Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535753/Gau-27271.inp" -scrdir="/scratch/webmo-13362/535753/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27272. 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 20-Oct-2020 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=8GB %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; ----------------------------------------- 4-(4-methoxyphenyl)morpholine rerun check ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 H 12 B12 11 A11 6 D10 0 H 12 B13 11 A12 6 D11 0 H 12 B14 11 A13 6 D12 0 H 5 B15 4 A14 3 D13 0 H 4 B16 3 A15 8 D14 0 C 2 B17 3 A16 4 D15 0 C 18 B18 2 A17 3 D16 0 O 19 B19 18 A18 2 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 H 21 B22 1 A21 2 D20 0 H 19 B23 20 A22 21 D21 0 H 19 B24 20 A23 21 D22 0 H 18 B25 19 A24 20 D23 0 H 18 B26 19 A25 20 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.46149 B2 1.41418 B3 1.40595 B4 1.3948 B5 1.39896 B6 1.39801 B7 1.39113 B8 1.08442 B9 1.08589 B10 1.37113 B11 1.41557 B12 1.09194 B13 1.09893 B14 1.09901 B15 1.08443 B16 1.0859 B17 1.46758 B18 1.53324 B19 1.42357 B20 1.53291 B21 1.09509 B22 1.10261 B23 1.09516 B24 1.10332 B25 1.09884 B26 1.09186 B27 1.09941 B28 1.09323 A1 120.44236 A2 119.80494 A3 121.97668 A4 120.16349 A5 118.68844 A6 120.86613 A7 118.10309 A8 118.60258 A9 125.09411 A10 117.87407 A11 106.05182 A12 111.74659 A13 111.7396 A14 118.77962 A15 119.57788 A16 119.32702 A17 111.14481 A18 111.18375 A19 112.22191 A20 111.0981 A21 110.58012 A22 106.24514 A23 110.12498 A24 108.95239 A25 110.05887 A26 107.51278 A27 109.97565 D1 167.48905 D2 -178.07459 D3 1.25836 D4 -0.37627 D5 -0.78333 D6 -178.11681 D7 -179.69886 D8 179.58321 D9 -0.24052 D10 179.69391 D11 -61.47391 D12 60.8628 D13 179.93838 D14 177.27809 D15 -49.81673 D16 -93.56761 D17 -55.80204 D18 92.74409 D19 173.17775 D20 -66.24275 D21 179.704 D22 -62.8981 D23 63.75639 D24 -178.1333 D25 -148.7568 D26 -32.24527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 estimate D2E/DX2 ! ! R2 R(1,21) 1.5329 estimate D2E/DX2 ! ! R3 R(1,28) 1.0994 estimate D2E/DX2 ! ! R4 R(1,29) 1.0932 estimate D2E/DX2 ! ! R5 R(2,3) 1.4142 estimate D2E/DX2 ! ! R6 R(2,18) 1.4676 estimate D2E/DX2 ! ! R7 R(3,4) 1.406 estimate D2E/DX2 ! ! R8 R(3,8) 1.4095 estimate D2E/DX2 ! ! R9 R(4,5) 1.3948 estimate D2E/DX2 ! ! R10 R(4,17) 1.0859 estimate D2E/DX2 ! ! R11 R(5,6) 1.399 estimate D2E/DX2 ! ! R12 R(5,16) 1.0844 estimate D2E/DX2 ! ! R13 R(6,7) 1.398 estimate D2E/DX2 ! ! R14 R(6,11) 1.3711 estimate D2E/DX2 ! ! R15 R(7,8) 1.3911 estimate D2E/DX2 ! ! R16 R(7,10) 1.0859 estimate D2E/DX2 ! ! R17 R(8,9) 1.0844 estimate D2E/DX2 ! ! R18 R(11,12) 1.4156 estimate D2E/DX2 ! ! R19 R(12,13) 1.0919 estimate D2E/DX2 ! ! R20 R(12,14) 1.0989 estimate D2E/DX2 ! ! R21 R(12,15) 1.099 estimate D2E/DX2 ! ! R22 R(18,19) 1.5332 estimate D2E/DX2 ! ! R23 R(18,26) 1.0988 estimate D2E/DX2 ! ! R24 R(18,27) 1.0919 estimate D2E/DX2 ! ! R25 R(19,20) 1.4236 estimate D2E/DX2 ! ! R26 R(19,24) 1.0952 estimate D2E/DX2 ! ! R27 R(19,25) 1.1033 estimate D2E/DX2 ! ! R28 R(20,21) 1.4245 estimate D2E/DX2 ! ! R29 R(21,22) 1.0951 estimate D2E/DX2 ! ! R30 R(21,23) 1.1026 estimate D2E/DX2 ! ! A1 A(2,1,21) 112.2219 estimate D2E/DX2 ! ! A2 A(2,1,28) 107.5128 estimate D2E/DX2 ! ! A3 A(2,1,29) 109.9756 estimate D2E/DX2 ! ! A4 A(21,1,28) 107.9042 estimate D2E/DX2 ! ! A5 A(21,1,29) 111.697 estimate D2E/DX2 ! ! A6 A(28,1,29) 107.2942 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4424 estimate D2E/DX2 ! ! A8 A(1,2,18) 110.4692 estimate D2E/DX2 ! ! A9 A(3,2,18) 119.327 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.8049 estimate D2E/DX2 ! ! A11 A(2,3,8) 123.2225 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.9066 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.9767 estimate D2E/DX2 ! ! A14 A(3,4,17) 119.5779 estimate D2E/DX2 ! ! A15 A(5,4,17) 118.422 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1635 estimate D2E/DX2 ! ! A17 A(4,5,16) 118.7796 estimate D2E/DX2 ! ! A18 A(6,5,16) 121.0434 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.6884 estimate D2E/DX2 ! ! A20 A(5,6,11) 125.0941 estimate D2E/DX2 ! ! A21 A(7,6,11) 116.2174 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.8661 estimate D2E/DX2 ! ! A23 A(6,7,10) 118.6026 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.5223 estimate D2E/DX2 ! ! A25 A(3,8,7) 121.382 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.5103 estimate D2E/DX2 ! ! A27 A(7,8,9) 118.1031 estimate D2E/DX2 ! ! A28 A(6,11,12) 117.8741 estimate D2E/DX2 ! ! A29 A(11,12,13) 106.0518 estimate D2E/DX2 ! ! A30 A(11,12,14) 111.7466 estimate D2E/DX2 ! ! A31 A(11,12,15) 111.7396 estimate D2E/DX2 ! ! A32 A(13,12,14) 109.1483 estimate D2E/DX2 ! ! A33 A(13,12,15) 109.1506 estimate D2E/DX2 ! ! A34 A(14,12,15) 108.9208 estimate D2E/DX2 ! ! A35 A(2,18,19) 111.1448 estimate D2E/DX2 ! ! A36 A(2,18,26) 108.5418 estimate D2E/DX2 ! ! A37 A(2,18,27) 110.1711 estimate D2E/DX2 ! ! A38 A(19,18,26) 108.9524 estimate D2E/DX2 ! ! A39 A(19,18,27) 110.0589 estimate D2E/DX2 ! ! A40 A(26,18,27) 107.8906 estimate D2E/DX2 ! ! A41 A(18,19,20) 111.1837 estimate D2E/DX2 ! ! A42 A(18,19,24) 111.017 estimate D2E/DX2 ! ! A43 A(18,19,25) 109.6169 estimate D2E/DX2 ! ! A44 A(20,19,24) 106.2451 estimate D2E/DX2 ! ! A45 A(20,19,25) 110.125 estimate D2E/DX2 ! ! A46 A(24,19,25) 108.5763 estimate D2E/DX2 ! ! A47 A(19,20,21) 111.4106 estimate D2E/DX2 ! ! A48 A(1,21,20) 110.3562 estimate D2E/DX2 ! ! A49 A(1,21,22) 111.0981 estimate D2E/DX2 ! ! A50 A(1,21,23) 110.5801 estimate D2E/DX2 ! ! A51 A(20,21,22) 106.2535 estimate D2E/DX2 ! ! A52 A(20,21,23) 109.9161 estimate D2E/DX2 ! ! A53 A(22,21,23) 108.5303 estimate D2E/DX2 ! ! D1 D(21,1,2,3) 92.7441 estimate D2E/DX2 ! ! D2 D(21,1,2,18) -52.9227 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -148.7568 estimate D2E/DX2 ! ! D4 D(28,1,2,18) 65.5764 estimate D2E/DX2 ! ! D5 D(29,1,2,3) -32.2453 estimate D2E/DX2 ! ! D6 D(29,1,2,18) -177.912 estimate D2E/DX2 ! ! D7 D(2,1,21,20) 55.5882 estimate D2E/DX2 ! ! D8 D(2,1,21,22) 173.1778 estimate D2E/DX2 ! ! D9 D(2,1,21,23) -66.2428 estimate D2E/DX2 ! ! D10 D(28,1,21,20) -62.6796 estimate D2E/DX2 ! ! D11 D(28,1,21,22) 54.91 estimate D2E/DX2 ! ! D12 D(28,1,21,23) 175.4895 estimate D2E/DX2 ! ! D13 D(29,1,21,20) 179.6248 estimate D2E/DX2 ! ! D14 D(29,1,21,22) -62.7857 estimate D2E/DX2 ! ! D15 D(29,1,21,23) 57.7938 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 167.489 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -9.4651 estimate D2E/DX2 ! ! D18 D(18,2,3,4) -49.8167 estimate D2E/DX2 ! ! D19 D(18,2,3,8) 133.2292 estimate D2E/DX2 ! ! D20 D(1,2,18,19) 52.5334 estimate D2E/DX2 ! ! D21 D(1,2,18,26) -67.2695 estimate D2E/DX2 ! ! D22 D(1,2,18,27) 174.7996 estimate D2E/DX2 ! ! D23 D(3,2,18,19) -93.5676 estimate D2E/DX2 ! ! D24 D(3,2,18,26) 146.6295 estimate D2E/DX2 ! ! D25 D(3,2,18,27) 28.6986 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -178.0746 estimate D2E/DX2 ! ! D27 D(2,3,4,17) 0.1353 estimate D2E/DX2 ! ! D28 D(8,3,4,5) -0.9318 estimate D2E/DX2 ! ! D29 D(8,3,4,17) 177.2781 estimate D2E/DX2 ! ! D30 D(2,3,8,7) 176.7902 estimate D2E/DX2 ! ! D31 D(2,3,8,9) -4.0035 estimate D2E/DX2 ! ! D32 D(4,3,8,7) -0.2461 estimate D2E/DX2 ! ! D33 D(4,3,8,9) 178.9603 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 1.2584 estimate D2E/DX2 ! ! D35 D(3,4,5,16) 179.9384 estimate D2E/DX2 ! ! D36 D(17,4,5,6) -176.9714 estimate D2E/DX2 ! ! D37 D(17,4,5,16) 1.7086 estimate D2E/DX2 ! ! D38 D(4,5,6,7) -0.3763 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 179.5832 estimate D2E/DX2 ! ! D40 D(16,5,6,7) -179.0259 estimate D2E/DX2 ! ! D41 D(16,5,6,11) 0.9335 estimate D2E/DX2 ! ! D42 D(5,6,7,8) -0.7833 estimate D2E/DX2 ! ! D43 D(5,6,7,10) -179.6989 estimate D2E/DX2 ! ! D44 D(11,6,7,8) 179.2536 estimate D2E/DX2 ! ! D45 D(11,6,7,10) 0.3381 estimate D2E/DX2 ! ! D46 D(5,6,11,12) -0.2405 estimate D2E/DX2 ! ! D47 D(7,6,11,12) 179.7199 estimate D2E/DX2 ! ! D48 D(6,7,8,3) 1.1081 estimate D2E/DX2 ! ! D49 D(6,7,8,9) -178.1168 estimate D2E/DX2 ! ! D50 D(10,7,8,3) -179.9972 estimate D2E/DX2 ! ! D51 D(10,7,8,9) 0.7779 estimate D2E/DX2 ! ! D52 D(6,11,12,13) 179.6939 estimate D2E/DX2 ! ! D53 D(6,11,12,14) -61.4739 estimate D2E/DX2 ! ! D54 D(6,11,12,15) 60.8628 estimate D2E/DX2 ! ! D55 D(2,18,19,20) -55.802 estimate D2E/DX2 ! ! D56 D(2,18,19,24) -173.8558 estimate D2E/DX2 ! ! D57 D(2,18,19,25) 66.1947 estimate D2E/DX2 ! ! D58 D(26,18,19,20) 63.7564 estimate D2E/DX2 ! ! D59 D(26,18,19,24) -54.2974 estimate D2E/DX2 ! ! D60 D(26,18,19,25) -174.2469 estimate D2E/DX2 ! ! D61 D(27,18,19,20) -178.1333 estimate D2E/DX2 ! ! D62 D(27,18,19,24) 63.8129 estimate D2E/DX2 ! ! D63 D(27,18,19,25) -56.1366 estimate D2E/DX2 ! ! D64 D(18,19,20,21) 58.803 estimate D2E/DX2 ! ! D65 D(24,19,20,21) 179.704 estimate D2E/DX2 ! ! D66 D(25,19,20,21) -62.8981 estimate D2E/DX2 ! ! D67 D(19,20,21,1) -58.113 estimate D2E/DX2 ! ! D68 D(19,20,21,22) -178.6501 estimate D2E/DX2 ! ! D69 D(19,20,21,23) 64.1096 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= 162 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.461494 3 6 0 1.219223 0.000000 2.178020 4 6 0 1.218259 0.264279 3.558912 5 6 0 2.397459 0.314609 4.302157 6 6 0 3.632984 0.125266 3.673896 7 6 0 3.655444 -0.121134 2.297949 8 6 0 2.474339 -0.193907 1.566559 9 1 0 2.542169 -0.417955 0.507708 10 1 0 4.614908 -0.272821 1.812587 11 8 0 4.850879 0.161662 4.302710 12 6 0 4.869369 0.414720 5.695357 13 1 0 5.920121 0.395487 5.991800 14 1 0 4.444930 1.399416 5.935921 15 1 0 4.322314 -0.355851 6.256403 16 1 0 2.336493 0.523659 5.364493 17 1 0 0.278961 0.464543 4.065667 18 6 0 -1.135370 -0.775462 1.974714 19 6 0 -1.174297 -2.176533 1.353179 20 8 0 -1.204144 -2.108008 -0.068429 21 6 0 -0.067937 -1.417430 -0.579740 22 1 0 -0.188266 -1.392900 -1.667921 23 1 0 0.851044 -1.978141 -0.341358 24 1 0 -2.080019 -2.714231 1.653069 25 1 0 -0.295703 -2.754400 1.687020 26 1 0 -2.063887 -0.246022 1.719779 27 1 0 -1.079502 -0.849800 3.062611 28 1 0 -0.896399 0.543802 -0.330833 29 1 0 0.868998 0.548197 -0.373471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461494 0.000000 3 C 2.496052 1.414183 0.000000 4 C 3.770923 2.439911 1.405955 0.000000 5 C 4.935113 3.730437 2.449322 1.394797 0.000000 6 C 5.168343 4.255465 2.842460 2.421454 1.398958 7 C 4.319434 3.751880 2.442177 2.771000 2.406085 8 C 2.934972 2.484149 1.409539 2.399405 2.783522 9 H 2.625848 2.747184 2.171363 3.395296 3.867226 10 H 4.965610 4.636278 3.426171 3.856857 3.385278 11 O 6.486176 5.624026 4.210626 3.709405 2.458182 12 C 7.504654 6.465937 5.085982 4.232922 2.839254 13 H 8.432432 7.465114 6.066282 5.295627 3.907759 14 H 7.546584 6.460361 5.146394 4.165346 2.835159 15 H 7.612595 6.465306 5.137024 4.158867 2.823767 16 H 5.874624 4.578955 3.417035 2.139590 1.084425 17 H 4.101617 2.659950 2.159422 1.085903 2.136923 18 C 2.406221 1.467583 2.487324 3.021641 4.368767 19 C 2.819107 2.475481 3.338652 4.067819 5.259250 20 O 2.428651 2.869551 3.919558 4.965218 6.159760 21 C 1.532913 2.486033 3.357250 4.648752 5.736816 22 H 2.181186 3.430575 4.325789 5.660772 6.726320 23 H 2.180331 2.808486 3.224262 4.513912 5.404659 24 H 3.798179 3.424942 4.304372 4.835536 6.019913 25 H 3.243485 2.779392 3.181635 3.861151 4.848802 26 H 2.697740 2.094486 3.324053 3.796749 5.185229 27 H 3.356646 2.109754 2.605532 2.601384 3.870605 28 H 1.099410 2.076460 3.326547 4.436218 5.689167 29 H 1.093233 2.103039 2.633113 3.958059 4.924658 6 7 8 9 10 6 C 0.000000 7 C 1.398015 0.000000 8 C 2.425942 1.391127 0.000000 9 H 3.392597 2.128955 1.084420 0.000000 10 H 2.141756 1.085890 2.156105 2.453573 0.000000 11 O 1.371131 2.351192 3.641550 4.479748 2.538734 12 C 2.387203 3.647346 4.811815 5.746383 3.951375 13 H 3.267522 4.363507 5.639464 6.492112 4.429000 14 H 2.720198 4.021219 5.051062 6.032316 4.452769 15 H 2.715878 4.021090 5.043399 6.018328 4.454212 16 H 2.167424 3.399865 3.867584 4.951496 4.294367 17 H 3.393827 3.855966 3.390985 4.308130 4.941711 18 C 5.141568 4.846083 3.678967 3.975451 5.774480 19 C 5.813257 5.333259 4.157991 4.197564 6.111470 20 O 6.510784 5.758733 4.457377 4.150069 6.384943 21 C 5.845523 4.881091 3.544966 2.999025 5.381673 22 H 6.741051 5.667417 4.357627 3.624797 6.036471 23 H 5.318437 4.275404 3.075505 2.452549 4.659857 24 H 6.692151 6.327366 5.205930 5.286716 7.127971 25 H 5.260678 4.787367 3.774092 3.860475 5.503462 26 H 6.034133 5.749837 4.541112 4.765967 6.679494 27 H 4.850974 4.851327 3.911286 4.453148 5.858479 28 H 6.060390 5.298293 3.937789 3.667680 5.969558 29 H 4.919315 3.917750 2.625177 2.123541 4.414155 11 12 13 14 15 11 O 0.000000 12 C 1.415573 0.000000 13 H 2.012704 1.091938 0.000000 14 H 2.089069 1.098929 1.785269 0.000000 15 H 2.089046 1.099009 1.785360 1.788492 0.000000 16 H 2.753282 2.556716 3.640375 2.353505 2.347877 17 H 4.588067 4.871366 5.961329 4.661237 4.671303 18 C 6.490989 7.163561 8.202930 7.180599 6.949478 19 C 7.104199 7.880038 8.857927 8.084841 7.587439 20 O 7.805226 8.744881 9.682407 8.959145 8.579935 21 C 7.108207 8.192107 9.073514 8.411566 8.193541 22 H 7.966057 9.114001 9.959018 9.331770 9.176911 23 H 6.491903 7.636403 8.452132 7.982991 7.629678 24 H 7.957934 8.626959 9.617545 8.822691 8.230584 25 H 6.467809 7.265539 8.190811 7.601378 6.925199 26 H 7.392681 8.019466 9.077780 7.927675 7.834321 27 H 6.142501 6.627174 7.689319 6.620743 6.294753 28 H 7.392357 8.341205 9.298528 8.278531 8.451983 29 H 6.153979 7.269901 8.127351 7.302074 7.529802 16 17 18 19 20 16 H 0.000000 17 H 2.433903 0.000000 18 C 5.023162 2.812477 0.000000 19 C 5.975561 4.055223 1.533239 0.000000 20 O 6.998459 5.090026 2.440254 1.423571 0.000000 21 C 6.699479 5.024138 2.841966 2.352965 1.424536 22 H 7.713783 6.045032 3.814056 3.273130 2.025281 23 H 6.404865 5.071080 3.279705 2.648173 2.077295 24 H 6.615450 4.635733 2.180514 1.095164 2.024405 25 H 5.585511 4.043488 2.168872 1.103316 2.079588 26 H 5.765388 3.390727 1.098837 2.156998 2.720999 27 H 4.342128 2.139870 1.091864 2.165956 3.376689 28 H 6.548949 4.551589 2.667042 3.211441 2.682473 29 H 5.922700 4.478960 3.359097 3.818446 3.383252 21 22 23 24 25 21 C 0.000000 22 H 1.095088 0.000000 23 H 1.102611 1.783940 0.000000 24 H 3.273469 4.043961 3.620870 0.000000 25 H 2.641508 3.622271 2.455997 1.785091 0.000000 26 H 3.262484 4.038538 3.968041 2.469162 3.069122 27 H 3.822589 4.844294 4.072735 2.542429 2.476710 28 H 2.143534 2.457655 3.068203 3.993946 3.912889 29 H 2.187255 2.561496 2.526606 4.842211 4.063163 26 27 28 29 26 H 0.000000 27 H 1.771089 0.000000 28 H 2.488345 3.673025 0.000000 29 H 3.689756 4.190192 1.765917 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389851 0.833386 -1.010246 2 7 0 1.483387 -0.295177 -0.808671 3 6 0 0.128331 -0.074157 -0.469720 4 6 0 -0.790764 -1.136034 -0.535978 5 6 0 -2.144561 -0.960101 -0.250078 6 6 0 -2.632332 0.306091 0.090394 7 6 0 -1.736646 1.378143 0.144213 8 6 0 -0.383400 1.191417 -0.118643 9 1 0 0.276370 2.047851 -0.033849 10 1 0 -2.115882 2.359385 0.413473 11 8 0 -3.940718 0.594695 0.381658 12 6 0 -4.878944 -0.464119 0.331744 13 1 0 -5.843010 -0.026074 0.598245 14 1 0 -4.947144 -0.900595 -0.674478 15 1 0 -4.633635 -1.259535 1.049349 16 1 0 -2.808024 -1.815154 -0.318480 17 1 0 -0.451501 -2.120058 -0.845467 18 6 0 2.198947 -1.427391 -0.208783 19 6 0 2.949324 -0.998979 1.057795 20 8 0 3.836918 0.081140 0.789328 21 6 0 3.139894 1.210787 0.272262 22 1 0 3.898812 1.975128 0.074666 23 1 0 2.440040 1.599617 1.030395 24 1 0 3.568686 -1.816062 1.442699 25 1 0 2.224541 -0.709840 1.837792 26 1 0 2.923685 -1.810094 -0.940723 27 1 0 1.500289 -2.233405 0.024424 28 1 0 3.134231 0.529965 -1.760270 29 1 0 1.841039 1.684166 -1.422723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9894089 0.3232914 0.3023044 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.4699199544 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 4.09D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -633.361440947 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16879 -19.14621 -14.33949 -10.23609 -10.23400 Alpha occ. eigenvalues -- -10.22988 -10.22922 -10.21774 -10.21538 -10.21440 Alpha occ. eigenvalues -- -10.18354 -10.18195 -10.18144 -10.17925 -1.05401 Alpha occ. eigenvalues -- -1.03274 -0.93329 -0.83725 -0.77333 -0.75232 Alpha occ. eigenvalues -- -0.73974 -0.70454 -0.66535 -0.65680 -0.60585 Alpha occ. eigenvalues -- -0.59755 -0.56120 -0.53170 -0.51001 -0.48414 Alpha occ. eigenvalues -- -0.47503 -0.47074 -0.46384 -0.46154 -0.44810 Alpha occ. eigenvalues -- -0.43947 -0.42120 -0.41401 -0.40045 -0.39491 Alpha occ. eigenvalues -- -0.38382 -0.36998 -0.36732 -0.35982 -0.34591 Alpha occ. eigenvalues -- -0.32521 -0.31835 -0.30941 -0.27199 -0.24508 Alpha occ. eigenvalues -- -0.23912 -0.17547 Alpha virt. eigenvalues -- 0.00238 0.02697 0.08847 0.10383 0.11089 Alpha virt. eigenvalues -- 0.11285 0.12011 0.12926 0.14109 0.14632 Alpha virt. eigenvalues -- 0.14970 0.15595 0.15867 0.16556 0.16962 Alpha virt. eigenvalues -- 0.17410 0.18029 0.18759 0.19740 0.21178 Alpha virt. eigenvalues -- 0.22955 0.24041 0.24684 0.26015 0.26176 Alpha virt. eigenvalues -- 0.27082 0.28466 0.34288 0.35175 0.37359 Alpha virt. eigenvalues -- 0.38112 0.47872 0.48978 0.50959 0.52324 Alpha virt. eigenvalues -- 0.53235 0.54436 0.55340 0.55757 0.56241 Alpha virt. eigenvalues -- 0.56536 0.56912 0.57770 0.58583 0.58968 Alpha virt. eigenvalues -- 0.59824 0.61134 0.61978 0.62048 0.63582 Alpha virt. eigenvalues -- 0.63731 0.65702 0.66967 0.68525 0.72439 Alpha virt. eigenvalues -- 0.74128 0.75245 0.77278 0.78480 0.79839 Alpha virt. eigenvalues -- 0.82424 0.83083 0.83786 0.84991 0.85248 Alpha virt. eigenvalues -- 0.85764 0.86543 0.86835 0.88395 0.89209 Alpha virt. eigenvalues -- 0.90415 0.91333 0.92873 0.93437 0.93765 Alpha virt. eigenvalues -- 0.95012 0.96007 0.96509 0.97343 1.00061 Alpha virt. eigenvalues -- 1.03122 1.03957 1.04845 1.05569 1.09515 Alpha virt. eigenvalues -- 1.12655 1.14667 1.17193 1.17914 1.19536 Alpha virt. eigenvalues -- 1.22300 1.22789 1.27627 1.30175 1.32213 Alpha virt. eigenvalues -- 1.35049 1.36879 1.38278 1.40306 1.43146 Alpha virt. eigenvalues -- 1.43777 1.46702 1.47356 1.47658 1.50984 Alpha virt. eigenvalues -- 1.52679 1.53501 1.56330 1.61145 1.62683 Alpha virt. eigenvalues -- 1.64622 1.69747 1.70434 1.76908 1.81108 Alpha virt. eigenvalues -- 1.83413 1.83663 1.84231 1.85218 1.87194 Alpha virt. eigenvalues -- 1.89943 1.91345 1.94717 1.97305 1.98338 Alpha virt. eigenvalues -- 1.99021 1.99660 2.01699 2.04030 2.05210 Alpha virt. eigenvalues -- 2.05362 2.08192 2.09077 2.10367 2.11333 Alpha virt. eigenvalues -- 2.12028 2.12695 2.15283 2.15715 2.16748 Alpha virt. eigenvalues -- 2.23843 2.25150 2.25954 2.28430 2.29936 Alpha virt. eigenvalues -- 2.31898 2.33517 2.36278 2.36649 2.40510 Alpha virt. eigenvalues -- 2.42759 2.43545 2.47414 2.50520 2.53634 Alpha virt. eigenvalues -- 2.55740 2.59600 2.61604 2.63247 2.65504 Alpha virt. eigenvalues -- 2.69467 2.71280 2.73512 2.73882 2.76849 Alpha virt. eigenvalues -- 2.78284 2.80609 2.88129 2.93951 2.94247 Alpha virt. eigenvalues -- 2.99887 3.05950 3.22423 3.43593 3.92737 Alpha virt. eigenvalues -- 4.06371 4.11575 4.12186 4.12454 4.20287 Alpha virt. eigenvalues -- 4.23738 4.32508 4.36055 4.40457 4.46722 Alpha virt. eigenvalues -- 4.51324 4.55566 4.78746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002408 0.326674 -0.041097 0.004731 -0.000088 -0.000008 2 N 0.326674 6.975968 0.283180 -0.063728 0.004869 0.000333 3 C -0.041097 0.283180 4.551506 0.536440 -0.016678 -0.033649 4 C 0.004731 -0.063728 0.536440 5.009713 0.490108 -0.005550 5 C -0.000088 0.004869 -0.016678 0.490108 5.096104 0.470197 6 C -0.000008 0.000333 -0.033649 -0.005550 0.470197 4.518805 7 C 0.000112 0.005286 -0.016044 -0.038379 -0.065457 0.548287 8 C -0.006023 -0.070736 0.522202 -0.059738 -0.042489 -0.020558 9 H 0.004822 -0.010853 -0.041851 0.005874 0.000326 0.004257 10 H 0.000003 -0.000089 0.003723 0.000135 0.007888 -0.035636 11 O -0.000000 0.000000 0.000170 0.003951 -0.061798 0.273331 12 C 0.000000 -0.000000 -0.000009 0.000378 -0.006585 -0.044081 13 H 0.000000 -0.000000 0.000000 0.000001 0.000201 0.003257 14 H 0.000000 0.000000 -0.000008 -0.000172 0.004668 -0.003986 15 H -0.000000 0.000000 0.000002 -0.000203 0.005073 -0.004396 16 H 0.000002 -0.000105 0.003516 -0.037404 0.350779 -0.046055 17 H -0.000067 -0.006799 -0.038914 0.344834 -0.037906 0.003286 18 C -0.055040 0.329672 -0.036146 -0.011792 0.000202 -0.000007 19 C -0.016059 -0.056769 0.000056 0.000342 -0.000005 -0.000000 20 O -0.045385 -0.009193 -0.000518 0.000009 0.000000 -0.000000 21 C 0.345525 -0.051224 -0.001274 -0.000167 0.000006 -0.000001 22 H -0.033017 0.004313 -0.000094 0.000003 -0.000000 0.000000 23 H -0.050988 -0.005106 0.002612 -0.000035 -0.000007 0.000006 24 H 0.000008 0.004515 -0.000151 -0.000041 0.000000 0.000000 25 H -0.000544 -0.004711 0.004094 0.000182 -0.000039 0.000002 26 H -0.000910 -0.050910 0.003587 0.000215 -0.000011 0.000000 27 H 0.005451 -0.033964 -0.007636 0.006360 0.000047 -0.000010 28 H 0.370123 -0.053176 0.004102 -0.000090 0.000000 0.000000 29 H 0.349129 -0.032162 -0.008289 0.000084 -0.000017 -0.000015 7 8 9 10 11 12 1 C 0.000112 -0.006023 0.004822 0.000003 -0.000000 0.000000 2 N 0.005286 -0.070736 -0.010853 -0.000089 0.000000 -0.000000 3 C -0.016044 0.522202 -0.041851 0.003723 0.000170 -0.000009 4 C -0.038379 -0.059738 0.005874 0.000135 0.003951 0.000378 5 C -0.065457 -0.042489 0.000326 0.007888 -0.061798 -0.006585 6 C 0.548287 -0.020558 0.004257 -0.035636 0.273331 -0.044081 7 C 4.979070 0.513853 -0.041226 0.342107 -0.052845 0.004013 8 C 0.513853 5.027051 0.348956 -0.040316 0.003304 -0.000122 9 H -0.041226 0.348956 0.608415 -0.006782 -0.000059 0.000003 10 H 0.342107 -0.040316 -0.006782 0.594731 0.000010 -0.000221 11 O -0.052845 0.003304 -0.000059 0.000010 8.207999 0.253831 12 C 0.004013 -0.000122 0.000003 -0.000221 0.253831 4.889339 13 H -0.000108 0.000004 -0.000000 -0.000030 -0.034005 0.386347 14 H 0.000065 0.000003 0.000000 0.000034 -0.036439 0.361553 15 H 0.000058 -0.000011 -0.000000 0.000027 -0.036483 0.360679 16 H 0.004819 0.000687 0.000015 -0.000184 -0.007670 0.005965 17 H 0.000504 0.006232 -0.000198 0.000015 -0.000048 -0.000007 18 C -0.000095 0.004142 0.000052 0.000001 -0.000000 0.000000 19 C -0.000007 0.000481 -0.000025 0.000000 0.000000 0.000000 20 O 0.000000 0.000105 -0.000037 0.000000 0.000000 0.000000 21 C -0.000020 -0.000898 -0.000926 0.000001 0.000000 -0.000000 22 H 0.000002 0.000014 -0.000044 -0.000000 -0.000000 0.000000 23 H -0.000056 -0.000431 0.003154 -0.000006 0.000000 -0.000000 24 H 0.000000 -0.000007 -0.000001 0.000000 -0.000000 -0.000000 25 H -0.000015 -0.000035 0.000049 -0.000001 0.000000 -0.000000 26 H 0.000003 -0.000202 -0.000005 -0.000000 0.000000 -0.000000 27 H -0.000005 -0.000075 0.000000 0.000000 -0.000000 0.000000 28 H -0.000001 0.000169 0.000005 -0.000000 0.000000 -0.000000 29 H 0.000292 0.005980 0.002212 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000000 0.000002 -0.000067 -0.055040 2 N -0.000000 0.000000 0.000000 -0.000105 -0.006799 0.329672 3 C 0.000000 -0.000008 0.000002 0.003516 -0.038914 -0.036146 4 C 0.000001 -0.000172 -0.000203 -0.037404 0.344834 -0.011792 5 C 0.000201 0.004668 0.005073 0.350779 -0.037906 0.000202 6 C 0.003257 -0.003986 -0.004396 -0.046055 0.003286 -0.000007 7 C -0.000108 0.000065 0.000058 0.004819 0.000504 -0.000095 8 C 0.000004 0.000003 -0.000011 0.000687 0.006232 0.004142 9 H -0.000000 0.000000 -0.000000 0.000015 -0.000198 0.000052 10 H -0.000030 0.000034 0.000027 -0.000184 0.000015 0.000001 11 O -0.034005 -0.036439 -0.036483 -0.007670 -0.000048 -0.000000 12 C 0.386347 0.361553 0.360679 0.005965 -0.000007 0.000000 13 H 0.543046 -0.032531 -0.032301 -0.000124 -0.000000 0.000000 14 H -0.032531 0.609053 -0.051811 0.001751 0.000004 -0.000000 15 H -0.032301 -0.051811 0.610489 0.002099 0.000001 0.000000 16 H -0.000124 0.001751 0.002099 0.600189 -0.006328 -0.000001 17 H -0.000000 0.000004 0.000001 -0.006328 0.603343 0.000470 18 C 0.000000 -0.000000 0.000000 -0.000001 0.000470 5.008175 19 C -0.000000 0.000000 -0.000000 -0.000000 0.000219 0.347138 20 O 0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.045034 21 C 0.000000 0.000000 -0.000000 -0.000000 0.000005 -0.014779 22 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000155 23 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000514 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.033371 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000004 -0.051676 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000274 0.366309 27 H 0.000000 -0.000000 0.000000 0.000013 0.003382 0.352069 28 H -0.000000 -0.000000 0.000000 -0.000000 -0.000014 -0.002091 29 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.005489 19 20 21 22 23 24 1 C -0.016059 -0.045385 0.345525 -0.033017 -0.050988 0.000008 2 N -0.056769 -0.009193 -0.051224 0.004313 -0.005106 0.004515 3 C 0.000056 -0.000518 -0.001274 -0.000094 0.002612 -0.000151 4 C 0.000342 0.000009 -0.000167 0.000003 -0.000035 -0.000041 5 C -0.000005 0.000000 0.000006 -0.000000 -0.000007 0.000000 6 C -0.000000 -0.000000 -0.000001 0.000000 0.000006 0.000000 7 C -0.000007 0.000000 -0.000020 0.000002 -0.000056 0.000000 8 C 0.000481 0.000105 -0.000898 0.000014 -0.000431 -0.000007 9 H -0.000025 -0.000037 -0.000926 -0.000044 0.003154 -0.000001 10 H 0.000000 0.000000 0.000001 -0.000000 -0.000006 0.000000 11 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H 0.000219 -0.000001 0.000005 -0.000000 -0.000000 -0.000001 18 C 0.347138 -0.045034 -0.014779 -0.000155 -0.000514 -0.033371 19 C 4.897068 0.261611 -0.034926 0.006083 -0.008765 0.366339 20 O 0.261611 8.189632 0.259986 -0.036106 -0.040248 -0.036355 21 C -0.034926 0.259986 4.908623 0.365570 0.352649 0.005991 22 H 0.006083 -0.036106 0.365570 0.587079 -0.037459 -0.000133 23 H -0.008765 -0.040248 0.352649 -0.037459 0.635847 -0.000144 24 H 0.366339 -0.036355 0.005991 -0.000133 -0.000144 0.588123 25 H 0.351704 -0.040832 -0.008589 -0.000109 0.013083 -0.037560 26 H -0.051630 0.001799 -0.002320 0.000068 0.000316 -0.002160 27 H -0.029470 0.002922 0.000041 0.000018 0.000096 0.000902 28 H -0.002476 0.001680 -0.052858 -0.002315 0.006284 0.000058 29 H 0.000042 0.002981 -0.034371 0.001657 -0.000677 0.000023 25 26 27 28 29 1 C -0.000544 -0.000910 0.005451 0.370123 0.349129 2 N -0.004711 -0.050910 -0.033964 -0.053176 -0.032162 3 C 0.004094 0.003587 -0.007636 0.004102 -0.008289 4 C 0.000182 0.000215 0.006360 -0.000090 0.000084 5 C -0.000039 -0.000011 0.000047 0.000000 -0.000017 6 C 0.000002 0.000000 -0.000010 0.000000 -0.000015 7 C -0.000015 0.000003 -0.000005 -0.000001 0.000292 8 C -0.000035 -0.000202 -0.000075 0.000169 0.005980 9 H 0.000049 -0.000005 0.000000 0.000005 0.002212 10 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 11 O 0.000000 0.000000 -0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000013 -0.000000 0.000000 17 H -0.000004 -0.000274 0.003382 -0.000014 -0.000000 18 C -0.051676 0.366309 0.352069 -0.002091 0.005489 19 C 0.351704 -0.051630 -0.029470 -0.002476 0.000042 20 O -0.040832 0.001799 0.002922 0.001680 0.002981 21 C -0.008589 -0.002320 0.000041 -0.052858 -0.034371 22 H -0.000109 0.000068 0.000018 -0.002315 0.001657 23 H 0.013083 0.000316 0.000096 0.006284 -0.000677 24 H -0.037560 -0.002160 0.000902 0.000058 0.000023 25 H 0.637102 0.006399 0.000527 0.000358 0.000073 26 H 0.006399 0.600662 -0.027419 0.007739 0.000117 27 H 0.000527 -0.027419 0.576766 0.000088 -0.000131 28 H 0.000358 0.007739 0.000088 0.595581 -0.024592 29 H 0.000073 0.000117 -0.000131 -0.024592 0.579106 Mulliken charges: 1 1 C -0.159760 2 N -0.485282 3 C 0.327169 4 C -0.186065 5 C -0.199390 6 C 0.372190 7 C -0.184214 8 C -0.191542 9 H 0.123866 10 H 0.134588 11 O -0.513247 12 C -0.211083 13 H 0.166242 14 H 0.147815 15 H 0.146775 16 H 0.128037 17 H 0.128267 18 C -0.163017 19 C -0.030951 20 O -0.467018 21 C -0.036043 22 H 0.144624 23 H 0.130388 24 H 0.143964 25 H 0.130542 26 H 0.148626 27 H 0.150026 28 H 0.151425 29 H 0.153067 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.144732 2 N -0.485282 3 C 0.327169 4 C -0.057798 5 C -0.071353 6 C 0.372190 7 C -0.049626 8 C -0.067676 11 O -0.513247 12 C 0.249749 18 C 0.135635 19 C 0.243555 20 O -0.467018 21 C 0.238969 Electronic spatial extent (au): = 3673.1810 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8394 Y= -1.1162 Z= -0.1315 Tot= 1.4027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6682 YY= -75.9621 ZZ= -86.2507 XY= 5.6195 XZ= -2.9114 YZ= -1.2182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3745 YY= 5.3316 ZZ= -4.9571 XY= 5.6195 XZ= -2.9114 YZ= -1.2182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -89.0453 YYY= 1.5569 ZZZ= 6.6974 XYY= 11.9484 XXY= -23.3654 XXZ= -11.0393 XZZ= 3.2832 YZZ= -0.5902 YYZ= 1.8135 XYZ= -4.3307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3736.0752 YYYY= -582.0598 ZZZZ= -294.8974 XXXY= 94.8266 XXXZ= -84.5324 YYYX= -6.2984 YYYZ= 4.5975 ZZZX= 0.2577 ZZZY= -4.2756 XXYY= -701.6701 XXZZ= -701.6189 YYZZ= -150.4061 XXYZ= -18.5406 YYXZ= 4.1057 ZZXY= -3.3957 N-N= 8.954699199544D+02 E-N=-3.264118619190D+03 KE= 6.274574921182D+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 0.000000761 -0.000014170 -0.000002744 2 7 -0.000020103 0.000020366 -0.000001320 3 6 0.000001760 -0.000012996 0.000010830 4 6 -0.000016453 0.000010625 -0.000008175 5 6 -0.000001195 0.000004910 0.000018000 6 6 -0.000001969 0.000003641 -0.000017446 7 6 0.000013011 -0.000012029 0.000005979 8 6 0.000012848 0.000012625 -0.000009160 9 1 0.000001249 -0.000005889 0.000004634 10 1 -0.000001591 -0.000002875 -0.000002597 11 8 0.000013829 -0.000007964 -0.000002935 12 6 0.000001876 0.000003947 0.000017025 13 1 0.000001128 0.000008035 -0.000003397 14 1 -0.000002089 -0.000000647 0.000000612 15 1 -0.000001123 -0.000001732 -0.000007391 16 1 0.000006021 -0.000010354 0.000001811 17 1 -0.000001289 -0.000000624 -0.000001485 18 6 0.000015632 0.000002102 -0.000006163 19 6 0.000000253 0.000002095 -0.000013560 20 8 -0.000001230 -0.000001013 0.000009316 21 6 -0.000007415 0.000006142 0.000005733 22 1 0.000002537 0.000000681 -0.000004597 23 1 -0.000003772 -0.000001447 -0.000003441 24 1 0.000001817 -0.000003874 0.000004143 25 1 0.000000706 0.000000583 0.000003758 26 1 -0.000006228 0.000001238 0.000003160 27 1 -0.000004761 -0.000001158 -0.000000072 28 1 0.000002048 -0.000001713 -0.000001231 29 1 -0.000006257 0.000001491 0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020366 RMS 0.000007626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024388 RMS 0.000005711 Search for a local minimum. Step number 1 out of a maximum of 162 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 --- 0.00666 0.00916 0.01338 0.01486 0.01504 Eigenvalues --- 0.01845 0.02008 0.02071 0.02074 0.02087 Eigenvalues --- 0.02104 0.02117 0.02131 0.02142 0.02167 Eigenvalues --- 0.02337 0.03253 0.04246 0.04832 0.04962 Eigenvalues --- 0.05542 0.05811 0.06240 0.06369 0.08797 Eigenvalues --- 0.09147 0.09205 0.09509 0.10018 0.10634 Eigenvalues --- 0.10905 0.11586 0.11661 0.13400 0.15992 Eigenvalues --- 0.15996 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16267 0.16377 0.20243 0.22001 Eigenvalues --- 0.22470 0.22951 0.23993 0.24963 0.25000 Eigenvalues --- 0.25000 0.27836 0.29141 0.33318 0.33395 Eigenvalues --- 0.33747 0.33792 0.33801 0.33811 0.34223 Eigenvalues --- 0.34231 0.34442 0.34590 0.34598 0.34752 Eigenvalues --- 0.35290 0.35292 0.35398 0.35465 0.35466 Eigenvalues --- 0.40589 0.40775 0.41337 0.41641 0.43134 Eigenvalues --- 0.43349 0.44847 0.45299 0.46084 0.46869 Eigenvalues --- 0.50760 RFO step: Lambda=-4.87261070D-08 EMin= 6.65904016D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027397 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76182 0.00000 0.00000 0.00002 0.00002 2.76185 R2 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89678 R3 2.07758 -0.00000 0.00000 -0.00001 -0.00001 2.07758 R4 2.06591 -0.00000 0.00000 -0.00001 -0.00001 2.06590 R5 2.67242 0.00002 0.00000 0.00006 0.00006 2.67248 R6 2.77333 -0.00000 0.00000 -0.00002 -0.00002 2.77331 R7 2.65687 0.00000 0.00000 0.00001 0.00001 2.65687 R8 2.66364 0.00002 0.00000 0.00005 0.00005 2.66369 R9 2.63578 0.00002 0.00000 0.00004 0.00004 2.63582 R10 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R11 2.64365 0.00001 0.00000 0.00003 0.00003 2.64368 R12 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R13 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R14 2.59106 0.00001 0.00000 0.00003 0.00003 2.59109 R15 2.62885 0.00001 0.00000 0.00002 0.00002 2.62887 R16 2.05203 -0.00000 0.00000 -0.00000 -0.00000 2.05203 R17 2.04926 -0.00000 0.00000 -0.00001 -0.00001 2.04925 R18 2.67505 0.00001 0.00000 0.00002 0.00002 2.67507 R19 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R20 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R21 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07682 R22 2.89740 0.00000 0.00000 -0.00000 -0.00000 2.89740 R23 2.07650 0.00001 0.00000 0.00001 0.00001 2.07652 R24 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R25 2.69016 -0.00001 0.00000 -0.00003 -0.00003 2.69013 R26 2.06956 0.00000 0.00000 0.00000 0.00000 2.06956 R27 2.08497 0.00000 0.00000 0.00000 0.00000 2.08497 R28 2.69198 -0.00000 0.00000 -0.00000 -0.00000 2.69198 R29 2.06942 0.00000 0.00000 0.00001 0.00001 2.06943 R30 2.08363 -0.00000 0.00000 -0.00001 -0.00001 2.08362 A1 1.95864 0.00000 0.00000 0.00008 0.00008 1.95872 A2 1.87645 -0.00000 0.00000 -0.00002 -0.00002 1.87643 A3 1.91944 -0.00000 0.00000 0.00001 0.00001 1.91944 A4 1.88328 -0.00000 0.00000 -0.00005 -0.00005 1.88323 A5 1.94948 0.00000 0.00000 0.00002 0.00002 1.94950 A6 1.87264 -0.00000 0.00000 -0.00004 -0.00004 1.87260 A7 2.10212 0.00002 0.00000 0.00006 0.00006 2.10218 A8 1.92805 -0.00001 0.00000 -0.00005 -0.00005 1.92800 A9 2.08265 -0.00001 0.00000 -0.00009 -0.00009 2.08256 A10 2.09099 -0.00002 0.00000 -0.00006 -0.00006 2.09093 A11 2.15064 0.00002 0.00000 0.00008 0.00008 2.15072 A12 2.04041 -0.00000 0.00000 -0.00001 -0.00001 2.04039 A13 2.12889 -0.00000 0.00000 -0.00000 -0.00000 2.12889 A14 2.08703 -0.00000 0.00000 -0.00001 -0.00001 2.08702 A15 2.06685 0.00000 0.00000 0.00002 0.00002 2.06687 A16 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A17 2.07310 0.00001 0.00000 0.00004 0.00004 2.07314 A18 2.11261 -0.00001 0.00000 -0.00004 -0.00004 2.11257 A19 2.07150 0.00000 0.00000 0.00001 0.00001 2.07152 A20 2.18330 -0.00001 0.00000 -0.00005 -0.00005 2.18326 A21 2.02838 0.00001 0.00000 0.00003 0.00003 2.02841 A22 2.10951 -0.00000 0.00000 -0.00002 -0.00002 2.10949 A23 2.07001 0.00000 0.00000 0.00003 0.00003 2.07003 A24 2.10351 -0.00000 0.00000 -0.00001 -0.00001 2.10350 A25 2.11852 0.00000 0.00000 0.00002 0.00002 2.11854 A26 2.10330 -0.00000 0.00000 0.00000 0.00000 2.10330 A27 2.06129 -0.00000 0.00000 -0.00002 -0.00002 2.06126 A28 2.05729 -0.00002 0.00000 -0.00006 -0.00006 2.05723 A29 1.85095 0.00000 0.00000 0.00001 0.00001 1.85097 A30 1.95035 0.00000 0.00000 0.00000 0.00000 1.95035 A31 1.95022 -0.00001 0.00000 -0.00006 -0.00006 1.95016 A32 1.90500 -0.00000 0.00000 -0.00001 -0.00001 1.90499 A33 1.90504 0.00001 0.00000 0.00006 0.00006 1.90510 A34 1.90103 0.00000 0.00000 -0.00000 -0.00000 1.90103 A35 1.93984 0.00000 0.00000 -0.00002 -0.00002 1.93982 A36 1.89441 0.00000 0.00000 0.00005 0.00005 1.89446 A37 1.92285 -0.00000 0.00000 0.00002 0.00002 1.92287 A38 1.90158 -0.00000 0.00000 0.00002 0.00002 1.90160 A39 1.92089 -0.00000 0.00000 -0.00003 -0.00003 1.92086 A40 1.88305 -0.00000 0.00000 -0.00003 -0.00003 1.88301 A41 1.94052 -0.00000 0.00000 -0.00002 -0.00002 1.94050 A42 1.93761 0.00000 0.00000 0.00002 0.00002 1.93763 A43 1.91318 -0.00000 0.00000 -0.00002 -0.00002 1.91315 A44 1.85433 -0.00000 0.00000 0.00003 0.00003 1.85436 A45 1.92204 0.00000 0.00000 0.00002 0.00002 1.92207 A46 1.89501 -0.00000 0.00000 -0.00003 -0.00003 1.89499 A47 1.94448 -0.00000 0.00000 -0.00003 -0.00003 1.94445 A48 1.92608 0.00000 0.00000 0.00003 0.00003 1.92611 A49 1.93903 -0.00000 0.00000 -0.00001 -0.00001 1.93902 A50 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 A51 1.85447 0.00000 0.00000 0.00003 0.00003 1.85450 A52 1.91840 -0.00000 0.00000 -0.00003 -0.00003 1.91837 A53 1.89421 -0.00000 0.00000 -0.00003 -0.00003 1.89418 D1 1.61869 -0.00000 0.00000 -0.00007 -0.00007 1.61862 D2 -0.92368 0.00000 0.00000 0.00010 0.00010 -0.92358 D3 -2.59630 -0.00001 0.00000 -0.00010 -0.00010 -2.59639 D4 1.14452 0.00000 0.00000 0.00007 0.00007 1.14459 D5 -0.56279 -0.00001 0.00000 -0.00015 -0.00015 -0.56294 D6 -3.10515 0.00000 0.00000 0.00001 0.00001 -3.10514 D7 0.97020 -0.00000 0.00000 -0.00015 -0.00015 0.97004 D8 3.02252 0.00000 0.00000 -0.00010 -0.00010 3.02242 D9 -1.15615 -0.00000 0.00000 -0.00015 -0.00015 -1.15630 D10 -1.09396 -0.00000 0.00000 -0.00014 -0.00014 -1.09411 D11 0.95836 0.00000 0.00000 -0.00009 -0.00009 0.95827 D12 3.06287 -0.00000 0.00000 -0.00013 -0.00013 3.06274 D13 3.13504 -0.00000 0.00000 -0.00007 -0.00007 3.13497 D14 -1.09582 0.00000 0.00000 -0.00002 -0.00002 -1.09584 D15 1.00869 0.00000 0.00000 -0.00006 -0.00006 1.00863 D16 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92323 D17 -0.16520 0.00000 0.00000 -0.00006 -0.00006 -0.16526 D18 -0.86947 -0.00000 0.00000 -0.00016 -0.00016 -0.86962 D19 2.32529 -0.00000 0.00000 -0.00022 -0.00022 2.32507 D20 0.91688 -0.00000 0.00000 0.00006 0.00006 0.91694 D21 -1.17407 -0.00000 0.00000 0.00002 0.00002 -1.17406 D22 3.05083 -0.00000 0.00000 0.00001 0.00001 3.05084 D23 -1.63306 -0.00000 0.00000 0.00016 0.00016 -1.63291 D24 2.55917 -0.00000 0.00000 0.00012 0.00012 2.55928 D25 0.50089 -0.00000 0.00000 0.00011 0.00011 0.50100 D26 -3.10799 -0.00000 0.00000 -0.00008 -0.00008 -3.10807 D27 0.00236 0.00000 0.00000 0.00004 0.00004 0.00240 D28 -0.01626 -0.00000 0.00000 -0.00002 -0.00002 -0.01629 D29 3.09409 0.00000 0.00000 0.00010 0.00010 3.09418 D30 3.08557 0.00000 0.00000 0.00008 0.00008 3.08565 D31 -0.06987 -0.00000 0.00000 -0.00013 -0.00013 -0.07000 D32 -0.00429 0.00000 0.00000 0.00003 0.00003 -0.00427 D33 3.12345 -0.00000 0.00000 -0.00018 -0.00018 3.12326 D34 0.02196 0.00000 0.00000 0.00012 0.00012 0.02209 D35 3.14052 0.00000 0.00000 0.00018 0.00018 3.14070 D36 -3.08873 0.00000 0.00000 0.00001 0.00001 -3.08873 D37 0.02982 0.00000 0.00000 0.00006 0.00006 0.02988 D38 -0.00657 -0.00000 0.00000 -0.00022 -0.00022 -0.00679 D39 3.13432 -0.00001 0.00000 -0.00028 -0.00028 3.13404 D40 -3.12459 -0.00001 0.00000 -0.00028 -0.00028 -3.12487 D41 0.01629 -0.00001 0.00000 -0.00034 -0.00034 0.01596 D42 -0.01367 0.00000 0.00000 0.00023 0.00023 -0.01345 D43 -3.13634 0.00000 0.00000 0.00014 0.00014 -3.13620 D44 3.12857 0.00001 0.00000 0.00028 0.00028 3.12884 D45 0.00590 0.00000 0.00000 0.00018 0.00018 0.00609 D46 -0.00420 0.00000 0.00000 0.00003 0.00003 -0.00417 D47 3.13670 -0.00000 0.00000 -0.00003 -0.00003 3.13668 D48 0.01934 -0.00000 0.00000 -0.00013 -0.00013 0.01921 D49 -3.10872 0.00000 0.00000 0.00007 0.00007 -3.10865 D50 -3.14154 -0.00000 0.00000 -0.00004 -0.00004 -3.14158 D51 0.01358 0.00000 0.00000 0.00017 0.00017 0.01374 D52 3.13625 0.00001 0.00000 0.00048 0.00048 3.13673 D53 -1.07292 0.00001 0.00000 0.00047 0.00047 -1.07245 D54 1.06226 0.00000 0.00000 0.00043 0.00043 1.06269 D55 -0.97393 -0.00001 0.00000 -0.00021 -0.00021 -0.97414 D56 -3.03436 -0.00000 0.00000 -0.00024 -0.00024 -3.03460 D57 1.15531 -0.00000 0.00000 -0.00021 -0.00021 1.15511 D58 1.11276 -0.00000 0.00000 -0.00015 -0.00015 1.11261 D59 -0.94767 0.00000 0.00000 -0.00018 -0.00018 -0.94785 D60 -3.04118 0.00000 0.00000 -0.00015 -0.00015 -3.04133 D61 -3.10901 -0.00001 0.00000 -0.00019 -0.00019 -3.10921 D62 1.11375 -0.00000 0.00000 -0.00023 -0.00023 1.11352 D63 -0.97977 -0.00000 0.00000 -0.00019 -0.00019 -0.97996 D64 1.02631 0.00000 0.00000 0.00010 0.00010 1.02641 D65 3.13643 0.00000 0.00000 0.00013 0.00013 3.13656 D66 -1.09778 0.00000 0.00000 0.00013 0.00013 -1.09765 D67 -1.01426 0.00000 0.00000 0.00008 0.00008 -1.01418 D68 -3.11803 0.00000 0.00000 0.00006 0.00006 -3.11797 D69 1.11892 0.00000 0.00000 0.00010 0.00010 1.11902 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001378 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-2.436327D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 -DE/DX = 0.0 ! ! R2 R(1,21) 1.5329 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4142 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4676 -DE/DX = 0.0 ! ! R7 R(3,4) 1.406 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4095 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3948 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0859 -DE/DX = 0.0 ! ! R11 R(5,6) 1.399 -DE/DX = 0.0 ! ! R12 R(5,16) 1.0844 -DE/DX = 0.0 ! ! R13 R(6,7) 1.398 -DE/DX = 0.0 ! ! R14 R(6,11) 1.3711 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3911 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0844 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4156 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R21 R(12,15) 1.099 -DE/DX = 0.0 ! ! R22 R(18,19) 1.5332 -DE/DX = 0.0 ! ! R23 R(18,26) 1.0988 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0919 -DE/DX = 0.0 ! ! R25 R(19,20) 1.4236 -DE/DX = 0.0 ! ! R26 R(19,24) 1.0952 -DE/DX = 0.0 ! ! R27 R(19,25) 1.1033 -DE/DX = 0.0 ! ! R28 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0951 -DE/DX = 0.0 ! ! R30 R(21,23) 1.1026 -DE/DX = 0.0 ! ! A1 A(2,1,21) 112.2219 -DE/DX = 0.0 ! ! A2 A(2,1,28) 107.5128 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.9756 -DE/DX = 0.0 ! ! A4 A(21,1,28) 107.9042 -DE/DX = 0.0 ! ! A5 A(21,1,29) 111.697 -DE/DX = 0.0 ! ! A6 A(28,1,29) 107.2942 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4424 -DE/DX = 0.0 ! ! A8 A(1,2,18) 110.4692 -DE/DX = 0.0 ! ! A9 A(3,2,18) 119.327 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.8049 -DE/DX = 0.0 ! ! A11 A(2,3,8) 123.2225 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.9066 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.9767 -DE/DX = 0.0 ! ! A14 A(3,4,17) 119.5779 -DE/DX = 0.0 ! ! A15 A(5,4,17) 118.422 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1635 -DE/DX = 0.0 ! ! A17 A(4,5,16) 118.7796 -DE/DX = 0.0 ! ! A18 A(6,5,16) 121.0434 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.6884 -DE/DX = 0.0 ! ! A20 A(5,6,11) 125.0941 -DE/DX = 0.0 ! ! A21 A(7,6,11) 116.2174 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.8661 -DE/DX = 0.0 ! ! A23 A(6,7,10) 118.6026 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.5223 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.382 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.5103 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.1031 -DE/DX = 0.0 ! ! A28 A(6,11,12) 117.8741 -DE/DX = 0.0 ! ! A29 A(11,12,13) 106.0518 -DE/DX = 0.0 ! ! A30 A(11,12,14) 111.7466 -DE/DX = 0.0 ! ! A31 A(11,12,15) 111.7396 -DE/DX = 0.0 ! ! A32 A(13,12,14) 109.1483 -DE/DX = 0.0 ! ! A33 A(13,12,15) 109.1506 -DE/DX = 0.0 ! ! A34 A(14,12,15) 108.9208 -DE/DX = 0.0 ! ! A35 A(2,18,19) 111.1448 -DE/DX = 0.0 ! ! A36 A(2,18,26) 108.5418 -DE/DX = 0.0 ! ! A37 A(2,18,27) 110.1711 -DE/DX = 0.0 ! ! A38 A(19,18,26) 108.9524 -DE/DX = 0.0 ! ! A39 A(19,18,27) 110.0589 -DE/DX = 0.0 ! ! A40 A(26,18,27) 107.8906 -DE/DX = 0.0 ! ! A41 A(18,19,20) 111.1837 -DE/DX = 0.0 ! ! A42 A(18,19,24) 111.017 -DE/DX = 0.0 ! ! A43 A(18,19,25) 109.6169 -DE/DX = 0.0 ! ! A44 A(20,19,24) 106.2451 -DE/DX = 0.0 ! ! A45 A(20,19,25) 110.125 -DE/DX = 0.0 ! ! A46 A(24,19,25) 108.5763 -DE/DX = 0.0 ! ! A47 A(19,20,21) 111.4106 -DE/DX = 0.0 ! ! A48 A(1,21,20) 110.3562 -DE/DX = 0.0 ! ! A49 A(1,21,22) 111.0981 -DE/DX = 0.0 ! ! A50 A(1,21,23) 110.5801 -DE/DX = 0.0 ! ! A51 A(20,21,22) 106.2535 -DE/DX = 0.0 ! ! A52 A(20,21,23) 109.9161 -DE/DX = 0.0 ! ! A53 A(22,21,23) 108.5303 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) 92.7441 -DE/DX = 0.0 ! ! D2 D(21,1,2,18) -52.9227 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -148.7568 -DE/DX = 0.0 ! ! D4 D(28,1,2,18) 65.5764 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -32.2453 -DE/DX = 0.0 ! ! D6 D(29,1,2,18) -177.912 -DE/DX = 0.0 ! ! D7 D(2,1,21,20) 55.5882 -DE/DX = 0.0 ! ! D8 D(2,1,21,22) 173.1778 -DE/DX = 0.0 ! ! D9 D(2,1,21,23) -66.2428 -DE/DX = 0.0 ! ! D10 D(28,1,21,20) -62.6796 -DE/DX = 0.0 ! ! D11 D(28,1,21,22) 54.91 -DE/DX = 0.0 ! ! D12 D(28,1,21,23) 175.4895 -DE/DX = 0.0 ! ! D13 D(29,1,21,20) 179.6248 -DE/DX = 0.0 ! ! D14 D(29,1,21,22) -62.7857 -DE/DX = 0.0 ! ! D15 D(29,1,21,23) 57.7938 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 167.489 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -9.4651 -DE/DX = 0.0 ! ! D18 D(18,2,3,4) -49.8167 -DE/DX = 0.0 ! ! D19 D(18,2,3,8) 133.2292 -DE/DX = 0.0 ! ! D20 D(1,2,18,19) 52.5334 -DE/DX = 0.0 ! ! D21 D(1,2,18,26) -67.2695 -DE/DX = 0.0 ! ! D22 D(1,2,18,27) 174.7996 -DE/DX = 0.0 ! ! D23 D(3,2,18,19) -93.5676 -DE/DX = 0.0 ! ! D24 D(3,2,18,26) 146.6295 -DE/DX = 0.0 ! ! D25 D(3,2,18,27) 28.6986 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -178.0746 -DE/DX = 0.0 ! ! D27 D(2,3,4,17) 0.1353 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -0.9318 -DE/DX = 0.0 ! ! D29 D(8,3,4,17) 177.2781 -DE/DX = 0.0 ! ! D30 D(2,3,8,7) 176.7902 -DE/DX = 0.0 ! ! D31 D(2,3,8,9) -4.0035 -DE/DX = 0.0 ! ! D32 D(4,3,8,7) -0.2461 -DE/DX = 0.0 ! ! D33 D(4,3,8,9) 178.9603 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 1.2584 -DE/DX = 0.0 ! ! D35 D(3,4,5,16) 179.9384 -DE/DX = 0.0 ! ! D36 D(17,4,5,6) -176.9714 -DE/DX = 0.0 ! ! D37 D(17,4,5,16) 1.7086 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -0.3763 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 179.5832 -DE/DX = 0.0 ! ! D40 D(16,5,6,7) -179.0259 -DE/DX = 0.0 ! ! D41 D(16,5,6,11) 0.9335 -DE/DX = 0.0 ! ! D42 D(5,6,7,8) -0.7833 -DE/DX = 0.0 ! ! D43 D(5,6,7,10) -179.6989 -DE/DX = 0.0 ! ! D44 D(11,6,7,8) 179.2536 -DE/DX = 0.0 ! ! D45 D(11,6,7,10) 0.3381 -DE/DX = 0.0 ! ! D46 D(5,6,11,12) -0.2405 -DE/DX = 0.0 ! ! D47 D(7,6,11,12) 179.7199 -DE/DX = 0.0 ! ! D48 D(6,7,8,3) 1.1081 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) -178.1168 -DE/DX = 0.0 ! ! D50 D(10,7,8,3) -179.9972 -DE/DX = 0.0 ! ! D51 D(10,7,8,9) 0.7779 -DE/DX = 0.0 ! ! D52 D(6,11,12,13) 179.6939 -DE/DX = 0.0 ! ! D53 D(6,11,12,14) -61.4739 -DE/DX = 0.0 ! ! D54 D(6,11,12,15) 60.8628 -DE/DX = 0.0 ! ! D55 D(2,18,19,20) -55.802 -DE/DX = 0.0 ! ! D56 D(2,18,19,24) -173.8558 -DE/DX = 0.0 ! ! D57 D(2,18,19,25) 66.1947 -DE/DX = 0.0 ! ! D58 D(26,18,19,20) 63.7564 -DE/DX = 0.0 ! ! D59 D(26,18,19,24) -54.2974 -DE/DX = 0.0 ! ! D60 D(26,18,19,25) -174.2469 -DE/DX = 0.0 ! ! D61 D(27,18,19,20) -178.1333 -DE/DX = 0.0 ! ! D62 D(27,18,19,24) 63.8129 -DE/DX = 0.0 ! ! D63 D(27,18,19,25) -56.1366 -DE/DX = 0.0 ! ! D64 D(18,19,20,21) 58.803 -DE/DX = 0.0 ! ! D65 D(24,19,20,21) 179.704 -DE/DX = 0.0 ! ! D66 D(25,19,20,21) -62.8981 -DE/DX = 0.0 ! ! D67 D(19,20,21,1) -58.113 -DE/DX = 0.0 ! ! D68 D(19,20,21,22) -178.6501 -DE/DX = 0.0 ! ! D69 D(19,20,21,23) 64.1096 -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 7 0 0.000000 0.000000 1.461494 3 6 0 1.219223 0.000000 2.178020 4 6 0 1.218259 0.264279 3.558912 5 6 0 2.397459 0.314609 4.302157 6 6 0 3.632984 0.125266 3.673896 7 6 0 3.655444 -0.121134 2.297949 8 6 0 2.474339 -0.193907 1.566559 9 1 0 2.542169 -0.417955 0.507708 10 1 0 4.614908 -0.272821 1.812587 11 8 0 4.850879 0.161662 4.302710 12 6 0 4.869369 0.414720 5.695357 13 1 0 5.920121 0.395487 5.991800 14 1 0 4.444930 1.399416 5.935921 15 1 0 4.322314 -0.355851 6.256403 16 1 0 2.336493 0.523659 5.364493 17 1 0 0.278961 0.464543 4.065667 18 6 0 -1.135370 -0.775462 1.974714 19 6 0 -1.174297 -2.176533 1.353179 20 8 0 -1.204144 -2.108008 -0.068429 21 6 0 -0.067937 -1.417430 -0.579740 22 1 0 -0.188266 -1.392900 -1.667921 23 1 0 0.851044 -1.978141 -0.341358 24 1 0 -2.080019 -2.714231 1.653069 25 1 0 -0.295703 -2.754400 1.687020 26 1 0 -2.063887 -0.246022 1.719779 27 1 0 -1.079502 -0.849800 3.062611 28 1 0 -0.896399 0.543802 -0.330833 29 1 0 0.868998 0.548197 -0.373471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461494 0.000000 3 C 2.496052 1.414183 0.000000 4 C 3.770923 2.439911 1.405955 0.000000 5 C 4.935113 3.730437 2.449322 1.394797 0.000000 6 C 5.168343 4.255465 2.842460 2.421454 1.398958 7 C 4.319434 3.751880 2.442177 2.771000 2.406085 8 C 2.934972 2.484149 1.409539 2.399405 2.783522 9 H 2.625848 2.747184 2.171363 3.395296 3.867226 10 H 4.965610 4.636278 3.426171 3.856857 3.385278 11 O 6.486176 5.624026 4.210626 3.709405 2.458182 12 C 7.504654 6.465937 5.085982 4.232922 2.839254 13 H 8.432432 7.465114 6.066282 5.295627 3.907759 14 H 7.546584 6.460361 5.146394 4.165346 2.835159 15 H 7.612595 6.465306 5.137024 4.158867 2.823767 16 H 5.874624 4.578955 3.417035 2.139590 1.084425 17 H 4.101617 2.659950 2.159422 1.085903 2.136923 18 C 2.406221 1.467583 2.487324 3.021641 4.368767 19 C 2.819107 2.475481 3.338652 4.067819 5.259250 20 O 2.428651 2.869551 3.919558 4.965218 6.159760 21 C 1.532913 2.486033 3.357250 4.648752 5.736816 22 H 2.181186 3.430575 4.325789 5.660772 6.726320 23 H 2.180331 2.808486 3.224262 4.513912 5.404659 24 H 3.798179 3.424942 4.304372 4.835536 6.019913 25 H 3.243485 2.779392 3.181635 3.861151 4.848802 26 H 2.697740 2.094486 3.324053 3.796749 5.185229 27 H 3.356646 2.109754 2.605532 2.601384 3.870605 28 H 1.099410 2.076460 3.326547 4.436218 5.689167 29 H 1.093233 2.103039 2.633113 3.958059 4.924658 6 7 8 9 10 6 C 0.000000 7 C 1.398015 0.000000 8 C 2.425942 1.391127 0.000000 9 H 3.392597 2.128955 1.084420 0.000000 10 H 2.141756 1.085890 2.156105 2.453573 0.000000 11 O 1.371131 2.351192 3.641550 4.479748 2.538734 12 C 2.387203 3.647346 4.811815 5.746383 3.951375 13 H 3.267522 4.363507 5.639464 6.492112 4.429000 14 H 2.720198 4.021219 5.051062 6.032316 4.452769 15 H 2.715878 4.021090 5.043399 6.018328 4.454212 16 H 2.167424 3.399865 3.867584 4.951496 4.294367 17 H 3.393827 3.855966 3.390985 4.308130 4.941711 18 C 5.141568 4.846083 3.678967 3.975451 5.774480 19 C 5.813257 5.333259 4.157991 4.197564 6.111470 20 O 6.510784 5.758733 4.457377 4.150069 6.384943 21 C 5.845523 4.881091 3.544966 2.999025 5.381673 22 H 6.741051 5.667417 4.357627 3.624797 6.036471 23 H 5.318437 4.275404 3.075505 2.452549 4.659857 24 H 6.692151 6.327366 5.205930 5.286716 7.127971 25 H 5.260678 4.787367 3.774092 3.860475 5.503462 26 H 6.034133 5.749837 4.541112 4.765967 6.679494 27 H 4.850974 4.851327 3.911286 4.453148 5.858479 28 H 6.060390 5.298293 3.937789 3.667680 5.969558 29 H 4.919315 3.917750 2.625177 2.123541 4.414155 11 12 13 14 15 11 O 0.000000 12 C 1.415573 0.000000 13 H 2.012704 1.091938 0.000000 14 H 2.089069 1.098929 1.785269 0.000000 15 H 2.089046 1.099009 1.785360 1.788492 0.000000 16 H 2.753282 2.556716 3.640375 2.353505 2.347877 17 H 4.588067 4.871366 5.961329 4.661237 4.671303 18 C 6.490989 7.163561 8.202930 7.180599 6.949478 19 C 7.104199 7.880038 8.857927 8.084841 7.587439 20 O 7.805226 8.744881 9.682407 8.959145 8.579935 21 C 7.108207 8.192107 9.073514 8.411566 8.193541 22 H 7.966057 9.114001 9.959018 9.331770 9.176911 23 H 6.491903 7.636403 8.452132 7.982991 7.629678 24 H 7.957934 8.626959 9.617545 8.822691 8.230584 25 H 6.467809 7.265539 8.190811 7.601378 6.925199 26 H 7.392681 8.019466 9.077780 7.927675 7.834321 27 H 6.142501 6.627174 7.689319 6.620743 6.294753 28 H 7.392357 8.341205 9.298528 8.278531 8.451983 29 H 6.153979 7.269901 8.127351 7.302074 7.529802 16 17 18 19 20 16 H 0.000000 17 H 2.433903 0.000000 18 C 5.023162 2.812477 0.000000 19 C 5.975561 4.055223 1.533239 0.000000 20 O 6.998459 5.090026 2.440254 1.423571 0.000000 21 C 6.699479 5.024138 2.841966 2.352965 1.424536 22 H 7.713783 6.045032 3.814056 3.273130 2.025281 23 H 6.404865 5.071080 3.279705 2.648173 2.077295 24 H 6.615450 4.635733 2.180514 1.095164 2.024405 25 H 5.585511 4.043488 2.168872 1.103316 2.079588 26 H 5.765388 3.390727 1.098837 2.156998 2.720999 27 H 4.342128 2.139870 1.091864 2.165956 3.376689 28 H 6.548949 4.551589 2.667042 3.211441 2.682473 29 H 5.922700 4.478960 3.359097 3.818446 3.383252 21 22 23 24 25 21 C 0.000000 22 H 1.095088 0.000000 23 H 1.102611 1.783940 0.000000 24 H 3.273469 4.043961 3.620870 0.000000 25 H 2.641508 3.622271 2.455997 1.785091 0.000000 26 H 3.262484 4.038538 3.968041 2.469162 3.069122 27 H 3.822589 4.844294 4.072735 2.542429 2.476710 28 H 2.143534 2.457655 3.068203 3.993946 3.912889 29 H 2.187255 2.561496 2.526606 4.842211 4.063163 26 27 28 29 26 H 0.000000 27 H 1.771089 0.000000 28 H 2.488345 3.673025 0.000000 29 H 3.689756 4.190192 1.765917 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389851 0.833386 -1.010246 2 7 0 1.483387 -0.295177 -0.808671 3 6 0 0.128331 -0.074157 -0.469720 4 6 0 -0.790764 -1.136034 -0.535978 5 6 0 -2.144561 -0.960101 -0.250078 6 6 0 -2.632332 0.306091 0.090394 7 6 0 -1.736646 1.378143 0.144213 8 6 0 -0.383400 1.191417 -0.118643 9 1 0 0.276370 2.047851 -0.033849 10 1 0 -2.115882 2.359385 0.413473 11 8 0 -3.940718 0.594695 0.381658 12 6 0 -4.878944 -0.464119 0.331744 13 1 0 -5.843010 -0.026074 0.598245 14 1 0 -4.947144 -0.900595 -0.674478 15 1 0 -4.633635 -1.259535 1.049349 16 1 0 -2.808024 -1.815154 -0.318480 17 1 0 -0.451501 -2.120058 -0.845467 18 6 0 2.198947 -1.427391 -0.208783 19 6 0 2.949324 -0.998979 1.057795 20 8 0 3.836918 0.081140 0.789328 21 6 0 3.139894 1.210787 0.272262 22 1 0 3.898812 1.975128 0.074666 23 1 0 2.440040 1.599617 1.030395 24 1 0 3.568686 -1.816062 1.442699 25 1 0 2.224541 -0.709840 1.837792 26 1 0 2.923685 -1.810094 -0.940723 27 1 0 1.500289 -2.233405 0.024424 28 1 0 3.134231 0.529965 -1.760270 29 1 0 1.841039 1.684166 -1.422723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9894089 0.3232914 0.3023044 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 O,6,B10,5,A9,4,D8,0 C,11,B11,6,A10,5,D9,0 H,12,B12,11,A11,6,D10,0 H,12,B13,11,A12,6,D11,0 H,12,B14,11,A13,6,D12,0 H,5,B15,4,A14,3,D13,0 H,4,B16,3,A15,8,D14,0 C,2,B17,3,A16,4,D15,0 C,18,B18,2,A17,3,D16,0 O,19,B19,18,A18,2,D17,0 C,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 H,21,B22,1,A21,2,D20,0 H,19,B23,20,A22,21,D21,0 H,19,B24,20,A23,21,D22,0 H,18,B25,19,A24,20,D23,0 H,18,B26,19,A25,20,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.46149373 B2=1.41418329 B3=1.40595466 B4=1.3947966 B5=1.39895815 B6=1.3980148 B7=1.3911271 B8=1.08441951 B9=1.08588984 B10=1.37113125 B11=1.41557286 B12=1.09193839 B13=1.09892914 B14=1.09900867 B15=1.08442502 B16=1.08590334 B17=1.46758314 B18=1.53323916 B19=1.42357111 B20=1.53291317 B21=1.09508807 B22=1.10261056 B23=1.09516437 B24=1.1033164 B25=1.09883707 B26=1.09186404 B27=1.09940979 B28=1.09323305 A1=120.442365 A2=119.8049393 A3=121.9766786 A4=120.1634866 A5=118.6884428 A6=120.8661349 A7=118.1030912 A8=118.60258 A9=125.094112 A10=117.8740746 A11=106.0518236 A12=111.7465914 A13=111.7395968 A14=118.7796164 A15=119.5778763 A16=119.3270189 A17=111.1448133 A18=111.1837486 A19=112.2219138 A20=111.0981023 A21=110.5801169 A22=106.2451406 A23=110.1249829 A24=108.9523934 A25=110.0588702 A26=107.5127811 A27=109.9756459 D1=167.4890478 D2=-178.0745911 D3=1.25836285 D4=-0.37627139 D5=-0.78333206 D6=-178.1168076 D7=-179.6988592 D8=179.5832103 D9=-0.24052009 D10=179.6939075 D11=-61.4739077 D12=60.86279989 D13=179.9383833 D14=177.2780891 D15=-49.81672558 D16=-93.5676136 D17=-55.80204093 D18=92.74408727 D19=173.1777502 D20=-66.24275456 D21=179.7039989 D22=-62.89809888 D23=63.75639201 D24=-178.1332954 D25=-148.7567991 D26=-32.2452748 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C11H15N1O2\HILL\20-Oct-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\4-(4-methoxyphenyl)mo rpholine rerun check\\0,1\C,0.,0.,0.\N,0.,0.,1.461493725\C,1.219222947 7,0.,2.1780199193\C,1.2182594682,0.2642793753,3.5589123805\C,2.3974592 635,0.3146094322,4.3021568055\C,3.6329837265,0.1252659507,3.6738955077 \C,3.6554437373,-0.1211339806,2.2979492848\C,2.4743394211,-0.193906504 2,1.5665592622\H,2.542169298,-0.4179552495,0.5077075544\H,4.6149078572 ,-0.2728213763,1.8125872653\O,4.8508788361,0.1616616131,4.3027100813\C ,4.8693686304,0.4147203657,5.6953571713\H,5.9201212286,0.3954865018,5. 9918002386\H,4.4449300664,1.3994163967,5.935920852\H,4.3223143268,-0.3 55850566,6.2564026978\H,2.3364931615,0.5236586191,5.3644934713\H,0.278 9614996,0.4645430218,4.0656666162\C,-1.1353696852,-0.775461884,1.97471 37669\C,-1.1742972588,-2.1765334203,1.3531789677\O,-1.2041439341,-2.10 80081651,-0.0684286291\C,-0.0679374535,-1.4174303976,-0.5797399047\H,- 0.1882658519,-1.3928995097,-1.6679205821\H,0.8510441648,-1.9781413646, -0.34135779\H,-2.080019468,-2.7142306328,1.6530689368\H,-0.2957030291, -2.7543999091,1.6870196169\H,-2.0638873902,-0.2460224099,1.7197792026\ H,-1.0795024896,-0.8497996255,3.0626107426\H,-0.896398581,0.5438024809 ,-0.330832789\H,0.8689982997,0.5481969022,-0.373471025\\Version=ES64L- G16RevC.01\State=1-A\HF=-633.3614409\RMSD=6.764e-09\RMSF=7.626e-06\Dip ole=-0.0424332,0.1209673,0.5367843\Quadrupole=-2.2529058,-4.4987685,6. 7516742,-0.9049834,-0.863325,-0.795766\PG=C01 [X(C11H15N1O2)]\\@ The archive entry for this job was punched. THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 7 minutes 13.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.8 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Oct 20 13:49:49 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/535753/Gau-27272.chk" ----------------------------------------- 4-(4-methoxyphenyl)morpholine rerun check ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. N,0,0.,0.,1.461493725 C,0,1.2192229477,0.,2.1780199193 C,0,1.2182594682,0.2642793753,3.5589123805 C,0,2.3974592635,0.3146094322,4.3021568055 C,0,3.6329837265,0.1252659507,3.6738955077 C,0,3.6554437373,-0.1211339806,2.2979492848 C,0,2.4743394211,-0.1939065042,1.5665592622 H,0,2.542169298,-0.4179552495,0.5077075544 H,0,4.6149078572,-0.2728213763,1.8125872653 O,0,4.8508788361,0.1616616131,4.3027100813 C,0,4.8693686304,0.4147203657,5.6953571713 H,0,5.9201212286,0.3954865018,5.9918002386 H,0,4.4449300664,1.3994163967,5.935920852 H,0,4.3223143268,-0.355850566,6.2564026978 H,0,2.3364931615,0.5236586191,5.3644934713 H,0,0.2789614996,0.4645430218,4.0656666162 C,0,-1.1353696852,-0.775461884,1.9747137669 C,0,-1.1742972588,-2.1765334203,1.3531789677 O,0,-1.2041439341,-2.1080081651,-0.0684286291 C,0,-0.0679374535,-1.4174303976,-0.5797399047 H,0,-0.1882658519,-1.3928995097,-1.6679205821 H,0,0.8510441648,-1.9781413646,-0.34135779 H,0,-2.080019468,-2.7142306328,1.6530689368 H,0,-0.2957030291,-2.7543999091,1.6870196169 H,0,-2.0638873902,-0.2460224099,1.7197792026 H,0,-1.0795024896,-0.8497996255,3.0626107426 H,0,-0.896398581,0.5438024809,-0.330832789 H,0,0.8689982997,0.5481969022,-0.373471025 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 calculate D2E/DX2 analytically ! ! R2 R(1,21) 1.5329 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0994 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4142 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.4676 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.406 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4095 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0859 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.399 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.0844 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.398 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.3711 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3911 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0844 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.4156 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0989 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.099 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.5332 calculate D2E/DX2 analytically ! ! R23 R(18,26) 1.0988 calculate D2E/DX2 analytically ! ! R24 R(18,27) 1.0919 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.4236 calculate D2E/DX2 analytically ! ! R26 R(19,24) 1.0952 calculate D2E/DX2 analytically ! ! R27 R(19,25) 1.1033 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.0951 calculate D2E/DX2 analytically ! ! R30 R(21,23) 1.1026 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 112.2219 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 107.5128 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 109.9756 calculate D2E/DX2 analytically ! ! A4 A(21,1,28) 107.9042 calculate D2E/DX2 analytically ! ! A5 A(21,1,29) 111.697 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 107.2942 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4424 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 110.4692 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 119.327 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.8049 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 123.2225 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.9066 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.9767 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 119.5779 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 118.422 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1635 calculate D2E/DX2 analytically ! ! A17 A(4,5,16) 118.7796 calculate D2E/DX2 analytically ! ! A18 A(6,5,16) 121.0434 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.6884 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 125.0941 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 116.2174 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.8661 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 118.6026 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.5223 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 121.382 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.5103 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.1031 calculate D2E/DX2 analytically ! ! A28 A(6,11,12) 117.8741 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 106.0518 calculate D2E/DX2 analytically ! ! A30 A(11,12,14) 111.7466 calculate D2E/DX2 analytically ! ! A31 A(11,12,15) 111.7396 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 109.1483 calculate D2E/DX2 analytically ! ! A33 A(13,12,15) 109.1506 calculate D2E/DX2 analytically ! ! A34 A(14,12,15) 108.9208 calculate D2E/DX2 analytically ! ! A35 A(2,18,19) 111.1448 calculate D2E/DX2 analytically ! ! A36 A(2,18,26) 108.5418 calculate D2E/DX2 analytically ! ! A37 A(2,18,27) 110.1711 calculate D2E/DX2 analytically ! ! A38 A(19,18,26) 108.9524 calculate D2E/DX2 analytically ! ! A39 A(19,18,27) 110.0589 calculate D2E/DX2 analytically ! ! A40 A(26,18,27) 107.8906 calculate D2E/DX2 analytically ! ! A41 A(18,19,20) 111.1837 calculate D2E/DX2 analytically ! ! A42 A(18,19,24) 111.017 calculate D2E/DX2 analytically ! ! A43 A(18,19,25) 109.6169 calculate D2E/DX2 analytically ! ! A44 A(20,19,24) 106.2451 calculate D2E/DX2 analytically ! ! A45 A(20,19,25) 110.125 calculate D2E/DX2 analytically ! ! A46 A(24,19,25) 108.5763 calculate D2E/DX2 analytically ! ! A47 A(19,20,21) 111.4106 calculate D2E/DX2 analytically ! ! A48 A(1,21,20) 110.3562 calculate D2E/DX2 analytically ! ! A49 A(1,21,22) 111.0981 calculate D2E/DX2 analytically ! ! A50 A(1,21,23) 110.5801 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 106.2535 calculate D2E/DX2 analytically ! ! A52 A(20,21,23) 109.9161 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 108.5303 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) 92.7441 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,18) -52.9227 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -148.7568 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,18) 65.5764 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) -32.2453 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,18) -177.912 calculate D2E/DX2 analytically ! ! D7 D(2,1,21,20) 55.5882 calculate D2E/DX2 analytically ! ! D8 D(2,1,21,22) 173.1778 calculate D2E/DX2 analytically ! ! D9 D(2,1,21,23) -66.2428 calculate D2E/DX2 analytically ! ! D10 D(28,1,21,20) -62.6796 calculate D2E/DX2 analytically ! ! D11 D(28,1,21,22) 54.91 calculate D2E/DX2 analytically ! ! D12 D(28,1,21,23) 175.4895 calculate D2E/DX2 analytically ! ! D13 D(29,1,21,20) 179.6248 calculate D2E/DX2 analytically ! ! D14 D(29,1,21,22) -62.7857 calculate D2E/DX2 analytically ! ! D15 D(29,1,21,23) 57.7938 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 167.489 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -9.4651 calculate D2E/DX2 analytically ! ! D18 D(18,2,3,4) -49.8167 calculate D2E/DX2 analytically ! ! D19 D(18,2,3,8) 133.2292 calculate D2E/DX2 analytically ! ! D20 D(1,2,18,19) 52.5334 calculate D2E/DX2 analytically ! ! D21 D(1,2,18,26) -67.2695 calculate D2E/DX2 analytically ! ! D22 D(1,2,18,27) 174.7996 calculate D2E/DX2 analytically ! ! D23 D(3,2,18,19) -93.5676 calculate D2E/DX2 analytically ! ! D24 D(3,2,18,26) 146.6295 calculate D2E/DX2 analytically ! ! D25 D(3,2,18,27) 28.6986 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -178.0746 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,17) 0.1353 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) -0.9318 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,17) 177.2781 calculate D2E/DX2 analytically ! ! D30 D(2,3,8,7) 176.7902 calculate D2E/DX2 analytically ! ! D31 D(2,3,8,9) -4.0035 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,7) -0.2461 calculate D2E/DX2 analytically ! ! D33 D(4,3,8,9) 178.9603 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 1.2584 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,16) 179.9384 calculate D2E/DX2 analytically ! ! D36 D(17,4,5,6) -176.9714 calculate D2E/DX2 analytically ! ! D37 D(17,4,5,16) 1.7086 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) -0.3763 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 179.5832 calculate D2E/DX2 analytically ! ! D40 D(16,5,6,7) -179.0259 calculate D2E/DX2 analytically ! ! D41 D(16,5,6,11) 0.9335 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,8) -0.7833 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,10) -179.6989 calculate D2E/DX2 analytically ! ! D44 D(11,6,7,8) 179.2536 calculate D2E/DX2 analytically ! ! D45 D(11,6,7,10) 0.3381 calculate D2E/DX2 analytically ! ! D46 D(5,6,11,12) -0.2405 calculate D2E/DX2 analytically ! ! D47 D(7,6,11,12) 179.7199 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,3) 1.1081 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,9) -178.1168 calculate D2E/DX2 analytically ! ! D50 D(10,7,8,3) -179.9972 calculate D2E/DX2 analytically ! ! D51 D(10,7,8,9) 0.7779 calculate D2E/DX2 analytically ! ! D52 D(6,11,12,13) 179.6939 calculate D2E/DX2 analytically ! ! D53 D(6,11,12,14) -61.4739 calculate D2E/DX2 analytically ! ! D54 D(6,11,12,15) 60.8628 calculate D2E/DX2 analytically ! ! D55 D(2,18,19,20) -55.802 calculate D2E/DX2 analytically ! ! D56 D(2,18,19,24) -173.8558 calculate D2E/DX2 analytically ! ! D57 D(2,18,19,25) 66.1947 calculate D2E/DX2 analytically ! ! D58 D(26,18,19,20) 63.7564 calculate D2E/DX2 analytically ! ! D59 D(26,18,19,24) -54.2974 calculate D2E/DX2 analytically ! ! D60 D(26,18,19,25) -174.2469 calculate D2E/DX2 analytically ! ! D61 D(27,18,19,20) -178.1333 calculate D2E/DX2 analytically ! ! D62 D(27,18,19,24) 63.8129 calculate D2E/DX2 analytically ! ! D63 D(27,18,19,25) -56.1366 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,21) 58.803 calculate D2E/DX2 analytically ! ! D65 D(24,19,20,21) 179.704 calculate D2E/DX2 analytically ! ! D66 D(25,19,20,21) -62.8981 calculate D2E/DX2 analytically ! ! D67 D(19,20,21,1) -58.113 calculate D2E/DX2 analytically ! ! D68 D(19,20,21,22) -178.6501 calculate D2E/DX2 analytically ! ! D69 D(19,20,21,23) 64.1096 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 7 0 0.000000 0.000000 1.461494 3 6 0 1.219223 0.000000 2.178020 4 6 0 1.218259 0.264279 3.558912 5 6 0 2.397459 0.314609 4.302157 6 6 0 3.632984 0.125266 3.673896 7 6 0 3.655444 -0.121134 2.297949 8 6 0 2.474339 -0.193907 1.566559 9 1 0 2.542169 -0.417955 0.507708 10 1 0 4.614908 -0.272821 1.812587 11 8 0 4.850879 0.161662 4.302710 12 6 0 4.869369 0.414720 5.695357 13 1 0 5.920121 0.395487 5.991800 14 1 0 4.444930 1.399416 5.935921 15 1 0 4.322314 -0.355851 6.256403 16 1 0 2.336493 0.523659 5.364493 17 1 0 0.278961 0.464543 4.065667 18 6 0 -1.135370 -0.775462 1.974714 19 6 0 -1.174297 -2.176533 1.353179 20 8 0 -1.204144 -2.108008 -0.068429 21 6 0 -0.067937 -1.417430 -0.579740 22 1 0 -0.188266 -1.392900 -1.667921 23 1 0 0.851044 -1.978141 -0.341358 24 1 0 -2.080019 -2.714231 1.653069 25 1 0 -0.295703 -2.754400 1.687020 26 1 0 -2.063887 -0.246022 1.719779 27 1 0 -1.079502 -0.849800 3.062611 28 1 0 -0.896399 0.543802 -0.330833 29 1 0 0.868998 0.548197 -0.373471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461494 0.000000 3 C 2.496052 1.414183 0.000000 4 C 3.770923 2.439911 1.405955 0.000000 5 C 4.935113 3.730437 2.449322 1.394797 0.000000 6 C 5.168343 4.255465 2.842460 2.421454 1.398958 7 C 4.319434 3.751880 2.442177 2.771000 2.406085 8 C 2.934972 2.484149 1.409539 2.399405 2.783522 9 H 2.625848 2.747184 2.171363 3.395296 3.867226 10 H 4.965610 4.636278 3.426171 3.856857 3.385278 11 O 6.486176 5.624026 4.210626 3.709405 2.458182 12 C 7.504654 6.465937 5.085982 4.232922 2.839254 13 H 8.432432 7.465114 6.066282 5.295627 3.907759 14 H 7.546584 6.460361 5.146394 4.165346 2.835159 15 H 7.612595 6.465306 5.137024 4.158867 2.823767 16 H 5.874624 4.578955 3.417035 2.139590 1.084425 17 H 4.101617 2.659950 2.159422 1.085903 2.136923 18 C 2.406221 1.467583 2.487324 3.021641 4.368767 19 C 2.819107 2.475481 3.338652 4.067819 5.259250 20 O 2.428651 2.869551 3.919558 4.965218 6.159760 21 C 1.532913 2.486033 3.357250 4.648752 5.736816 22 H 2.181186 3.430575 4.325789 5.660772 6.726320 23 H 2.180331 2.808486 3.224262 4.513912 5.404659 24 H 3.798179 3.424942 4.304372 4.835536 6.019913 25 H 3.243485 2.779392 3.181635 3.861151 4.848802 26 H 2.697740 2.094486 3.324053 3.796749 5.185229 27 H 3.356646 2.109754 2.605532 2.601384 3.870605 28 H 1.099410 2.076460 3.326547 4.436218 5.689167 29 H 1.093233 2.103039 2.633113 3.958059 4.924658 6 7 8 9 10 6 C 0.000000 7 C 1.398015 0.000000 8 C 2.425942 1.391127 0.000000 9 H 3.392597 2.128955 1.084420 0.000000 10 H 2.141756 1.085890 2.156105 2.453573 0.000000 11 O 1.371131 2.351192 3.641550 4.479748 2.538734 12 C 2.387203 3.647346 4.811815 5.746383 3.951375 13 H 3.267522 4.363507 5.639464 6.492112 4.429000 14 H 2.720198 4.021219 5.051062 6.032316 4.452769 15 H 2.715878 4.021090 5.043399 6.018328 4.454212 16 H 2.167424 3.399865 3.867584 4.951496 4.294367 17 H 3.393827 3.855966 3.390985 4.308130 4.941711 18 C 5.141568 4.846083 3.678967 3.975451 5.774480 19 C 5.813257 5.333259 4.157991 4.197564 6.111470 20 O 6.510784 5.758733 4.457377 4.150069 6.384943 21 C 5.845523 4.881091 3.544966 2.999025 5.381673 22 H 6.741051 5.667417 4.357627 3.624797 6.036471 23 H 5.318437 4.275404 3.075505 2.452549 4.659857 24 H 6.692151 6.327366 5.205930 5.286716 7.127971 25 H 5.260678 4.787367 3.774092 3.860475 5.503462 26 H 6.034133 5.749837 4.541112 4.765967 6.679494 27 H 4.850974 4.851327 3.911286 4.453148 5.858479 28 H 6.060390 5.298293 3.937789 3.667680 5.969558 29 H 4.919315 3.917750 2.625177 2.123541 4.414155 11 12 13 14 15 11 O 0.000000 12 C 1.415573 0.000000 13 H 2.012704 1.091938 0.000000 14 H 2.089069 1.098929 1.785269 0.000000 15 H 2.089046 1.099009 1.785360 1.788492 0.000000 16 H 2.753282 2.556716 3.640375 2.353505 2.347877 17 H 4.588067 4.871366 5.961329 4.661237 4.671303 18 C 6.490989 7.163561 8.202930 7.180599 6.949478 19 C 7.104199 7.880038 8.857927 8.084841 7.587439 20 O 7.805226 8.744881 9.682407 8.959145 8.579935 21 C 7.108207 8.192107 9.073514 8.411566 8.193541 22 H 7.966057 9.114001 9.959018 9.331770 9.176911 23 H 6.491903 7.636403 8.452132 7.982991 7.629678 24 H 7.957934 8.626959 9.617545 8.822691 8.230584 25 H 6.467809 7.265539 8.190811 7.601378 6.925199 26 H 7.392681 8.019466 9.077780 7.927675 7.834321 27 H 6.142501 6.627174 7.689319 6.620743 6.294753 28 H 7.392357 8.341205 9.298528 8.278531 8.451983 29 H 6.153979 7.269901 8.127351 7.302074 7.529802 16 17 18 19 20 16 H 0.000000 17 H 2.433903 0.000000 18 C 5.023162 2.812477 0.000000 19 C 5.975561 4.055223 1.533239 0.000000 20 O 6.998459 5.090026 2.440254 1.423571 0.000000 21 C 6.699479 5.024138 2.841966 2.352965 1.424536 22 H 7.713783 6.045032 3.814056 3.273130 2.025281 23 H 6.404865 5.071080 3.279705 2.648173 2.077295 24 H 6.615450 4.635733 2.180514 1.095164 2.024405 25 H 5.585511 4.043488 2.168872 1.103316 2.079588 26 H 5.765388 3.390727 1.098837 2.156998 2.720999 27 H 4.342128 2.139870 1.091864 2.165956 3.376689 28 H 6.548949 4.551589 2.667042 3.211441 2.682473 29 H 5.922700 4.478960 3.359097 3.818446 3.383252 21 22 23 24 25 21 C 0.000000 22 H 1.095088 0.000000 23 H 1.102611 1.783940 0.000000 24 H 3.273469 4.043961 3.620870 0.000000 25 H 2.641508 3.622271 2.455997 1.785091 0.000000 26 H 3.262484 4.038538 3.968041 2.469162 3.069122 27 H 3.822589 4.844294 4.072735 2.542429 2.476710 28 H 2.143534 2.457655 3.068203 3.993946 3.912889 29 H 2.187255 2.561496 2.526606 4.842211 4.063163 26 27 28 29 26 H 0.000000 27 H 1.771089 0.000000 28 H 2.488345 3.673025 0.000000 29 H 3.689756 4.190192 1.765917 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389851 0.833386 -1.010246 2 7 0 1.483387 -0.295177 -0.808671 3 6 0 0.128331 -0.074157 -0.469720 4 6 0 -0.790764 -1.136034 -0.535978 5 6 0 -2.144561 -0.960101 -0.250078 6 6 0 -2.632332 0.306091 0.090394 7 6 0 -1.736646 1.378143 0.144213 8 6 0 -0.383400 1.191417 -0.118643 9 1 0 0.276370 2.047851 -0.033849 10 1 0 -2.115882 2.359385 0.413473 11 8 0 -3.940718 0.594695 0.381658 12 6 0 -4.878944 -0.464119 0.331744 13 1 0 -5.843010 -0.026074 0.598245 14 1 0 -4.947144 -0.900595 -0.674478 15 1 0 -4.633635 -1.259535 1.049349 16 1 0 -2.808024 -1.815154 -0.318480 17 1 0 -0.451501 -2.120058 -0.845467 18 6 0 2.198947 -1.427391 -0.208783 19 6 0 2.949324 -0.998979 1.057795 20 8 0 3.836918 0.081140 0.789328 21 6 0 3.139894 1.210787 0.272262 22 1 0 3.898812 1.975128 0.074666 23 1 0 2.440040 1.599617 1.030395 24 1 0 3.568686 -1.816062 1.442699 25 1 0 2.224541 -0.709840 1.837792 26 1 0 2.923685 -1.810094 -0.940723 27 1 0 1.500289 -2.233405 0.024424 28 1 0 3.134231 0.529965 -1.760270 29 1 0 1.841039 1.684166 -1.422723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9894089 0.3232914 0.3023044 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.4699199544 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 4.09D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/535753/Gau-27272.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) = -633.361440947 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 240 NBasis= 240 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 240 NOA= 52 NOB= 52 NVA= 188 NVB= 188 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=431059430. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.09D-14 1.11D-09 XBig12= 1.85D+02 9.31D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.09D-14 1.11D-09 XBig12= 3.58D+01 1.25D+00. 87 vectors produced by pass 2 Test12= 1.09D-14 1.11D-09 XBig12= 3.48D-01 5.90D-02. 87 vectors produced by pass 3 Test12= 1.09D-14 1.11D-09 XBig12= 1.13D-03 2.99D-03. 87 vectors produced by pass 4 Test12= 1.09D-14 1.11D-09 XBig12= 1.64D-06 1.13D-04. 55 vectors produced by pass 5 Test12= 1.09D-14 1.11D-09 XBig12= 1.27D-09 3.11D-06. 6 vectors produced by pass 6 Test12= 1.09D-14 1.11D-09 XBig12= 9.67D-13 8.66D-08. 2 vectors produced by pass 7 Test12= 1.09D-14 1.11D-09 XBig12= 8.55D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 498 with 90 vectors. Isotropic polarizability for W= 0.000000 129.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16879 -19.14621 -14.33949 -10.23609 -10.23400 Alpha occ. eigenvalues -- -10.22988 -10.22922 -10.21774 -10.21538 -10.21440 Alpha occ. eigenvalues -- -10.18354 -10.18195 -10.18144 -10.17925 -1.05401 Alpha occ. eigenvalues -- -1.03274 -0.93329 -0.83725 -0.77333 -0.75232 Alpha occ. eigenvalues -- -0.73974 -0.70454 -0.66535 -0.65680 -0.60585 Alpha occ. eigenvalues -- -0.59755 -0.56120 -0.53170 -0.51001 -0.48414 Alpha occ. eigenvalues -- -0.47503 -0.47074 -0.46384 -0.46154 -0.44810 Alpha occ. eigenvalues -- -0.43947 -0.42120 -0.41401 -0.40045 -0.39491 Alpha occ. eigenvalues -- -0.38382 -0.36998 -0.36732 -0.35982 -0.34591 Alpha occ. eigenvalues -- -0.32521 -0.31835 -0.30941 -0.27199 -0.24508 Alpha occ. eigenvalues -- -0.23912 -0.17547 Alpha virt. eigenvalues -- 0.00238 0.02697 0.08847 0.10383 0.11089 Alpha virt. eigenvalues -- 0.11285 0.12011 0.12926 0.14109 0.14632 Alpha virt. eigenvalues -- 0.14970 0.15595 0.15867 0.16556 0.16962 Alpha virt. eigenvalues -- 0.17410 0.18029 0.18759 0.19740 0.21178 Alpha virt. eigenvalues -- 0.22955 0.24041 0.24684 0.26015 0.26176 Alpha virt. eigenvalues -- 0.27082 0.28466 0.34288 0.35175 0.37359 Alpha virt. eigenvalues -- 0.38112 0.47872 0.48979 0.50959 0.52324 Alpha virt. eigenvalues -- 0.53235 0.54436 0.55340 0.55757 0.56241 Alpha virt. eigenvalues -- 0.56536 0.56912 0.57770 0.58583 0.58968 Alpha virt. eigenvalues -- 0.59824 0.61134 0.61978 0.62048 0.63582 Alpha virt. eigenvalues -- 0.63731 0.65702 0.66967 0.68525 0.72439 Alpha virt. eigenvalues -- 0.74128 0.75245 0.77278 0.78480 0.79839 Alpha virt. eigenvalues -- 0.82424 0.83083 0.83786 0.84991 0.85248 Alpha virt. eigenvalues -- 0.85764 0.86543 0.86835 0.88395 0.89209 Alpha virt. eigenvalues -- 0.90415 0.91333 0.92873 0.93437 0.93765 Alpha virt. eigenvalues -- 0.95012 0.96007 0.96509 0.97343 1.00061 Alpha virt. eigenvalues -- 1.03122 1.03957 1.04845 1.05569 1.09515 Alpha virt. eigenvalues -- 1.12655 1.14667 1.17193 1.17914 1.19536 Alpha virt. eigenvalues -- 1.22300 1.22789 1.27627 1.30175 1.32213 Alpha virt. eigenvalues -- 1.35049 1.36879 1.38278 1.40306 1.43146 Alpha virt. eigenvalues -- 1.43777 1.46702 1.47356 1.47658 1.50984 Alpha virt. eigenvalues -- 1.52679 1.53501 1.56330 1.61145 1.62683 Alpha virt. eigenvalues -- 1.64622 1.69747 1.70434 1.76908 1.81108 Alpha virt. eigenvalues -- 1.83413 1.83663 1.84231 1.85218 1.87194 Alpha virt. eigenvalues -- 1.89943 1.91345 1.94717 1.97305 1.98338 Alpha virt. eigenvalues -- 1.99021 1.99660 2.01699 2.04030 2.05210 Alpha virt. eigenvalues -- 2.05362 2.08192 2.09077 2.10367 2.11333 Alpha virt. eigenvalues -- 2.12028 2.12695 2.15283 2.15715 2.16748 Alpha virt. eigenvalues -- 2.23843 2.25150 2.25954 2.28430 2.29936 Alpha virt. eigenvalues -- 2.31898 2.33517 2.36278 2.36649 2.40510 Alpha virt. eigenvalues -- 2.42759 2.43545 2.47414 2.50520 2.53634 Alpha virt. eigenvalues -- 2.55740 2.59600 2.61604 2.63247 2.65504 Alpha virt. eigenvalues -- 2.69467 2.71280 2.73512 2.73882 2.76849 Alpha virt. eigenvalues -- 2.78284 2.80609 2.88129 2.93951 2.94247 Alpha virt. eigenvalues -- 2.99887 3.05950 3.22423 3.43593 3.92737 Alpha virt. eigenvalues -- 4.06371 4.11575 4.12186 4.12454 4.20287 Alpha virt. eigenvalues -- 4.23738 4.32508 4.36055 4.40457 4.46722 Alpha virt. eigenvalues -- 4.51324 4.55566 4.78746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002408 0.326674 -0.041097 0.004731 -0.000088 -0.000008 2 N 0.326674 6.975967 0.283180 -0.063728 0.004869 0.000333 3 C -0.041097 0.283180 4.551504 0.536440 -0.016678 -0.033649 4 C 0.004731 -0.063728 0.536440 5.009712 0.490108 -0.005550 5 C -0.000088 0.004869 -0.016678 0.490108 5.096105 0.470197 6 C -0.000008 0.000333 -0.033649 -0.005550 0.470197 4.518807 7 C 0.000112 0.005286 -0.016044 -0.038379 -0.065457 0.548287 8 C -0.006023 -0.070736 0.522202 -0.059738 -0.042489 -0.020558 9 H 0.004822 -0.010853 -0.041851 0.005874 0.000326 0.004257 10 H 0.000003 -0.000089 0.003723 0.000135 0.007888 -0.035636 11 O -0.000000 0.000000 0.000170 0.003951 -0.061798 0.273331 12 C 0.000000 -0.000000 -0.000009 0.000378 -0.006585 -0.044081 13 H 0.000000 -0.000000 0.000000 0.000001 0.000201 0.003257 14 H 0.000000 0.000000 -0.000008 -0.000172 0.004668 -0.003986 15 H -0.000000 0.000000 0.000002 -0.000203 0.005073 -0.004396 16 H 0.000002 -0.000105 0.003516 -0.037403 0.350779 -0.046055 17 H -0.000067 -0.006799 -0.038914 0.344834 -0.037906 0.003286 18 C -0.055040 0.329672 -0.036146 -0.011792 0.000202 -0.000007 19 C -0.016059 -0.056769 0.000056 0.000342 -0.000005 -0.000000 20 O -0.045385 -0.009193 -0.000518 0.000009 0.000000 -0.000000 21 C 0.345525 -0.051224 -0.001274 -0.000167 0.000006 -0.000001 22 H -0.033017 0.004313 -0.000094 0.000003 -0.000000 0.000000 23 H -0.050988 -0.005106 0.002612 -0.000035 -0.000007 0.000006 24 H 0.000008 0.004515 -0.000151 -0.000041 0.000000 0.000000 25 H -0.000544 -0.004711 0.004094 0.000182 -0.000039 0.000002 26 H -0.000910 -0.050910 0.003587 0.000215 -0.000011 0.000000 27 H 0.005451 -0.033964 -0.007636 0.006360 0.000047 -0.000010 28 H 0.370123 -0.053176 0.004102 -0.000090 0.000000 0.000000 29 H 0.349129 -0.032162 -0.008289 0.000084 -0.000017 -0.000015 7 8 9 10 11 12 1 C 0.000112 -0.006023 0.004822 0.000003 -0.000000 0.000000 2 N 0.005286 -0.070736 -0.010853 -0.000089 0.000000 -0.000000 3 C -0.016044 0.522202 -0.041851 0.003723 0.000170 -0.000009 4 C -0.038379 -0.059738 0.005874 0.000135 0.003951 0.000378 5 C -0.065457 -0.042489 0.000326 0.007888 -0.061798 -0.006585 6 C 0.548287 -0.020558 0.004257 -0.035636 0.273331 -0.044081 7 C 4.979070 0.513853 -0.041226 0.342107 -0.052845 0.004013 8 C 0.513853 5.027051 0.348956 -0.040316 0.003304 -0.000122 9 H -0.041226 0.348956 0.608415 -0.006782 -0.000059 0.000003 10 H 0.342107 -0.040316 -0.006782 0.594731 0.000010 -0.000221 11 O -0.052845 0.003304 -0.000059 0.000010 8.207999 0.253831 12 C 0.004013 -0.000122 0.000003 -0.000221 0.253831 4.889339 13 H -0.000108 0.000004 -0.000000 -0.000030 -0.034005 0.386347 14 H 0.000065 0.000003 0.000000 0.000034 -0.036439 0.361553 15 H 0.000058 -0.000011 -0.000000 0.000027 -0.036483 0.360679 16 H 0.004819 0.000687 0.000015 -0.000184 -0.007670 0.005965 17 H 0.000504 0.006232 -0.000198 0.000015 -0.000048 -0.000007 18 C -0.000095 0.004142 0.000052 0.000001 -0.000000 0.000000 19 C -0.000007 0.000481 -0.000025 0.000000 0.000000 0.000000 20 O 0.000000 0.000105 -0.000037 0.000000 0.000000 0.000000 21 C -0.000020 -0.000898 -0.000926 0.000001 0.000000 -0.000000 22 H 0.000002 0.000014 -0.000044 -0.000000 -0.000000 0.000000 23 H -0.000056 -0.000431 0.003154 -0.000006 0.000000 -0.000000 24 H 0.000000 -0.000007 -0.000001 0.000000 -0.000000 -0.000000 25 H -0.000015 -0.000035 0.000049 -0.000001 0.000000 -0.000000 26 H 0.000003 -0.000202 -0.000005 -0.000000 0.000000 -0.000000 27 H -0.000005 -0.000075 0.000000 0.000000 -0.000000 0.000000 28 H -0.000001 0.000169 0.000005 -0.000000 0.000000 -0.000000 29 H 0.000292 0.005980 0.002212 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000000 0.000002 -0.000067 -0.055040 2 N -0.000000 0.000000 0.000000 -0.000105 -0.006799 0.329672 3 C 0.000000 -0.000008 0.000002 0.003516 -0.038914 -0.036146 4 C 0.000001 -0.000172 -0.000203 -0.037403 0.344834 -0.011792 5 C 0.000201 0.004668 0.005073 0.350779 -0.037906 0.000202 6 C 0.003257 -0.003986 -0.004396 -0.046055 0.003286 -0.000007 7 C -0.000108 0.000065 0.000058 0.004819 0.000504 -0.000095 8 C 0.000004 0.000003 -0.000011 0.000687 0.006232 0.004142 9 H -0.000000 0.000000 -0.000000 0.000015 -0.000198 0.000052 10 H -0.000030 0.000034 0.000027 -0.000184 0.000015 0.000001 11 O -0.034005 -0.036439 -0.036483 -0.007670 -0.000048 -0.000000 12 C 0.386347 0.361553 0.360679 0.005965 -0.000007 0.000000 13 H 0.543046 -0.032531 -0.032301 -0.000124 -0.000000 0.000000 14 H -0.032531 0.609053 -0.051811 0.001751 0.000004 -0.000000 15 H -0.032301 -0.051811 0.610489 0.002099 0.000001 0.000000 16 H -0.000124 0.001751 0.002099 0.600189 -0.006328 -0.000001 17 H -0.000000 0.000004 0.000001 -0.006328 0.603343 0.000470 18 C 0.000000 -0.000000 0.000000 -0.000001 0.000470 5.008176 19 C -0.000000 0.000000 -0.000000 -0.000000 0.000219 0.347138 20 O 0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.045034 21 C 0.000000 0.000000 -0.000000 -0.000000 0.000005 -0.014779 22 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000155 23 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000514 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.033371 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000004 -0.051676 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000274 0.366309 27 H 0.000000 -0.000000 0.000000 0.000013 0.003382 0.352069 28 H -0.000000 -0.000000 0.000000 -0.000000 -0.000014 -0.002091 29 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.005489 19 20 21 22 23 24 1 C -0.016059 -0.045385 0.345525 -0.033017 -0.050988 0.000008 2 N -0.056769 -0.009193 -0.051224 0.004313 -0.005106 0.004515 3 C 0.000056 -0.000518 -0.001274 -0.000094 0.002612 -0.000151 4 C 0.000342 0.000009 -0.000167 0.000003 -0.000035 -0.000041 5 C -0.000005 0.000000 0.000006 -0.000000 -0.000007 0.000000 6 C -0.000000 -0.000000 -0.000001 0.000000 0.000006 0.000000 7 C -0.000007 0.000000 -0.000020 0.000002 -0.000056 0.000000 8 C 0.000481 0.000105 -0.000898 0.000014 -0.000431 -0.000007 9 H -0.000025 -0.000037 -0.000926 -0.000044 0.003154 -0.000001 10 H 0.000000 0.000000 0.000001 -0.000000 -0.000006 0.000000 11 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H 0.000219 -0.000001 0.000005 -0.000000 -0.000000 -0.000001 18 C 0.347138 -0.045034 -0.014779 -0.000155 -0.000514 -0.033371 19 C 4.897068 0.261611 -0.034926 0.006083 -0.008765 0.366339 20 O 0.261611 8.189632 0.259986 -0.036106 -0.040248 -0.036355 21 C -0.034926 0.259986 4.908623 0.365570 0.352649 0.005991 22 H 0.006083 -0.036106 0.365570 0.587079 -0.037459 -0.000133 23 H -0.008765 -0.040248 0.352649 -0.037459 0.635847 -0.000144 24 H 0.366339 -0.036355 0.005991 -0.000133 -0.000144 0.588123 25 H 0.351704 -0.040832 -0.008589 -0.000109 0.013083 -0.037560 26 H -0.051630 0.001799 -0.002320 0.000068 0.000316 -0.002160 27 H -0.029470 0.002922 0.000041 0.000018 0.000096 0.000902 28 H -0.002476 0.001680 -0.052858 -0.002315 0.006284 0.000058 29 H 0.000042 0.002981 -0.034371 0.001657 -0.000677 0.000023 25 26 27 28 29 1 C -0.000544 -0.000910 0.005451 0.370123 0.349129 2 N -0.004711 -0.050910 -0.033964 -0.053176 -0.032162 3 C 0.004094 0.003587 -0.007636 0.004102 -0.008289 4 C 0.000182 0.000215 0.006360 -0.000090 0.000084 5 C -0.000039 -0.000011 0.000047 0.000000 -0.000017 6 C 0.000002 0.000000 -0.000010 0.000000 -0.000015 7 C -0.000015 0.000003 -0.000005 -0.000001 0.000292 8 C -0.000035 -0.000202 -0.000075 0.000169 0.005980 9 H 0.000049 -0.000005 0.000000 0.000005 0.002212 10 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 11 O 0.000000 0.000000 -0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000013 -0.000000 0.000000 17 H -0.000004 -0.000274 0.003382 -0.000014 -0.000000 18 C -0.051676 0.366309 0.352069 -0.002091 0.005489 19 C 0.351704 -0.051630 -0.029470 -0.002476 0.000042 20 O -0.040832 0.001799 0.002922 0.001680 0.002981 21 C -0.008589 -0.002320 0.000041 -0.052858 -0.034371 22 H -0.000109 0.000068 0.000018 -0.002315 0.001657 23 H 0.013083 0.000316 0.000096 0.006284 -0.000677 24 H -0.037560 -0.002160 0.000902 0.000058 0.000023 25 H 0.637102 0.006399 0.000527 0.000358 0.000073 26 H 0.006399 0.600662 -0.027419 0.007739 0.000117 27 H 0.000527 -0.027419 0.576766 0.000088 -0.000131 28 H 0.000358 0.007739 0.000088 0.595581 -0.024592 29 H 0.000073 0.000117 -0.000131 -0.024592 0.579106 Mulliken charges: 1 1 C -0.159760 2 N -0.485281 3 C 0.327170 4 C -0.186064 5 C -0.199391 6 C 0.372188 7 C -0.184214 8 C -0.191542 9 H 0.123866 10 H 0.134588 11 O -0.513248 12 C -0.211084 13 H 0.166242 14 H 0.147815 15 H 0.146775 16 H 0.128037 17 H 0.128267 18 C -0.163017 19 C -0.030952 20 O -0.467018 21 C -0.036043 22 H 0.144624 23 H 0.130388 24 H 0.143964 25 H 0.130542 26 H 0.148626 27 H 0.150026 28 H 0.151425 29 H 0.153067 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.144732 2 N -0.485281 3 C 0.327170 4 C -0.057797 5 C -0.071354 6 C 0.372188 7 C -0.049626 8 C -0.067675 11 O -0.513248 12 C 0.249749 18 C 0.135635 19 C 0.243555 20 O -0.467018 21 C 0.238969 APT charges: 1 1 C 0.328062 2 N -0.820175 3 C 0.476054 4 C -0.091292 5 C -0.059869 6 C 0.532555 7 C -0.047477 8 C -0.088057 9 H 0.024082 10 H 0.033692 11 O -0.944723 12 C 0.578967 13 H -0.021287 14 H -0.052888 15 H -0.051496 16 H 0.029742 17 H 0.022638 18 C 0.323105 19 C 0.445412 20 O -0.672648 21 C 0.445945 22 H -0.056007 23 H -0.064675 24 H -0.056934 25 H -0.066508 26 H -0.070114 27 H -0.001323 28 H -0.071099 29 H -0.003680 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.253282 2 N -0.820175 3 C 0.476054 4 C -0.068654 5 C -0.030127 6 C 0.532555 7 C -0.013785 8 C -0.063975 11 O -0.944723 12 C 0.453295 18 C 0.251668 19 C 0.321970 20 O -0.672648 21 C 0.325263 Electronic spatial extent (au): = 3673.1810 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8393 Y= -1.1162 Z= -0.1315 Tot= 1.4027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6683 YY= -75.9621 ZZ= -86.2507 XY= 5.6195 XZ= -2.9114 YZ= -1.2182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3746 YY= 5.3316 ZZ= -4.9570 XY= 5.6195 XZ= -2.9114 YZ= -1.2182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -89.0453 YYY= 1.5570 ZZZ= 6.6974 XYY= 11.9484 XXY= -23.3654 XXZ= -11.0393 XZZ= 3.2832 YZZ= -0.5902 YYZ= 1.8135 XYZ= -4.3307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3736.0751 YYYY= -582.0598 ZZZZ= -294.8974 XXXY= 94.8268 XXXZ= -84.5324 YYYX= -6.2984 YYYZ= 4.5975 ZZZX= 0.2578 ZZZY= -4.2756 XXYY= -701.6701 XXZZ= -701.6189 YYZZ= -150.4061 XXYZ= -18.5406 YYXZ= 4.1057 ZZXY= -3.3957 N-N= 8.954699199544D+02 E-N=-3.264118616245D+03 KE= 6.274574920096D+02 Exact polarizability: 185.398 1.727 123.401 -10.633 4.038 78.961 Approx polarizability: 248.004 -2.213 204.888 -22.795 13.501 118.228 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 --- -4.8871 -1.5861 -0.0008 -0.0008 -0.0007 3.5958 Low frequencies --- 40.1559 59.9583 76.8350 Diagonal vibrational polarizability: 35.9719358 7.9069745 28.6406588 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 -- 40.1538 59.9570 76.8346 Red. masses -- 4.0586 3.8317 3.3585 Frc consts -- 0.0039 0.0081 0.0117 IR Inten -- 0.3879 1.8125 2.5012 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 -0.01 0.07 0.10 0.02 -0.01 0.03 2 7 0.03 0.01 -0.12 -0.01 0.07 0.08 -0.00 0.02 0.09 3 6 0.03 0.01 -0.11 -0.02 0.04 0.06 -0.02 0.03 -0.01 4 6 0.04 0.00 -0.03 0.02 -0.00 0.19 -0.03 0.05 -0.15 5 6 0.04 0.00 0.01 0.01 -0.01 0.14 -0.04 0.04 -0.19 6 6 0.04 0.01 -0.03 -0.05 0.01 -0.04 -0.04 0.01 -0.10 7 6 0.03 0.02 -0.12 -0.08 0.05 -0.15 -0.04 0.01 -0.01 8 6 0.02 0.03 -0.16 -0.07 0.06 -0.10 -0.03 0.02 0.04 9 1 0.01 0.04 -0.23 -0.10 0.10 -0.17 -0.02 -0.00 0.13 10 1 0.03 0.03 -0.16 -0.12 0.07 -0.28 -0.04 -0.01 0.05 11 8 0.05 0.00 0.03 -0.07 0.01 -0.13 -0.04 -0.01 -0.10 12 6 0.09 -0.04 0.24 -0.02 -0.04 0.04 0.03 -0.09 0.23 13 1 0.10 -0.04 0.30 -0.04 -0.05 -0.05 0.05 -0.13 0.38 14 1 -0.01 -0.14 0.29 0.01 -0.21 0.11 -0.16 -0.22 0.30 15 1 0.20 0.04 0.29 0.01 0.08 0.17 0.25 0.03 0.28 16 1 0.05 -0.01 0.07 0.04 -0.05 0.23 -0.05 0.05 -0.28 17 1 0.03 -0.01 0.00 0.04 -0.03 0.32 -0.02 0.07 -0.21 18 6 0.01 -0.00 -0.10 0.01 0.01 -0.09 -0.05 0.01 0.11 19 6 -0.15 -0.04 0.01 0.12 -0.11 -0.10 0.03 0.02 0.06 20 8 -0.15 -0.01 0.16 0.09 -0.08 -0.06 0.08 -0.04 -0.03 21 6 -0.11 -0.01 0.11 0.05 -0.04 0.09 0.11 -0.02 -0.02 22 1 -0.10 0.01 0.22 0.03 -0.01 0.14 0.13 -0.06 -0.08 23 1 -0.20 -0.04 0.04 0.08 -0.13 0.16 0.17 0.03 0.01 24 1 -0.18 -0.04 0.04 0.15 -0.15 -0.24 0.01 -0.00 0.06 25 1 -0.25 -0.10 -0.06 0.18 -0.20 -0.01 0.09 0.09 0.08 26 1 0.10 0.07 -0.04 -0.05 0.07 -0.18 -0.10 -0.09 0.10 27 1 0.02 -0.05 -0.22 0.03 -0.00 -0.10 -0.10 0.07 0.18 28 1 0.13 0.04 0.09 -0.04 0.11 0.05 -0.03 -0.03 -0.01 29 1 0.09 0.03 -0.03 -0.01 0.11 0.18 0.02 0.00 0.06 4 5 6 A A A Frequencies -- 121.6285 159.8520 216.8568 Red. masses -- 4.1117 3.5396 2.8312 Frc consts -- 0.0358 0.0533 0.0784 IR Inten -- 1.7039 0.1573 1.5768 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.01 -0.03 0.00 0.08 -0.04 -0.07 -0.02 2 7 -0.00 0.07 0.02 0.01 -0.03 0.07 -0.03 -0.05 0.02 3 6 -0.02 0.10 -0.07 -0.02 -0.06 -0.07 -0.01 0.04 0.03 4 6 0.01 0.07 -0.04 -0.04 -0.04 -0.11 -0.02 0.06 0.01 5 6 0.03 0.01 0.04 -0.05 -0.02 -0.09 0.00 0.10 -0.00 6 6 -0.01 -0.01 0.06 -0.02 -0.02 -0.03 0.02 0.10 0.01 7 6 -0.07 0.05 -0.09 -0.01 -0.02 -0.12 0.03 0.10 0.01 8 6 -0.07 0.11 -0.16 -0.03 -0.04 -0.14 0.03 0.06 0.01 9 1 -0.10 0.14 -0.24 -0.03 -0.04 -0.16 0.05 0.05 -0.01 10 1 -0.10 0.05 -0.13 0.00 -0.02 -0.13 0.05 0.11 -0.00 11 8 0.00 -0.11 0.22 0.04 0.01 0.18 0.00 -0.00 0.01 12 6 0.01 -0.10 -0.10 -0.08 0.12 0.02 0.17 -0.16 -0.06 13 1 -0.01 -0.17 -0.08 -0.01 0.17 0.21 0.10 -0.34 -0.02 14 1 0.10 0.14 -0.22 -0.21 0.36 -0.07 0.25 -0.09 -0.09 15 1 -0.05 -0.27 -0.27 -0.11 -0.07 -0.18 0.32 -0.17 -0.12 16 1 0.07 -0.02 0.10 -0.07 -0.01 -0.09 -0.01 0.11 -0.02 17 1 0.04 0.08 -0.03 -0.05 -0.05 -0.10 -0.03 0.06 -0.00 18 6 -0.11 0.03 0.07 0.05 -0.02 0.06 -0.06 -0.06 0.06 19 6 -0.09 0.01 0.06 0.18 -0.02 -0.01 0.08 -0.05 -0.02 20 8 0.04 -0.11 0.00 0.07 0.07 -0.01 -0.04 0.03 -0.05 21 6 0.16 -0.06 -0.04 -0.09 0.03 0.10 -0.16 -0.01 0.02 22 1 0.25 -0.15 -0.09 -0.20 0.15 0.17 -0.25 0.10 0.12 23 1 0.22 0.06 -0.04 -0.14 -0.14 0.14 -0.26 -0.17 0.01 24 1 -0.20 -0.04 0.13 0.29 -0.01 -0.15 0.19 -0.03 -0.15 25 1 -0.07 0.15 0.03 0.26 -0.14 0.11 0.16 -0.15 0.10 26 1 -0.13 -0.06 0.10 -0.03 -0.07 0.00 -0.16 -0.17 0.02 27 1 -0.18 0.10 0.10 0.04 0.01 0.15 -0.11 0.01 0.18 28 1 0.03 -0.06 -0.04 0.02 0.03 0.12 0.03 -0.12 0.07 29 1 0.14 0.04 0.02 -0.05 -0.03 0.04 -0.03 -0.12 -0.13 7 8 9 A A A Frequencies -- 247.5650 281.8139 306.3311 Red. masses -- 1.2024 3.0863 2.5180 Frc consts -- 0.0434 0.1444 0.1392 IR Inten -- 1.0000 9.6826 2.2308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.10 -0.12 -0.08 -0.12 0.05 0.07 2 7 -0.00 -0.00 0.01 0.01 -0.02 0.04 -0.03 -0.02 0.06 3 6 0.01 -0.01 0.06 -0.00 0.02 0.03 -0.04 -0.10 0.04 4 6 0.01 -0.01 0.07 -0.04 0.05 -0.02 -0.08 -0.07 -0.00 5 6 -0.01 0.01 -0.01 -0.05 0.06 -0.04 -0.07 0.05 -0.05 6 6 -0.01 0.02 -0.04 -0.07 0.04 0.01 -0.01 0.07 -0.05 7 6 -0.01 0.01 -0.02 -0.05 0.03 0.00 0.02 0.04 -0.09 8 6 0.00 -0.00 0.02 -0.03 0.02 0.01 0.01 -0.08 -0.00 9 1 0.00 -0.00 0.02 -0.04 0.03 -0.00 0.07 -0.13 0.04 10 1 -0.01 0.02 -0.04 -0.03 0.04 0.00 0.09 0.07 -0.10 11 8 -0.01 0.00 -0.01 -0.08 -0.02 0.06 0.02 0.04 0.09 12 6 0.00 -0.01 -0.01 -0.06 -0.05 0.01 0.13 -0.05 -0.02 13 1 0.10 -0.14 0.54 -0.12 -0.03 -0.23 0.03 -0.14 -0.26 14 1 -0.38 0.35 -0.14 0.13 -0.17 0.05 0.39 -0.13 -0.01 15 1 0.31 -0.26 -0.39 -0.18 0.05 0.16 0.08 0.03 0.08 16 1 -0.01 0.02 -0.06 -0.04 0.05 -0.06 -0.11 0.08 -0.02 17 1 0.01 -0.02 0.09 -0.05 0.05 -0.02 -0.13 -0.10 0.04 18 6 0.03 -0.00 -0.04 0.12 -0.01 -0.08 0.08 0.00 -0.05 19 6 -0.02 -0.01 -0.01 0.10 -0.08 -0.03 -0.05 0.03 0.01 20 8 -0.02 0.00 0.02 -0.02 0.08 0.20 0.00 -0.01 -0.01 21 6 0.02 0.00 -0.03 0.06 0.01 -0.09 0.06 0.02 -0.01 22 1 0.05 -0.04 -0.06 0.13 -0.08 -0.17 0.12 -0.08 -0.15 23 1 0.04 0.07 -0.05 0.02 0.20 -0.22 0.19 0.14 0.05 24 1 -0.02 0.00 0.02 0.22 -0.06 -0.17 -0.10 0.05 0.14 25 1 -0.05 -0.02 -0.04 0.06 -0.33 0.02 -0.13 0.11 -0.09 26 1 0.07 0.08 -0.04 0.13 0.14 -0.15 0.19 0.20 -0.04 27 1 0.07 -0.05 -0.09 0.21 -0.12 -0.14 0.18 -0.13 -0.19 28 1 -0.03 -0.02 -0.03 0.09 -0.28 -0.03 -0.21 0.17 -0.06 29 1 -0.01 -0.01 -0.00 0.18 -0.11 -0.19 -0.21 0.06 0.22 10 11 12 A A A Frequencies -- 337.6693 367.0976 425.6705 Red. masses -- 4.7229 3.0296 3.3310 Frc consts -- 0.3173 0.2405 0.3556 IR Inten -- 3.9328 3.4419 2.2034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.04 -0.05 0.03 0.03 -0.01 -0.00 -0.01 2 7 -0.02 0.06 0.19 -0.06 0.06 0.08 -0.00 -0.02 -0.05 3 6 0.03 0.07 0.18 -0.08 -0.03 -0.11 0.00 0.01 -0.00 4 6 0.12 0.02 0.04 -0.04 -0.06 -0.08 -0.04 0.06 -0.21 5 6 0.09 -0.07 -0.13 -0.01 -0.07 0.10 0.04 -0.04 0.22 6 6 0.08 -0.08 -0.13 0.06 -0.04 0.08 -0.00 0.01 -0.00 7 6 -0.02 -0.00 -0.14 0.03 -0.04 0.07 -0.04 0.06 -0.22 8 6 0.02 0.08 0.10 -0.02 -0.03 -0.07 0.04 -0.04 0.22 9 1 -0.01 0.10 0.15 0.02 -0.07 -0.07 0.08 -0.08 0.43 10 1 -0.16 -0.04 -0.19 0.02 -0.05 0.10 -0.07 0.10 -0.42 11 8 0.15 -0.07 0.07 0.06 0.06 -0.08 -0.01 -0.01 -0.00 12 6 0.00 0.09 0.03 0.12 0.03 -0.03 -0.02 -0.01 0.00 13 1 0.03 0.28 -0.17 0.12 -0.05 0.11 0.00 -0.01 0.08 14 1 0.08 -0.01 0.07 0.04 0.08 -0.04 -0.07 0.04 -0.02 15 1 -0.25 0.12 0.16 0.25 0.01 -0.10 0.00 -0.04 -0.04 16 1 0.11 -0.09 -0.17 -0.03 -0.06 0.15 0.07 -0.07 0.42 17 1 0.24 0.08 -0.01 -0.05 -0.06 -0.09 -0.07 0.11 -0.42 18 6 -0.08 -0.04 0.00 -0.11 0.02 0.00 0.01 -0.00 0.00 19 6 -0.04 -0.10 -0.03 0.04 -0.07 -0.05 0.02 0.00 0.01 20 8 -0.16 -0.01 -0.04 -0.05 0.05 0.11 0.02 0.01 0.02 21 6 -0.05 0.04 -0.10 0.08 0.06 -0.05 -0.00 -0.02 -0.00 22 1 0.06 -0.07 -0.12 0.21 -0.11 -0.22 -0.02 -0.01 -0.01 23 1 -0.01 0.18 -0.13 0.19 0.33 -0.08 -0.00 -0.02 0.00 24 1 0.09 -0.05 -0.14 0.17 -0.09 -0.29 0.01 -0.00 -0.00 25 1 -0.02 -0.24 0.04 0.12 -0.31 0.11 0.02 -0.01 0.01 26 1 -0.15 -0.03 -0.07 -0.24 -0.10 -0.07 0.01 -0.01 0.01 27 1 -0.12 -0.01 -0.02 -0.17 0.12 0.13 0.00 0.01 0.01 28 1 -0.14 -0.04 -0.08 -0.12 0.01 -0.04 -0.02 0.05 -0.03 29 1 -0.14 -0.03 -0.05 -0.04 0.05 0.06 -0.04 0.01 0.05 13 14 15 A A A Frequencies -- 432.9141 456.7327 466.2784 Red. masses -- 3.0735 3.6987 2.4460 Frc consts -- 0.3394 0.4546 0.3133 IR Inten -- 0.5485 2.8993 4.8035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 -0.02 -0.03 -0.10 -0.06 0.12 -0.08 0.05 2 7 0.03 -0.03 0.13 -0.13 0.02 -0.05 0.01 0.04 0.18 3 6 0.02 0.05 -0.04 -0.11 0.07 0.05 -0.02 -0.02 0.03 4 6 0.02 0.07 -0.12 -0.02 0.00 0.00 -0.03 -0.01 -0.07 5 6 0.06 0.02 0.06 -0.04 -0.12 -0.03 -0.02 -0.03 0.04 6 6 0.03 -0.01 0.14 0.03 -0.10 -0.02 0.00 -0.03 0.07 7 6 0.01 0.02 0.07 -0.09 -0.03 0.01 -0.02 -0.02 -0.00 8 6 -0.02 0.08 -0.11 -0.09 0.08 0.03 -0.02 -0.01 -0.01 9 1 -0.06 0.12 -0.19 -0.12 0.11 -0.02 -0.01 -0.01 -0.07 10 1 -0.01 0.03 0.02 -0.25 -0.10 -0.00 -0.04 -0.01 -0.08 11 8 -0.02 -0.02 -0.08 0.11 0.06 -0.01 -0.00 0.04 -0.02 12 6 -0.04 -0.00 -0.00 0.15 0.07 -0.01 0.04 0.01 -0.01 13 1 -0.01 0.03 0.08 0.13 0.02 -0.02 0.02 -0.04 0.01 14 1 -0.14 -0.00 0.00 0.19 0.07 -0.01 0.05 0.02 -0.01 15 1 -0.02 -0.01 -0.02 0.19 0.08 -0.02 0.10 0.02 -0.02 16 1 0.06 0.02 0.00 -0.02 -0.13 -0.07 -0.03 -0.03 -0.00 17 1 0.03 0.10 -0.20 0.10 0.07 -0.05 -0.04 0.01 -0.15 18 6 0.15 -0.03 0.04 0.04 0.15 -0.02 0.02 -0.04 -0.07 19 6 0.01 -0.06 0.11 0.03 0.06 0.05 -0.07 0.05 -0.07 20 8 -0.06 -0.05 -0.06 0.12 -0.02 0.07 -0.02 0.01 -0.10 21 6 -0.06 -0.05 -0.06 -0.05 -0.15 -0.01 -0.00 0.08 0.05 22 1 -0.04 -0.06 -0.04 -0.20 0.02 0.08 -0.02 0.11 0.11 23 1 -0.05 -0.05 -0.05 -0.18 -0.33 -0.03 -0.04 -0.00 0.06 24 1 0.06 0.00 0.16 -0.08 -0.05 0.02 -0.13 0.11 0.16 25 1 -0.01 -0.04 0.08 0.06 0.12 0.05 -0.19 0.19 -0.24 26 1 0.34 0.31 0.05 0.17 0.40 -0.02 0.02 0.08 -0.13 27 1 0.29 -0.24 -0.26 0.23 -0.06 -0.15 0.06 -0.10 -0.13 28 1 -0.22 0.17 -0.18 -0.06 -0.19 -0.05 0.26 -0.40 0.32 29 1 -0.28 -0.01 0.15 0.10 -0.01 -0.04 0.29 -0.15 -0.34 16 17 18 A A A Frequencies -- 498.2479 531.4049 553.4255 Red. masses -- 3.5598 3.1112 2.5814 Frc consts -- 0.5207 0.5176 0.4658 IR Inten -- 3.3635 0.9911 10.5452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.11 0.16 0.01 0.05 0.01 0.03 0.05 -0.06 2 7 -0.10 -0.14 -0.07 0.08 -0.07 -0.10 -0.02 0.07 -0.02 3 6 -0.02 0.04 0.08 0.09 0.03 0.12 0.01 -0.09 0.17 4 6 0.01 0.05 -0.01 0.02 0.09 0.00 -0.03 -0.08 -0.01 5 6 0.04 0.02 -0.02 -0.03 -0.06 -0.03 -0.01 0.04 -0.04 6 6 0.08 -0.01 0.07 -0.08 -0.10 0.12 0.07 0.01 0.19 7 6 0.02 0.06 0.01 -0.08 -0.13 -0.04 0.04 0.05 -0.05 8 6 0.03 0.11 -0.05 -0.05 0.01 -0.00 0.03 -0.07 -0.02 9 1 0.01 0.14 -0.19 -0.22 0.17 -0.20 0.05 -0.04 -0.37 10 1 -0.04 0.07 -0.10 -0.17 -0.10 -0.27 0.05 0.16 -0.43 11 8 0.06 -0.10 -0.05 -0.07 0.15 0.02 0.00 -0.04 -0.04 12 6 -0.06 -0.01 0.01 0.09 0.03 -0.01 -0.04 -0.02 -0.00 13 1 0.02 0.15 0.03 -0.02 -0.19 -0.04 -0.01 0.05 0.00 14 1 -0.17 -0.03 0.02 0.23 0.04 -0.02 -0.10 -0.05 0.02 15 1 -0.15 -0.01 0.03 0.26 0.07 -0.03 -0.07 -0.01 0.02 16 1 -0.01 0.07 -0.15 0.06 -0.11 -0.31 -0.15 0.18 -0.40 17 1 0.05 0.11 -0.16 0.02 0.16 -0.24 -0.13 -0.01 -0.33 18 6 -0.02 -0.11 -0.08 0.02 -0.11 0.02 -0.05 0.12 0.01 19 6 -0.01 0.09 -0.12 0.01 -0.02 -0.01 -0.01 -0.00 0.02 20 8 0.09 0.07 0.07 -0.03 0.01 -0.00 0.01 -0.02 0.02 21 6 0.04 0.02 0.05 0.03 0.04 0.00 -0.00 -0.03 -0.01 22 1 0.02 -0.04 -0.29 0.07 -0.01 -0.03 -0.02 0.01 0.10 23 1 0.24 0.20 0.15 0.07 0.11 0.01 -0.08 -0.10 -0.05 24 1 -0.12 0.10 0.08 0.05 0.03 0.05 -0.01 -0.07 -0.13 25 1 -0.15 0.18 -0.28 -0.03 -0.03 -0.04 0.08 -0.05 0.11 26 1 -0.13 -0.19 -0.14 -0.04 -0.29 0.05 -0.04 0.08 0.03 27 1 0.02 -0.08 0.15 -0.09 0.02 0.12 -0.08 0.14 -0.01 28 1 -0.11 -0.03 0.14 -0.00 0.23 -0.07 0.00 -0.03 -0.06 29 1 -0.14 -0.11 0.18 -0.12 0.03 0.13 0.10 0.09 -0.07 19 20 21 A A A Frequencies -- 603.0931 653.3729 677.0531 Red. masses -- 1.8799 6.6278 3.9252 Frc consts -- 0.4029 1.6670 1.0601 IR Inten -- 13.0986 1.8474 16.1906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 -0.00 -0.00 -0.12 -0.12 0.09 2 7 0.03 0.04 0.12 -0.03 0.04 0.07 -0.08 0.01 0.02 3 6 0.03 -0.02 -0.01 0.05 0.08 0.04 0.07 -0.01 -0.03 4 6 0.04 -0.01 -0.02 -0.18 0.21 0.05 0.21 -0.03 -0.03 5 6 0.04 0.02 0.00 -0.23 -0.12 0.04 0.21 0.04 -0.03 6 6 -0.01 0.01 0.00 -0.03 -0.07 -0.04 -0.06 0.01 0.02 7 6 0.00 -0.01 0.00 0.31 -0.25 -0.09 0.04 -0.08 -0.03 8 6 -0.01 -0.03 -0.02 0.36 0.12 -0.06 0.04 -0.08 -0.02 9 1 -0.02 -0.03 0.04 0.28 0.16 0.01 0.03 -0.08 0.01 10 1 0.05 -0.00 0.03 0.31 -0.26 -0.02 0.16 -0.02 -0.04 11 8 -0.03 0.03 0.01 -0.06 0.01 0.01 -0.16 0.14 0.06 12 6 -0.01 -0.00 0.00 -0.07 -0.07 -0.00 -0.05 -0.02 0.00 13 1 -0.02 -0.04 -0.00 -0.08 -0.11 -0.00 -0.16 -0.24 -0.02 14 1 0.02 0.00 -0.00 -0.04 -0.06 -0.01 0.10 0.00 -0.01 15 1 0.02 0.00 -0.00 -0.04 -0.07 -0.01 0.10 0.01 -0.02 16 1 0.05 0.01 0.01 -0.11 -0.21 0.05 0.32 -0.04 -0.09 17 1 0.01 -0.03 0.00 -0.09 0.24 0.04 0.21 -0.01 -0.09 18 6 -0.01 -0.04 -0.05 -0.04 0.09 -0.02 -0.08 0.14 -0.01 19 6 -0.01 0.04 -0.08 -0.02 0.02 -0.01 -0.03 0.04 -0.02 20 8 0.06 0.03 0.10 0.02 -0.00 0.02 0.02 -0.00 -0.00 21 6 -0.02 -0.09 -0.05 -0.01 -0.03 -0.01 -0.04 -0.04 0.00 22 1 -0.16 0.10 0.18 -0.05 0.01 0.00 -0.05 -0.10 -0.28 23 1 -0.26 -0.32 -0.14 -0.03 -0.07 -0.01 0.13 0.10 0.09 24 1 -0.16 0.05 0.19 -0.05 -0.04 -0.09 -0.04 -0.08 -0.25 25 1 -0.20 0.18 -0.31 0.02 0.01 0.03 0.11 -0.03 0.13 26 1 -0.21 -0.26 -0.14 -0.03 0.15 -0.04 0.01 0.30 -0.01 27 1 -0.12 0.12 0.18 -0.02 0.06 -0.06 0.04 0.01 -0.10 28 1 -0.19 0.15 -0.31 -0.08 -0.05 -0.03 -0.05 -0.25 0.20 29 1 -0.15 0.06 0.21 -0.01 0.01 -0.00 0.01 -0.12 -0.06 22 23 24 A A A Frequencies -- 719.5353 809.2799 820.5799 Red. masses -- 4.3942 1.5148 3.0709 Frc consts -- 1.3404 0.5845 1.2183 IR Inten -- 1.0962 5.1729 9.9774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.01 -0.02 0.02 0.00 -0.06 0.05 2 7 -0.01 -0.01 -0.04 0.02 -0.00 0.01 0.04 -0.00 0.02 3 6 0.05 -0.08 0.32 0.04 -0.01 0.02 0.08 -0.01 -0.02 4 6 -0.01 -0.00 -0.15 -0.03 0.09 -0.07 -0.03 0.18 0.09 5 6 0.05 -0.02 0.16 -0.01 0.07 -0.07 0.00 0.14 0.09 6 6 -0.05 0.07 -0.29 -0.01 -0.00 0.02 -0.05 0.01 0.01 7 6 0.02 -0.01 0.16 -0.00 -0.06 0.05 -0.05 -0.11 -0.07 8 6 -0.04 -0.00 -0.16 -0.02 -0.07 0.05 -0.09 -0.16 -0.07 9 1 -0.08 0.05 -0.42 -0.14 0.07 -0.40 -0.14 -0.16 0.36 10 1 0.09 -0.04 0.37 -0.04 0.04 -0.38 0.13 -0.15 0.31 11 8 0.00 -0.00 0.03 0.03 -0.03 -0.02 0.09 -0.10 -0.03 12 6 -0.00 -0.00 0.00 0.02 0.02 -0.00 0.07 0.05 -0.00 13 1 -0.00 -0.00 -0.00 0.05 0.06 0.03 0.14 0.21 -0.00 14 1 0.01 0.01 -0.00 -0.02 0.02 -0.00 -0.03 0.03 0.01 15 1 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.04 0.03 0.02 16 1 0.05 -0.04 0.33 0.12 -0.08 0.54 -0.00 0.19 -0.40 17 1 -0.06 0.08 -0.47 0.00 -0.09 0.53 -0.26 0.20 -0.23 18 6 -0.01 0.03 0.00 -0.01 0.04 0.00 -0.03 0.07 -0.01 19 6 -0.01 0.00 -0.00 -0.01 0.01 -0.02 -0.03 0.03 -0.03 20 8 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 21 6 0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 22 1 0.02 0.00 0.03 -0.01 -0.03 -0.06 -0.05 -0.02 -0.10 23 1 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 24 1 -0.01 -0.02 -0.04 -0.02 -0.02 -0.07 -0.02 -0.03 -0.16 25 1 0.01 -0.01 0.02 0.01 -0.01 0.01 0.05 -0.02 0.06 26 1 -0.02 -0.03 0.02 -0.01 0.01 0.01 0.02 0.09 0.03 27 1 -0.04 0.07 0.02 -0.01 0.04 0.02 -0.03 0.05 -0.06 28 1 0.00 -0.01 -0.00 -0.02 -0.01 0.01 -0.00 -0.02 0.02 29 1 0.04 0.03 -0.04 -0.01 -0.02 0.03 -0.04 -0.06 0.11 25 26 27 A A A Frequencies -- 835.1658 855.7927 860.2525 Red. masses -- 1.7389 3.4201 1.6923 Frc consts -- 0.7146 1.4758 0.7379 IR Inten -- 51.7189 4.2602 0.9182 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 -0.07 0.06 -0.13 0.12 -0.05 0.05 2 7 0.00 -0.02 -0.03 -0.05 -0.02 -0.00 -0.00 -0.06 0.02 3 6 0.01 -0.02 0.12 0.00 -0.00 0.02 -0.01 -0.00 0.00 4 6 -0.01 -0.00 -0.07 0.01 0.05 -0.00 0.00 -0.02 -0.01 5 6 -0.01 0.00 -0.08 0.04 0.05 -0.02 0.00 -0.02 -0.00 6 6 0.03 -0.02 0.12 -0.01 -0.00 0.02 0.01 0.00 -0.01 7 6 -0.02 0.03 -0.08 0.00 -0.05 -0.02 0.00 0.01 0.01 8 6 -0.02 0.03 -0.10 -0.01 -0.04 -0.02 0.01 0.02 0.00 9 1 0.11 -0.13 0.58 -0.01 -0.05 0.06 -0.01 0.03 -0.03 10 1 0.07 -0.09 0.48 0.06 -0.05 0.05 -0.02 0.03 -0.06 11 8 -0.01 0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 12 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 13 1 -0.01 -0.02 0.02 0.02 0.02 0.01 -0.01 -0.02 -0.00 14 1 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 15 1 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 0.07 -0.10 0.40 0.10 -0.01 0.13 -0.01 -0.01 0.00 17 1 0.08 -0.10 0.33 -0.02 0.02 0.06 0.01 -0.02 -0.02 18 6 0.01 0.03 0.01 -0.15 -0.13 -0.05 -0.10 -0.03 0.01 19 6 -0.01 0.02 -0.02 -0.05 -0.12 0.13 -0.07 0.05 -0.03 20 8 -0.02 -0.01 -0.00 0.20 0.02 0.05 -0.02 0.07 -0.03 21 6 0.01 -0.01 0.01 0.03 0.20 0.02 0.08 -0.00 -0.01 22 1 0.01 -0.01 0.04 -0.05 0.32 0.20 -0.05 0.19 0.20 23 1 -0.00 -0.02 0.00 -0.04 -0.03 0.07 -0.18 -0.17 -0.15 24 1 -0.00 -0.01 -0.07 -0.06 -0.12 0.15 0.09 0.04 -0.33 25 1 0.01 -0.02 0.01 0.05 0.02 0.15 0.16 -0.07 0.22 26 1 -0.00 -0.02 0.02 0.04 0.16 -0.02 0.14 0.25 0.10 27 1 0.02 0.03 0.06 -0.10 -0.29 -0.47 0.08 -0.27 -0.24 28 1 0.01 0.00 -0.01 -0.03 -0.06 -0.04 -0.11 0.19 -0.27 29 1 -0.01 -0.00 0.02 -0.16 -0.11 -0.37 -0.08 0.01 0.47 28 29 30 A A A Frequencies -- 904.9366 927.7355 937.6644 Red. masses -- 2.3551 1.3376 1.2875 Frc consts -- 1.1363 0.6783 0.6670 IR Inten -- 6.4156 0.8055 0.5779 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.13 0.01 -0.00 0.02 -0.00 0.00 -0.00 2 7 -0.01 0.10 -0.03 0.01 0.01 -0.01 -0.00 -0.00 0.01 3 6 -0.00 0.00 0.03 0.01 -0.00 0.03 -0.00 0.00 -0.01 4 6 0.00 -0.02 0.02 -0.02 0.01 -0.11 0.00 -0.00 -0.01 5 6 -0.01 0.01 -0.03 0.02 -0.03 0.10 0.00 -0.00 0.00 6 6 0.01 -0.00 0.02 0.00 0.00 -0.02 0.01 -0.01 0.03 7 6 0.01 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 0.02 -0.11 8 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.02 -0.02 0.10 9 1 0.01 -0.02 -0.01 0.01 0.01 0.02 -0.12 0.15 -0.63 10 1 0.05 -0.02 0.09 -0.02 0.00 0.01 0.14 -0.14 0.71 11 8 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.00 0.01 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 14 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 15 1 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 16 1 0.02 -0.04 0.23 -0.10 0.12 -0.63 -0.00 0.00 -0.00 17 1 -0.05 0.01 -0.14 0.08 -0.20 0.69 0.01 -0.01 0.02 18 6 -0.07 -0.09 -0.10 -0.02 -0.00 -0.02 0.00 -0.00 0.01 19 6 0.07 -0.03 0.15 -0.00 -0.02 0.03 -0.00 0.00 -0.01 20 8 0.01 0.07 -0.03 0.02 0.01 -0.00 -0.00 -0.00 0.00 21 6 -0.08 -0.10 -0.10 -0.02 -0.01 -0.02 0.01 0.00 0.00 22 1 -0.16 -0.09 -0.38 -0.04 0.00 -0.09 0.01 0.01 0.02 23 1 -0.02 0.05 -0.12 -0.00 0.02 -0.02 -0.01 -0.01 -0.01 24 1 0.17 0.16 0.40 0.00 -0.00 0.04 -0.00 -0.00 -0.02 25 1 0.02 0.11 0.04 0.01 0.01 0.02 0.00 -0.01 -0.00 26 1 -0.08 -0.03 -0.14 -0.02 -0.01 -0.01 0.01 0.01 0.01 27 1 -0.20 -0.03 -0.32 -0.04 0.01 -0.06 0.02 -0.02 0.02 28 1 0.06 0.03 0.11 0.02 0.02 0.03 -0.02 0.01 -0.02 29 1 0.26 0.20 0.27 0.02 0.01 0.03 0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 944.5238 1020.7603 1025.1285 Red. masses -- 3.0713 2.6453 2.7496 Frc consts -- 1.6143 1.6239 1.7024 IR Inten -- 62.2250 0.3954 0.3013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 0.07 0.13 0.08 -0.00 -0.03 -0.01 2 7 0.20 -0.01 0.03 -0.08 0.01 -0.01 0.02 -0.00 -0.00 3 6 0.10 -0.02 -0.02 -0.07 0.01 0.01 -0.00 -0.01 0.00 4 6 -0.01 -0.06 0.02 0.00 -0.01 -0.00 -0.01 -0.19 -0.04 5 6 -0.10 -0.09 -0.02 0.04 0.06 0.00 0.05 0.19 0.03 6 6 0.01 -0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 7 6 -0.05 0.11 0.03 0.02 -0.07 -0.02 -0.02 -0.18 -0.04 8 6 0.00 0.06 0.01 -0.00 -0.00 -0.00 0.06 0.19 0.03 9 1 -0.03 0.10 -0.00 0.01 -0.01 0.03 -0.18 0.37 0.11 10 1 -0.13 0.07 0.07 0.02 -0.07 -0.03 -0.35 -0.32 0.01 11 8 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.03 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.03 0.02 -0.00 13 1 -0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.06 0.00 14 1 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 15 1 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.01 0.01 16 1 -0.13 -0.08 0.13 0.02 0.08 0.01 -0.19 0.37 0.12 17 1 -0.09 -0.04 -0.17 0.05 0.01 -0.00 -0.35 -0.30 -0.04 18 6 -0.01 0.11 -0.02 0.07 -0.07 0.16 0.01 0.02 -0.03 19 6 -0.12 -0.08 -0.01 -0.09 -0.08 -0.11 0.00 0.01 0.02 20 8 0.13 -0.01 0.02 0.08 -0.00 0.03 -0.01 -0.00 -0.01 21 6 -0.12 0.06 -0.07 -0.08 0.02 -0.14 0.00 0.01 0.01 22 1 -0.23 0.08 -0.41 -0.21 0.12 -0.25 0.02 -0.00 0.02 23 1 0.02 0.12 0.00 -0.11 -0.01 -0.16 0.01 0.01 0.02 24 1 -0.25 -0.27 -0.24 -0.24 -0.22 -0.17 0.02 0.01 -0.00 25 1 -0.00 -0.07 0.08 -0.11 -0.09 -0.14 0.01 -0.01 0.03 26 1 0.07 -0.06 0.14 0.15 0.06 0.19 -0.01 -0.05 -0.01 27 1 -0.19 0.23 -0.13 0.28 -0.23 0.25 -0.06 0.09 -0.02 28 1 0.11 0.15 0.09 0.12 0.02 0.18 -0.00 0.01 -0.03 29 1 -0.21 -0.21 0.05 0.34 0.30 0.06 -0.07 -0.06 0.01 34 35 36 A A A Frequencies -- 1060.0063 1086.2887 1100.1847 Red. masses -- 2.4086 5.0421 1.7907 Frc consts -- 1.5945 3.5055 1.2771 IR Inten -- 48.2146 62.4879 15.5448 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.13 0.07 0.01 0.01 -0.05 0.10 -0.02 -0.07 2 7 -0.04 -0.02 -0.04 0.04 0.00 0.02 -0.00 -0.03 0.01 3 6 -0.08 0.02 0.01 -0.00 0.00 0.00 -0.00 0.02 0.01 4 6 -0.00 0.02 0.01 -0.04 0.04 0.02 0.00 -0.02 -0.01 5 6 0.03 0.02 -0.00 0.00 0.05 0.01 -0.00 -0.00 -0.00 6 6 0.02 0.00 -0.00 0.21 -0.01 -0.04 -0.01 0.01 0.00 7 6 0.02 -0.03 -0.01 -0.00 -0.07 -0.01 0.01 -0.01 -0.00 8 6 -0.02 -0.03 -0.00 -0.11 -0.04 0.01 0.00 -0.01 -0.00 9 1 -0.01 -0.04 -0.01 -0.23 0.04 0.06 -0.02 0.01 -0.00 10 1 0.06 -0.02 -0.02 -0.35 -0.22 0.02 0.09 0.02 -0.01 11 8 0.02 0.04 0.00 0.20 0.26 0.02 -0.01 -0.02 -0.00 12 6 -0.03 -0.04 -0.00 -0.24 -0.28 -0.01 0.02 0.02 0.00 13 1 -0.03 -0.03 -0.00 -0.18 -0.18 -0.01 0.02 0.02 0.00 14 1 -0.02 -0.02 -0.00 -0.19 -0.20 -0.03 0.00 0.01 0.00 15 1 -0.02 -0.03 0.00 -0.18 -0.21 0.01 0.01 0.01 0.00 16 1 0.03 0.02 -0.00 -0.18 0.20 0.07 -0.03 0.01 0.01 17 1 0.09 0.06 0.00 -0.14 0.02 0.01 0.04 -0.01 -0.01 18 6 0.07 0.14 -0.02 -0.03 -0.02 0.00 -0.10 0.04 0.07 19 6 0.02 -0.15 0.07 0.01 0.04 -0.03 0.11 -0.04 -0.07 20 8 -0.02 -0.02 -0.05 0.01 -0.00 0.01 -0.00 -0.03 0.01 21 6 0.04 0.16 -0.03 -0.04 -0.04 0.04 -0.10 0.03 0.07 22 1 -0.04 0.31 0.20 0.04 -0.16 -0.11 0.11 -0.25 -0.17 23 1 -0.23 0.00 -0.20 0.10 0.10 0.09 0.07 0.37 0.04 24 1 -0.09 -0.10 0.34 0.01 0.02 -0.07 -0.14 -0.06 0.29 25 1 -0.23 -0.09 -0.18 0.08 0.07 0.03 -0.01 0.27 -0.28 26 1 -0.18 -0.08 -0.15 0.05 0.04 0.04 -0.07 0.37 -0.07 27 1 -0.04 0.30 0.19 -0.01 -0.07 -0.10 0.14 -0.21 -0.08 28 1 -0.17 0.02 -0.20 0.10 0.09 0.01 0.13 0.31 -0.17 29 1 -0.10 -0.10 0.35 -0.07 -0.04 -0.06 -0.15 -0.06 0.17 37 38 39 A A A Frequencies -- 1142.3936 1148.4804 1155.1886 Red. masses -- 6.1962 1.6067 2.0549 Frc consts -- 4.7644 1.2486 1.6157 IR Inten -- 88.7320 2.5357 0.8096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.12 0.01 -0.06 -0.04 -0.09 0.01 0.09 2 7 0.02 0.06 -0.02 -0.01 0.07 -0.01 0.04 0.03 -0.06 3 6 -0.00 0.01 0.00 -0.02 0.07 0.02 0.10 0.03 -0.01 4 6 0.00 -0.00 -0.00 0.04 -0.05 -0.02 0.03 -0.05 -0.02 5 6 -0.00 0.01 0.00 -0.05 -0.02 0.01 -0.07 -0.03 0.01 6 6 -0.00 -0.00 0.00 -0.01 0.04 0.01 -0.00 0.03 0.01 7 6 -0.00 -0.00 -0.00 0.06 -0.05 -0.02 0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.07 -0.02 0.01 -0.03 0.00 0.00 9 1 0.06 -0.05 -0.03 -0.32 0.16 0.11 -0.28 0.19 0.12 10 1 -0.04 -0.02 0.01 0.56 0.15 -0.08 0.21 0.08 -0.03 11 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 12 6 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.02 -0.01 13 1 -0.00 -0.00 0.00 0.07 0.09 0.01 0.05 0.06 0.00 14 1 0.00 -0.00 -0.00 -0.07 -0.01 -0.00 -0.06 -0.02 -0.00 15 1 0.00 0.00 0.00 -0.06 -0.01 0.02 -0.05 -0.02 0.02 16 1 -0.01 0.01 0.00 -0.31 0.18 0.08 -0.27 0.12 0.06 17 1 -0.04 -0.02 0.01 0.39 0.06 -0.01 0.07 -0.04 -0.01 18 6 0.04 0.05 0.14 0.05 -0.06 -0.02 -0.07 0.01 0.10 19 6 -0.16 -0.30 -0.05 -0.05 0.04 0.03 0.08 -0.04 -0.07 20 8 0.03 0.36 -0.12 0.02 -0.01 -0.01 -0.05 0.00 0.03 21 6 0.13 -0.23 0.21 -0.03 0.01 0.05 0.09 -0.00 -0.09 22 1 -0.04 -0.13 -0.15 -0.01 -0.04 -0.10 0.01 0.16 0.24 23 1 0.30 0.02 0.29 0.05 0.11 0.07 -0.11 -0.30 -0.10 24 1 0.02 -0.00 0.24 0.03 0.00 -0.16 0.02 0.06 0.23 25 1 -0.31 -0.10 -0.30 0.03 -0.10 0.15 -0.04 0.14 -0.24 26 1 0.08 0.04 0.19 0.04 -0.15 0.03 0.01 0.28 0.03 27 1 -0.07 0.09 -0.08 0.03 -0.00 0.10 0.00 -0.12 -0.18 28 1 -0.08 -0.10 -0.13 -0.00 0.05 -0.10 -0.07 -0.24 0.21 29 1 0.05 0.06 -0.05 -0.05 -0.03 0.09 -0.05 -0.10 -0.20 40 41 42 A A A Frequencies -- 1186.0753 1194.7100 1217.3353 Red. masses -- 1.2710 3.2837 1.1658 Frc consts -- 1.0535 2.7614 1.0179 IR Inten -- 0.7578 14.1803 10.4687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.06 -0.19 -0.01 -0.00 -0.00 0.00 2 7 0.00 -0.00 0.00 0.01 0.28 -0.09 0.01 0.01 -0.00 3 6 -0.00 -0.00 -0.00 0.04 0.03 0.02 0.00 0.01 0.00 4 6 0.00 -0.00 -0.00 -0.04 -0.01 0.00 0.04 0.02 -0.01 5 6 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.04 0.01 0.01 6 6 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.02 0.02 -0.00 7 6 0.00 -0.00 0.00 -0.02 0.02 0.01 -0.03 -0.02 0.00 8 6 -0.00 0.00 0.00 0.04 -0.03 -0.02 0.04 -0.05 -0.01 9 1 -0.00 0.00 -0.00 0.28 -0.22 -0.08 0.30 -0.24 -0.12 10 1 0.00 0.00 -0.01 -0.28 -0.09 0.03 -0.47 -0.19 0.05 11 8 -0.01 0.01 -0.06 -0.01 -0.01 -0.00 -0.04 -0.00 0.01 12 6 0.02 -0.03 0.13 -0.00 0.01 0.01 0.04 -0.00 -0.01 13 1 -0.05 0.05 -0.25 -0.04 -0.05 -0.01 0.08 0.09 0.00 14 1 0.36 0.55 -0.14 0.04 0.01 0.00 -0.09 -0.00 -0.00 15 1 -0.42 -0.48 -0.21 0.02 -0.00 -0.02 -0.09 -0.01 0.03 16 1 -0.00 0.00 -0.02 0.13 -0.09 -0.04 -0.40 0.28 0.12 17 1 0.00 0.00 0.00 -0.40 -0.14 0.03 0.49 0.17 -0.02 18 6 -0.00 0.00 -0.00 0.05 -0.14 0.11 -0.01 -0.00 -0.00 19 6 -0.00 -0.00 0.00 0.02 0.04 -0.07 -0.00 0.00 0.01 20 8 0.00 0.00 -0.00 -0.00 -0.06 0.02 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.02 0.09 0.05 0.00 0.00 -0.01 22 1 0.00 -0.00 0.00 -0.02 0.06 -0.03 -0.02 0.02 -0.01 23 1 0.00 -0.00 -0.00 -0.06 0.11 0.00 0.02 -0.03 0.02 24 1 -0.00 -0.00 0.00 0.02 0.04 -0.04 0.01 0.02 0.01 25 1 -0.00 0.00 -0.00 0.07 0.03 -0.02 -0.01 -0.02 0.01 26 1 -0.00 -0.00 -0.00 0.21 -0.00 0.20 -0.03 0.02 -0.04 27 1 -0.00 0.00 -0.00 -0.05 -0.11 -0.11 0.04 -0.03 0.03 28 1 0.00 0.00 0.00 -0.29 -0.12 -0.27 -0.00 0.03 -0.01 29 1 -0.00 0.00 -0.00 0.02 -0.00 0.24 -0.02 -0.02 -0.01 43 44 45 A A A Frequencies -- 1218.7717 1249.1691 1254.5090 Red. masses -- 1.3895 1.4887 1.2475 Frc consts -- 1.2161 1.3687 1.1567 IR Inten -- 9.0101 117.0754 59.0144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.00 0.03 2 7 -0.01 -0.00 0.00 -0.07 -0.03 0.01 0.04 -0.01 0.00 3 6 0.00 0.01 0.00 0.14 -0.04 -0.04 -0.10 -0.01 0.01 4 6 -0.01 -0.02 -0.00 0.03 0.01 -0.00 0.01 0.01 0.00 5 6 0.01 -0.03 -0.01 -0.04 -0.02 0.00 0.01 0.02 0.00 6 6 -0.07 0.04 0.02 0.02 -0.00 -0.00 -0.02 -0.01 0.00 7 6 -0.03 -0.00 0.00 -0.02 0.04 0.01 0.02 -0.02 -0.01 8 6 0.03 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.02 0.01 9 1 0.06 -0.01 -0.02 -0.20 0.16 0.10 0.10 -0.07 -0.04 10 1 0.00 0.01 0.00 -0.14 -0.01 0.02 0.07 -0.00 -0.01 11 8 -0.01 0.06 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 12 6 0.08 -0.11 -0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.42 0.57 0.04 0.02 0.02 -0.00 0.02 0.03 0.00 14 1 -0.40 -0.05 -0.02 -0.04 -0.01 0.00 -0.00 0.00 -0.00 15 1 -0.37 -0.09 0.13 -0.04 -0.01 0.01 -0.00 0.00 0.01 16 1 0.25 -0.22 -0.08 -0.14 0.05 0.03 0.04 0.01 -0.01 17 1 -0.08 -0.05 -0.00 -0.06 -0.03 -0.00 0.20 0.08 0.01 18 6 0.00 0.00 -0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.02 19 6 -0.00 0.00 0.00 0.00 -0.01 0.03 0.03 -0.02 -0.04 20 8 0.00 -0.00 -0.00 0.02 0.02 -0.03 -0.01 0.02 0.01 21 6 -0.00 0.00 0.00 -0.03 0.01 0.05 -0.01 -0.01 -0.00 22 1 -0.00 0.00 -0.00 0.15 -0.14 0.13 0.20 -0.17 0.21 23 1 0.00 0.00 0.00 -0.19 0.31 -0.24 -0.15 0.15 -0.20 24 1 0.00 0.00 -0.00 -0.21 -0.22 -0.05 -0.20 -0.19 -0.02 25 1 -0.01 -0.01 0.00 0.10 0.12 0.06 0.28 0.39 0.03 26 1 -0.01 0.00 -0.01 -0.05 -0.02 -0.07 0.27 -0.22 0.34 27 1 0.01 0.00 0.01 0.08 -0.02 0.13 -0.23 0.14 -0.29 28 1 0.00 0.01 -0.00 -0.30 -0.35 -0.13 -0.07 -0.08 0.02 29 1 0.01 0.01 0.01 0.30 0.30 0.15 0.00 -0.02 -0.04 46 47 48 A A A Frequencies -- 1294.3737 1299.5154 1334.4270 Red. masses -- 1.5753 2.6702 1.2210 Frc consts -- 1.5550 2.6568 1.2810 IR Inten -- 72.4529 200.9299 16.7159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.00 0.01 -0.03 0.00 0.02 0.03 2 7 0.00 -0.05 0.02 0.00 -0.07 0.02 0.01 -0.01 -0.01 3 6 -0.00 -0.07 -0.01 -0.03 0.04 0.00 -0.01 0.00 0.00 4 6 0.06 0.01 -0.01 -0.07 0.04 0.02 -0.00 -0.00 0.00 5 6 -0.05 0.04 0.02 0.09 -0.05 -0.03 0.00 0.00 0.00 6 6 -0.10 -0.03 0.01 0.23 0.01 -0.04 -0.00 0.00 0.00 7 6 0.00 0.02 0.00 0.04 -0.02 -0.01 0.00 -0.00 -0.00 8 6 0.00 0.05 0.01 -0.05 -0.05 -0.00 0.00 -0.00 -0.00 9 1 0.06 0.01 0.01 -0.31 0.13 0.08 0.01 -0.01 0.00 10 1 0.03 0.04 0.00 -0.03 -0.06 -0.01 -0.01 -0.01 -0.00 11 8 0.06 0.01 -0.01 -0.18 -0.01 0.03 -0.00 -0.00 -0.00 12 6 -0.03 -0.02 -0.00 0.09 0.05 -0.01 -0.00 0.00 0.00 13 1 0.00 0.03 0.00 0.07 0.02 -0.01 0.00 0.00 0.00 14 1 0.06 0.01 -0.01 -0.21 -0.02 0.03 0.00 0.00 -0.00 15 1 0.06 0.01 -0.00 -0.21 -0.03 0.04 0.00 0.00 0.00 16 1 0.00 -0.00 -0.01 -0.13 0.12 0.05 0.01 -0.00 -0.00 17 1 0.22 0.06 0.00 -0.23 -0.01 0.04 0.03 0.01 0.00 18 6 -0.01 0.02 0.03 0.02 0.03 0.02 0.00 0.01 0.04 19 6 0.01 0.01 -0.04 0.01 0.01 -0.04 -0.05 0.02 -0.02 20 8 -0.01 -0.05 0.02 -0.01 -0.03 0.02 0.08 -0.01 -0.01 21 6 -0.00 0.05 0.03 0.00 0.02 0.01 -0.05 -0.02 0.00 22 1 -0.21 0.19 -0.22 -0.13 0.12 -0.14 0.29 -0.31 0.25 23 1 0.10 -0.03 0.16 0.08 -0.05 0.12 -0.23 0.25 -0.30 24 1 0.23 0.24 0.09 0.15 0.16 0.05 0.37 0.37 0.02 25 1 -0.10 -0.10 -0.09 -0.04 -0.03 -0.08 -0.27 -0.34 -0.09 26 1 0.09 -0.02 0.14 0.13 -0.08 0.19 -0.04 0.07 -0.02 27 1 -0.24 0.14 -0.31 -0.31 0.21 -0.36 -0.11 0.06 -0.13 28 1 -0.14 -0.13 -0.13 -0.03 -0.07 -0.03 -0.06 -0.07 0.02 29 1 0.39 0.37 0.18 0.18 0.19 0.10 -0.09 -0.09 -0.05 49 50 51 A A A Frequencies -- 1348.7651 1351.0362 1376.2998 Red. masses -- 4.1199 1.4883 1.2587 Frc consts -- 4.4158 1.6005 1.4048 IR Inten -- 38.8983 7.1179 1.2931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.01 0.01 -0.00 -0.05 -0.06 -0.03 2 7 -0.01 -0.12 0.04 0.00 0.02 -0.00 0.01 0.00 -0.00 3 6 0.06 0.31 0.03 -0.01 -0.02 -0.00 -0.01 -0.02 0.00 4 6 -0.09 -0.11 -0.00 -0.07 -0.04 0.00 0.00 -0.00 -0.00 5 6 0.09 -0.11 -0.04 -0.01 -0.01 -0.00 -0.01 0.01 0.00 6 6 -0.06 0.18 0.05 0.01 0.16 0.03 0.00 0.01 0.00 7 6 -0.19 -0.09 0.01 0.01 -0.01 -0.00 0.03 0.00 -0.00 8 6 0.11 -0.09 -0.03 0.05 -0.05 -0.02 -0.01 -0.00 0.00 9 1 0.33 -0.27 -0.13 -0.40 0.29 0.13 -0.08 0.06 0.03 10 1 0.25 0.08 -0.02 -0.38 -0.17 0.03 -0.10 -0.05 0.01 11 8 0.09 -0.01 -0.02 0.02 -0.03 -0.01 -0.00 -0.01 -0.00 12 6 -0.06 -0.00 0.01 -0.03 0.01 0.01 -0.00 0.00 0.00 13 1 -0.11 -0.13 -0.01 -0.05 -0.04 0.00 0.00 0.01 0.00 14 1 0.14 0.02 -0.00 0.08 -0.00 0.01 0.01 0.00 0.00 15 1 0.13 0.02 -0.04 0.08 0.01 -0.03 0.01 0.00 -0.00 16 1 -0.22 0.11 0.07 0.37 -0.30 -0.12 0.09 -0.07 -0.03 17 1 -0.15 -0.14 -0.01 0.44 0.15 -0.03 0.10 0.03 0.00 18 6 0.03 0.02 0.00 -0.01 0.00 -0.01 0.03 -0.03 0.06 19 6 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.02 0.04 0.03 20 8 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.03 -0.01 21 6 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.02 0.02 -0.05 22 1 0.03 -0.01 0.08 -0.05 0.04 -0.08 0.23 -0.13 0.32 23 1 0.05 0.01 0.05 -0.01 -0.00 -0.01 0.14 -0.11 0.16 24 1 -0.05 -0.05 -0.06 0.06 0.06 0.05 -0.24 -0.26 -0.18 25 1 -0.01 0.01 -0.02 0.03 0.03 0.00 -0.15 -0.14 -0.06 26 1 -0.03 -0.04 -0.03 0.08 -0.04 0.10 -0.24 0.09 -0.27 27 1 -0.20 0.15 -0.22 0.02 -0.01 0.03 -0.16 0.04 -0.28 28 1 -0.07 -0.08 -0.01 -0.02 -0.07 0.00 0.26 0.21 0.17 29 1 0.25 0.25 0.08 -0.05 -0.03 0.01 0.19 0.20 0.19 52 53 54 A A A Frequencies -- 1404.1049 1414.6682 1426.2166 Red. masses -- 1.2521 1.2814 2.1567 Frc consts -- 1.4544 1.5110 2.5847 IR Inten -- 18.9254 12.0303 27.5119 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.02 -0.06 -0.06 -0.05 -0.11 -0.03 -0.02 2 7 -0.01 0.01 0.00 -0.04 0.01 0.02 0.20 -0.01 -0.01 3 6 0.01 -0.00 -0.00 0.03 0.00 -0.00 -0.09 0.02 0.02 4 6 0.00 0.00 0.00 0.02 0.01 -0.00 -0.06 -0.01 0.01 5 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.03 0.02 -0.00 6 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.04 -0.00 -0.01 7 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.03 -0.01 8 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.03 0.03 0.01 9 1 -0.01 0.01 -0.00 -0.03 0.03 0.01 0.11 -0.08 -0.02 10 1 0.01 0.01 0.00 -0.03 0.01 0.01 0.12 0.01 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 13 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.00 14 1 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.03 -0.01 0.01 15 1 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.00 16 1 -0.02 0.01 0.01 -0.07 0.03 0.02 0.11 -0.03 -0.02 17 1 -0.01 -0.00 -0.00 -0.09 -0.03 0.00 0.09 0.05 -0.02 18 6 -0.06 0.01 -0.05 -0.04 0.02 -0.07 -0.11 0.01 -0.04 19 6 0.06 0.02 0.03 -0.01 -0.04 -0.02 0.04 0.03 0.05 20 8 0.00 0.02 -0.01 0.01 -0.00 0.01 0.00 -0.01 -0.02 21 6 -0.06 0.01 -0.05 0.01 0.02 -0.03 0.04 -0.00 0.06 22 1 0.14 -0.13 0.19 0.14 -0.04 0.20 -0.07 0.07 -0.10 23 1 0.30 -0.15 0.34 -0.04 0.00 -0.05 -0.22 0.13 -0.24 24 1 -0.11 -0.15 -0.04 0.18 0.18 0.16 -0.09 -0.12 -0.06 25 1 -0.34 -0.28 -0.21 0.05 0.04 0.02 -0.25 -0.20 -0.13 26 1 0.33 -0.09 0.38 0.33 -0.05 0.34 -0.01 0.11 -0.01 27 1 0.05 -0.04 0.11 0.10 0.01 0.30 0.34 -0.29 0.30 28 1 -0.23 -0.19 -0.16 0.44 0.30 0.30 -0.09 -0.11 0.02 29 1 -0.06 -0.07 0.00 0.13 0.19 0.23 0.37 0.32 0.02 55 56 57 A A A Frequencies -- 1439.5466 1471.0814 1500.1314 Red. masses -- 1.3427 3.0446 1.1600 Frc consts -- 1.6394 3.8820 1.5380 IR Inten -- 18.3910 2.8173 31.0310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.02 -0.00 0.01 0.01 -0.00 0.01 -0.02 2 7 0.07 -0.01 -0.01 -0.00 -0.06 0.01 0.01 0.01 -0.00 3 6 -0.03 0.00 0.00 0.01 0.14 0.02 -0.02 0.00 0.00 4 6 -0.02 -0.01 0.00 0.18 -0.04 -0.04 -0.00 0.02 0.01 5 6 0.00 0.01 0.00 -0.17 -0.00 0.03 0.03 -0.02 -0.01 6 6 0.02 0.00 -0.00 0.03 0.12 0.02 0.00 -0.01 -0.00 7 6 0.01 -0.01 -0.00 0.20 -0.03 -0.04 0.02 0.02 -0.00 8 6 -0.02 0.01 0.01 -0.18 -0.01 0.03 0.01 -0.02 -0.00 9 1 0.02 -0.02 -0.01 0.16 -0.29 -0.09 -0.07 0.04 0.01 10 1 0.03 -0.00 -0.01 -0.35 -0.27 0.01 -0.06 -0.02 0.01 11 8 -0.01 -0.00 0.00 -0.02 -0.04 -0.00 -0.03 -0.01 0.00 12 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.06 -0.06 0.00 13 1 -0.00 -0.01 -0.00 0.04 0.14 0.02 0.20 0.46 0.05 14 1 -0.01 -0.01 0.00 0.14 -0.01 0.00 0.34 0.22 -0.13 15 1 -0.01 -0.00 -0.00 0.13 -0.00 -0.06 0.39 0.17 0.08 16 1 0.05 -0.03 -0.01 0.20 -0.30 -0.10 -0.12 0.09 0.04 17 1 0.02 0.01 -0.01 -0.39 -0.27 0.00 -0.10 -0.01 0.00 18 6 0.00 0.02 -0.01 -0.01 0.01 -0.02 -0.00 0.04 0.01 19 6 -0.08 -0.05 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 20 8 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.07 0.02 -0.07 0.00 -0.01 0.00 -0.00 0.00 -0.00 22 1 0.15 -0.09 0.30 -0.04 0.04 0.01 -0.00 0.01 -0.00 23 1 0.32 -0.06 0.34 -0.00 0.06 -0.03 0.01 0.00 0.01 24 1 0.17 0.24 0.19 0.01 -0.00 -0.01 0.03 0.01 -0.02 25 1 0.34 0.21 0.25 -0.02 0.01 -0.02 -0.02 0.01 -0.02 26 1 -0.17 0.05 -0.19 0.08 0.02 0.06 -0.15 -0.32 0.04 27 1 0.18 -0.09 0.16 -0.03 0.06 0.06 0.22 -0.22 -0.18 28 1 -0.22 -0.16 -0.14 -0.06 0.07 -0.07 0.04 -0.14 0.09 29 1 0.17 0.11 0.05 0.11 0.03 -0.12 -0.09 0.01 0.13 58 59 60 A A A Frequencies -- 1502.8823 1513.1428 1516.3636 Red. masses -- 1.1278 1.0868 1.1081 Frc consts -- 1.5009 1.4661 1.5012 IR Inten -- 6.5261 0.3375 7.5912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.02 -0.00 -0.00 0.01 -0.01 -0.04 0.06 2 7 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 4 6 -0.02 0.01 0.01 0.01 0.00 -0.00 0.00 0.01 0.00 5 6 0.03 -0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.00 6 6 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 8 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 9 1 -0.05 0.04 0.03 -0.00 -0.00 0.01 -0.08 0.06 0.05 10 1 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 11 8 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.13 0.30 0.03 -0.01 -0.02 -0.00 -0.01 -0.01 -0.01 14 1 0.22 0.14 -0.09 -0.02 -0.01 0.01 -0.01 0.01 -0.00 15 1 0.25 0.11 0.05 -0.02 -0.01 -0.00 -0.00 0.01 0.01 16 1 -0.06 0.06 0.02 -0.00 -0.00 -0.00 -0.03 0.02 0.01 17 1 0.03 0.03 0.01 -0.03 -0.01 -0.00 -0.03 -0.00 -0.00 18 6 0.00 -0.06 -0.02 -0.00 0.02 0.00 -0.00 0.03 0.00 19 6 -0.00 0.00 -0.01 0.00 0.02 -0.05 -0.00 -0.02 0.02 20 8 0.00 0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 21 6 -0.00 0.00 0.01 0.01 0.04 0.03 -0.00 0.01 0.00 22 1 0.02 -0.03 -0.03 0.23 -0.28 -0.29 0.07 -0.07 -0.02 23 1 -0.02 -0.03 0.00 -0.24 -0.39 -0.00 -0.06 -0.07 -0.00 24 1 -0.07 -0.02 0.06 -0.29 0.01 0.42 0.15 0.02 -0.17 25 1 0.05 -0.05 0.06 0.17 -0.40 0.28 -0.09 0.18 -0.13 26 1 0.21 0.50 -0.08 -0.03 -0.13 0.04 -0.08 -0.23 0.06 27 1 -0.30 0.30 0.30 0.06 -0.06 -0.09 0.14 -0.14 -0.12 28 1 -0.08 0.17 -0.15 -0.02 0.05 -0.04 -0.13 0.51 -0.30 29 1 0.15 -0.01 -0.20 0.05 0.01 -0.05 0.37 -0.03 -0.46 61 62 63 A A A Frequencies -- 1519.7713 1525.6088 1536.1982 Red. masses -- 1.0485 1.1079 1.0669 Frc consts -- 1.4268 1.5193 1.4834 IR Inten -- 4.8819 1.8687 63.1598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 2 7 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.01 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.00 8 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 9 1 -0.00 0.00 0.00 -0.04 0.03 0.02 -0.04 0.02 0.01 10 1 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.06 -0.02 0.01 11 8 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 12 6 -0.01 0.01 -0.06 0.00 -0.00 -0.00 0.03 -0.05 -0.01 13 1 0.13 -0.14 0.70 -0.00 -0.01 0.00 -0.12 -0.31 -0.05 14 1 0.48 -0.06 -0.03 -0.01 0.01 -0.00 -0.25 0.57 -0.24 15 1 -0.45 0.05 0.18 -0.01 0.01 0.01 -0.09 0.41 0.50 16 1 -0.01 0.01 -0.03 -0.01 0.01 0.00 -0.01 -0.00 0.00 17 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 -0.02 0.00 18 6 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 0.02 0.04 -0.04 -0.00 0.00 0.00 20 8 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.01 -0.07 -0.02 -0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 -0.27 0.31 0.32 -0.00 -0.00 -0.01 23 1 -0.00 -0.00 0.00 0.22 0.47 -0.07 -0.00 -0.00 0.00 24 1 0.00 -0.00 -0.00 -0.25 -0.00 0.32 -0.00 -0.00 -0.01 25 1 -0.00 0.00 -0.00 0.10 -0.36 0.19 -0.00 0.00 0.00 26 1 -0.00 -0.00 0.00 -0.01 -0.11 0.06 0.00 0.02 -0.01 27 1 0.00 -0.00 -0.00 0.04 -0.05 -0.10 -0.01 0.01 0.01 28 1 -0.00 0.00 -0.00 -0.01 0.18 -0.07 -0.01 -0.02 0.00 29 1 0.00 -0.00 -0.00 0.08 -0.04 -0.17 -0.00 0.00 0.01 64 65 66 A A A Frequencies -- 1566.8044 1625.2586 1679.8833 Red. masses -- 2.3621 6.5937 5.8350 Frc consts -- 3.4165 10.2618 9.7018 IR Inten -- 304.1643 1.1465 0.8933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.00 2 7 -0.06 0.00 0.01 -0.00 0.05 -0.01 -0.04 -0.00 0.00 3 6 0.16 -0.02 -0.03 -0.03 -0.33 -0.05 0.20 0.01 -0.03 4 6 -0.10 -0.07 0.00 0.11 0.18 0.02 -0.29 -0.05 0.04 5 6 -0.07 0.09 0.03 0.08 -0.25 -0.07 0.26 -0.09 -0.06 6 6 0.16 -0.01 -0.03 0.04 0.39 0.07 -0.22 -0.01 0.04 7 6 -0.08 -0.08 -0.00 -0.10 -0.21 -0.02 0.31 0.06 -0.04 8 6 -0.08 0.10 0.03 -0.10 0.22 0.06 -0.26 0.08 0.06 9 1 0.38 -0.24 -0.11 0.37 -0.11 -0.09 0.19 -0.25 -0.07 10 1 0.34 0.08 -0.04 0.24 -0.09 -0.05 -0.34 -0.20 0.02 11 8 -0.04 -0.01 0.01 0.02 -0.04 -0.01 0.03 0.00 -0.01 12 6 -0.02 -0.03 -0.00 -0.02 0.01 0.00 0.02 0.01 -0.00 13 1 0.04 0.11 0.02 -0.06 -0.07 -0.01 -0.02 -0.07 -0.01 14 1 0.09 0.22 -0.11 0.00 0.02 -0.00 -0.07 -0.07 0.04 15 1 0.14 0.17 0.15 0.01 0.02 0.00 -0.09 -0.05 -0.04 16 1 0.35 -0.21 -0.10 -0.37 0.07 0.09 -0.23 0.27 0.09 17 1 0.40 0.10 -0.04 -0.31 0.04 0.05 0.31 0.18 -0.02 18 6 0.01 0.02 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 19 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 20 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.02 -0.01 0.02 -0.00 0.00 0.02 0.01 -0.00 0.02 23 1 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 24 1 0.01 0.02 0.03 0.00 -0.00 -0.00 0.01 0.02 0.02 25 1 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 26 1 -0.00 -0.11 0.07 -0.02 0.03 -0.02 0.00 -0.05 0.04 27 1 0.01 -0.01 -0.08 0.02 -0.02 0.03 0.02 -0.01 -0.03 28 1 0.04 0.10 0.01 0.03 0.02 0.00 0.01 0.05 -0.00 29 1 -0.00 -0.02 -0.01 -0.04 -0.03 0.03 0.02 -0.00 -0.02 67 68 69 A A A Frequencies -- 2988.7801 2997.3151 3016.4353 Red. masses -- 1.0698 1.0700 1.0353 Frc consts -- 5.6305 5.6637 5.5503 IR Inten -- 29.8333 45.1504 68.5762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 2 7 -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 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.05 -0.01 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.25 -0.12 -0.07 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.25 0.62 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.16 0.48 -0.46 16 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.04 -0.01 -0.06 0.02 -0.00 -0.03 -0.00 0.00 0.00 20 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.01 0.01 0.02 0.03 -0.03 -0.05 -0.00 0.00 0.00 22 1 -0.07 -0.06 0.02 0.14 0.13 -0.05 -0.00 -0.00 0.00 23 1 0.25 -0.13 -0.28 -0.55 0.30 0.60 0.00 -0.00 -0.00 24 1 0.12 -0.15 0.06 0.05 -0.07 0.03 -0.00 -0.00 -0.00 25 1 -0.57 0.25 0.62 -0.27 0.11 0.29 0.00 -0.00 -0.00 26 1 0.07 -0.04 -0.07 0.03 -0.02 -0.03 0.01 -0.00 -0.01 27 1 0.00 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 28 1 -0.05 0.02 0.05 0.11 -0.05 -0.11 0.01 -0.00 -0.01 29 1 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 3030.9751 3040.3635 3071.6536 Red. masses -- 1.0699 1.0703 1.1063 Frc consts -- 5.7913 5.8290 6.1501 IR Inten -- 38.0430 76.5735 50.1509 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.06 0.01 -0.00 -0.01 0.00 -0.00 -0.00 2 7 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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 -0.09 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 14 1 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.28 0.65 15 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.17 -0.50 0.45 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 18 6 -0.01 0.01 0.01 0.04 -0.04 -0.05 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 20 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 0.09 0.09 -0.03 0.03 0.03 -0.01 0.00 0.00 -0.00 23 1 -0.09 0.05 0.10 -0.02 0.01 0.02 -0.00 0.00 0.00 24 1 -0.01 0.02 -0.01 0.07 -0.10 0.04 0.00 -0.00 0.00 25 1 0.01 -0.01 -0.01 -0.06 0.03 0.06 -0.00 0.00 0.00 26 1 0.15 -0.07 -0.15 -0.61 0.31 0.62 -0.00 0.00 0.00 27 1 -0.04 -0.04 0.01 0.16 0.17 -0.06 0.00 0.00 -0.00 28 1 -0.62 0.27 0.62 -0.15 0.06 0.15 -0.00 0.00 0.00 29 1 0.13 -0.20 0.08 0.03 -0.05 0.02 -0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 3100.3701 3102.1104 3121.5636 Red. masses -- 1.0945 1.0965 1.0941 Frc consts -- 6.1988 6.2168 6.2812 IR Inten -- 52.9273 66.7809 19.1894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.05 -0.07 0.02 2 7 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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.05 -0.01 10 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.05 -0.06 0.01 -0.03 0.03 -0.01 -0.00 0.00 -0.00 20 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.03 -0.02 0.01 -0.06 -0.04 0.02 -0.00 -0.01 -0.00 22 1 0.33 0.32 -0.08 0.59 0.58 -0.15 0.04 0.04 -0.01 23 1 0.06 -0.04 -0.08 0.11 -0.07 -0.13 -0.02 0.01 0.03 24 1 -0.49 0.63 -0.30 0.27 -0.34 0.16 0.01 -0.01 0.01 25 1 -0.11 0.05 0.14 0.06 -0.02 -0.07 -0.00 0.00 0.00 26 1 -0.06 0.03 0.06 0.04 -0.02 -0.04 0.00 -0.00 -0.00 27 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 28 1 0.03 -0.01 -0.03 0.06 -0.03 -0.07 -0.15 0.06 0.16 29 1 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.50 0.75 -0.36 76 77 78 A A A Frequencies -- 3139.6510 3151.2810 3195.3683 Red. masses -- 1.0940 1.0988 1.0875 Frc consts -- 6.3539 6.4291 6.5421 IR Inten -- 18.1706 31.3025 19.4547 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 7 -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 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.02 -0.07 -0.02 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.04 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.10 0.03 11 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.07 0.05 0.02 -0.00 0.00 0.00 13 1 0.01 -0.00 -0.00 0.84 -0.40 -0.24 0.01 -0.01 -0.00 14 1 -0.00 -0.00 -0.00 -0.02 -0.06 -0.17 -0.00 -0.00 -0.01 15 1 0.00 -0.00 0.00 0.04 -0.12 0.13 0.00 -0.01 0.01 16 1 0.01 0.01 0.00 0.02 0.02 0.00 -0.20 -0.26 -0.02 17 1 0.02 -0.08 -0.03 0.00 -0.01 -0.00 -0.29 0.84 0.26 18 6 -0.06 -0.05 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 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 -0.00 0.00 0.00 24 1 -0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.02 -0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 0.14 -0.09 -0.16 -0.00 0.00 0.00 0.01 -0.00 -0.01 27 1 0.63 0.70 -0.20 -0.01 -0.01 0.00 0.05 0.06 -0.02 28 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 29 1 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3202.7444 3219.7280 3221.4190 Red. masses -- 1.0875 1.0926 1.0922 Frc consts -- 6.5723 6.6734 6.6779 IR Inten -- 9.8701 25.6217 2.2678 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 7 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 6 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.01 5 6 -0.00 -0.00 -0.00 -0.02 -0.03 -0.00 -0.04 -0.06 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.02 -0.07 -0.02 0.02 -0.04 -0.01 -0.01 0.02 0.01 8 6 0.03 0.04 0.00 -0.04 -0.05 -0.00 0.02 0.03 0.00 9 1 -0.33 -0.42 -0.04 0.45 0.57 0.05 -0.25 -0.32 -0.03 10 1 -0.28 0.75 0.21 -0.17 0.44 0.12 0.08 -0.21 -0.06 11 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.02 15 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 16 1 0.01 0.01 0.00 0.28 0.35 0.03 0.51 0.65 0.05 17 1 0.04 -0.11 -0.03 -0.05 0.13 0.04 -0.10 0.27 0.08 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 28 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 1 0.02 -0.03 0.01 -0.02 0.04 -0.02 0.01 -0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 193.11028 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 907.174608 5582.397929 5969.946736 X 0.999958 0.008845 -0.002493 Y -0.008874 0.999890 -0.011850 Z 0.002388 0.011872 0.999927 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09548 0.01552 0.01451 Rotational constants (GHZ): 1.98941 0.32329 0.30230 Zero-point vibrational energy 654562.2 (Joules/Mol) 156.44413 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.77 86.26 110.55 175.00 229.99 (Kelvin) 312.01 356.19 405.47 440.74 485.83 528.17 612.44 622.87 657.14 670.87 716.87 764.57 796.26 867.72 940.06 974.13 1035.25 1164.37 1180.63 1201.62 1231.29 1237.71 1302.00 1334.80 1349.09 1358.96 1468.65 1474.93 1525.11 1562.93 1582.92 1643.65 1652.41 1662.06 1706.50 1718.92 1751.47 1753.54 1797.28 1804.96 1862.32 1869.71 1919.94 1940.57 1943.84 1980.19 2020.19 2035.39 2052.01 2071.19 2116.56 2158.35 2162.31 2177.08 2181.71 2186.61 2195.01 2210.25 2254.28 2338.38 2416.98 4300.19 4312.47 4339.98 4360.90 4374.40 4419.42 4460.74 4463.24 4491.23 4517.26 4533.99 4597.42 4608.03 4632.47 4634.90 Zero-point correction= 0.249310 (Hartree/Particle) Thermal correction to Energy= 0.261689 Thermal correction to Enthalpy= 0.262634 Thermal correction to Gibbs Free Energy= 0.210058 Sum of electronic and zero-point Energies= -633.112131 Sum of electronic and thermal Energies= -633.099751 Sum of electronic and thermal Enthalpies= -633.098807 Sum of electronic and thermal Free Energies= -633.151383 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.213 48.664 110.654 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.680 Rotational 0.889 2.981 31.781 Vibrational 162.435 42.702 37.193 Vibration 1 0.594 1.981 5.251 Vibration 2 0.597 1.973 4.459 Vibration 3 0.599 1.965 3.970 Vibration 4 0.609 1.931 3.074 Vibration 5 0.622 1.892 2.552 Vibration 6 0.646 1.815 1.985 Vibration 7 0.661 1.767 1.748 Vibration 8 0.681 1.707 1.523 Vibration 9 0.697 1.662 1.382 Vibration 10 0.718 1.600 1.223 Vibration 11 0.740 1.540 1.092 Vibration 12 0.787 1.414 0.873 Vibration 13 0.794 1.399 0.849 Vibration 14 0.815 1.346 0.776 Vibration 15 0.824 1.325 0.748 Vibration 16 0.854 1.254 0.663 Vibration 17 0.886 1.181 0.584 Vibration 18 0.909 1.132 0.537 Vibration 19 0.961 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.239834D-96 -96.620090 -222.475978 Total V=0 0.113307D+19 18.054257 41.571464 Vib (Bot) 0.115521-110 -110.937338 -255.442661 Vib (Bot) 1 0.515271D+01 0.712036 1.639523 Vib (Bot) 2 0.344420D+01 0.537088 1.236691 Vib (Bot) 3 0.268163D+01 0.428400 0.986426 Vib (Bot) 4 0.167954D+01 0.225190 0.518519 Vib (Bot) 5 0.126476D+01 0.102008 0.234883 Vib (Bot) 6 0.913333D+00 -0.039371 -0.090655 Vib (Bot) 7 0.789270D+00 -0.102774 -0.236646 Vib (Bot) 8 0.681574D+00 -0.166487 -0.383350 Vib (Bot) 9 0.618590D+00 -0.208597 -0.480312 Vib (Bot) 10 0.550709D+00 -0.259078 -0.596548 Vib (Bot) 11 0.496921D+00 -0.303713 -0.699324 Vib (Bot) 12 0.410706D+00 -0.386469 -0.889878 Vib (Bot) 13 0.401562D+00 -0.396248 -0.912394 Vib (Bot) 14 0.373406D+00 -0.427819 -0.985090 Vib (Bot) 15 0.362877D+00 -0.440240 -1.013691 Vib (Bot) 16 0.330374D+00 -0.480994 -1.107529 Vib (Bot) 17 0.300560D+00 -0.522068 -1.202106 Vib (Bot) 18 0.282632D+00 -0.548779 -1.263609 Vib (Bot) 19 0.246801D+00 -0.607652 -1.399171 Vib (V=0) 0.545769D+04 3.737009 8.604781 Vib (V=0) 1 0.567691D+01 0.754112 1.736408 Vib (V=0) 2 0.398030D+01 0.599916 1.381357 Vib (V=0) 3 0.322785D+01 0.508913 1.171816 Vib (V=0) 4 0.225238D+01 0.352642 0.811989 Vib (V=0) 5 0.186001D+01 0.269515 0.620580 Vib (V=0) 6 0.154124D+01 0.187870 0.432586 Vib (V=0) 7 0.143432D+01 0.156645 0.360689 Vib (V=0) 8 0.134531D+01 0.128821 0.296622 Vib (V=0) 9 0.129540D+01 0.112402 0.258816 Vib (V=0) 10 0.124383D+01 0.094760 0.218194 Vib (V=0) 11 0.120493D+01 0.080963 0.186424 Vib (V=0) 12 0.114705D+01 0.059584 0.137197 Vib (V=0) 13 0.114129D+01 0.057396 0.132158 Vib (V=0) 14 0.112404D+01 0.050784 0.116934 Vib (V=0) 15 0.111780D+01 0.048365 0.111365 Vib (V=0) 16 0.109929D+01 0.041112 0.094663 Vib (V=0) 17 0.108338D+01 0.034782 0.080089 Vib (V=0) 18 0.107435D+01 0.031147 0.071718 Vib (V=0) 19 0.105759D+01 0.024319 0.055996 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.105478D+09 8.023162 18.474013 Rotational 0.196828D+07 6.294087 14.492670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000800 -0.000014125 -0.000002624 2 7 -0.000019904 0.000020322 -0.000001206 3 6 0.000001714 -0.000012983 0.000010835 4 6 -0.000016498 0.000010586 -0.000008409 5 6 -0.000001433 0.000004937 0.000018070 6 6 -0.000002039 0.000003655 -0.000017392 7 6 0.000012992 -0.000012074 0.000005696 8 6 0.000012636 0.000012633 -0.000009131 9 1 0.000001282 -0.000005878 0.000004695 10 1 -0.000001555 -0.000002871 -0.000002574 11 8 0.000014085 -0.000007971 -0.000002871 12 6 0.000001899 0.000003936 0.000017097 13 1 0.000001139 0.000008035 -0.000003407 14 1 -0.000002110 -0.000000608 0.000000598 15 1 -0.000001140 -0.000001752 -0.000007398 16 1 0.000006059 -0.000010347 0.000001845 17 1 -0.000001232 -0.000000628 -0.000001476 18 6 0.000015748 0.000002208 -0.000006137 19 6 0.000000287 0.000002022 -0.000013551 20 8 -0.000001243 -0.000001004 0.000009306 21 6 -0.000007376 0.000006087 0.000005715 22 1 0.000002532 0.000000681 -0.000004596 23 1 -0.000003809 -0.000001416 -0.000003455 24 1 0.000001811 -0.000003874 0.000004140 25 1 0.000000661 0.000000615 0.000003749 26 1 -0.000006263 0.000001225 0.000003157 27 1 -0.000004784 -0.000001167 -0.000000120 28 1 0.000002035 -0.000001715 -0.000001261 29 1 -0.000006295 0.000001469 0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020322 RMS 0.000007625 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024137 RMS 0.000005709 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 --- 0.00272 0.00349 0.00464 0.00760 0.00961 Eigenvalues --- 0.01346 0.01641 0.01700 0.01820 0.01849 Eigenvalues --- 0.02119 0.02318 0.02533 0.02627 0.02686 Eigenvalues --- 0.02717 0.02937 0.03825 0.04544 0.04580 Eigenvalues --- 0.04860 0.05296 0.05987 0.07057 0.07996 Eigenvalues --- 0.08032 0.09040 0.09094 0.09162 0.09454 Eigenvalues --- 0.10307 0.10534 0.10724 0.11196 0.11766 Eigenvalues --- 0.12013 0.12505 0.13022 0.13543 0.16213 Eigenvalues --- 0.17879 0.18754 0.18890 0.18929 0.19268 Eigenvalues --- 0.19978 0.20917 0.22018 0.23519 0.24500 Eigenvalues --- 0.26341 0.26796 0.28235 0.28926 0.30797 Eigenvalues --- 0.31406 0.31623 0.32663 0.32692 0.32881 Eigenvalues --- 0.33135 0.33570 0.33810 0.34507 0.34586 Eigenvalues --- 0.34786 0.34957 0.35342 0.35647 0.36326 Eigenvalues --- 0.36584 0.36773 0.37168 0.38953 0.39113 Eigenvalues --- 0.42158 0.44031 0.47076 0.47297 0.50237 Eigenvalues --- 0.53502 Angle between quadratic step and forces= 70.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052177 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76182 0.00000 0.00000 0.00005 0.00005 2.76187 R2 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R3 2.07758 -0.00000 0.00000 -0.00001 -0.00001 2.07757 R4 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 R5 2.67242 0.00002 0.00000 0.00012 0.00012 2.67254 R6 2.77333 -0.00000 0.00000 0.00003 0.00003 2.77336 R7 2.65687 0.00000 0.00000 -0.00001 -0.00001 2.65686 R8 2.66364 0.00002 0.00000 0.00002 0.00002 2.66366 R9 2.63578 0.00002 0.00000 0.00003 0.00003 2.63581 R10 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R11 2.64365 0.00001 0.00000 0.00004 0.00004 2.64369 R12 2.04927 -0.00000 0.00000 -0.00001 -0.00001 2.04926 R13 2.64187 0.00000 0.00000 -0.00001 -0.00001 2.64186 R14 2.59106 0.00001 0.00000 0.00003 0.00003 2.59110 R15 2.62885 0.00001 0.00000 0.00002 0.00002 2.62887 R16 2.05203 -0.00000 0.00000 -0.00000 -0.00000 2.05203 R17 2.04926 -0.00000 0.00000 -0.00001 -0.00001 2.04925 R18 2.67505 0.00001 0.00000 0.00005 0.00005 2.67510 R19 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R20 2.07668 0.00000 0.00000 -0.00001 -0.00001 2.07667 R21 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07682 R22 2.89740 0.00000 0.00000 -0.00001 -0.00001 2.89739 R23 2.07650 0.00001 0.00000 0.00001 0.00001 2.07651 R24 2.06332 -0.00000 0.00000 0.00000 0.00000 2.06333 R25 2.69016 -0.00001 0.00000 -0.00003 -0.00003 2.69013 R26 2.06956 0.00000 0.00000 0.00000 0.00000 2.06957 R27 2.08497 0.00000 0.00000 0.00001 0.00001 2.08498 R28 2.69198 -0.00000 0.00000 -0.00001 -0.00001 2.69198 R29 2.06942 0.00000 0.00000 0.00001 0.00001 2.06943 R30 2.08363 -0.00000 0.00000 -0.00001 -0.00001 2.08362 A1 1.95864 0.00000 0.00000 0.00015 0.00015 1.95879 A2 1.87645 -0.00000 0.00000 -0.00005 -0.00005 1.87640 A3 1.91944 -0.00000 0.00000 -0.00003 -0.00003 1.91941 A4 1.88328 -0.00000 0.00000 -0.00004 -0.00004 1.88325 A5 1.94948 0.00000 0.00000 -0.00001 -0.00001 1.94947 A6 1.87264 -0.00000 0.00000 -0.00003 -0.00003 1.87260 A7 2.10212 0.00002 0.00000 -0.00008 -0.00008 2.10204 A8 1.92805 -0.00001 0.00000 -0.00009 -0.00009 1.92796 A9 2.08265 -0.00001 0.00000 -0.00022 -0.00022 2.08243 A10 2.09099 -0.00002 0.00000 -0.00010 -0.00010 2.09089 A11 2.15064 0.00002 0.00000 0.00008 0.00008 2.15072 A12 2.04041 -0.00000 0.00000 0.00001 0.00001 2.04042 A13 2.12889 -0.00000 0.00000 -0.00001 -0.00001 2.12888 A14 2.08703 -0.00000 0.00000 -0.00002 -0.00002 2.08701 A15 2.06685 0.00000 0.00000 0.00004 0.00004 2.06689 A16 2.09725 -0.00000 0.00000 -0.00001 -0.00001 2.09724 A17 2.07310 0.00001 0.00000 0.00006 0.00006 2.07315 A18 2.11261 -0.00001 0.00000 -0.00004 -0.00004 2.11256 A19 2.07150 0.00000 0.00000 0.00003 0.00003 2.07153 A20 2.18330 -0.00001 0.00000 -0.00004 -0.00004 2.18326 A21 2.02838 0.00001 0.00000 0.00002 0.00002 2.02839 A22 2.10951 -0.00000 0.00000 -0.00003 -0.00003 2.10949 A23 2.07001 0.00000 0.00000 0.00004 0.00004 2.07005 A24 2.10351 -0.00000 0.00000 -0.00001 -0.00001 2.10350 A25 2.11852 0.00000 0.00000 0.00001 0.00001 2.11853 A26 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A27 2.06129 -0.00000 0.00000 -0.00001 -0.00001 2.06128 A28 2.05729 -0.00002 0.00000 -0.00005 -0.00005 2.05724 A29 1.85095 0.00000 0.00000 -0.00001 -0.00001 1.85094 A30 1.95035 0.00000 0.00000 -0.00001 -0.00001 1.95034 A31 1.95022 -0.00001 0.00000 -0.00006 -0.00006 1.95017 A32 1.90500 -0.00000 0.00000 -0.00001 -0.00001 1.90499 A33 1.90504 0.00001 0.00000 0.00007 0.00007 1.90511 A34 1.90103 0.00000 0.00000 0.00001 0.00001 1.90104 A35 1.93984 0.00000 0.00000 0.00002 0.00002 1.93986 A36 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A37 1.92285 -0.00000 0.00000 0.00002 0.00002 1.92287 A38 1.90158 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A39 1.92089 -0.00000 0.00000 0.00000 0.00000 1.92089 A40 1.88305 -0.00000 0.00000 -0.00005 -0.00005 1.88300 A41 1.94052 -0.00000 0.00000 -0.00003 -0.00003 1.94049 A42 1.93761 0.00000 0.00000 0.00003 0.00003 1.93765 A43 1.91318 -0.00000 0.00000 -0.00003 -0.00003 1.91315 A44 1.85433 -0.00000 0.00000 0.00004 0.00004 1.85437 A45 1.92204 0.00000 0.00000 0.00003 0.00003 1.92207 A46 1.89501 -0.00000 0.00000 -0.00004 -0.00004 1.89497 A47 1.94448 -0.00000 0.00000 -0.00005 -0.00005 1.94443 A48 1.92608 0.00000 0.00000 0.00005 0.00005 1.92613 A49 1.93903 -0.00000 0.00000 -0.00006 -0.00006 1.93897 A50 1.92999 0.00000 0.00000 0.00007 0.00007 1.93005 A51 1.85447 0.00000 0.00000 0.00004 0.00004 1.85451 A52 1.91840 -0.00000 0.00000 -0.00004 -0.00004 1.91836 A53 1.89421 -0.00000 0.00000 -0.00006 -0.00006 1.89416 D1 1.61869 -0.00000 0.00000 -0.00047 -0.00047 1.61822 D2 -0.92368 0.00000 0.00000 0.00022 0.00022 -0.92345 D3 -2.59630 -0.00001 0.00000 -0.00046 -0.00046 -2.59676 D4 1.14452 0.00000 0.00000 0.00023 0.00023 1.14475 D5 -0.56279 -0.00001 0.00000 -0.00054 -0.00054 -0.56333 D6 -3.10515 0.00000 0.00000 0.00015 0.00015 -3.10501 D7 0.97020 -0.00000 0.00000 -0.00022 -0.00022 0.96998 D8 3.02252 0.00000 0.00000 -0.00018 -0.00018 3.02234 D9 -1.15615 -0.00000 0.00000 -0.00024 -0.00024 -1.15640 D10 -1.09396 -0.00000 0.00000 -0.00022 -0.00022 -1.09418 D11 0.95836 0.00000 0.00000 -0.00018 -0.00018 0.95818 D12 3.06287 -0.00000 0.00000 -0.00025 -0.00025 3.06262 D13 3.13504 -0.00000 0.00000 -0.00015 -0.00015 3.13489 D14 -1.09582 0.00000 0.00000 -0.00011 -0.00011 -1.09593 D15 1.00869 0.00000 0.00000 -0.00018 -0.00018 1.00851 D16 2.92324 0.00000 0.00000 0.00005 0.00005 2.92329 D17 -0.16520 0.00000 0.00000 0.00009 0.00009 -0.16510 D18 -0.86947 -0.00000 0.00000 -0.00065 -0.00065 -0.87012 D19 2.32529 -0.00000 0.00000 -0.00061 -0.00061 2.32468 D20 0.91688 -0.00000 0.00000 -0.00001 -0.00001 0.91687 D21 -1.17407 -0.00000 0.00000 -0.00002 -0.00002 -1.17410 D22 3.05083 -0.00000 0.00000 0.00002 0.00002 3.05085 D23 -1.63306 -0.00000 0.00000 0.00061 0.00061 -1.63245 D24 2.55917 -0.00000 0.00000 0.00060 0.00060 2.55977 D25 0.50089 -0.00000 0.00000 0.00065 0.00065 0.50153 D26 -3.10799 -0.00000 0.00000 0.00002 0.00002 -3.10797 D27 0.00236 0.00000 0.00000 0.00016 0.00016 0.00252 D28 -0.01626 -0.00000 0.00000 -0.00002 -0.00002 -0.01628 D29 3.09409 0.00000 0.00000 0.00012 0.00012 3.09421 D30 3.08557 0.00000 0.00000 -0.00004 -0.00004 3.08553 D31 -0.06987 -0.00000 0.00000 -0.00020 -0.00020 -0.07007 D32 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D33 3.12345 -0.00000 0.00000 -0.00016 -0.00016 3.12329 D34 0.02196 0.00000 0.00000 0.00016 0.00016 0.02212 D35 3.14052 0.00000 0.00000 0.00031 0.00031 3.14083 D36 -3.08873 0.00000 0.00000 0.00002 0.00002 -3.08871 D37 0.02982 0.00000 0.00000 0.00018 0.00018 0.03000 D38 -0.00657 -0.00000 0.00000 -0.00027 -0.00027 -0.00684 D39 3.13432 -0.00001 0.00000 -0.00024 -0.00024 3.13408 D40 -3.12459 -0.00001 0.00000 -0.00044 -0.00044 -3.12503 D41 0.01629 -0.00001 0.00000 -0.00040 -0.00040 0.01589 D42 -0.01367 0.00000 0.00000 0.00026 0.00026 -0.01341 D43 -3.13634 0.00000 0.00000 0.00015 0.00015 -3.13619 D44 3.12857 0.00001 0.00000 0.00023 0.00023 3.12880 D45 0.00590 0.00000 0.00000 0.00012 0.00012 0.00602 D46 -0.00420 0.00000 0.00000 -0.00076 -0.00076 -0.00496 D47 3.13670 -0.00000 0.00000 -0.00073 -0.00073 3.13597 D48 0.01934 -0.00000 0.00000 -0.00013 -0.00013 0.01921 D49 -3.10872 0.00000 0.00000 0.00003 0.00003 -3.10870 D50 -3.14154 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D51 0.01358 0.00000 0.00000 0.00014 0.00014 0.01372 D52 3.13625 0.00001 0.00000 0.00129 0.00129 3.13754 D53 -1.07292 0.00001 0.00000 0.00127 0.00127 -1.07165 D54 1.06226 0.00000 0.00000 0.00124 0.00124 1.06350 D55 -0.97393 -0.00001 0.00000 -0.00025 -0.00025 -0.97418 D56 -3.03436 -0.00000 0.00000 -0.00031 -0.00031 -3.03466 D57 1.15531 -0.00000 0.00000 -0.00026 -0.00026 1.15506 D58 1.11276 -0.00000 0.00000 -0.00024 -0.00024 1.11252 D59 -0.94767 0.00000 0.00000 -0.00029 -0.00029 -0.94796 D60 -3.04118 0.00000 0.00000 -0.00024 -0.00024 -3.04143 D61 -3.10901 -0.00001 0.00000 -0.00030 -0.00030 -3.10931 D62 1.11375 -0.00000 0.00000 -0.00035 -0.00035 1.11339 D63 -0.97977 -0.00000 0.00000 -0.00030 -0.00030 -0.98007 D64 1.02631 0.00000 0.00000 0.00015 0.00015 1.02645 D65 3.13643 0.00000 0.00000 0.00020 0.00020 3.13662 D66 -1.09778 0.00000 0.00000 0.00019 0.00019 -1.09759 D67 -1.01426 0.00000 0.00000 0.00009 0.00009 -1.01417 D68 -3.11803 0.00000 0.00000 0.00012 0.00012 -3.11792 D69 1.11892 0.00000 0.00000 0.00018 0.00018 1.11911 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002667 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-3.870296D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 -DE/DX = 0.0 ! ! R2 R(1,21) 1.5329 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4142 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4676 -DE/DX = 0.0 ! ! R7 R(3,4) 1.406 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4096 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3948 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0859 -DE/DX = 0.0 ! ! R11 R(5,6) 1.399 -DE/DX = 0.0 ! ! R12 R(5,16) 1.0844 -DE/DX = 0.0 ! ! R13 R(6,7) 1.398 -DE/DX = 0.0 ! ! R14 R(6,11) 1.3711 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3911 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0844 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4156 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R21 R(12,15) 1.099 -DE/DX = 0.0 ! ! R22 R(18,19) 1.5332 -DE/DX = 0.0 ! ! R23 R(18,26) 1.0988 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0919 -DE/DX = 0.0 ! ! R25 R(19,20) 1.4236 -DE/DX = 0.0 ! ! R26 R(19,24) 1.0952 -DE/DX = 0.0 ! ! R27 R(19,25) 1.1033 -DE/DX = 0.0 ! ! R28 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0951 -DE/DX = 0.0 ! ! R30 R(21,23) 1.1026 -DE/DX = 0.0 ! ! A1 A(2,1,21) 112.2304 -DE/DX = 0.0 ! ! A2 A(2,1,28) 107.51 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.9739 -DE/DX = 0.0 ! ! A4 A(21,1,28) 107.902 -DE/DX = 0.0 ! ! A5 A(21,1,29) 111.6966 -DE/DX = 0.0 ! ! A6 A(28,1,29) 107.2923 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4379 -DE/DX = 0.0 ! ! A8 A(1,2,18) 110.4639 -DE/DX = 0.0 ! ! A9 A(3,2,18) 119.3143 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.7992 -DE/DX = 0.0 ! ! A11 A(2,3,8) 123.2274 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.9074 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.976 -DE/DX = 0.0 ! ! A14 A(3,4,17) 119.5767 -DE/DX = 0.0 ! ! A15 A(5,4,17) 118.4241 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1628 -DE/DX = 0.0 ! ! A17 A(4,5,16) 118.7829 -DE/DX = 0.0 ! ! A18 A(6,5,16) 121.041 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.69 -DE/DX = 0.0 ! ! A20 A(5,6,11) 125.0916 -DE/DX = 0.0 ! ! A21 A(7,6,11) 116.2184 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.8646 -DE/DX = 0.0 ! ! A23 A(6,7,10) 118.605 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.5215 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.3827 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.5099 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.1027 -DE/DX = 0.0 ! ! A28 A(6,11,12) 117.8714 -DE/DX = 0.0 ! ! A29 A(11,12,13) 106.0513 -DE/DX = 0.0 ! ! A30 A(11,12,14) 111.7462 -DE/DX = 0.0 ! ! A31 A(11,12,15) 111.7363 -DE/DX = 0.0 ! ! A32 A(13,12,14) 109.1479 -DE/DX = 0.0 ! ! A33 A(13,12,15) 109.1547 -DE/DX = 0.0 ! ! A34 A(14,12,15) 108.9215 -DE/DX = 0.0 ! ! A35 A(2,18,19) 111.146 -DE/DX = 0.0 ! ! A36 A(2,18,26) 108.5419 -DE/DX = 0.0 ! ! A37 A(2,18,27) 110.1724 -DE/DX = 0.0 ! ! A38 A(19,18,26) 108.9522 -DE/DX = 0.0 ! ! A39 A(19,18,27) 110.059 -DE/DX = 0.0 ! ! A40 A(26,18,27) 107.8879 -DE/DX = 0.0 ! ! A41 A(18,19,20) 111.1819 -DE/DX = 0.0 ! ! A42 A(18,19,24) 111.019 -DE/DX = 0.0 ! ! A43 A(18,19,25) 109.6153 -DE/DX = 0.0 ! ! A44 A(20,19,24) 106.2476 -DE/DX = 0.0 ! ! A45 A(20,19,25) 110.1267 -DE/DX = 0.0 ! ! A46 A(24,19,25) 108.5739 -DE/DX = 0.0 ! ! A47 A(19,20,21) 111.4077 -DE/DX = 0.0 ! ! A48 A(1,21,20) 110.359 -DE/DX = 0.0 ! ! A49 A(1,21,22) 111.0945 -DE/DX = 0.0 ! ! A50 A(1,21,23) 110.584 -DE/DX = 0.0 ! ! A51 A(20,21,22) 106.2556 -DE/DX = 0.0 ! ! A52 A(20,21,23) 109.9138 -DE/DX = 0.0 ! ! A53 A(22,21,23) 108.5271 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) 92.7173 -DE/DX = 0.0 ! ! D2 D(21,1,2,18) -52.91 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -148.7832 -DE/DX = 0.0 ! ! D4 D(28,1,2,18) 65.5895 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -32.2764 -DE/DX = 0.0 ! ! D6 D(29,1,2,18) -177.9037 -DE/DX = 0.0 ! ! D7 D(2,1,21,20) 55.5758 -DE/DX = 0.0 ! ! D8 D(2,1,21,22) 173.1676 -DE/DX = 0.0 ! ! D9 D(2,1,21,23) -66.2567 -DE/DX = 0.0 ! ! D10 D(28,1,21,20) -62.6921 -DE/DX = 0.0 ! ! D11 D(28,1,21,22) 54.8997 -DE/DX = 0.0 ! ! D12 D(28,1,21,23) 175.4754 -DE/DX = 0.0 ! ! D13 D(29,1,21,20) 179.6161 -DE/DX = 0.0 ! ! D14 D(29,1,21,22) -62.7921 -DE/DX = 0.0 ! ! D15 D(29,1,21,23) 57.7836 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 167.4919 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -9.4598 -DE/DX = 0.0 ! ! D18 D(18,2,3,4) -49.854 -DE/DX = 0.0 ! ! D19 D(18,2,3,8) 133.1943 -DE/DX = 0.0 ! ! D20 D(1,2,18,19) 52.5327 -DE/DX = 0.0 ! ! D21 D(1,2,18,26) -67.2707 -DE/DX = 0.0 ! ! D22 D(1,2,18,27) 174.8009 -DE/DX = 0.0 ! ! D23 D(3,2,18,19) -93.5324 -DE/DX = 0.0 ! ! D24 D(3,2,18,26) 146.6641 -DE/DX = 0.0 ! ! D25 D(3,2,18,27) 28.7357 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -178.0735 -DE/DX = 0.0 ! ! D27 D(2,3,4,17) 0.1443 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -0.9328 -DE/DX = 0.0 ! ! D29 D(8,3,4,17) 177.285 -DE/DX = 0.0 ! ! D30 D(2,3,8,7) 176.7878 -DE/DX = 0.0 ! ! D31 D(2,3,8,9) -4.015 -DE/DX = 0.0 ! ! D32 D(4,3,8,7) -0.2459 -DE/DX = 0.0 ! ! D33 D(4,3,8,9) 178.9513 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 1.2673 -DE/DX = 0.0 ! ! D35 D(3,4,5,16) 179.9562 -DE/DX = 0.0 ! ! D36 D(17,4,5,6) -176.9703 -DE/DX = 0.0 ! ! D37 D(17,4,5,16) 1.7187 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -0.392 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 179.5693 -DE/DX = 0.0 ! ! D40 D(16,5,6,7) -179.0509 -DE/DX = 0.0 ! ! D41 D(16,5,6,11) 0.9104 -DE/DX = 0.0 ! ! D42 D(5,6,7,8) -0.7683 -DE/DX = 0.0 ! ! D43 D(5,6,7,10) -179.6903 -DE/DX = 0.0 ! ! D44 D(11,6,7,8) 179.267 -DE/DX = 0.0 ! ! D45 D(11,6,7,10) 0.3451 -DE/DX = 0.0 ! ! D46 D(5,6,11,12) -0.2841 -DE/DX = 0.0 ! ! D47 D(7,6,11,12) 179.678 -DE/DX = 0.0 ! ! D48 D(6,7,8,3) 1.1007 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) -178.1152 -DE/DX = 0.0 ! ! D50 D(10,7,8,3) -179.998 -DE/DX = 0.0 ! ! D51 D(10,7,8,9) 0.7861 -DE/DX = 0.0 ! ! D52 D(6,11,12,13) 179.7677 -DE/DX = 0.0 ! ! D53 D(6,11,12,14) -61.4012 -DE/DX = 0.0 ! ! D54 D(6,11,12,15) 60.9338 -DE/DX = 0.0 ! ! D55 D(2,18,19,20) -55.8166 -DE/DX = 0.0 ! ! D56 D(2,18,19,24) -173.8735 -DE/DX = 0.0 ! ! D57 D(2,18,19,25) 66.1799 -DE/DX = 0.0 ! ! D58 D(26,18,19,20) 63.7426 -DE/DX = 0.0 ! ! D59 D(26,18,19,24) -54.3143 -DE/DX = 0.0 ! ! D60 D(26,18,19,25) -174.2609 -DE/DX = 0.0 ! ! D61 D(27,18,19,20) -178.1505 -DE/DX = 0.0 ! ! D62 D(27,18,19,24) 63.7926 -DE/DX = 0.0 ! ! D63 D(27,18,19,25) -56.154 -DE/DX = 0.0 ! ! D64 D(18,19,20,21) 58.8115 -DE/DX = 0.0 ! ! D65 D(24,19,20,21) 179.7153 -DE/DX = 0.0 ! ! D66 D(25,19,20,21) -62.8874 -DE/DX = 0.0 ! ! D67 D(19,20,21,1) -58.1077 -DE/DX = 0.0 ! ! D68 D(19,20,21,22) -178.6434 -DE/DX = 0.0 ! ! D69 D(19,20,21,23) 64.1201 -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 0.551877D+00 0.140273D+01 0.467901D+01 x -0.424383D-01 -0.107868D+00 -0.359807D+00 y 0.120966D+00 0.307464D+00 0.102559D+01 z 0.536782D+00 0.136436D+01 0.455102D+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 0.129253D+03 0.191534D+02 0.213110D+02 aniso 0.947142D+02 0.140352D+02 0.156163D+02 xx 0.158764D+03 0.235263D+02 0.261766D+02 yx 0.962552D+01 0.142635D+01 0.158703D+01 yy 0.799781D+02 0.118515D+02 0.131866D+02 zx 0.299629D+02 0.444004D+01 0.494021D+01 zy 0.124523D+02 0.184523D+01 0.205310D+01 zz 0.149018D+03 0.220822D+02 0.245698D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 -0.00000000 7 0.21237916 -0.60536322 2.68627922 6 2.61359309 -0.88246799 3.82610751 6 2.81671155 -0.96720873 6.47384543 6 5.14721467 -1.16323306 7.68944597 6 7.38066456 -1.23214499 6.27670881 6 7.21905434 -1.11614156 3.64234428 6 4.88632325 -0.96643539 2.43951346 1 4.85663261 -0.93983373 0.39064537 1 8.95376325 -1.17927449 2.54797485 8 9.76721849 -1.40583756 7.27058827 6 10.00851508 -1.51582055 9.93245707 1 12.03096496 -1.65710504 10.31667181 1 9.25970431 0.19316820 10.84416942 1 9.04691814 -3.17774638 10.72399832 1 5.19010131 -1.21882211 9.73750918 1 1.12388990 -0.82305091 7.62472477 6 -1.86466887 -2.26599618 3.47338153 6 -2.05095285 -4.59233745 1.75629870 8 -2.31266240 -3.87763722 -0.82394739 6 -0.23513103 -2.37428235 -1.64282264 1 -0.61957163 -1.88026387 -3.61529215 1 1.52187391 -3.49196735 -1.57046203 1 -3.72249218 -5.72253211 2.21640509 1 -0.35644553 -5.78184398 2.00287861 1 -3.64255066 -1.19926429 3.35902974 1 -1.60252257 -2.85276696 5.43406643 1 -1.72816474 1.12516930 -0.25257368 1 1.59182623 1.17943789 -0.58566542 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.551877D+00 0.140273D+01 0.467901D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.551877D+00 0.140273D+01 0.467901D+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 0.129253D+03 0.191534D+02 0.213110D+02 aniso 0.947142D+02 0.140352D+02 0.156163D+02 xx 0.163475D+03 0.242245D+02 0.269534D+02 yx 0.325385D+01 0.482170D+00 0.536487D+00 yy 0.780233D+02 0.115619D+02 0.128643D+02 zx 0.304128D+02 0.450672D+01 0.501440D+01 zy -0.350237D+01 -0.518997D+00 -0.577462D+00 zz 0.146262D+03 0.216737D+02 0.241153D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C11H15N1O2\HILL\20-Oct-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\4-(4-methoxyphenyl)morpholine rerun check\\0,1\C,0.,0.,0.\N,0.,0.,1 .461493725\C,1.2192229477,0.,2.1780199193\C,1.2182594682,0.2642793753, 3.5589123805\C,2.3974592635,0.3146094322,4.3021568055\C,3.6329837265,0 .1252659507,3.6738955077\C,3.6554437373,-0.1211339806,2.2979492848\C,2 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There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 1 hours 4 minutes 21.9 seconds. Elapsed time: 0 days 0 hours 5 minutes 22.7 seconds. File lengths (MBytes): RWF= 199 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Oct 20 13:55:12 2020.