Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198902/Gau-508439.inp" -scrdir="/scratch/webmo-1704971/198902/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 508440. 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 21-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ C7H14O 1-methyl-1-cyclohexanol conformer 1 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 O 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 C 5 B10 6 A9 1 D8 0 H 11 B11 5 A10 6 D9 0 H 11 B12 5 A11 6 D10 0 H 11 B13 5 A12 6 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 2 A15 1 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 H 2 B19 1 A18 6 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.53249 B2 1.53254 B3 1.53237 B4 1.54075 B5 1.53259 B6 1.09351 B7 1.09563 B8 1.44388 B9 0.96435 B10 1.52908 B11 1.09481 B12 1.09187 B13 1.09269 B14 1.09621 B15 1.09671 B16 1.09411 B17 1.09405 B18 1.09762 B19 1.09396 B20 1.09352 B21 1.09406 A1 111.09561 A2 111.34751 A3 112.97066 A4 111.50374 A5 110.51534 A6 109.57572 A7 105.3053 A8 108.47954 A9 110.89261 A10 110.76463 A11 110.25047 A12 111.28064 A13 109.55543 A14 110.46611 A15 109.21832 A16 110.4157 A17 109.41447 A18 110.24914 A19 109.44626 A20 110.29798 D1 54.97735 D2 -54.7006 D3 -54.92351 D4 176.29535 D5 -65.95356 D6 65.97008 D7 179.23249 D8 -175.93986 D9 -178.2715 D10 -58.55355 D11 61.98695 D12 66.18935 D13 -177.10951 D14 -65.74368 D15 177.04396 D16 65.8666 D17 -177.33206 D18 65.83682 D19 -176.83875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 estimate D2E/DX2 ! ! R2 R(1,6) 1.5326 estimate D2E/DX2 ! ! R3 R(1,21) 1.0935 estimate D2E/DX2 ! ! R4 R(1,22) 1.0941 estimate D2E/DX2 ! ! R5 R(2,3) 1.5325 estimate D2E/DX2 ! ! R6 R(2,19) 1.0976 estimate D2E/DX2 ! ! R7 R(2,20) 1.094 estimate D2E/DX2 ! ! R8 R(3,4) 1.5324 estimate D2E/DX2 ! ! R9 R(3,17) 1.0941 estimate D2E/DX2 ! ! R10 R(3,18) 1.0941 estimate D2E/DX2 ! ! R11 R(4,5) 1.5407 estimate D2E/DX2 ! ! R12 R(4,15) 1.0962 estimate D2E/DX2 ! ! R13 R(4,16) 1.0967 estimate D2E/DX2 ! ! R14 R(5,6) 1.5356 estimate D2E/DX2 ! ! R15 R(5,9) 1.4439 estimate D2E/DX2 ! ! R16 R(5,11) 1.5291 estimate D2E/DX2 ! ! R17 R(6,7) 1.0935 estimate D2E/DX2 ! ! R18 R(6,8) 1.0956 estimate D2E/DX2 ! ! R19 R(9,10) 0.9643 estimate D2E/DX2 ! ! R20 R(11,12) 1.0948 estimate D2E/DX2 ! ! R21 R(11,13) 1.0919 estimate D2E/DX2 ! ! R22 R(11,14) 1.0927 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.5037 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.4463 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.298 estimate D2E/DX2 ! ! A4 A(6,1,21) 109.0665 estimate D2E/DX2 ! ! A5 A(6,1,22) 109.5215 estimate D2E/DX2 ! ! A6 A(21,1,22) 106.8862 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.0956 estimate D2E/DX2 ! ! A8 A(1,2,19) 109.4145 estimate D2E/DX2 ! ! A9 A(1,2,20) 110.2491 estimate D2E/DX2 ! ! A10 A(3,2,19) 109.3169 estimate D2E/DX2 ! ! A11 A(3,2,20) 110.1549 estimate D2E/DX2 ! ! A12 A(19,2,20) 106.4951 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.3475 estimate D2E/DX2 ! ! A14 A(2,3,17) 109.2183 estimate D2E/DX2 ! ! A15 A(2,3,18) 110.4157 estimate D2E/DX2 ! ! A16 A(4,3,17) 109.2364 estimate D2E/DX2 ! ! A17 A(4,3,18) 109.66 estimate D2E/DX2 ! ! A18 A(17,3,18) 106.8495 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.9707 estimate D2E/DX2 ! ! A20 A(3,4,15) 109.5554 estimate D2E/DX2 ! ! A21 A(3,4,16) 110.4661 estimate D2E/DX2 ! ! A22 A(5,4,15) 108.3481 estimate D2E/DX2 ! ! A23 A(5,4,16) 109.0174 estimate D2E/DX2 ! ! A24 A(15,4,16) 106.2397 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.2412 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.9884 estimate D2E/DX2 ! ! A27 A(4,5,11) 110.9798 estimate D2E/DX2 ! ! A28 A(6,5,9) 105.3053 estimate D2E/DX2 ! ! A29 A(6,5,11) 110.8926 estimate D2E/DX2 ! ! A30 A(9,5,11) 109.2788 estimate D2E/DX2 ! ! A31 A(1,6,5) 112.9934 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.5153 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.5757 estimate D2E/DX2 ! ! A34 A(5,6,7) 108.4364 estimate D2E/DX2 ! ! A35 A(5,6,8) 108.0507 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.0659 estimate D2E/DX2 ! ! A37 A(5,9,10) 108.4795 estimate D2E/DX2 ! ! A38 A(5,11,12) 110.7646 estimate D2E/DX2 ! ! A39 A(5,11,13) 110.2505 estimate D2E/DX2 ! ! A40 A(5,11,14) 111.2806 estimate D2E/DX2 ! ! A41 A(12,11,13) 108.1899 estimate D2E/DX2 ! ! A42 A(12,11,14) 107.6718 estimate D2E/DX2 ! ! A43 A(13,11,14) 108.5789 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.9235 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 65.8666 estimate D2E/DX2 ! ! D3 D(6,1,2,20) -177.3321 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 65.8368 estimate D2E/DX2 ! ! D5 D(21,1,2,19) -173.3731 estimate D2E/DX2 ! ! D6 D(21,1,2,20) -56.5717 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -176.8387 estimate D2E/DX2 ! ! D8 D(22,1,2,19) -56.0486 estimate D2E/DX2 ! ! D9 D(22,1,2,20) 60.7527 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.5871 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 176.2954 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -65.9536 estimate D2E/DX2 ! ! D13 D(21,1,6,5) -66.3951 estimate D2E/DX2 ! ! D14 D(21,1,6,7) 55.3131 estimate D2E/DX2 ! ! D15 D(21,1,6,8) 173.0642 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 176.95 estimate D2E/DX2 ! ! D17 D(22,1,6,7) -61.3417 estimate D2E/DX2 ! ! D18 D(22,1,6,8) 56.4093 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 54.9773 estimate D2E/DX2 ! ! D20 D(1,2,3,17) -65.7437 estimate D2E/DX2 ! ! D21 D(1,2,3,18) 177.044 estimate D2E/DX2 ! ! D22 D(19,2,3,4) -65.8703 estimate D2E/DX2 ! ! D23 D(19,2,3,17) 173.4087 estimate D2E/DX2 ! ! D24 D(19,2,3,18) 56.1964 estimate D2E/DX2 ! ! D25 D(20,2,3,4) 177.4405 estimate D2E/DX2 ! ! D26 D(20,2,3,17) 56.7195 estimate D2E/DX2 ! ! D27 D(20,2,3,18) -60.4929 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -54.7006 estimate D2E/DX2 ! ! D29 D(2,3,4,15) 66.1894 estimate D2E/DX2 ! ! D30 D(2,3,4,16) -177.1095 estimate D2E/DX2 ! ! D31 D(17,3,4,5) 66.0098 estimate D2E/DX2 ! ! D32 D(17,3,4,15) -173.1002 estimate D2E/DX2 ! ! D33 D(17,3,4,16) -56.3991 estimate D2E/DX2 ! ! D34 D(18,3,4,5) -177.2035 estimate D2E/DX2 ! ! D35 D(18,3,4,15) -56.3135 estimate D2E/DX2 ! ! D36 D(18,3,4,16) 60.3876 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 52.7564 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -62.9333 estimate D2E/DX2 ! ! D39 D(3,4,5,11) 176.0189 estimate D2E/DX2 ! ! D40 D(15,4,5,6) -68.8173 estimate D2E/DX2 ! ! D41 D(15,4,5,9) 175.493 estimate D2E/DX2 ! ! D42 D(15,4,5,11) 54.4452 estimate D2E/DX2 ! ! D43 D(16,4,5,6) 175.9717 estimate D2E/DX2 ! ! D44 D(16,4,5,9) 60.2819 estimate D2E/DX2 ! ! D45 D(16,4,5,11) -60.7658 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -52.6265 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -175.4983 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 68.7797 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 65.9701 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -56.9017 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -172.6237 estimate D2E/DX2 ! ! D52 D(11,5,6,1) -175.9399 estimate D2E/DX2 ! ! D53 D(11,5,6,7) 61.1884 estimate D2E/DX2 ! ! D54 D(11,5,6,8) -54.5336 estimate D2E/DX2 ! ! D55 D(4,5,9,10) -62.0016 estimate D2E/DX2 ! ! D56 D(6,5,9,10) 179.2325 estimate D2E/DX2 ! ! D57 D(11,5,9,10) 60.0614 estimate D2E/DX2 ! ! D58 D(4,5,11,12) 58.8413 estimate D2E/DX2 ! ! D59 D(4,5,11,13) 178.5592 estimate D2E/DX2 ! ! D60 D(4,5,11,14) -60.9003 estimate D2E/DX2 ! ! D61 D(6,5,11,12) -178.2715 estimate D2E/DX2 ! ! D62 D(6,5,11,13) -58.5536 estimate D2E/DX2 ! ! D63 D(6,5,11,14) 61.987 estimate D2E/DX2 ! ! D64 D(9,5,11,12) -62.6236 estimate D2E/DX2 ! ! D65 D(9,5,11,13) 57.0944 estimate D2E/DX2 ! ! D66 D(9,5,11,14) 177.6349 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= 132 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.532494 3 6 0 1.429834 0.000000 2.084095 4 6 0 2.245077 1.168794 1.520674 5 6 0 2.255551 1.207349 -0.019555 6 6 0 0.819430 1.166949 -0.561791 7 1 0 0.863197 1.114125 -1.653143 8 1 0 0.332809 2.114397 -0.304993 9 8 0 2.892488 0.020072 -0.538672 10 1 0 3.807226 0.005726 -0.233694 11 6 0 2.997064 2.442834 -0.531240 12 1 0 4.029888 2.453674 -0.168237 13 1 0 3.019411 2.445042 -1.622875 14 1 0 2.516212 3.363161 -0.191005 15 1 0 1.830703 2.115344 1.886740 16 1 0 3.278919 1.125632 1.884115 17 1 0 1.918607 -0.941927 1.817734 18 1 0 1.417343 0.052876 3.176799 19 1 0 -0.529919 0.889297 1.897343 20 1 0 -0.550076 -0.866495 1.911117 21 1 0 0.422085 -0.940798 -0.364059 22 1 0 -1.024556 0.056587 -0.379531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532494 0.000000 3 C 2.527425 1.532543 0.000000 4 C 2.952779 2.531125 1.532365 0.000000 5 C 2.558434 2.992333 2.562195 1.540747 0.000000 6 C 1.532594 2.533626 2.955516 2.523715 1.535609 7 H 2.172387 3.483485 3.940723 3.462037 2.148477 8 H 2.162049 2.820956 3.373704 2.807846 2.145029 9 O 2.942288 3.557614 3.003109 2.445324 1.443883 10 H 3.814396 4.196954 3.320266 2.621229 1.974196 11 C 3.902825 4.382787 3.906868 2.529627 1.529079 12 H 4.721103 5.015276 4.225375 2.772884 2.173408 13 H 4.210558 5.005140 4.716631 3.479986 2.164717 14 H 4.204600 4.540113 4.203231 2.796177 2.178271 15 H 3.374306 2.819866 2.162018 1.096206 2.153813 16 H 3.945662 3.484537 2.173972 1.096714 2.162850 17 H 2.805786 2.156303 1.094108 2.156379 2.847551 18 H 3.479039 2.171496 1.094054 2.161751 3.500297 19 H 2.161383 1.097624 2.160176 2.814357 3.396248 20 H 2.169278 1.093962 2.168128 3.479616 3.987464 21 H 1.093525 2.158743 2.809647 3.365398 2.845140 22 H 1.094057 2.169967 3.478029 3.941864 3.494702 6 7 8 9 10 6 C 0.000000 7 H 1.093506 0.000000 8 H 1.095629 1.760500 0.000000 9 O 2.369268 2.560668 3.315533 0.000000 10 H 3.222268 3.451187 4.064868 0.964346 0.000000 11 C 2.524065 2.752730 2.693940 2.425029 2.585419 12 H 3.481032 3.745299 3.715132 2.711700 2.458925 13 H 2.756690 2.534071 3.010643 2.659339 2.915603 14 H 2.799983 3.150948 2.517868 3.382115 3.597348 15 H 2.813793 3.803851 2.654691 3.376414 3.585160 16 H 3.468898 4.283462 3.801239 2.691002 2.453246 17 H 3.364176 4.169919 4.044977 2.725166 2.945043 18 H 3.946608 4.976110 4.189148 3.997731 4.164760 19 H 2.818719 3.820638 2.663730 4.289824 4.912519 20 H 3.482199 4.315570 3.817898 4.317258 4.934274 21 H 2.153968 2.465569 3.057070 2.656436 3.517397 22 H 2.160187 2.510794 2.466288 3.920445 4.834250 11 12 13 14 15 11 C 0.000000 12 H 1.094812 0.000000 13 H 1.091866 1.771188 0.000000 14 H 1.092694 1.766040 1.773810 0.000000 15 H 2.704492 3.028831 3.720098 2.518730 0.000000 16 H 2.765574 2.557303 3.755951 3.145534 1.754100 17 H 4.258796 4.464492 4.951880 4.788104 3.059312 18 H 4.685826 4.876319 5.596959 4.848464 2.467568 19 H 4.555338 5.244591 5.235459 4.445236 2.660045 20 H 5.431295 6.026882 6.016362 5.631255 3.815765 21 H 4.255283 4.957523 4.449116 4.789508 4.048494 22 H 4.678741 5.598042 4.858425 4.848301 4.186522 16 17 18 19 20 16 H 0.000000 17 H 2.475814 0.000000 18 H 2.507450 1.757259 0.000000 19 H 3.816187 3.058595 2.475568 0.000000 20 H 4.316307 2.471600 2.513549 1.755961 0.000000 21 H 4.181618 2.645714 3.809935 3.060964 2.475287 22 H 4.978640 3.806207 4.313974 2.474314 2.514812 21 22 21 H 0.000000 22 H 1.757210 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 -1.324351 -1.256658 0.164022 2 6 0 -2.078135 0.004937 -0.270403 3 6 0 -1.313462 1.270545 0.132339 4 6 0 0.118641 1.254156 -0.412598 5 6 0 0.902433 -0.008366 -0.005645 6 6 0 0.109093 -1.269305 -0.378124 7 1 0 0.652102 -2.142209 -0.005385 8 1 0 0.087625 -1.346459 -1.470822 9 8 0 1.046050 -0.058717 1.430195 10 1 0 1.551889 0.711704 1.713993 11 6 0 2.287865 -0.024882 -0.652476 12 1 0 2.862883 0.859998 -0.361006 13 1 0 2.842063 -0.910894 -0.336219 14 1 0 2.216443 -0.029718 -1.742823 15 1 0 0.095339 1.307971 -1.507234 16 1 0 0.668108 2.140680 -0.073568 17 1 0 -1.283065 1.340975 1.223755 18 1 0 -1.834451 2.162312 -0.228600 19 1 0 -2.212197 -0.007080 -1.359743 20 1 0 -3.081266 0.015746 0.165905 21 1 0 -1.293674 -1.304520 1.256068 22 1 0 -1.852695 -2.151333 -0.178571 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0995480 1.7303643 1.4960432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 420.2573099372 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 1.28D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -350.523309493 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0046 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11841 -10.22511 -10.16475 -10.16020 -10.15977 Alpha occ. eigenvalues -- -10.15976 -10.15921 -10.15641 -1.02055 -0.82596 Alpha occ. eigenvalues -- -0.76050 -0.74350 -0.68255 -0.61623 -0.59039 Alpha occ. eigenvalues -- -0.55571 -0.48589 -0.47488 -0.45059 -0.44484 Alpha occ. eigenvalues -- -0.42190 -0.41916 -0.39027 -0.37909 -0.37375 Alpha occ. eigenvalues -- -0.36303 -0.35138 -0.33651 -0.32002 -0.31260 Alpha occ. eigenvalues -- -0.29798 -0.27254 Alpha virt. eigenvalues -- -0.00484 0.01480 0.02013 0.02616 0.03875 Alpha virt. eigenvalues -- 0.04106 0.04640 0.05178 0.05980 0.07013 Alpha virt. eigenvalues -- 0.07904 0.08478 0.08852 0.09484 0.09609 Alpha virt. eigenvalues -- 0.10310 0.11814 0.12604 0.13189 0.14033 Alpha virt. eigenvalues -- 0.14455 0.14731 0.14843 0.16912 0.17515 Alpha virt. eigenvalues -- 0.17568 0.18164 0.18758 0.18921 0.19768 Alpha virt. eigenvalues -- 0.19918 0.20263 0.20944 0.22413 0.22673 Alpha virt. eigenvalues -- 0.23246 0.24188 0.24261 0.26431 0.26555 Alpha virt. eigenvalues -- 0.27040 0.27471 0.28179 0.28921 0.29257 Alpha virt. eigenvalues -- 0.29568 0.30556 0.31918 0.32450 0.33722 Alpha virt. eigenvalues -- 0.34361 0.34850 0.37487 0.38905 0.41353 Alpha virt. eigenvalues -- 0.42104 0.43589 0.44338 0.45828 0.47243 Alpha virt. eigenvalues -- 0.47612 0.51785 0.53166 0.53734 0.54299 Alpha virt. eigenvalues -- 0.54640 0.55705 0.55793 0.58659 0.59167 Alpha virt. eigenvalues -- 0.59962 0.60916 0.61136 0.62660 0.63510 Alpha virt. eigenvalues -- 0.64613 0.65297 0.66003 0.67440 0.68617 Alpha virt. eigenvalues -- 0.69548 0.70977 0.71758 0.73080 0.73514 Alpha virt. eigenvalues -- 0.74178 0.74463 0.75137 0.75931 0.77881 Alpha virt. eigenvalues -- 0.81836 0.83706 0.86649 0.86859 0.88435 Alpha virt. eigenvalues -- 0.92506 0.93393 0.95033 0.95615 0.97830 Alpha virt. eigenvalues -- 0.99495 1.02109 1.03361 1.05078 1.08983 Alpha virt. eigenvalues -- 1.10489 1.11823 1.14102 1.15993 1.17178 Alpha virt. eigenvalues -- 1.20321 1.20698 1.22989 1.24443 1.26002 Alpha virt. eigenvalues -- 1.26594 1.27662 1.29648 1.31371 1.31921 Alpha virt. eigenvalues -- 1.32332 1.35164 1.37091 1.37629 1.39455 Alpha virt. eigenvalues -- 1.39741 1.40885 1.41322 1.43907 1.45062 Alpha virt. eigenvalues -- 1.46441 1.46948 1.50694 1.54930 1.58034 Alpha virt. eigenvalues -- 1.60420 1.67838 1.72569 1.76450 1.77888 Alpha virt. eigenvalues -- 1.78118 1.79688 1.82984 1.83672 1.87066 Alpha virt. eigenvalues -- 1.88800 1.90654 1.92515 1.93982 1.94472 Alpha virt. eigenvalues -- 2.01780 2.02206 2.08041 2.11173 2.12020 Alpha virt. eigenvalues -- 2.14295 2.16933 2.18332 2.22554 2.23352 Alpha virt. eigenvalues -- 2.24564 2.27760 2.28461 2.30281 2.33576 Alpha virt. eigenvalues -- 2.35294 2.35484 2.35806 2.36826 2.37475 Alpha virt. eigenvalues -- 2.40724 2.41110 2.41958 2.45512 2.47144 Alpha virt. eigenvalues -- 2.50144 2.54050 2.54827 2.58853 2.61082 Alpha virt. eigenvalues -- 2.66011 2.67223 2.69641 2.73498 2.75866 Alpha virt. eigenvalues -- 2.76820 2.79086 2.81425 2.85190 2.87186 Alpha virt. eigenvalues -- 2.87881 2.88194 2.90137 2.91863 2.95086 Alpha virt. eigenvalues -- 2.97443 2.99396 3.01449 3.05704 3.18861 Alpha virt. eigenvalues -- 3.23426 3.27221 3.30950 3.31175 3.32050 Alpha virt. eigenvalues -- 3.34834 3.36157 3.37268 3.42163 3.45769 Alpha virt. eigenvalues -- 3.47280 3.48987 3.50924 3.51670 3.53297 Alpha virt. eigenvalues -- 3.55435 3.57203 3.58465 3.60751 3.62567 Alpha virt. eigenvalues -- 3.63659 3.63734 3.65723 3.69226 3.70637 Alpha virt. eigenvalues -- 3.72960 3.73489 3.74572 3.76133 3.79731 Alpha virt. eigenvalues -- 3.81210 3.84328 3.86590 3.90720 3.94327 Alpha virt. eigenvalues -- 4.02727 4.07186 4.10692 4.15726 4.23620 Alpha virt. eigenvalues -- 4.24617 4.27485 4.27564 4.28579 4.31058 Alpha virt. eigenvalues -- 4.37302 4.40680 4.44637 4.50903 4.54850 Alpha virt. eigenvalues -- 4.57428 4.58998 5.20689 5.48163 5.82614 Alpha virt. eigenvalues -- 6.93493 7.05007 7.11844 7.21637 7.37536 Alpha virt. eigenvalues -- 23.81702 23.91742 23.97076 23.99700 24.02917 Alpha virt. eigenvalues -- 24.03459 24.15165 50.05489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.685196 0.014235 -0.022069 0.193451 -0.017328 -0.022698 2 C 0.014235 5.268551 0.154806 -0.171840 0.105009 -0.019925 3 C -0.022069 0.154806 5.492685 -0.014802 -0.031180 0.164228 4 C 0.193451 -0.171840 -0.014802 5.832877 -0.129443 -0.283954 5 C -0.017328 0.105009 -0.031180 -0.129443 5.652012 0.180681 6 C -0.022698 -0.019925 0.164228 -0.283954 0.180681 5.660522 7 H 0.012366 0.008302 -0.008086 0.025543 -0.024535 0.356021 8 H -0.063002 0.000958 0.007574 -0.012973 -0.033526 0.442569 9 O -0.037087 -0.027050 -0.022270 0.084803 0.153327 -0.082626 10 H 0.012914 0.001436 -0.017986 -0.025626 0.094027 0.006852 11 C -0.207425 0.048043 -0.116984 0.161073 -0.304247 -0.092527 12 H -0.001631 0.000070 0.002674 -0.036989 -0.024489 0.033120 13 H -0.000004 0.000402 -0.003010 0.034885 -0.099798 -0.025923 14 H -0.001174 -0.000501 -0.001972 -0.028797 0.031725 -0.016775 15 H 0.016884 -0.005436 -0.075188 0.464471 -0.048268 -0.006795 16 H -0.010907 0.013299 0.013935 0.345713 0.005989 0.018655 17 H -0.013686 -0.050882 0.460036 -0.066093 -0.003721 0.016450 18 H 0.016263 -0.034034 0.407059 -0.032891 0.002409 -0.007561 19 H -0.077959 0.470053 -0.085303 0.014019 0.011451 -0.001373 20 H -0.031977 0.398652 -0.033735 0.013577 -0.002592 0.011220 21 H 0.463790 -0.040697 -0.016722 0.010856 0.022521 -0.090819 22 H 0.401012 -0.033808 0.017692 -0.002846 -0.006712 -0.025880 7 8 9 10 11 12 1 C 0.012366 -0.063002 -0.037087 0.012914 -0.207425 -0.001631 2 C 0.008302 0.000958 -0.027050 0.001436 0.048043 0.000070 3 C -0.008086 0.007574 -0.022270 -0.017986 -0.116984 0.002674 4 C 0.025543 -0.012973 0.084803 -0.025626 0.161073 -0.036989 5 C -0.024535 -0.033526 0.153327 0.094027 -0.304247 -0.024489 6 C 0.356021 0.442569 -0.082626 0.006852 -0.092527 0.033120 7 H 0.591159 -0.038232 -0.005358 0.000396 -0.020957 -0.000315 8 H -0.038232 0.593633 0.007456 -0.000687 -0.006678 -0.000164 9 O -0.005358 0.007456 8.179752 0.240346 -0.003793 -0.011098 10 H 0.000396 -0.000687 0.240346 0.485066 -0.049768 0.002756 11 C -0.020957 -0.006678 -0.003793 -0.049768 5.789038 0.396526 12 H -0.000315 -0.000164 -0.011098 0.002756 0.396526 0.581415 13 H 0.004250 0.000107 -0.006131 0.000143 0.469593 -0.026838 14 H 0.000303 0.000950 0.007907 -0.000249 0.388197 -0.032670 15 H -0.000047 -0.002467 0.006558 0.000156 -0.007433 0.000306 16 H -0.000406 -0.000103 -0.013879 0.003098 -0.042322 0.004221 17 H -0.000032 -0.000399 -0.001907 0.001295 0.002158 0.000028 18 H 0.000134 -0.000044 -0.000528 -0.000097 0.001542 -0.000012 19 H -0.000061 0.000541 -0.000931 0.000053 0.005476 0.000001 20 H -0.000345 -0.000037 0.000389 -0.000003 0.001106 -0.000004 21 H -0.006495 0.007403 -0.003424 -0.000463 0.001668 -0.000008 22 H -0.004810 -0.008036 0.000054 0.000066 0.000946 0.000023 13 14 15 16 17 18 1 C -0.000004 -0.001174 0.016884 -0.010907 -0.013686 0.016263 2 C 0.000402 -0.000501 -0.005436 0.013299 -0.050882 -0.034034 3 C -0.003010 -0.001972 -0.075188 0.013935 0.460036 0.407059 4 C 0.034885 -0.028797 0.464471 0.345713 -0.066093 -0.032891 5 C -0.099798 0.031725 -0.048268 0.005989 -0.003721 0.002409 6 C -0.025923 -0.016775 -0.006795 0.018655 0.016450 -0.007561 7 H 0.004250 0.000303 -0.000047 -0.000406 -0.000032 0.000134 8 H 0.000107 0.000950 -0.002467 -0.000103 -0.000399 -0.000044 9 O -0.006131 0.007907 0.006558 -0.013879 -0.001907 -0.000528 10 H 0.000143 -0.000249 0.000156 0.003098 0.001295 -0.000097 11 C 0.469593 0.388197 -0.007433 -0.042322 0.002158 0.001542 12 H -0.026838 -0.032670 0.000306 0.004221 0.000028 -0.000012 13 H 0.548464 -0.030762 -0.000059 -0.000372 0.000001 0.000021 14 H -0.030762 0.553149 0.001489 0.000518 0.000005 -0.000002 15 H -0.000059 0.001489 0.586185 -0.040012 0.007694 -0.007749 16 H -0.000372 0.000518 -0.040012 0.616142 -0.007252 -0.005416 17 H 0.000001 0.000005 0.007694 -0.007252 0.580916 -0.040494 18 H 0.000021 -0.000002 -0.007749 -0.005416 -0.040494 0.613576 19 H -0.000001 -0.000016 0.000642 -0.000171 0.008078 -0.007605 20 H -0.000004 0.000001 0.000025 -0.000385 -0.006821 -0.004909 21 H -0.000007 -0.000002 -0.000472 -0.000036 0.000684 -0.000073 22 H -0.000004 0.000007 -0.000056 0.000138 -0.000110 -0.000395 19 20 21 22 1 C -0.077959 -0.031977 0.463790 0.401012 2 C 0.470053 0.398652 -0.040697 -0.033808 3 C -0.085303 -0.033735 -0.016722 0.017692 4 C 0.014019 0.013577 0.010856 -0.002846 5 C 0.011451 -0.002592 0.022521 -0.006712 6 C -0.001373 0.011220 -0.090819 -0.025880 7 H -0.000061 -0.000345 -0.006495 -0.004810 8 H 0.000541 -0.000037 0.007403 -0.008036 9 O -0.000931 0.000389 -0.003424 0.000054 10 H 0.000053 -0.000003 -0.000463 0.000066 11 C 0.005476 0.001106 0.001668 0.000946 12 H 0.000001 -0.000004 -0.000008 0.000023 13 H -0.000001 -0.000004 -0.000007 -0.000004 14 H -0.000016 0.000001 -0.000002 0.000007 15 H 0.000642 0.000025 -0.000472 -0.000056 16 H -0.000171 -0.000385 -0.000036 0.000138 17 H 0.008078 -0.006821 0.000684 -0.000110 18 H -0.007605 -0.004909 -0.000073 -0.000395 19 H 0.609999 -0.040629 0.007542 -0.007381 20 H -0.040629 0.609978 -0.007105 -0.004890 21 H 0.007542 -0.007105 0.566849 -0.039283 22 H -0.007381 -0.004890 -0.039283 0.614318 Mulliken charges: 1 1 C -0.309165 2 C -0.099644 3 C -0.271381 4 C -0.375015 5 C 0.466688 6 C -0.213463 7 H 0.111205 8 H 0.105158 9 O -0.464510 10 H 0.246273 11 C -0.413232 12 H 0.113078 13 H 0.135047 14 H 0.128669 15 H 0.109571 16 H 0.099553 17 H 0.114052 18 H 0.100808 19 H 0.093574 20 H 0.098489 21 H 0.124292 22 H 0.099956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084917 2 C 0.092418 3 C -0.056521 4 C -0.165892 5 C 0.466688 6 C 0.002900 9 O -0.218238 11 C -0.036439 Electronic spatial extent (au): = 987.6492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3820 Y= 1.0268 Z= -0.9447 Tot= 1.4466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3765 YY= -51.4997 ZZ= -53.3364 XY= 1.9915 XZ= 0.2546 YZ= 2.4031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6943 YY= 0.5712 ZZ= -1.2655 XY= 1.9915 XZ= 0.2546 YZ= 2.4031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6233 YYY= -0.1954 ZZZ= 3.5444 XYY= 3.5784 XXY= 3.1131 XXZ= 5.7132 XZZ= 2.0374 YZZ= 4.5648 YYZ= 3.8140 XYZ= 4.2016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -762.1505 YYYY= -385.9531 ZZZZ= -220.1457 XXXY= 5.2688 XXXZ= 12.1000 YYYX= 1.2838 YYYZ= 1.7657 ZZZX= 9.1336 ZZZY= 9.3672 XXYY= -186.4477 XXZZ= -161.3909 YYZZ= -101.7581 XXYZ= 7.0221 YYXZ= 7.9987 ZZXY= 7.8545 N-N= 4.202573099372D+02 E-N=-1.655873974566D+03 KE= 3.489202949366D+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 -0.000005031 0.000044547 -0.000003304 2 6 0.000017424 -0.000023353 0.000003622 3 6 -0.000018081 0.000003622 -0.000007520 4 6 0.000034112 0.000021339 -0.000137193 5 6 -0.000226205 0.000058183 0.000080218 6 6 0.000163304 -0.000002243 0.000035151 7 1 -0.000021713 0.000014512 0.000015813 8 1 0.000003217 -0.000002936 0.000000503 9 8 0.000112848 -0.000095070 0.000054698 10 1 -0.000078712 0.000039083 -0.000047274 11 6 -0.000008346 -0.000078123 0.000030456 12 1 0.000007075 0.000028252 -0.000007829 13 1 0.000008273 0.000038180 -0.000010761 14 1 0.000027334 0.000020335 -0.000029863 15 1 -0.000005166 -0.000014970 0.000030026 16 1 -0.000017247 0.000003019 0.000010011 17 1 -0.000001667 -0.000015068 0.000014709 18 1 0.000015814 -0.000015061 -0.000000808 19 1 -0.000000622 0.000005793 -0.000006928 20 1 -0.000001359 0.000017827 -0.000000726 21 1 -0.000013135 -0.000020901 -0.000005680 22 1 0.000007882 -0.000026967 -0.000017320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226205 RMS 0.000049941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136800 RMS 0.000022108 Search for a local minimum. Step number 1 out of a maximum of 132 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 --- 0.00381 0.00471 0.00504 0.00596 0.01111 Eigenvalues --- 0.01838 0.02002 0.03598 0.03825 0.04067 Eigenvalues --- 0.04145 0.04751 0.04828 0.04963 0.05441 Eigenvalues --- 0.05534 0.05619 0.05749 0.05928 0.06404 Eigenvalues --- 0.07765 0.08076 0.08102 0.08126 0.08346 Eigenvalues --- 0.08357 0.08494 0.08576 0.12053 0.12167 Eigenvalues --- 0.14042 0.15625 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17181 0.20494 0.27162 0.27561 Eigenvalues --- 0.27903 0.28893 0.29059 0.29196 0.29509 Eigenvalues --- 0.33946 0.34048 0.34105 0.34170 0.34262 Eigenvalues --- 0.34342 0.34348 0.34348 0.34359 0.34408 Eigenvalues --- 0.34411 0.34503 0.34598 0.39058 0.54549 RFO step: Lambda=-4.98754454D-07 EMin= 3.81283501D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041873 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89599 -0.00000 0.00000 0.00002 0.00002 2.89601 R2 2.89618 -0.00000 0.00000 -0.00002 -0.00002 2.89617 R3 2.06646 0.00001 0.00000 0.00004 0.00004 2.06650 R4 2.06747 -0.00000 0.00000 -0.00001 -0.00001 2.06746 R5 2.89609 -0.00001 0.00000 -0.00000 -0.00000 2.89609 R6 2.07421 0.00000 0.00000 0.00001 0.00001 2.07422 R7 2.06729 -0.00001 0.00000 -0.00004 -0.00004 2.06725 R8 2.89575 0.00002 0.00000 0.00006 0.00006 2.89581 R9 2.06757 0.00001 0.00000 0.00002 0.00002 2.06759 R10 2.06746 -0.00000 0.00000 -0.00000 -0.00000 2.06746 R11 2.91159 -0.00009 0.00000 -0.00035 -0.00035 2.91125 R12 2.07153 -0.00000 0.00000 -0.00000 -0.00000 2.07153 R13 2.07249 -0.00001 0.00000 -0.00004 -0.00004 2.07245 R14 2.90188 -0.00014 0.00000 -0.00051 -0.00051 2.90137 R15 2.72854 0.00006 0.00000 0.00015 0.00015 2.72870 R16 2.88954 0.00003 0.00000 0.00010 0.00010 2.88964 R17 2.06643 -0.00002 0.00000 -0.00005 -0.00005 2.06638 R18 2.07044 -0.00000 0.00000 -0.00001 -0.00001 2.07043 R19 1.82235 -0.00009 0.00000 -0.00017 -0.00017 1.82218 R20 2.06889 0.00000 0.00000 0.00001 0.00001 2.06891 R21 2.06333 0.00001 0.00000 0.00003 0.00003 2.06336 R22 2.06489 -0.00001 0.00000 -0.00001 -0.00001 2.06488 A1 1.94611 -0.00002 0.00000 -0.00016 -0.00016 1.94595 A2 1.91020 -0.00000 0.00000 -0.00003 -0.00003 1.91017 A3 1.92506 0.00001 0.00000 0.00016 0.00016 1.92523 A4 1.90357 0.00001 0.00000 0.00012 0.00012 1.90369 A5 1.91151 0.00001 0.00000 0.00012 0.00012 1.91163 A6 1.86552 -0.00002 0.00000 -0.00022 -0.00022 1.86529 A7 1.93898 -0.00001 0.00000 -0.00004 -0.00004 1.93895 A8 1.90964 0.00000 0.00000 -0.00012 -0.00012 1.90953 A9 1.92421 0.00000 0.00000 0.00011 0.00011 1.92432 A10 1.90794 0.00000 0.00000 -0.00004 -0.00004 1.90790 A11 1.92257 0.00001 0.00000 0.00011 0.00011 1.92267 A12 1.85869 -0.00000 0.00000 -0.00002 -0.00002 1.85867 A13 1.94338 -0.00002 0.00000 -0.00013 -0.00013 1.94325 A14 1.90622 0.00000 0.00000 0.00002 0.00002 1.90624 A15 1.92712 0.00002 0.00000 0.00013 0.00013 1.92725 A16 1.90654 0.00002 0.00000 0.00014 0.00014 1.90668 A17 1.91393 -0.00000 0.00000 0.00001 0.00001 1.91394 A18 1.86488 -0.00001 0.00000 -0.00017 -0.00017 1.86471 A19 1.97171 0.00001 0.00000 -0.00017 -0.00017 1.97154 A20 1.91210 -0.00002 0.00000 -0.00016 -0.00016 1.91195 A21 1.92800 -0.00001 0.00000 -0.00004 -0.00004 1.92795 A22 1.89103 0.00002 0.00000 0.00031 0.00031 1.89134 A23 1.90271 0.00000 0.00000 0.00013 0.00013 1.90284 A24 1.85423 -0.00000 0.00000 -0.00005 -0.00005 1.85419 A25 1.92407 0.00002 0.00000 0.00007 0.00007 1.92415 A26 1.91966 -0.00003 0.00000 -0.00034 -0.00034 1.91932 A27 1.93696 0.00001 0.00000 0.00020 0.00020 1.93717 A28 1.83792 0.00001 0.00000 0.00009 0.00009 1.83802 A29 1.93544 -0.00002 0.00000 0.00013 0.00013 1.93557 A30 1.90727 -0.00001 0.00000 -0.00018 -0.00018 1.90709 A31 1.97211 0.00002 0.00000 -0.00005 -0.00005 1.97206 A32 1.92886 -0.00002 0.00000 0.00003 0.00003 1.92889 A33 1.91246 0.00000 0.00000 -0.00004 -0.00004 1.91242 A34 1.89257 0.00001 0.00000 0.00023 0.00023 1.89280 A35 1.88584 -0.00001 0.00000 -0.00007 -0.00007 1.88577 A36 1.86865 -0.00000 0.00000 -0.00009 -0.00009 1.86856 A37 1.89333 -0.00004 0.00000 -0.00025 -0.00025 1.89308 A38 1.93321 0.00003 0.00000 0.00019 0.00019 1.93340 A39 1.92423 0.00003 0.00000 0.00020 0.00020 1.92444 A40 1.94221 0.00005 0.00000 0.00029 0.00029 1.94250 A41 1.88827 -0.00003 0.00000 -0.00015 -0.00015 1.88812 A42 1.87923 -0.00004 0.00000 -0.00021 -0.00021 1.87902 A43 1.89506 -0.00005 0.00000 -0.00034 -0.00034 1.89471 D1 -0.95860 0.00000 0.00000 -0.00007 -0.00007 -0.95866 D2 1.14959 -0.00000 0.00000 -0.00022 -0.00022 1.14937 D3 -3.09503 -0.00000 0.00000 -0.00025 -0.00025 -3.09528 D4 1.14907 0.00001 0.00000 -0.00004 -0.00004 1.14903 D5 -3.02593 0.00001 0.00000 -0.00019 -0.00019 -3.02612 D6 -0.98736 0.00000 0.00000 -0.00022 -0.00022 -0.98759 D7 -3.08642 -0.00000 0.00000 -0.00023 -0.00023 -3.08665 D8 -0.97823 -0.00001 0.00000 -0.00038 -0.00038 -0.97861 D9 1.06033 -0.00001 0.00000 -0.00041 -0.00041 1.05992 D10 0.95272 -0.00001 0.00000 0.00015 0.00015 0.95288 D11 3.07693 0.00001 0.00000 0.00043 0.00043 3.07736 D12 -1.15111 -0.00001 0.00000 0.00031 0.00031 -1.15080 D13 -1.15881 -0.00000 0.00000 0.00020 0.00020 -1.15861 D14 0.96540 0.00001 0.00000 0.00048 0.00048 0.96588 D15 3.02054 -0.00000 0.00000 0.00036 0.00036 3.02090 D16 3.08836 0.00000 0.00000 0.00034 0.00034 3.08870 D17 -1.07062 0.00002 0.00000 0.00062 0.00062 -1.07000 D18 0.98453 0.00000 0.00000 0.00049 0.00049 0.98502 D19 0.95954 0.00001 0.00000 0.00015 0.00015 0.95968 D20 -1.14744 -0.00000 0.00000 0.00004 0.00004 -1.14740 D21 3.09000 0.00000 0.00000 0.00016 0.00016 3.09016 D22 -1.14965 0.00001 0.00000 0.00034 0.00034 -1.14931 D23 3.02655 -0.00000 0.00000 0.00023 0.00023 3.02679 D24 0.98081 0.00001 0.00000 0.00035 0.00035 0.98116 D25 3.09692 0.00001 0.00000 0.00033 0.00033 3.09725 D26 0.98994 -0.00000 0.00000 0.00022 0.00022 0.99017 D27 -1.05580 0.00000 0.00000 0.00034 0.00034 -1.05546 D28 -0.95471 -0.00000 0.00000 -0.00021 -0.00021 -0.95492 D29 1.15522 0.00001 0.00000 -0.00005 -0.00005 1.15518 D30 -3.09114 -0.00001 0.00000 -0.00022 -0.00022 -3.09136 D31 1.15209 -0.00000 0.00000 -0.00018 -0.00018 1.15191 D32 -3.02117 0.00001 0.00000 -0.00001 -0.00001 -3.02118 D33 -0.98435 -0.00001 0.00000 -0.00019 -0.00019 -0.98454 D34 -3.09278 -0.00001 0.00000 -0.00030 -0.00030 -3.09308 D35 -0.98286 0.00001 0.00000 -0.00013 -0.00013 -0.98298 D36 1.05396 -0.00001 0.00000 -0.00030 -0.00030 1.05366 D37 0.92077 0.00001 0.00000 0.00040 0.00040 0.92117 D38 -1.09839 -0.00001 0.00000 0.00044 0.00044 -1.09795 D39 3.07211 0.00001 0.00000 0.00076 0.00076 3.07287 D40 -1.20109 0.00001 0.00000 0.00049 0.00049 -1.20060 D41 3.06293 -0.00000 0.00000 0.00053 0.00053 3.06346 D42 0.95025 0.00001 0.00000 0.00085 0.00085 0.95110 D43 3.07129 0.00000 0.00000 0.00031 0.00031 3.07160 D44 1.05212 -0.00001 0.00000 0.00035 0.00035 1.05247 D45 -1.06056 0.00000 0.00000 0.00067 0.00067 -1.05989 D46 -0.91851 -0.00000 0.00000 -0.00040 -0.00040 -0.91891 D47 -3.06302 0.00000 0.00000 -0.00057 -0.00057 -3.06359 D48 1.20043 0.00001 0.00000 -0.00054 -0.00054 1.19989 D49 1.15140 -0.00001 0.00000 -0.00071 -0.00071 1.15068 D50 -0.99312 -0.00001 0.00000 -0.00088 -0.00088 -0.99400 D51 -3.01285 -0.00000 0.00000 -0.00085 -0.00085 -3.01370 D52 -3.07073 -0.00002 0.00000 -0.00080 -0.00080 -3.07153 D53 1.06794 -0.00002 0.00000 -0.00097 -0.00097 1.06697 D54 -0.95179 -0.00001 0.00000 -0.00094 -0.00094 -0.95273 D55 -1.08213 -0.00001 0.00000 -0.00187 -0.00187 -1.08400 D56 3.12820 -0.00003 0.00000 -0.00184 -0.00184 3.12636 D57 1.04827 -0.00002 0.00000 -0.00195 -0.00195 1.04632 D58 1.02697 -0.00002 0.00000 -0.00033 -0.00033 1.02664 D59 3.11645 -0.00001 0.00000 -0.00027 -0.00027 3.11618 D60 -1.06291 -0.00002 0.00000 -0.00038 -0.00038 -1.06329 D61 -3.11142 0.00001 0.00000 -0.00000 -0.00000 -3.11143 D62 -1.02195 0.00001 0.00000 0.00006 0.00006 -1.02189 D63 1.08188 0.00000 0.00000 -0.00005 -0.00005 1.08183 D64 -1.09299 0.00001 0.00000 0.00008 0.00008 -1.09291 D65 0.99649 0.00001 0.00000 0.00014 0.00014 0.99663 D66 3.10031 0.00001 0.00000 0.00003 0.00003 3.10034 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001566 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-2.493823D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5326 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5325 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,20) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5407 -DE/DX = -0.0001 ! ! R12 R(4,15) 1.0962 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0967 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5356 -DE/DX = -0.0001 ! ! R15 R(5,9) 1.4439 -DE/DX = 0.0001 ! ! R16 R(5,11) 1.5291 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0956 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9643 -DE/DX = -0.0001 ! ! R20 R(11,12) 1.0948 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0919 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5037 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.4463 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.298 -DE/DX = 0.0 ! ! A4 A(6,1,21) 109.0665 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.5215 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.8862 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0956 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.4145 -DE/DX = 0.0 ! ! A9 A(1,2,20) 110.2491 -DE/DX = 0.0 ! ! A10 A(3,2,19) 109.3169 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.1549 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.4951 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3475 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.2183 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.4157 -DE/DX = 0.0 ! ! A16 A(4,3,17) 109.2364 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.66 -DE/DX = 0.0 ! ! A18 A(17,3,18) 106.8495 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.9707 -DE/DX = 0.0 ! ! A20 A(3,4,15) 109.5554 -DE/DX = 0.0 ! ! A21 A(3,4,16) 110.4661 -DE/DX = 0.0 ! ! A22 A(5,4,15) 108.3481 -DE/DX = 0.0 ! ! A23 A(5,4,16) 109.0174 -DE/DX = 0.0 ! ! A24 A(15,4,16) 106.2397 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.2412 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.9884 -DE/DX = 0.0 ! ! A27 A(4,5,11) 110.9798 -DE/DX = 0.0 ! ! A28 A(6,5,9) 105.3053 -DE/DX = 0.0 ! ! A29 A(6,5,11) 110.8926 -DE/DX = 0.0 ! ! A30 A(9,5,11) 109.2788 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.9934 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.5153 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.5757 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.4364 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.0507 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.0659 -DE/DX = 0.0 ! ! A37 A(5,9,10) 108.4795 -DE/DX = 0.0 ! ! A38 A(5,11,12) 110.7646 -DE/DX = 0.0 ! ! A39 A(5,11,13) 110.2505 -DE/DX = 0.0 ! ! A40 A(5,11,14) 111.2806 -DE/DX = 0.0 ! ! A41 A(12,11,13) 108.1899 -DE/DX = 0.0 ! ! A42 A(12,11,14) 107.6718 -DE/DX = 0.0 ! ! A43 A(13,11,14) 108.5789 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.9235 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 65.8666 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -177.3321 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 65.8368 -DE/DX = 0.0 ! ! D5 D(21,1,2,19) -173.3731 -DE/DX = 0.0 ! ! D6 D(21,1,2,20) -56.5717 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -176.8387 -DE/DX = 0.0 ! ! D8 D(22,1,2,19) -56.0486 -DE/DX = 0.0 ! ! D9 D(22,1,2,20) 60.7527 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.5871 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.2954 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.9536 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -66.3951 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 55.3131 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 173.0642 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 176.95 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -61.3417 -DE/DX = 0.0 ! ! D18 D(22,1,6,8) 56.4093 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.9773 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -65.7437 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) 177.044 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -65.8703 -DE/DX = 0.0 ! ! D23 D(19,2,3,17) 173.4087 -DE/DX = 0.0 ! ! D24 D(19,2,3,18) 56.1964 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 177.4405 -DE/DX = 0.0 ! ! D26 D(20,2,3,17) 56.7195 -DE/DX = 0.0 ! ! D27 D(20,2,3,18) -60.4929 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.7006 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) 66.1894 -DE/DX = 0.0 ! ! D30 D(2,3,4,16) -177.1095 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 66.0098 -DE/DX = 0.0 ! ! D32 D(17,3,4,15) -173.1002 -DE/DX = 0.0 ! ! D33 D(17,3,4,16) -56.3991 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) -177.2035 -DE/DX = 0.0 ! ! D35 D(18,3,4,15) -56.3135 -DE/DX = 0.0 ! ! D36 D(18,3,4,16) 60.3876 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 52.7564 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -62.9333 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 176.0189 -DE/DX = 0.0 ! ! D40 D(15,4,5,6) -68.8173 -DE/DX = 0.0 ! ! D41 D(15,4,5,9) 175.493 -DE/DX = 0.0 ! ! D42 D(15,4,5,11) 54.4452 -DE/DX = 0.0 ! ! D43 D(16,4,5,6) 175.9717 -DE/DX = 0.0 ! ! D44 D(16,4,5,9) 60.2819 -DE/DX = 0.0 ! ! D45 D(16,4,5,11) -60.7658 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -52.6265 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -175.4983 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 68.7797 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 65.9701 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -56.9017 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -172.6237 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) -175.9399 -DE/DX = 0.0 ! ! D53 D(11,5,6,7) 61.1884 -DE/DX = 0.0 ! ! D54 D(11,5,6,8) -54.5336 -DE/DX = 0.0 ! ! D55 D(4,5,9,10) -62.0016 -DE/DX = 0.0 ! ! D56 D(6,5,9,10) 179.2325 -DE/DX = 0.0 ! ! D57 D(11,5,9,10) 60.0614 -DE/DX = 0.0 ! ! D58 D(4,5,11,12) 58.8413 -DE/DX = 0.0 ! ! D59 D(4,5,11,13) 178.5592 -DE/DX = 0.0 ! ! D60 D(4,5,11,14) -60.9003 -DE/DX = 0.0 ! ! D61 D(6,5,11,12) -178.2715 -DE/DX = 0.0 ! ! D62 D(6,5,11,13) -58.5536 -DE/DX = 0.0 ! ! D63 D(6,5,11,14) 61.987 -DE/DX = 0.0 ! ! D64 D(9,5,11,12) -62.6236 -DE/DX = 0.0 ! ! D65 D(9,5,11,13) 57.0944 -DE/DX = 0.0 ! ! D66 D(9,5,11,14) 177.6349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.532494 3 6 0 1.429834 0.000000 2.084095 4 6 0 2.245077 1.168794 1.520674 5 6 0 2.255551 1.207349 -0.019555 6 6 0 0.819430 1.166949 -0.561791 7 1 0 0.863197 1.114125 -1.653143 8 1 0 0.332809 2.114397 -0.304993 9 8 0 2.892488 0.020072 -0.538672 10 1 0 3.807226 0.005726 -0.233694 11 6 0 2.997064 2.442834 -0.531240 12 1 0 4.029888 2.453674 -0.168237 13 1 0 3.019411 2.445042 -1.622875 14 1 0 2.516212 3.363161 -0.191005 15 1 0 1.830703 2.115344 1.886740 16 1 0 3.278919 1.125632 1.884115 17 1 0 1.918607 -0.941927 1.817734 18 1 0 1.417343 0.052876 3.176799 19 1 0 -0.529919 0.889297 1.897343 20 1 0 -0.550076 -0.866495 1.911117 21 1 0 0.422085 -0.940798 -0.364059 22 1 0 -1.024556 0.056587 -0.379531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532494 0.000000 3 C 2.527425 1.532543 0.000000 4 C 2.952779 2.531125 1.532365 0.000000 5 C 2.558434 2.992333 2.562195 1.540747 0.000000 6 C 1.532594 2.533626 2.955516 2.523715 1.535609 7 H 2.172387 3.483485 3.940723 3.462037 2.148477 8 H 2.162049 2.820956 3.373704 2.807846 2.145029 9 O 2.942288 3.557614 3.003109 2.445324 1.443883 10 H 3.814396 4.196954 3.320266 2.621229 1.974196 11 C 3.902825 4.382787 3.906868 2.529627 1.529079 12 H 4.721103 5.015276 4.225375 2.772884 2.173408 13 H 4.210558 5.005140 4.716631 3.479986 2.164717 14 H 4.204600 4.540113 4.203231 2.796177 2.178271 15 H 3.374306 2.819866 2.162018 1.096206 2.153813 16 H 3.945662 3.484537 2.173972 1.096714 2.162850 17 H 2.805786 2.156303 1.094108 2.156379 2.847551 18 H 3.479039 2.171496 1.094054 2.161751 3.500297 19 H 2.161383 1.097624 2.160176 2.814357 3.396248 20 H 2.169278 1.093962 2.168128 3.479616 3.987464 21 H 1.093525 2.158743 2.809647 3.365398 2.845140 22 H 1.094057 2.169967 3.478029 3.941864 3.494702 6 7 8 9 10 6 C 0.000000 7 H 1.093506 0.000000 8 H 1.095629 1.760500 0.000000 9 O 2.369268 2.560668 3.315533 0.000000 10 H 3.222268 3.451187 4.064868 0.964346 0.000000 11 C 2.524065 2.752730 2.693940 2.425029 2.585419 12 H 3.481032 3.745299 3.715132 2.711700 2.458925 13 H 2.756690 2.534071 3.010643 2.659339 2.915603 14 H 2.799983 3.150948 2.517868 3.382115 3.597348 15 H 2.813793 3.803851 2.654691 3.376414 3.585160 16 H 3.468898 4.283462 3.801239 2.691002 2.453246 17 H 3.364176 4.169919 4.044977 2.725166 2.945043 18 H 3.946608 4.976110 4.189148 3.997731 4.164760 19 H 2.818719 3.820638 2.663730 4.289824 4.912519 20 H 3.482199 4.315570 3.817898 4.317258 4.934274 21 H 2.153968 2.465569 3.057070 2.656436 3.517397 22 H 2.160187 2.510794 2.466288 3.920445 4.834250 11 12 13 14 15 11 C 0.000000 12 H 1.094812 0.000000 13 H 1.091866 1.771188 0.000000 14 H 1.092694 1.766040 1.773810 0.000000 15 H 2.704492 3.028831 3.720098 2.518730 0.000000 16 H 2.765574 2.557303 3.755951 3.145534 1.754100 17 H 4.258796 4.464492 4.951880 4.788104 3.059312 18 H 4.685826 4.876319 5.596959 4.848464 2.467568 19 H 4.555338 5.244591 5.235459 4.445236 2.660045 20 H 5.431295 6.026882 6.016362 5.631255 3.815765 21 H 4.255283 4.957523 4.449116 4.789508 4.048494 22 H 4.678741 5.598042 4.858425 4.848301 4.186522 16 17 18 19 20 16 H 0.000000 17 H 2.475814 0.000000 18 H 2.507450 1.757259 0.000000 19 H 3.816187 3.058595 2.475568 0.000000 20 H 4.316307 2.471600 2.513549 1.755961 0.000000 21 H 4.181618 2.645714 3.809935 3.060964 2.475287 22 H 4.978640 3.806207 4.313974 2.474314 2.514812 21 22 21 H 0.000000 22 H 1.757210 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 -1.324351 -1.256658 0.164022 2 6 0 -2.078135 0.004937 -0.270403 3 6 0 -1.313462 1.270545 0.132339 4 6 0 0.118641 1.254156 -0.412598 5 6 0 0.902433 -0.008366 -0.005645 6 6 0 0.109093 -1.269305 -0.378124 7 1 0 0.652102 -2.142209 -0.005385 8 1 0 0.087625 -1.346459 -1.470822 9 8 0 1.046050 -0.058717 1.430195 10 1 0 1.551889 0.711704 1.713993 11 6 0 2.287865 -0.024882 -0.652476 12 1 0 2.862883 0.859998 -0.361006 13 1 0 2.842063 -0.910894 -0.336219 14 1 0 2.216443 -0.029718 -1.742823 15 1 0 0.095339 1.307971 -1.507234 16 1 0 0.668108 2.140680 -0.073568 17 1 0 -1.283065 1.340975 1.223755 18 1 0 -1.834451 2.162312 -0.228600 19 1 0 -2.212197 -0.007080 -1.359743 20 1 0 -3.081266 0.015746 0.165905 21 1 0 -1.293674 -1.304520 1.256068 22 1 0 -1.852695 -2.151333 -0.178571 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0995480 1.7303643 1.4960432 B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 O,5,B8,6,A7,1,D6,0 H,9,B9,5,A8,6,D7,0 C,5,B10,6,A9,1,D8,0 H,11,B11,5,A10,6,D9,0 H,11,B12,5,A11,6,D10,0 H,11,B13,5,A12,6,D11,0 H,4,B14,3,A13,2,D12,0 H,4,B15,3,A14,2,D13,0 H,3,B16,2,A15,1,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,1,A17,6,D16,0 H,2,B19,1,A18,6,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.53249383 B2=1.53254348 B3=1.53236547 B4=1.54074737 B5=1.53259386 B6=1.09350596 B7=1.09562883 B8=1.44388281 B9=0.96434585 B10=1.52907935 B11=1.09481189 B12=1.09186592 B13=1.09269435 B14=1.09620571 B15=1.09671383 B16=1.09410843 B17=1.09405419 B18=1.0976241 B19=1.09396181 B20=1.09352472 B21=1.09405699 A1=111.095605 A2=111.3475142 A3=112.9706625 A4=111.5037434 A5=110.5153444 A6=109.5757192 A7=105.3053032 A8=108.4795366 A9=110.8926104 A10=110.7646297 A11=110.2504719 A12=111.2806412 A13=109.5554284 A14=110.466109 A15=109.21832 A16=110.4156984 A17=109.4144736 A18=110.2491374 A19=109.4462639 A20=110.2979825 D1=54.97734735 D2=-54.70060425 D3=-54.92351308 D4=176.2953502 D5=-65.95355711 D6=65.97007664 D7=179.2324906 D8=-175.9398596 D9=-178.2714999 D10=-58.55355114 D11=61.98695232 D12=66.18935201 D13=-177.1095141 D14=-65.74368181 D15=177.0439598 D16=65.86659933 D17=-177.3320634 D18=65.83682309 D19=-176.838746 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\21-De c-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H14O 1- methyl-1-cyclohexanol conformer 1\\0,1\C,0.,0.,0.\C,0.,0.,1.532493831\ C,1.4298341748,0.,2.0840949158\C,2.2450774929,1.1687941114,1.520674474 \C,2.2555513247,1.2073494208,-0.0195548043\C,0.8194301053,1.1669487798 ,-0.5617906919\H,0.8631967884,1.1141254742,-1.6531428128\H,0.332808757 5,2.1143965524,-0.3049932715\O,2.8924881038,0.0200724174,-0.5386717741 \H,3.8072260338,0.005725987,-0.2336937163\C,2.9970638613,2.4428337143, -0.5312396399\H,4.0298875672,2.4536741803,-0.1682372244\H,3.0194114728 ,2.4450420903,-1.6228745988\H,2.5162124029,3.3631614395,-0.1910048837\ H,1.8307026926,2.1153437219,1.8867404827\H,3.2789193588,1.1256324487,1 .884115383\H,1.9186074796,-0.9419265196,1.8177336271\H,1.4173428171,0. 0528761531,3.1767991944\H,-0.5299193506,0.8892968725,1.8973434126\H,-0 .5500757826,-0.8664948919,1.9111172203\H,0.4220849917,-0.9407983437,-0 .3640591322\H,-1.0245558531,0.0565865746,-0.379531244\\Version=ES64L-G 16RevC.01\State=1-A\HF=-350.5233095\RMSD=3.905e-09\RMSF=4.994e-05\Dipo le=0.1928339,0.3927436,0.3640122\Quadrupole=2.3819893,-0.7388851,-1.64 31041,-0.0901177,0.8009565,-0.9883933\PG=C01 [X(C7H14O1)]\\@ The archive entry for this job was punched. ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 5 minutes 42.0 seconds. Elapsed time: 0 days 0 hours 5 minutes 44.1 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 21 16:25:48 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/198902/Gau-508440.chk" ------------------------------------------ C7H14O 1-methyl-1-cyclohexanol conformer 1 ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.532493831 C,0,1.4298341748,0.,2.0840949158 C,0,2.2450774929,1.1687941114,1.520674474 C,0,2.2555513247,1.2073494208,-0.0195548043 C,0,0.8194301053,1.1669487798,-0.5617906919 H,0,0.8631967884,1.1141254742,-1.6531428128 H,0,0.3328087575,2.1143965524,-0.3049932715 O,0,2.8924881038,0.0200724174,-0.5386717741 H,0,3.8072260338,0.005725987,-0.2336937163 C,0,2.9970638613,2.4428337143,-0.5312396399 H,0,4.0298875672,2.4536741803,-0.1682372244 H,0,3.0194114728,2.4450420903,-1.6228745988 H,0,2.5162124029,3.3631614395,-0.1910048837 H,0,1.8307026926,2.1153437219,1.8867404827 H,0,3.2789193588,1.1256324487,1.884115383 H,0,1.9186074796,-0.9419265196,1.8177336271 H,0,1.4173428171,0.0528761531,3.1767991944 H,0,-0.5299193506,0.8892968725,1.8973434126 H,0,-0.5500757826,-0.8664948919,1.9111172203 H,0,0.4220849917,-0.9407983437,-0.3640591322 H,0,-1.0245558531,0.0565865746,-0.379531244 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5326 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5325 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0976 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.094 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5324 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5407 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0962 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.0967 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5356 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.4439 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.5291 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0956 calculate D2E/DX2 analytically ! ! R19 R(9,10) 0.9643 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0948 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0919 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.5037 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.4463 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.298 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 109.0665 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.5215 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.8862 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.0956 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 109.4145 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 110.2491 calculate D2E/DX2 analytically ! ! A10 A(3,2,19) 109.3169 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 110.1549 calculate D2E/DX2 analytically ! ! A12 A(19,2,20) 106.4951 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.3475 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 109.2183 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 110.4157 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 109.2364 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 109.66 calculate D2E/DX2 analytically ! ! A18 A(17,3,18) 106.8495 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.9707 calculate D2E/DX2 analytically ! ! A20 A(3,4,15) 109.5554 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 110.4661 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 108.3481 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 109.0174 calculate D2E/DX2 analytically ! ! A24 A(15,4,16) 106.2397 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.2412 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 109.9884 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 110.9798 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 105.3053 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 110.8926 calculate D2E/DX2 analytically ! ! A30 A(9,5,11) 109.2788 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.9934 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.5153 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.5757 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 108.4364 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.0507 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 107.0659 calculate D2E/DX2 analytically ! ! A37 A(5,9,10) 108.4795 calculate D2E/DX2 analytically ! ! A38 A(5,11,12) 110.7646 calculate D2E/DX2 analytically ! ! A39 A(5,11,13) 110.2505 calculate D2E/DX2 analytically ! ! A40 A(5,11,14) 111.2806 calculate D2E/DX2 analytically ! ! A41 A(12,11,13) 108.1899 calculate D2E/DX2 analytically ! ! A42 A(12,11,14) 107.6718 calculate D2E/DX2 analytically ! ! A43 A(13,11,14) 108.5789 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.9235 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 65.8666 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) -177.3321 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 65.8368 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,19) -173.3731 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,20) -56.5717 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -176.8387 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,19) -56.0486 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,20) 60.7527 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.5871 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 176.2954 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.9536 calculate D2E/DX2 analytically ! ! D13 D(21,1,6,5) -66.3951 calculate D2E/DX2 analytically ! ! D14 D(21,1,6,7) 55.3131 calculate D2E/DX2 analytically ! ! D15 D(21,1,6,8) 173.0642 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 176.95 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,7) -61.3417 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,8) 56.4093 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.9773 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,17) -65.7437 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,18) 177.044 calculate D2E/DX2 analytically ! ! D22 D(19,2,3,4) -65.8703 calculate D2E/DX2 analytically ! ! D23 D(19,2,3,17) 173.4087 calculate D2E/DX2 analytically ! ! D24 D(19,2,3,18) 56.1964 calculate D2E/DX2 analytically ! ! D25 D(20,2,3,4) 177.4405 calculate D2E/DX2 analytically ! ! D26 D(20,2,3,17) 56.7195 calculate D2E/DX2 analytically ! ! D27 D(20,2,3,18) -60.4929 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -54.7006 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,15) 66.1894 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,16) -177.1095 calculate D2E/DX2 analytically ! ! D31 D(17,3,4,5) 66.0098 calculate D2E/DX2 analytically ! ! D32 D(17,3,4,15) -173.1002 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,16) -56.3991 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,5) -177.2035 calculate D2E/DX2 analytically ! ! D35 D(18,3,4,15) -56.3135 calculate D2E/DX2 analytically ! ! D36 D(18,3,4,16) 60.3876 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 52.7564 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -62.9333 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 176.0189 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,6) -68.8173 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,9) 175.493 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,11) 54.4452 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,6) 175.9717 calculate D2E/DX2 analytically ! ! D44 D(16,4,5,9) 60.2819 calculate D2E/DX2 analytically ! ! D45 D(16,4,5,11) -60.7658 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -52.6265 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -175.4983 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 68.7797 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 65.9701 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -56.9017 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -172.6237 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,1) -175.9399 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,7) 61.1884 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,8) -54.5336 calculate D2E/DX2 analytically ! ! D55 D(4,5,9,10) -62.0016 calculate D2E/DX2 analytically ! ! D56 D(6,5,9,10) 179.2325 calculate D2E/DX2 analytically ! ! D57 D(11,5,9,10) 60.0614 calculate D2E/DX2 analytically ! ! D58 D(4,5,11,12) 58.8413 calculate D2E/DX2 analytically ! ! D59 D(4,5,11,13) 178.5592 calculate D2E/DX2 analytically ! ! D60 D(4,5,11,14) -60.9003 calculate D2E/DX2 analytically ! ! D61 D(6,5,11,12) -178.2715 calculate D2E/DX2 analytically ! ! D62 D(6,5,11,13) -58.5536 calculate D2E/DX2 analytically ! ! D63 D(6,5,11,14) 61.987 calculate D2E/DX2 analytically ! ! D64 D(9,5,11,12) -62.6236 calculate D2E/DX2 analytically ! ! D65 D(9,5,11,13) 57.0944 calculate D2E/DX2 analytically ! ! D66 D(9,5,11,14) 177.6349 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 6 0 -0.000000 0.000000 1.532494 3 6 0 1.429834 -0.000000 2.084095 4 6 0 2.245077 1.168794 1.520674 5 6 0 2.255551 1.207349 -0.019555 6 6 0 0.819430 1.166949 -0.561791 7 1 0 0.863197 1.114125 -1.653143 8 1 0 0.332809 2.114397 -0.304993 9 8 0 2.892488 0.020072 -0.538672 10 1 0 3.807226 0.005726 -0.233694 11 6 0 2.997064 2.442834 -0.531240 12 1 0 4.029888 2.453674 -0.168237 13 1 0 3.019411 2.445042 -1.622875 14 1 0 2.516212 3.363161 -0.191005 15 1 0 1.830703 2.115344 1.886740 16 1 0 3.278919 1.125632 1.884115 17 1 0 1.918607 -0.941927 1.817734 18 1 0 1.417343 0.052876 3.176799 19 1 0 -0.529919 0.889297 1.897343 20 1 0 -0.550076 -0.866495 1.911117 21 1 0 0.422085 -0.940798 -0.364059 22 1 0 -1.024556 0.056587 -0.379531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532494 0.000000 3 C 2.527425 1.532543 0.000000 4 C 2.952779 2.531125 1.532365 0.000000 5 C 2.558434 2.992333 2.562195 1.540747 0.000000 6 C 1.532594 2.533626 2.955516 2.523715 1.535609 7 H 2.172387 3.483485 3.940723 3.462037 2.148477 8 H 2.162049 2.820956 3.373704 2.807846 2.145029 9 O 2.942288 3.557614 3.003109 2.445324 1.443883 10 H 3.814396 4.196954 3.320266 2.621229 1.974196 11 C 3.902825 4.382787 3.906868 2.529627 1.529079 12 H 4.721103 5.015276 4.225375 2.772884 2.173408 13 H 4.210558 5.005140 4.716631 3.479986 2.164717 14 H 4.204600 4.540113 4.203231 2.796177 2.178271 15 H 3.374306 2.819866 2.162018 1.096206 2.153813 16 H 3.945662 3.484537 2.173972 1.096714 2.162850 17 H 2.805786 2.156303 1.094108 2.156379 2.847551 18 H 3.479039 2.171496 1.094054 2.161751 3.500297 19 H 2.161383 1.097624 2.160176 2.814357 3.396248 20 H 2.169278 1.093962 2.168128 3.479616 3.987464 21 H 1.093525 2.158743 2.809647 3.365398 2.845140 22 H 1.094057 2.169967 3.478029 3.941864 3.494702 6 7 8 9 10 6 C 0.000000 7 H 1.093506 0.000000 8 H 1.095629 1.760500 0.000000 9 O 2.369268 2.560668 3.315533 0.000000 10 H 3.222268 3.451187 4.064868 0.964346 0.000000 11 C 2.524065 2.752730 2.693940 2.425029 2.585419 12 H 3.481032 3.745299 3.715132 2.711700 2.458925 13 H 2.756690 2.534071 3.010643 2.659339 2.915603 14 H 2.799983 3.150948 2.517868 3.382115 3.597348 15 H 2.813793 3.803851 2.654691 3.376414 3.585160 16 H 3.468898 4.283462 3.801239 2.691002 2.453246 17 H 3.364176 4.169919 4.044977 2.725166 2.945043 18 H 3.946608 4.976110 4.189148 3.997731 4.164760 19 H 2.818719 3.820638 2.663730 4.289824 4.912519 20 H 3.482199 4.315570 3.817898 4.317258 4.934274 21 H 2.153968 2.465569 3.057070 2.656436 3.517397 22 H 2.160187 2.510794 2.466288 3.920445 4.834250 11 12 13 14 15 11 C 0.000000 12 H 1.094812 0.000000 13 H 1.091866 1.771188 0.000000 14 H 1.092694 1.766040 1.773810 0.000000 15 H 2.704492 3.028831 3.720098 2.518730 0.000000 16 H 2.765574 2.557303 3.755951 3.145534 1.754100 17 H 4.258796 4.464492 4.951880 4.788104 3.059312 18 H 4.685826 4.876319 5.596959 4.848464 2.467568 19 H 4.555338 5.244591 5.235459 4.445236 2.660045 20 H 5.431295 6.026882 6.016362 5.631255 3.815765 21 H 4.255283 4.957523 4.449116 4.789508 4.048494 22 H 4.678741 5.598042 4.858425 4.848301 4.186522 16 17 18 19 20 16 H 0.000000 17 H 2.475814 0.000000 18 H 2.507450 1.757259 0.000000 19 H 3.816187 3.058595 2.475568 0.000000 20 H 4.316307 2.471600 2.513549 1.755961 0.000000 21 H 4.181618 2.645714 3.809935 3.060964 2.475287 22 H 4.978640 3.806207 4.313974 2.474314 2.514812 21 22 21 H 0.000000 22 H 1.757210 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 -1.324351 -1.256658 0.164022 2 6 0 -2.078135 0.004937 -0.270403 3 6 0 -1.313462 1.270545 0.132339 4 6 0 0.118641 1.254156 -0.412598 5 6 0 0.902433 -0.008366 -0.005645 6 6 0 0.109093 -1.269305 -0.378124 7 1 0 0.652102 -2.142209 -0.005385 8 1 0 0.087625 -1.346459 -1.470822 9 8 0 1.046050 -0.058717 1.430195 10 1 0 1.551889 0.711704 1.713993 11 6 0 2.287865 -0.024882 -0.652476 12 1 0 2.862883 0.859998 -0.361006 13 1 0 2.842063 -0.910894 -0.336219 14 1 0 2.216443 -0.029718 -1.742823 15 1 0 0.095339 1.307971 -1.507234 16 1 0 0.668108 2.140680 -0.073568 17 1 0 -1.283065 1.340975 1.223755 18 1 0 -1.834451 2.162312 -0.228600 19 1 0 -2.212197 -0.007080 -1.359743 20 1 0 -3.081266 0.015746 0.165905 21 1 0 -1.293674 -1.304520 1.256068 22 1 0 -1.852695 -2.151333 -0.178571 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0995480 1.7303643 1.4960432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 420.2573099372 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 1.28D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198902/Gau-508440.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) = -350.523309493 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 300 NOA= 32 NOB= 32 NVA= 268 NVB= 268 **** Warning!!: The largest alpha MO coefficient is 0.71062406D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.24D-14 1.45D-09 XBig12= 5.61D+01 1.20D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.24D-14 1.45D-09 XBig12= 5.19D+00 2.66D-01. 66 vectors produced by pass 2 Test12= 1.24D-14 1.45D-09 XBig12= 8.38D-02 3.87D-02. 66 vectors produced by pass 3 Test12= 1.24D-14 1.45D-09 XBig12= 1.85D-04 1.61D-03. 66 vectors produced by pass 4 Test12= 1.24D-14 1.45D-09 XBig12= 2.15D-07 5.12D-05. 36 vectors produced by pass 5 Test12= 1.24D-14 1.45D-09 XBig12= 2.16D-10 1.28D-06. 6 vectors produced by pass 6 Test12= 1.24D-14 1.45D-09 XBig12= 1.89D-13 4.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.93D-15 Solved reduced A of dimension 372 with 69 vectors. Isotropic polarizability for W= 0.000000 86.51 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11841 -10.22511 -10.16475 -10.16020 -10.15977 Alpha occ. eigenvalues -- -10.15976 -10.15921 -10.15641 -1.02055 -0.82596 Alpha occ. eigenvalues -- -0.76050 -0.74350 -0.68255 -0.61623 -0.59039 Alpha occ. eigenvalues -- -0.55571 -0.48589 -0.47488 -0.45059 -0.44484 Alpha occ. eigenvalues -- -0.42190 -0.41916 -0.39027 -0.37909 -0.37375 Alpha occ. eigenvalues -- -0.36303 -0.35138 -0.33651 -0.32002 -0.31260 Alpha occ. eigenvalues -- -0.29798 -0.27254 Alpha virt. eigenvalues -- -0.00484 0.01480 0.02013 0.02616 0.03875 Alpha virt. eigenvalues -- 0.04106 0.04640 0.05178 0.05980 0.07013 Alpha virt. eigenvalues -- 0.07904 0.08478 0.08852 0.09484 0.09609 Alpha virt. eigenvalues -- 0.10310 0.11814 0.12604 0.13189 0.14033 Alpha virt. eigenvalues -- 0.14455 0.14731 0.14843 0.16912 0.17515 Alpha virt. eigenvalues -- 0.17568 0.18164 0.18758 0.18921 0.19768 Alpha virt. eigenvalues -- 0.19918 0.20263 0.20944 0.22413 0.22673 Alpha virt. eigenvalues -- 0.23246 0.24188 0.24261 0.26431 0.26555 Alpha virt. eigenvalues -- 0.27040 0.27471 0.28179 0.28921 0.29257 Alpha virt. eigenvalues -- 0.29568 0.30556 0.31918 0.32450 0.33722 Alpha virt. eigenvalues -- 0.34361 0.34850 0.37487 0.38905 0.41353 Alpha virt. eigenvalues -- 0.42104 0.43589 0.44338 0.45828 0.47243 Alpha virt. eigenvalues -- 0.47612 0.51785 0.53166 0.53734 0.54299 Alpha virt. eigenvalues -- 0.54640 0.55705 0.55793 0.58659 0.59167 Alpha virt. eigenvalues -- 0.59962 0.60916 0.61136 0.62660 0.63510 Alpha virt. eigenvalues -- 0.64613 0.65297 0.66003 0.67440 0.68617 Alpha virt. eigenvalues -- 0.69548 0.70977 0.71758 0.73080 0.73514 Alpha virt. eigenvalues -- 0.74178 0.74463 0.75137 0.75931 0.77881 Alpha virt. eigenvalues -- 0.81836 0.83706 0.86649 0.86859 0.88435 Alpha virt. eigenvalues -- 0.92506 0.93393 0.95033 0.95615 0.97830 Alpha virt. eigenvalues -- 0.99495 1.02109 1.03361 1.05078 1.08983 Alpha virt. eigenvalues -- 1.10489 1.11823 1.14102 1.15993 1.17178 Alpha virt. eigenvalues -- 1.20321 1.20698 1.22989 1.24443 1.26002 Alpha virt. eigenvalues -- 1.26594 1.27662 1.29648 1.31371 1.31921 Alpha virt. eigenvalues -- 1.32332 1.35164 1.37091 1.37629 1.39455 Alpha virt. eigenvalues -- 1.39741 1.40885 1.41322 1.43907 1.45062 Alpha virt. eigenvalues -- 1.46441 1.46948 1.50694 1.54930 1.58034 Alpha virt. eigenvalues -- 1.60420 1.67838 1.72569 1.76450 1.77888 Alpha virt. eigenvalues -- 1.78118 1.79688 1.82984 1.83672 1.87066 Alpha virt. eigenvalues -- 1.88800 1.90654 1.92515 1.93982 1.94472 Alpha virt. eigenvalues -- 2.01780 2.02206 2.08041 2.11173 2.12020 Alpha virt. eigenvalues -- 2.14295 2.16933 2.18332 2.22554 2.23352 Alpha virt. eigenvalues -- 2.24564 2.27760 2.28461 2.30281 2.33576 Alpha virt. eigenvalues -- 2.35294 2.35484 2.35806 2.36826 2.37475 Alpha virt. eigenvalues -- 2.40724 2.41110 2.41958 2.45512 2.47144 Alpha virt. eigenvalues -- 2.50144 2.54050 2.54827 2.58853 2.61082 Alpha virt. eigenvalues -- 2.66011 2.67223 2.69641 2.73498 2.75866 Alpha virt. eigenvalues -- 2.76820 2.79086 2.81425 2.85190 2.87186 Alpha virt. eigenvalues -- 2.87881 2.88194 2.90137 2.91863 2.95086 Alpha virt. eigenvalues -- 2.97443 2.99396 3.01449 3.05704 3.18861 Alpha virt. eigenvalues -- 3.23426 3.27221 3.30950 3.31175 3.32050 Alpha virt. eigenvalues -- 3.34834 3.36157 3.37268 3.42163 3.45769 Alpha virt. eigenvalues -- 3.47280 3.48987 3.50924 3.51670 3.53297 Alpha virt. eigenvalues -- 3.55435 3.57203 3.58465 3.60751 3.62567 Alpha virt. eigenvalues -- 3.63659 3.63734 3.65723 3.69226 3.70637 Alpha virt. eigenvalues -- 3.72960 3.73489 3.74572 3.76133 3.79731 Alpha virt. eigenvalues -- 3.81210 3.84328 3.86590 3.90720 3.94327 Alpha virt. eigenvalues -- 4.02727 4.07186 4.10692 4.15726 4.23620 Alpha virt. eigenvalues -- 4.24617 4.27485 4.27564 4.28579 4.31058 Alpha virt. eigenvalues -- 4.37302 4.40680 4.44637 4.50903 4.54850 Alpha virt. eigenvalues -- 4.57428 4.58998 5.20689 5.48163 5.82614 Alpha virt. eigenvalues -- 6.93493 7.05007 7.11844 7.21637 7.37536 Alpha virt. eigenvalues -- 23.81702 23.91742 23.97076 23.99700 24.02917 Alpha virt. eigenvalues -- 24.03459 24.15165 50.05489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.685196 0.014235 -0.022068 0.193451 -0.017328 -0.022698 2 C 0.014235 5.268552 0.154806 -0.171840 0.105009 -0.019925 3 C -0.022068 0.154806 5.492684 -0.014802 -0.031180 0.164228 4 C 0.193451 -0.171840 -0.014802 5.832877 -0.129443 -0.283954 5 C -0.017328 0.105009 -0.031180 -0.129443 5.652012 0.180681 6 C -0.022698 -0.019925 0.164228 -0.283954 0.180681 5.660523 7 H 0.012366 0.008302 -0.008086 0.025543 -0.024535 0.356021 8 H -0.063002 0.000958 0.007574 -0.012973 -0.033526 0.442569 9 O -0.037087 -0.027050 -0.022270 0.084803 0.153327 -0.082626 10 H 0.012914 0.001436 -0.017986 -0.025626 0.094027 0.006852 11 C -0.207425 0.048043 -0.116984 0.161073 -0.304247 -0.092528 12 H -0.001631 0.000070 0.002674 -0.036989 -0.024489 0.033120 13 H -0.000004 0.000402 -0.003010 0.034885 -0.099798 -0.025923 14 H -0.001174 -0.000501 -0.001972 -0.028797 0.031725 -0.016775 15 H 0.016884 -0.005436 -0.075188 0.464471 -0.048268 -0.006795 16 H -0.010907 0.013299 0.013935 0.345713 0.005989 0.018655 17 H -0.013686 -0.050882 0.460036 -0.066093 -0.003721 0.016450 18 H 0.016263 -0.034034 0.407059 -0.032891 0.002409 -0.007561 19 H -0.077959 0.470053 -0.085303 0.014019 0.011451 -0.001373 20 H -0.031977 0.398652 -0.033735 0.013577 -0.002592 0.011220 21 H 0.463790 -0.040697 -0.016722 0.010856 0.022521 -0.090819 22 H 0.401012 -0.033808 0.017692 -0.002846 -0.006712 -0.025880 7 8 9 10 11 12 1 C 0.012366 -0.063002 -0.037087 0.012914 -0.207425 -0.001631 2 C 0.008302 0.000958 -0.027050 0.001436 0.048043 0.000070 3 C -0.008086 0.007574 -0.022270 -0.017986 -0.116984 0.002674 4 C 0.025543 -0.012973 0.084803 -0.025626 0.161073 -0.036989 5 C -0.024535 -0.033526 0.153327 0.094027 -0.304247 -0.024489 6 C 0.356021 0.442569 -0.082626 0.006852 -0.092528 0.033120 7 H 0.591159 -0.038232 -0.005358 0.000396 -0.020957 -0.000315 8 H -0.038232 0.593633 0.007456 -0.000687 -0.006678 -0.000164 9 O -0.005358 0.007456 8.179752 0.240346 -0.003793 -0.011098 10 H 0.000396 -0.000687 0.240346 0.485066 -0.049768 0.002756 11 C -0.020957 -0.006678 -0.003793 -0.049768 5.789038 0.396526 12 H -0.000315 -0.000164 -0.011098 0.002756 0.396526 0.581415 13 H 0.004250 0.000107 -0.006131 0.000143 0.469593 -0.026838 14 H 0.000303 0.000950 0.007907 -0.000249 0.388197 -0.032670 15 H -0.000047 -0.002467 0.006558 0.000156 -0.007433 0.000306 16 H -0.000406 -0.000103 -0.013879 0.003098 -0.042322 0.004221 17 H -0.000032 -0.000399 -0.001907 0.001295 0.002158 0.000028 18 H 0.000134 -0.000044 -0.000528 -0.000097 0.001542 -0.000012 19 H -0.000061 0.000541 -0.000931 0.000053 0.005476 0.000001 20 H -0.000345 -0.000037 0.000389 -0.000003 0.001106 -0.000004 21 H -0.006495 0.007403 -0.003424 -0.000463 0.001668 -0.000008 22 H -0.004810 -0.008036 0.000054 0.000066 0.000946 0.000023 13 14 15 16 17 18 1 C -0.000004 -0.001174 0.016884 -0.010907 -0.013686 0.016263 2 C 0.000402 -0.000501 -0.005436 0.013299 -0.050882 -0.034034 3 C -0.003010 -0.001972 -0.075188 0.013935 0.460036 0.407059 4 C 0.034885 -0.028797 0.464471 0.345713 -0.066093 -0.032891 5 C -0.099798 0.031725 -0.048268 0.005989 -0.003721 0.002409 6 C -0.025923 -0.016775 -0.006795 0.018655 0.016450 -0.007561 7 H 0.004250 0.000303 -0.000047 -0.000406 -0.000032 0.000134 8 H 0.000107 0.000950 -0.002467 -0.000103 -0.000399 -0.000044 9 O -0.006131 0.007907 0.006558 -0.013879 -0.001907 -0.000528 10 H 0.000143 -0.000249 0.000156 0.003098 0.001295 -0.000097 11 C 0.469593 0.388197 -0.007433 -0.042322 0.002158 0.001542 12 H -0.026838 -0.032670 0.000306 0.004221 0.000028 -0.000012 13 H 0.548464 -0.030762 -0.000059 -0.000372 0.000001 0.000021 14 H -0.030762 0.553148 0.001489 0.000518 0.000005 -0.000002 15 H -0.000059 0.001489 0.586185 -0.040012 0.007694 -0.007749 16 H -0.000372 0.000518 -0.040012 0.616142 -0.007252 -0.005416 17 H 0.000001 0.000005 0.007694 -0.007252 0.580916 -0.040494 18 H 0.000021 -0.000002 -0.007749 -0.005416 -0.040494 0.613576 19 H -0.000001 -0.000016 0.000642 -0.000171 0.008078 -0.007605 20 H -0.000004 0.000001 0.000025 -0.000385 -0.006821 -0.004909 21 H -0.000007 -0.000002 -0.000472 -0.000036 0.000684 -0.000073 22 H -0.000004 0.000007 -0.000056 0.000138 -0.000110 -0.000395 19 20 21 22 1 C -0.077959 -0.031977 0.463790 0.401012 2 C 0.470053 0.398652 -0.040697 -0.033808 3 C -0.085303 -0.033735 -0.016722 0.017692 4 C 0.014019 0.013577 0.010856 -0.002846 5 C 0.011451 -0.002592 0.022521 -0.006712 6 C -0.001373 0.011220 -0.090819 -0.025880 7 H -0.000061 -0.000345 -0.006495 -0.004810 8 H 0.000541 -0.000037 0.007403 -0.008036 9 O -0.000931 0.000389 -0.003424 0.000054 10 H 0.000053 -0.000003 -0.000463 0.000066 11 C 0.005476 0.001106 0.001668 0.000946 12 H 0.000001 -0.000004 -0.000008 0.000023 13 H -0.000001 -0.000004 -0.000007 -0.000004 14 H -0.000016 0.000001 -0.000002 0.000007 15 H 0.000642 0.000025 -0.000472 -0.000056 16 H -0.000171 -0.000385 -0.000036 0.000138 17 H 0.008078 -0.006821 0.000684 -0.000110 18 H -0.007605 -0.004909 -0.000073 -0.000395 19 H 0.609999 -0.040629 0.007542 -0.007381 20 H -0.040629 0.609978 -0.007105 -0.004890 21 H 0.007542 -0.007105 0.566849 -0.039283 22 H -0.007381 -0.004890 -0.039283 0.614318 Mulliken charges: 1 1 C -0.309165 2 C -0.099645 3 C -0.271381 4 C -0.375015 5 C 0.466688 6 C -0.213463 7 H 0.111205 8 H 0.105158 9 O -0.464510 10 H 0.246273 11 C -0.413232 12 H 0.113078 13 H 0.135047 14 H 0.128669 15 H 0.109571 16 H 0.099553 17 H 0.114052 18 H 0.100807 19 H 0.093574 20 H 0.098489 21 H 0.124292 22 H 0.099956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084917 2 C 0.092418 3 C -0.056521 4 C -0.165892 5 C 0.466688 6 C 0.002900 9 O -0.218238 11 C -0.036439 APT charges: 1 1 C 0.091688 2 C 0.107086 3 C 0.091177 4 C 0.042061 5 C 0.456687 6 C 0.061364 7 H -0.035568 8 H -0.031978 9 O -0.607322 10 H 0.225850 11 C 0.004888 12 H -0.031644 13 H -0.014235 14 H -0.008207 15 H -0.034997 16 H -0.057101 17 H -0.028252 18 H -0.053844 19 H -0.050432 20 H -0.051069 21 H -0.022441 22 H -0.053710 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015537 2 C 0.005585 3 C 0.009081 4 C -0.050036 5 C 0.456687 6 C -0.006183 9 O -0.381472 11 C -0.049198 Electronic spatial extent (au): = 987.6492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3820 Y= 1.0268 Z= -0.9447 Tot= 1.4466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3765 YY= -51.4997 ZZ= -53.3364 XY= 1.9915 XZ= 0.2546 YZ= 2.4031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6943 YY= 0.5712 ZZ= -1.2655 XY= 1.9915 XZ= 0.2546 YZ= 2.4031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6233 YYY= -0.1954 ZZZ= 3.5444 XYY= 3.5784 XXY= 3.1131 XXZ= 5.7132 XZZ= 2.0374 YZZ= 4.5648 YYZ= 3.8140 XYZ= 4.2016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -762.1504 YYYY= -385.9531 ZZZZ= -220.1457 XXXY= 5.2688 XXXZ= 12.1000 YYYX= 1.2838 YYYZ= 1.7657 ZZZX= 9.1336 ZZZY= 9.3672 XXYY= -186.4477 XXZZ= -161.3909 YYZZ= -101.7581 XXYZ= 7.0221 YYXZ= 7.9987 ZZXY= 7.8545 N-N= 4.202573099372D+02 E-N=-1.655873975630D+03 KE= 3.489202950757D+02 Exact polarizability: 94.756 0.508 85.915 -1.047 0.525 78.847 Approx polarizability: 118.681 1.287 118.966 0.590 0.727 121.032 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 --- -9.0088 -1.7664 0.0006 0.0009 0.0012 17.8796 Low frequencies --- 142.4551 206.0872 245.4023 Diagonal vibrational polarizability: 36.0816594 10.6784698 6.2541535 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 -- 142.4544 206.0864 245.4021 Red. masses -- 2.8715 2.1834 1.0305 Frc consts -- 0.0343 0.0546 0.0366 IR Inten -- 2.4376 0.7412 1.6208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.02 -0.06 -0.05 -0.15 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.20 0.00 0.04 0.00 -0.00 -0.00 -0.00 3 6 -0.06 -0.02 -0.01 0.06 -0.05 0.16 0.00 -0.00 -0.00 4 6 -0.01 0.02 0.14 -0.02 -0.03 -0.05 -0.01 -0.01 -0.02 5 6 0.00 -0.00 0.06 -0.00 0.01 -0.00 -0.00 0.00 0.00 6 6 -0.01 -0.02 0.14 0.02 -0.03 0.05 0.01 -0.01 0.02 7 1 -0.04 0.02 0.28 -0.01 0.01 0.19 0.00 0.01 0.06 8 1 0.09 -0.15 0.15 0.17 -0.12 0.05 0.03 -0.04 0.02 9 8 0.19 -0.00 0.04 -0.00 0.16 0.00 -0.00 0.02 0.00 10 1 0.11 0.07 -0.01 -0.04 0.21 -0.08 0.11 -0.04 -0.02 11 6 -0.08 -0.00 -0.13 0.00 -0.06 0.00 -0.00 0.00 0.00 12 1 -0.04 -0.00 -0.21 0.00 -0.03 -0.08 0.19 -0.27 0.46 13 1 -0.04 -0.00 -0.21 -0.00 -0.03 0.10 -0.19 -0.28 -0.45 14 1 -0.23 -0.01 -0.12 0.01 -0.17 0.00 0.01 0.58 0.00 15 1 0.08 0.14 0.14 -0.18 -0.12 -0.05 -0.04 -0.05 -0.03 16 1 -0.04 -0.01 0.27 0.02 -0.00 -0.20 -0.01 0.01 -0.07 17 1 -0.20 -0.12 0.00 0.23 -0.26 0.16 0.02 -0.01 -0.00 18 1 -0.02 0.01 0.00 0.04 0.03 0.39 -0.00 -0.00 0.01 19 1 0.25 0.00 -0.23 -0.01 0.20 0.00 -0.00 0.00 -0.00 20 1 -0.09 -0.00 -0.42 0.00 0.02 0.01 -0.00 -0.00 -0.00 21 1 -0.21 0.11 -0.01 -0.22 -0.26 -0.16 -0.02 -0.01 -0.00 22 1 -0.03 -0.00 -0.02 -0.03 0.02 -0.39 -0.00 -0.00 -0.01 4 5 6 A A A Frequencies -- 268.9788 290.0208 307.2297 Red. masses -- 1.0836 2.1543 2.4112 Frc consts -- 0.0462 0.1068 0.1341 IR Inten -- 98.1711 2.6303 6.2550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 -0.06 0.03 -0.01 -0.05 -0.03 -0.12 2 6 -0.01 -0.02 -0.01 -0.02 0.07 0.01 -0.14 -0.01 0.10 3 6 -0.01 -0.02 -0.00 0.04 0.03 -0.01 -0.07 0.02 -0.11 4 6 -0.01 0.02 -0.00 -0.02 -0.10 -0.08 -0.00 -0.03 0.01 5 6 -0.00 0.02 0.01 0.00 -0.06 0.01 0.04 0.01 0.07 6 6 -0.01 0.03 -0.01 0.00 -0.09 0.07 -0.00 0.06 -0.02 7 1 0.00 0.01 -0.06 -0.07 -0.06 0.23 -0.05 -0.00 -0.08 8 1 -0.03 0.07 -0.02 0.08 -0.23 0.08 0.07 0.16 -0.03 9 8 -0.01 0.04 0.01 0.02 -0.10 0.01 0.18 0.00 0.05 10 1 0.85 -0.47 -0.11 0.23 -0.24 0.01 0.00 0.14 0.02 11 6 -0.00 -0.03 0.03 0.01 0.21 0.01 0.04 -0.03 0.04 12 1 0.00 -0.00 -0.04 -0.23 0.36 0.03 0.07 -0.05 0.04 13 1 -0.01 -0.01 0.09 0.24 0.35 -0.00 -0.00 -0.05 0.05 14 1 0.01 -0.10 0.03 0.02 0.23 0.01 0.04 -0.04 0.04 15 1 -0.00 0.02 -0.00 -0.09 -0.28 -0.09 0.09 -0.10 0.00 16 1 -0.03 0.02 0.02 0.05 -0.07 -0.27 -0.07 0.02 -0.02 17 1 0.01 -0.04 -0.00 0.09 0.04 -0.01 -0.15 0.25 -0.13 18 1 -0.03 -0.02 0.02 0.08 0.06 -0.01 -0.02 -0.03 -0.32 19 1 -0.01 -0.02 -0.01 -0.05 0.10 0.01 -0.47 -0.00 0.14 20 1 -0.01 -0.02 -0.01 -0.01 0.09 0.04 -0.02 -0.01 0.39 21 1 -0.01 -0.01 -0.00 -0.11 0.01 -0.01 -0.11 -0.25 -0.12 22 1 0.02 -0.02 -0.01 -0.09 0.07 -0.05 0.00 0.01 -0.32 7 8 9 A A A Frequencies -- 349.2517 420.9942 428.3656 Red. masses -- 2.3329 1.8759 2.4295 Frc consts -- 0.1677 0.1959 0.2627 IR Inten -- 4.7679 0.3308 2.2208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.06 0.04 0.03 0.00 -0.12 -0.08 0.05 2 6 -0.09 -0.00 -0.08 0.02 0.00 -0.04 -0.00 -0.04 0.00 3 6 -0.05 -0.08 0.06 0.04 -0.03 0.01 0.12 -0.09 -0.05 4 6 -0.07 -0.05 -0.04 -0.01 -0.09 -0.06 0.14 -0.03 0.05 5 6 0.03 -0.00 -0.05 0.02 -0.00 0.12 -0.00 -0.06 0.00 6 6 -0.07 0.05 -0.05 -0.01 0.09 -0.06 -0.13 -0.02 -0.05 7 1 -0.10 -0.02 -0.16 -0.01 -0.04 -0.37 -0.13 -0.13 -0.31 8 1 -0.17 0.12 -0.05 -0.10 0.41 -0.08 -0.28 0.20 -0.06 9 8 0.14 -0.01 -0.06 0.00 0.00 0.14 -0.00 0.13 0.01 10 1 -0.08 0.14 -0.08 -0.05 0.03 0.15 0.01 0.18 -0.14 11 6 0.12 -0.01 0.12 -0.08 0.00 -0.05 0.00 0.10 -0.00 12 1 0.06 -0.02 0.26 -0.02 0.00 -0.18 -0.16 0.17 0.10 13 1 0.04 -0.00 0.26 -0.01 -0.01 -0.19 0.17 0.16 -0.10 14 1 0.36 -0.01 0.10 -0.32 0.00 -0.03 0.00 0.23 -0.00 15 1 -0.16 -0.11 -0.04 -0.11 -0.41 -0.07 0.29 0.21 0.06 16 1 -0.10 0.01 -0.13 -0.01 0.02 -0.37 0.12 -0.12 0.32 17 1 0.03 -0.30 0.08 0.08 -0.09 0.01 0.11 -0.11 -0.05 18 1 -0.02 0.02 0.27 0.05 0.01 0.07 0.14 -0.07 -0.02 19 1 0.05 -0.00 -0.10 0.11 -0.00 -0.05 -0.01 -0.10 0.00 20 1 -0.13 -0.00 -0.19 -0.01 -0.00 -0.11 0.00 0.13 0.00 21 1 0.05 0.31 0.07 0.08 0.08 0.01 -0.12 -0.11 0.04 22 1 -0.02 -0.01 0.28 0.05 -0.00 0.06 -0.13 -0.06 0.01 10 11 12 A A A Frequencies -- 476.8665 494.3857 572.5152 Red. masses -- 2.4203 3.1649 2.0527 Frc consts -- 0.3243 0.4558 0.3964 IR Inten -- 6.7070 5.3326 1.9164 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.01 0.10 0.11 -0.06 -0.07 -0.04 0.05 2 6 0.17 0.01 0.02 -0.04 0.07 -0.01 0.02 0.00 0.03 3 6 -0.02 0.13 0.03 -0.09 0.06 0.05 -0.08 0.05 0.05 4 6 -0.06 0.02 -0.01 -0.04 -0.16 0.14 -0.03 -0.05 0.04 5 6 -0.11 -0.03 -0.00 0.02 -0.15 0.00 0.10 -0.00 -0.01 6 6 -0.04 -0.07 -0.06 0.07 -0.15 -0.12 -0.03 0.04 0.03 7 1 0.05 -0.09 -0.22 -0.06 -0.23 -0.11 -0.04 -0.04 -0.13 8 1 -0.13 0.08 -0.07 0.14 -0.09 -0.12 -0.16 0.14 0.03 9 8 0.12 0.02 -0.03 -0.04 0.15 0.02 -0.07 0.01 -0.00 10 1 0.05 0.12 -0.17 0.11 0.14 -0.23 -0.00 -0.06 0.07 11 6 -0.11 -0.00 0.11 0.02 -0.01 -0.02 0.20 -0.00 -0.09 12 1 -0.17 -0.00 0.22 -0.05 0.02 0.00 0.21 -0.00 -0.13 13 1 -0.15 0.01 0.20 0.11 0.01 -0.11 0.22 -0.00 -0.13 14 1 0.07 0.01 0.09 -0.03 0.05 -0.02 0.15 -0.00 -0.09 15 1 -0.16 -0.10 -0.01 -0.05 -0.01 0.14 -0.17 -0.14 0.04 16 1 0.07 -0.01 -0.16 0.04 -0.25 0.23 -0.03 0.01 -0.12 17 1 -0.10 0.34 0.01 -0.26 0.17 0.04 -0.23 0.30 0.04 18 1 -0.08 0.01 -0.20 0.08 0.08 -0.15 -0.02 -0.04 -0.24 19 1 0.44 0.02 -0.01 -0.12 0.14 0.00 0.35 0.00 -0.02 20 1 0.05 -0.02 -0.26 -0.00 -0.10 0.08 -0.12 -0.01 -0.30 21 1 0.00 -0.25 0.00 0.31 0.33 -0.06 -0.22 -0.28 0.04 22 1 -0.10 0.02 -0.13 -0.03 0.08 0.24 -0.02 0.03 -0.23 13 14 15 A A A Frequencies -- 717.7327 778.6707 835.4926 Red. masses -- 3.4211 1.5299 2.9082 Frc consts -- 1.0383 0.5465 1.1961 IR Inten -- 1.1868 0.3201 4.1132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.00 -0.07 -0.05 -0.05 0.00 0.18 -0.06 2 6 -0.00 0.00 -0.02 -0.00 -0.05 -0.00 0.20 -0.00 0.10 3 6 -0.06 0.10 -0.01 0.07 -0.04 0.05 0.00 -0.18 -0.05 4 6 -0.04 0.22 -0.11 0.06 0.02 0.07 -0.11 -0.01 -0.04 5 6 0.02 -0.01 0.03 -0.00 0.08 -0.01 -0.02 -0.00 -0.05 6 6 -0.03 -0.22 -0.09 -0.06 0.00 -0.08 -0.11 0.02 -0.04 7 1 -0.04 -0.24 -0.13 -0.06 0.15 0.26 -0.30 0.02 0.23 8 1 -0.03 -0.17 -0.10 0.17 -0.28 -0.06 0.00 -0.20 -0.02 9 8 0.03 -0.00 0.19 0.00 0.01 0.01 0.02 -0.00 0.11 10 1 0.01 0.04 0.14 0.02 -0.01 0.05 0.02 0.02 0.04 11 6 0.13 -0.00 -0.05 0.00 0.02 -0.00 0.04 -0.00 -0.03 12 1 0.16 0.00 -0.13 0.09 -0.02 -0.04 0.02 -0.00 0.01 13 1 0.19 -0.00 -0.15 -0.09 -0.02 0.04 0.03 0.00 0.00 14 1 0.00 0.00 -0.04 0.01 -0.04 -0.00 0.11 0.00 -0.03 15 1 -0.00 0.22 -0.11 -0.17 -0.27 0.06 -0.00 0.20 -0.03 16 1 -0.04 0.21 -0.08 0.06 0.15 -0.28 -0.31 0.00 0.22 17 1 0.16 -0.16 0.00 -0.19 0.26 0.04 0.04 0.01 -0.07 18 1 -0.28 0.11 0.32 0.10 -0.16 -0.31 -0.16 -0.33 -0.19 19 1 -0.11 -0.00 -0.01 -0.00 0.08 -0.00 0.21 0.00 0.10 20 1 0.03 -0.00 0.06 -0.00 0.05 -0.00 0.20 -0.00 0.09 21 1 0.14 0.12 0.00 0.20 0.26 -0.04 0.04 -0.00 -0.07 22 1 -0.26 -0.08 0.28 -0.12 -0.17 0.34 -0.15 0.32 -0.19 16 17 18 A A A Frequencies -- 862.9568 877.8075 911.5923 Red. masses -- 1.5477 2.1696 2.3541 Frc consts -- 0.6791 0.9850 1.1526 IR Inten -- 4.8989 2.0469 23.5021 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.06 -0.06 0.07 0.05 -0.06 0.02 2 6 0.12 -0.00 -0.08 0.00 0.13 -0.00 -0.01 -0.01 -0.06 3 6 0.01 -0.01 -0.01 0.06 -0.06 -0.08 0.03 0.08 -0.00 4 6 -0.04 0.04 0.08 -0.11 -0.09 0.05 -0.02 -0.07 0.04 5 6 -0.01 0.00 0.03 -0.00 0.12 -0.01 -0.12 -0.00 -0.14 6 6 -0.04 -0.04 0.08 0.10 -0.09 -0.05 -0.04 0.08 0.01 7 1 0.01 -0.13 -0.20 0.27 -0.04 -0.17 0.12 0.20 0.07 8 1 -0.23 0.19 0.07 -0.01 -0.00 -0.05 -0.10 -0.07 0.02 9 8 -0.02 0.00 -0.06 0.00 -0.00 0.00 0.00 -0.01 0.17 10 1 -0.01 -0.02 -0.02 -0.00 -0.05 0.13 0.03 0.04 0.01 11 6 0.03 -0.00 -0.01 -0.00 0.07 -0.01 0.02 0.00 -0.13 12 1 0.03 -0.00 0.01 0.37 -0.14 -0.12 -0.10 -0.04 0.23 13 1 0.03 0.00 0.01 -0.39 -0.12 0.15 -0.14 0.04 0.24 14 1 0.06 -0.00 -0.01 0.02 -0.16 -0.01 0.64 -0.01 -0.17 15 1 -0.23 -0.19 0.07 0.01 -0.00 0.05 -0.06 -0.03 0.04 16 1 0.02 0.11 -0.20 -0.28 -0.03 0.18 0.16 -0.17 0.01 17 1 -0.20 -0.13 0.00 0.08 -0.11 -0.07 0.01 -0.07 0.00 18 1 -0.04 -0.04 -0.01 0.20 0.05 -0.02 0.16 0.18 0.08 19 1 -0.44 0.01 -0.01 0.00 0.05 0.00 -0.17 -0.06 -0.04 20 1 0.35 -0.00 0.45 0.01 0.36 -0.00 0.06 -0.02 0.10 21 1 -0.20 0.15 -0.00 -0.06 -0.10 0.07 0.01 -0.05 0.01 22 1 -0.04 0.03 0.00 -0.22 0.05 0.03 0.18 -0.11 -0.03 19 20 21 A A A Frequencies -- 942.7920 977.3045 984.6685 Red. masses -- 1.4259 2.2462 1.5548 Frc consts -- 0.7467 1.2640 0.8882 IR Inten -- 3.6589 19.0051 2.6568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.02 -0.11 -0.06 -0.01 -0.04 0.06 2 6 -0.00 0.02 -0.01 0.08 0.01 0.03 -0.01 0.08 -0.01 3 6 0.05 -0.04 0.06 -0.01 0.10 -0.07 0.02 -0.05 -0.05 4 6 -0.06 0.01 -0.08 -0.10 -0.09 0.02 -0.05 0.06 0.05 5 6 -0.01 -0.02 -0.02 -0.07 -0.00 0.14 -0.00 -0.06 -0.01 6 6 0.06 0.02 0.08 -0.08 0.10 0.01 0.06 0.06 -0.05 7 1 0.13 -0.04 -0.18 -0.11 0.17 0.21 0.15 0.18 0.10 8 1 0.02 0.30 0.06 0.30 0.08 0.01 0.20 -0.07 -0.04 9 8 0.00 -0.01 0.02 -0.00 -0.00 -0.08 -0.00 0.00 0.01 10 1 -0.01 -0.02 0.05 -0.00 -0.00 -0.09 0.00 0.05 -0.15 11 6 -0.00 -0.03 -0.01 0.09 -0.01 -0.02 0.00 -0.10 0.01 12 1 -0.14 0.03 0.07 0.10 0.01 -0.07 -0.38 0.12 0.10 13 1 0.10 0.04 -0.01 0.16 0.01 -0.09 0.41 0.10 -0.15 14 1 0.07 0.05 -0.02 0.01 0.01 -0.01 -0.03 0.16 0.01 15 1 -0.06 0.32 -0.06 0.27 -0.09 0.02 -0.26 -0.04 0.05 16 1 -0.11 -0.07 0.20 -0.14 -0.13 0.21 -0.13 0.18 -0.12 17 1 0.05 0.34 0.03 0.32 -0.12 -0.05 -0.15 -0.15 -0.04 18 1 0.01 -0.19 -0.26 -0.09 0.18 0.26 0.05 -0.02 -0.02 19 1 -0.02 0.39 -0.01 0.07 0.01 0.03 -0.02 -0.10 -0.00 20 1 0.00 0.05 0.01 0.08 0.03 0.02 0.00 0.42 0.00 21 1 -0.05 0.33 -0.03 0.33 0.12 -0.05 0.10 -0.17 0.05 22 1 0.04 -0.21 0.26 -0.09 -0.19 0.29 -0.00 -0.01 -0.03 22 23 24 A A A Frequencies -- 1024.7633 1053.3970 1080.5876 Red. masses -- 1.6193 1.8776 2.0226 Frc consts -- 1.0019 1.2276 1.3915 IR Inten -- 2.3370 9.8982 0.0106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.01 0.10 0.03 -0.05 0.12 -0.09 0.01 2 6 0.04 0.01 0.06 -0.10 0.01 0.04 0.00 0.17 -0.00 3 6 -0.10 -0.04 -0.01 0.09 -0.04 -0.05 -0.12 -0.09 -0.00 4 6 0.10 0.01 0.00 -0.03 0.09 0.06 0.09 -0.01 -0.02 5 6 -0.03 0.00 0.04 -0.02 0.01 0.09 0.00 0.02 -0.00 6 6 0.10 -0.01 0.00 -0.04 -0.09 0.06 -0.09 -0.01 0.02 7 1 0.20 0.01 -0.10 -0.26 -0.29 -0.09 -0.05 0.03 0.04 8 1 0.26 0.22 -0.02 -0.00 0.14 0.04 -0.27 -0.16 0.04 9 8 -0.01 0.00 -0.01 -0.01 0.01 -0.04 0.00 0.00 0.00 10 1 0.00 -0.03 0.05 -0.01 -0.04 0.09 0.01 -0.00 -0.00 11 6 -0.03 -0.01 -0.09 -0.01 -0.01 -0.09 0.00 0.02 0.00 12 1 -0.16 -0.02 0.21 -0.12 -0.03 0.19 0.05 -0.01 -0.02 13 1 -0.07 0.05 0.17 -0.04 0.06 0.16 -0.04 -0.01 0.00 14 1 0.39 0.02 -0.11 0.39 0.01 -0.11 -0.02 -0.01 0.01 15 1 0.25 -0.22 -0.01 -0.01 -0.16 0.04 0.26 -0.15 -0.04 16 1 0.18 -0.00 -0.11 -0.26 0.29 -0.10 0.04 0.02 -0.04 17 1 -0.04 -0.12 -0.01 0.19 0.07 -0.05 -0.16 -0.08 -0.00 18 1 -0.35 -0.14 0.10 0.19 0.03 -0.04 -0.32 -0.20 -0.00 19 1 0.10 0.01 0.05 0.20 -0.01 0.00 -0.00 0.50 -0.01 20 1 -0.00 0.02 -0.03 -0.20 -0.00 -0.21 0.00 0.32 -0.00 21 1 -0.03 0.11 -0.01 0.22 -0.09 -0.05 0.16 -0.09 0.00 22 1 -0.35 0.14 0.10 0.17 -0.02 -0.05 0.32 -0.21 0.00 25 26 27 A A A Frequencies -- 1104.6487 1117.3231 1161.9337 Red. masses -- 1.5907 1.2049 1.7454 Frc consts -- 1.1437 0.8863 1.3884 IR Inten -- 21.4458 12.5685 10.1887 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 0.02 0.02 0.01 -0.06 -0.00 0.01 2 6 0.03 0.02 -0.01 -0.02 -0.01 0.00 0.03 -0.05 0.02 3 6 -0.05 0.03 0.00 0.01 -0.02 -0.01 0.01 0.06 -0.05 4 6 0.01 -0.06 -0.00 0.01 0.01 0.03 -0.05 0.01 0.07 5 6 0.13 0.10 -0.04 -0.10 0.03 0.01 0.16 -0.08 -0.04 6 6 -0.05 -0.02 -0.01 0.01 -0.02 -0.03 0.05 0.04 -0.04 7 1 0.06 0.06 0.00 0.37 0.20 -0.04 -0.17 -0.06 0.04 8 1 -0.13 -0.11 -0.00 -0.24 -0.15 -0.01 -0.13 -0.21 -0.02 9 8 0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 0.01 0.01 10 1 -0.03 -0.16 0.56 0.01 0.09 -0.30 0.00 0.05 -0.13 11 6 -0.06 -0.08 0.00 0.04 -0.03 0.01 -0.07 0.02 -0.01 12 1 -0.40 0.09 0.18 -0.01 0.03 -0.06 -0.06 -0.03 0.11 13 1 0.17 0.08 0.01 0.19 0.02 -0.12 -0.19 -0.01 0.13 14 1 0.03 0.15 -0.00 -0.05 0.05 0.01 0.04 -0.05 -0.01 15 1 0.09 -0.00 -0.00 0.26 -0.23 0.01 0.11 -0.20 0.06 16 1 -0.27 0.08 0.09 -0.21 0.17 -0.02 -0.20 0.14 -0.04 17 1 0.03 -0.03 0.00 0.25 0.13 -0.02 0.37 0.07 -0.05 18 1 0.20 0.19 0.05 0.06 0.00 -0.02 -0.32 -0.06 0.13 19 1 -0.03 0.05 0.00 0.02 0.25 -0.01 0.02 0.20 0.01 20 1 0.05 -0.29 0.05 -0.03 -0.35 -0.02 0.03 0.12 0.01 21 1 0.01 0.01 -0.00 -0.29 0.10 0.02 -0.31 0.18 0.02 22 1 -0.21 0.07 0.05 -0.06 0.09 -0.05 0.34 -0.25 0.02 28 29 30 A A A Frequencies -- 1194.4948 1211.0271 1286.1435 Red. masses -- 2.3913 1.4670 1.3327 Frc consts -- 2.0102 1.2676 1.2988 IR Inten -- 24.3110 7.5464 14.6967 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.13 0.00 0.05 -0.03 0.03 -0.03 0.05 2 6 -0.00 -0.03 -0.13 -0.02 -0.05 0.03 -0.02 0.03 0.01 3 6 0.03 0.01 0.12 0.04 0.02 -0.03 0.02 -0.03 -0.09 4 6 -0.03 -0.01 -0.09 -0.05 -0.02 0.05 -0.02 0.03 0.03 5 6 -0.02 0.01 0.20 -0.08 0.09 -0.03 0.02 -0.07 0.05 6 6 0.00 -0.01 -0.14 0.02 -0.05 -0.01 -0.03 0.03 -0.04 7 1 -0.15 0.02 0.17 0.02 -0.06 -0.06 0.07 0.14 0.08 8 1 0.16 -0.23 -0.12 -0.16 -0.05 -0.01 0.12 -0.02 -0.03 9 8 0.01 0.02 -0.05 0.02 0.02 -0.02 0.01 0.02 -0.02 10 1 -0.01 -0.06 0.19 -0.02 -0.12 0.45 -0.01 -0.07 0.25 11 6 -0.01 -0.01 -0.06 0.04 -0.06 0.03 -0.00 0.02 -0.01 12 1 -0.05 -0.04 0.12 -0.10 0.06 -0.06 0.07 -0.04 0.03 13 1 0.04 0.06 0.09 0.23 0.02 -0.14 -0.06 -0.00 0.04 14 1 0.26 0.01 -0.08 -0.10 0.10 0.03 0.02 -0.06 -0.01 15 1 0.25 0.08 -0.08 -0.01 -0.10 0.05 -0.43 0.17 0.05 16 1 -0.03 -0.10 0.17 0.39 -0.27 -0.00 0.34 -0.15 -0.07 17 1 -0.03 0.28 0.10 0.17 0.01 -0.03 0.14 -0.07 -0.09 18 1 -0.10 -0.17 -0.13 -0.32 -0.16 0.05 -0.08 -0.05 0.02 19 1 -0.27 0.03 -0.08 0.07 -0.02 0.01 0.03 0.45 -0.01 20 1 0.12 0.12 0.16 -0.06 0.31 -0.06 -0.05 -0.42 -0.04 21 1 -0.23 -0.21 0.13 -0.10 0.08 -0.02 -0.12 -0.03 0.05 22 1 0.20 0.04 -0.20 0.22 -0.07 -0.05 -0.13 0.09 -0.01 31 32 33 A A A Frequencies -- 1292.3752 1308.8718 1344.7887 Red. masses -- 1.3502 1.3245 1.3459 Frc consts -- 1.3287 1.3369 1.4341 IR Inten -- 4.7621 4.6809 7.0157 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.04 0.04 0.01 -0.07 -0.04 0.04 0.01 2 6 -0.03 0.00 -0.10 -0.04 -0.00 -0.00 0.01 0.03 0.01 3 6 0.02 -0.00 0.03 0.05 0.03 0.02 0.01 0.02 0.01 4 6 -0.03 0.01 0.05 -0.02 -0.01 -0.02 0.06 -0.02 0.00 5 6 0.03 -0.01 -0.10 0.07 -0.05 0.07 -0.05 -0.09 -0.04 6 6 -0.03 0.00 0.04 -0.04 0.01 0.02 -0.07 -0.05 -0.01 7 1 -0.01 -0.02 -0.02 0.49 0.31 -0.02 0.37 0.21 -0.03 8 1 0.23 0.20 0.02 -0.43 -0.21 0.05 0.34 0.19 -0.03 9 8 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.03 -0.01 10 1 -0.00 -0.00 0.02 -0.00 0.01 -0.02 -0.02 -0.10 0.38 11 6 0.00 0.00 0.03 -0.02 0.02 -0.02 0.01 0.03 0.02 12 1 -0.01 0.03 -0.04 0.03 -0.05 0.10 0.09 -0.01 -0.05 13 1 -0.03 -0.04 -0.04 -0.06 0.02 0.08 -0.05 -0.05 -0.08 14 1 -0.09 -0.01 0.03 0.04 -0.06 -0.02 -0.02 -0.10 0.01 15 1 0.18 -0.19 0.03 -0.10 0.10 -0.01 -0.07 -0.01 0.00 16 1 -0.01 0.02 -0.02 -0.00 -0.04 0.05 -0.36 0.22 0.03 17 1 0.39 0.28 0.00 -0.02 0.06 0.02 -0.02 0.00 0.01 18 1 -0.29 -0.21 -0.04 -0.28 -0.16 0.01 -0.13 -0.05 0.03 19 1 -0.18 0.03 -0.08 0.00 -0.32 -0.01 0.02 -0.19 0.01 20 1 0.03 -0.04 0.03 -0.06 0.19 -0.06 0.02 -0.08 0.02 21 1 0.39 -0.30 0.02 0.14 0.04 -0.07 -0.06 0.03 0.00 22 1 -0.30 0.22 -0.05 -0.22 0.13 0.01 0.39 -0.19 -0.06 34 35 36 A A A Frequencies -- 1369.5317 1374.4790 1380.4630 Red. masses -- 1.5562 1.4080 1.3943 Frc consts -- 1.7197 1.5673 1.5655 IR Inten -- 7.3220 2.1635 0.1994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.01 0.10 -0.02 -0.01 -0.04 0.07 0.01 2 6 0.00 0.04 0.01 -0.00 -0.08 0.01 0.00 -0.15 0.00 3 6 0.03 -0.04 0.02 -0.09 -0.04 0.02 0.03 0.06 -0.02 4 6 -0.12 0.10 -0.01 -0.00 0.04 0.00 -0.00 -0.02 -0.01 5 6 0.00 -0.11 -0.03 0.00 -0.06 -0.02 -0.00 -0.02 0.00 6 6 0.03 0.05 0.00 -0.05 0.01 -0.00 0.00 -0.02 0.01 7 1 0.04 0.03 -0.02 0.08 0.10 0.03 0.18 0.09 0.02 8 1 -0.17 -0.13 0.02 0.17 0.08 -0.01 -0.09 0.05 0.01 9 8 0.01 0.03 -0.01 0.01 0.02 -0.01 0.00 0.00 -0.00 10 1 -0.01 -0.09 0.32 -0.01 -0.05 0.17 0.00 -0.01 0.04 11 6 -0.01 0.03 0.02 -0.00 0.03 0.01 -0.00 0.01 0.00 12 1 0.07 -0.03 0.01 0.07 -0.02 -0.01 0.02 -0.01 0.01 13 1 -0.01 -0.03 -0.12 -0.03 -0.02 -0.05 0.00 -0.00 -0.02 14 1 0.02 -0.15 0.01 0.01 -0.09 0.01 0.01 -0.03 0.00 15 1 0.56 -0.35 -0.05 0.07 -0.06 -0.01 0.08 0.04 -0.02 16 1 0.23 -0.12 -0.01 0.06 0.01 -0.04 -0.15 0.08 -0.01 17 1 -0.29 -0.06 0.03 0.23 0.18 -0.00 -0.31 -0.24 0.01 18 1 0.25 0.06 -0.05 0.36 0.23 0.01 0.06 0.10 0.03 19 1 0.05 -0.08 0.01 0.03 0.05 0.00 -0.00 0.68 -0.01 20 1 0.01 -0.23 0.03 0.01 0.58 0.00 0.01 0.24 -0.00 21 1 0.13 0.00 -0.02 -0.34 0.21 0.01 0.34 -0.25 -0.01 22 1 0.03 -0.06 0.01 -0.23 0.18 -0.03 -0.00 0.07 -0.05 37 38 39 A A A Frequencies -- 1386.4362 1401.8374 1411.6701 Red. masses -- 1.4822 1.5437 1.3059 Frc consts -- 1.6787 1.7873 1.5332 IR Inten -- 3.4716 15.5873 2.8704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.01 -0.02 0.04 0.00 0.02 -0.03 -0.00 2 6 0.05 0.00 -0.02 0.01 0.01 0.00 -0.01 -0.00 -0.00 3 6 -0.12 -0.06 0.00 -0.02 -0.02 -0.01 0.01 0.02 -0.00 4 6 0.05 0.02 0.01 -0.06 0.01 0.01 0.05 -0.02 0.00 5 6 -0.03 -0.03 0.04 0.11 0.07 0.00 -0.05 -0.03 -0.02 6 6 0.06 0.01 0.01 -0.08 -0.07 0.00 0.06 0.05 -0.00 7 1 0.08 0.02 -0.00 0.28 0.13 -0.05 -0.24 -0.11 0.06 8 1 -0.34 -0.13 0.03 0.24 0.13 -0.02 -0.20 -0.07 0.02 9 8 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.01 10 1 -0.01 -0.02 0.09 0.01 0.08 -0.28 -0.01 -0.04 0.17 11 6 0.00 0.01 -0.01 -0.11 -0.02 0.03 -0.09 0.02 0.06 12 1 0.04 -0.03 0.04 0.27 -0.16 -0.19 0.31 -0.13 -0.26 13 1 0.01 0.02 0.01 0.33 0.19 -0.14 0.30 0.09 -0.36 14 1 0.01 -0.04 -0.01 0.40 0.07 -0.01 0.47 -0.11 0.00 15 1 -0.26 0.07 0.02 0.10 0.03 0.00 -0.14 -0.01 0.01 16 1 0.10 -0.01 -0.02 0.29 -0.17 -0.06 -0.24 0.12 0.07 17 1 0.50 0.23 -0.03 0.06 0.00 -0.01 -0.01 -0.00 0.00 18 1 0.29 0.16 -0.04 0.11 0.04 -0.03 -0.14 -0.05 0.03 19 1 -0.11 -0.04 -0.00 0.05 -0.00 0.00 -0.05 -0.00 -0.00 20 1 0.07 0.03 0.02 0.03 -0.04 0.04 -0.03 0.01 -0.04 21 1 0.45 -0.15 -0.03 0.03 -0.06 -0.00 -0.00 0.04 0.00 22 1 0.21 -0.13 -0.05 0.24 -0.11 -0.01 -0.20 0.09 0.02 40 41 42 A A A Frequencies -- 1474.6328 1484.1461 1486.9004 Red. masses -- 1.0850 1.0952 1.0919 Frc consts -- 1.3902 1.4213 1.4223 IR Inten -- 0.7770 2.9816 6.6940 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.02 -0.03 0.03 2 6 0.00 0.02 0.00 0.04 -0.00 0.02 -0.01 -0.00 -0.01 3 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.03 -0.05 -0.04 4 6 -0.02 -0.03 0.03 0.01 0.04 -0.03 -0.01 -0.02 0.01 5 6 0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.00 6 6 0.03 -0.04 -0.04 0.00 -0.04 -0.02 0.01 -0.01 -0.01 7 1 -0.07 0.14 0.49 -0.01 0.12 0.35 -0.02 0.02 0.12 8 1 -0.26 0.44 -0.05 -0.15 0.34 -0.04 -0.06 0.11 -0.01 9 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.02 -0.04 0.01 -0.00 -0.01 11 6 0.00 0.02 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 12 1 -0.06 0.00 0.14 -0.07 0.10 -0.18 -0.00 0.00 -0.02 13 1 0.01 -0.03 -0.14 -0.13 -0.08 0.03 0.00 0.00 0.01 14 1 -0.00 -0.21 0.00 0.08 0.16 -0.00 0.00 0.03 -0.00 15 1 0.21 0.32 0.03 -0.18 -0.37 -0.04 0.07 0.15 0.01 16 1 0.04 0.10 -0.37 0.00 -0.13 0.40 0.01 0.04 -0.16 17 1 0.08 -0.10 0.01 -0.08 0.07 -0.01 -0.25 0.47 -0.05 18 1 0.01 -0.05 -0.13 0.02 0.04 0.09 -0.07 0.14 0.51 19 1 -0.03 -0.06 0.00 -0.34 0.01 0.06 0.09 0.01 -0.02 20 1 -0.01 -0.02 -0.03 -0.12 -0.01 -0.32 0.04 -0.02 0.09 21 1 -0.09 -0.10 -0.01 -0.02 0.01 0.00 0.20 0.34 0.03 22 1 -0.01 -0.05 0.13 0.02 -0.01 -0.01 0.05 0.09 -0.38 43 44 45 A A A Frequencies -- 1492.2030 1494.9593 1497.4204 Red. masses -- 1.0716 1.0639 1.0766 Frc consts -- 1.4058 1.4009 1.4223 IR Inten -- 1.2630 9.9177 8.5094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.01 0.03 -0.02 0.00 -0.00 -0.01 2 6 -0.04 0.00 -0.03 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 3 6 -0.00 -0.02 -0.01 0.01 -0.02 -0.02 -0.00 0.00 0.01 4 6 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.01 5 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.02 -0.05 -0.02 6 6 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.02 0.01 -0.01 7 1 0.02 0.04 0.06 -0.04 0.01 0.09 -0.03 0.04 0.13 8 1 -0.08 0.02 -0.00 -0.03 0.11 -0.01 -0.10 0.09 -0.00 9 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 10 1 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.12 11 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 -0.01 -0.04 -0.02 12 1 -0.19 0.23 -0.32 0.18 -0.25 0.39 0.30 -0.14 -0.27 13 1 -0.26 -0.22 -0.12 0.28 0.23 0.09 0.07 0.22 0.53 14 1 0.23 0.14 0.00 -0.25 -0.22 -0.00 -0.13 0.59 -0.00 15 1 -0.06 -0.03 -0.00 -0.12 -0.21 -0.02 0.10 0.07 0.00 16 1 0.01 -0.02 0.05 -0.03 -0.06 0.23 -0.04 0.07 -0.12 17 1 -0.03 0.15 -0.02 -0.11 0.22 -0.02 0.02 -0.04 0.01 18 1 -0.01 0.05 0.13 -0.04 0.07 0.24 0.01 -0.02 -0.06 19 1 0.41 -0.01 -0.07 0.15 0.01 -0.03 0.07 -0.02 -0.01 20 1 0.16 0.01 0.39 0.07 0.00 0.15 0.03 0.01 0.07 21 1 -0.10 -0.28 -0.03 -0.13 -0.27 -0.02 -0.03 -0.05 -0.01 22 1 -0.03 -0.08 0.29 -0.03 -0.08 0.28 -0.04 -0.01 0.07 46 47 48 A A A Frequencies -- 1505.2507 2991.5513 2996.9236 Red. masses -- 1.0981 1.0687 1.0600 Frc consts -- 1.4659 5.6351 5.6093 IR Inten -- 2.1447 30.1104 26.9297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.00 0.01 0.01 -0.00 -0.00 0.00 2 6 -0.05 -0.00 -0.02 -0.03 -0.00 -0.07 0.00 0.00 0.01 3 6 -0.01 0.03 0.02 0.00 -0.00 0.01 -0.01 0.01 -0.00 4 6 0.01 0.02 -0.02 -0.00 -0.01 0.00 -0.03 -0.05 0.03 5 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 7 1 -0.03 0.05 0.20 0.00 -0.01 0.00 -0.03 0.04 -0.02 8 1 -0.09 0.19 -0.02 -0.00 -0.00 -0.01 0.00 0.01 0.11 9 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 12 1 0.01 -0.04 0.08 -0.00 -0.01 -0.00 -0.06 -0.10 -0.03 13 1 0.04 0.03 0.00 -0.00 0.00 -0.00 -0.03 0.05 -0.02 14 1 -0.04 -0.06 -0.00 0.00 0.00 0.01 0.01 0.00 0.08 15 1 -0.13 -0.21 -0.02 -0.01 0.00 -0.07 -0.02 0.01 -0.57 16 1 -0.02 -0.06 0.24 0.04 0.07 0.03 0.38 0.61 0.26 17 1 0.13 -0.28 0.03 -0.00 -0.01 -0.12 -0.00 0.00 -0.03 18 1 0.02 -0.08 -0.29 -0.04 0.06 -0.02 0.08 -0.14 0.06 19 1 0.39 0.00 -0.06 0.10 0.01 0.92 -0.01 -0.00 -0.09 20 1 0.13 0.00 0.36 0.25 -0.00 -0.13 -0.04 -0.00 0.02 21 1 0.16 0.33 0.03 -0.00 0.01 -0.10 -0.00 0.00 -0.01 22 1 0.03 0.09 -0.35 -0.05 -0.07 -0.03 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 3012.6952 3017.4013 3020.3631 Red. masses -- 1.0524 1.0554 1.0630 Frc consts -- 5.6276 5.6618 5.7135 IR Inten -- 10.0951 42.3821 23.1298 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 2 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 3 6 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.01 -0.03 -0.03 4 6 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.03 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.01 -0.03 -0.04 -0.01 0.02 0.02 -0.01 0.02 0.02 7 1 -0.17 0.28 -0.13 0.10 -0.17 0.08 0.10 -0.16 0.08 8 1 0.02 0.04 0.64 -0.01 -0.02 -0.37 -0.01 -0.02 -0.38 9 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.00 12 1 0.24 0.38 0.13 0.25 0.39 0.13 0.16 0.25 0.08 13 1 0.14 -0.24 0.09 0.14 -0.25 0.09 0.08 -0.14 0.05 14 1 -0.03 -0.01 -0.33 -0.03 -0.01 -0.32 -0.01 -0.00 -0.15 15 1 -0.00 0.00 -0.09 0.00 -0.01 0.18 -0.01 0.02 -0.40 16 1 -0.02 -0.04 -0.01 0.11 0.19 0.07 -0.02 -0.03 -0.01 17 1 0.00 0.00 0.06 -0.01 -0.02 -0.37 0.02 0.02 0.54 18 1 -0.02 0.03 -0.01 0.15 -0.26 0.12 -0.19 0.32 -0.14 19 1 -0.00 -0.00 -0.01 0.01 0.00 0.03 -0.01 0.00 -0.03 20 1 0.02 -0.00 -0.01 -0.14 0.00 0.06 0.18 -0.00 -0.08 21 1 0.00 0.00 -0.04 -0.00 -0.00 -0.06 0.00 -0.00 0.05 22 1 -0.07 -0.12 -0.05 0.09 0.16 0.07 0.04 0.07 0.03 52 53 54 A A A Frequencies -- 3023.9591 3030.9761 3045.5928 Red. masses -- 1.0641 1.0929 1.0891 Frc consts -- 5.7328 5.9157 5.9521 IR Inten -- 22.0475 54.2962 59.0592 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.03 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 2 6 -0.02 0.00 0.02 -0.01 0.00 0.01 -0.06 0.00 0.04 3 6 -0.00 0.00 0.00 0.02 -0.03 0.00 -0.01 0.02 -0.01 4 6 -0.00 -0.01 -0.01 -0.02 -0.03 -0.06 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 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.01 7 1 -0.03 0.05 -0.02 -0.03 0.05 -0.02 0.01 -0.02 0.01 8 1 -0.00 -0.02 -0.21 0.00 0.00 0.06 0.00 0.01 0.10 9 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.03 0.04 0.01 -0.02 -0.04 -0.01 -0.01 -0.02 -0.01 13 1 0.02 -0.04 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 14 1 -0.00 -0.00 -0.04 -0.01 0.00 -0.07 0.00 0.00 0.00 15 1 0.00 -0.01 0.10 0.01 -0.03 0.60 0.00 -0.00 0.05 16 1 0.06 0.09 0.04 0.28 0.45 0.17 -0.02 -0.03 -0.01 17 1 -0.00 -0.00 -0.08 0.01 0.00 0.15 -0.00 0.00 -0.01 18 1 0.03 -0.06 0.03 -0.24 0.40 -0.17 0.17 -0.30 0.12 19 1 -0.02 -0.00 -0.08 -0.01 0.00 -0.06 -0.03 -0.00 -0.17 20 1 0.23 0.00 -0.10 0.12 -0.00 -0.05 0.77 -0.01 -0.34 21 1 0.02 -0.01 0.60 -0.00 0.00 -0.08 -0.00 -0.00 -0.03 22 1 -0.33 -0.56 -0.23 0.05 0.08 0.04 0.15 0.26 0.10 55 56 57 A A A Frequencies -- 3054.9536 3058.3620 3067.5874 Red. masses -- 1.0993 1.1029 1.1023 Frc consts -- 6.0448 6.0782 6.1114 IR Inten -- 34.6127 17.6287 52.2281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.00 0.00 0.01 -0.01 -0.02 -0.06 2 6 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.01 -0.00 -0.02 3 6 0.01 -0.01 0.03 -0.02 0.03 -0.07 -0.00 0.01 -0.02 4 6 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.03 -0.04 0.04 0.02 -0.03 0.03 -0.02 0.02 -0.04 7 1 -0.33 0.54 -0.23 -0.20 0.33 -0.14 0.19 -0.31 0.13 8 1 -0.00 -0.02 -0.21 -0.00 -0.02 -0.20 0.00 0.03 0.33 9 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 12 1 0.00 0.00 -0.00 -0.02 -0.03 -0.01 -0.07 -0.11 -0.03 13 1 0.02 -0.03 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 14 1 0.00 0.00 0.06 -0.00 0.00 -0.01 -0.01 0.00 -0.18 15 1 -0.00 0.01 -0.11 0.00 -0.01 0.22 0.00 -0.00 0.07 16 1 -0.03 -0.05 -0.02 0.04 0.06 0.02 0.01 0.02 0.01 17 1 -0.01 -0.02 -0.25 0.02 0.04 0.64 0.01 0.02 0.22 18 1 -0.10 0.16 -0.06 0.24 -0.41 0.16 0.06 -0.10 0.04 19 1 0.00 -0.00 0.04 0.02 0.01 0.16 0.03 -0.00 0.19 20 1 -0.01 0.00 0.01 -0.14 -0.00 0.06 -0.16 0.00 0.07 21 1 0.01 -0.02 0.40 -0.00 0.00 -0.08 0.02 -0.03 0.65 22 1 0.22 0.37 0.14 -0.01 -0.01 -0.00 0.17 0.28 0.10 58 59 60 A A A Frequencies -- 3075.3845 3096.3886 3810.4060 Red. masses -- 1.0979 1.1021 1.0661 Frc consts -- 6.1181 6.2255 9.1203 IR Inten -- 51.1797 30.8195 14.8763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.01 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 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 7 1 0.03 -0.05 0.02 -0.04 0.06 -0.03 0.00 0.00 0.00 8 1 0.00 0.01 0.10 -0.00 -0.01 -0.06 -0.00 -0.00 -0.00 9 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.05 -0.02 10 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.52 0.79 0.30 11 6 -0.01 -0.07 -0.05 0.03 -0.06 0.06 0.00 0.00 0.00 12 1 0.33 0.51 0.17 0.06 0.07 0.04 0.00 -0.00 -0.00 13 1 -0.21 0.32 -0.13 -0.40 0.65 -0.23 0.00 -0.00 -0.00 14 1 0.04 -0.01 0.61 -0.04 -0.01 -0.58 -0.00 0.00 0.00 15 1 0.00 -0.01 0.09 -0.00 0.00 -0.04 0.00 -0.00 0.00 16 1 0.03 0.05 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 0.07 0.00 -0.00 -0.02 -0.00 0.00 -0.00 18 1 0.02 -0.03 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 19 1 0.01 0.00 0.04 -0.00 0.00 -0.01 -0.00 0.00 0.00 20 1 -0.03 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 21 1 0.00 -0.01 0.12 -0.00 0.00 -0.03 0.00 -0.00 0.00 22 1 0.03 0.05 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 114.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 582.259486 1042.983356 1206.342940 X 0.999783 0.007507 -0.019437 Y -0.007085 0.999739 0.021704 Z 0.019595 -0.021561 0.999575 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14875 0.08304 0.07180 Rotational constants (GHZ): 3.09955 1.73036 1.49604 Zero-point vibrational energy 528357.0 (Joules/Mol) 126.28036 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 204.96 296.51 353.08 387.00 417.28 (Kelvin) 442.03 502.50 605.72 616.32 686.10 711.31 823.72 1032.66 1120.33 1202.09 1241.60 1262.97 1311.58 1356.47 1406.12 1416.72 1474.41 1515.60 1554.72 1589.34 1607.58 1671.76 1718.61 1742.40 1850.47 1859.44 1883.17 1934.85 1970.45 1977.57 1986.18 1994.77 2016.93 2031.08 2121.67 2135.36 2139.32 2146.95 2150.91 2154.45 2165.72 4304.18 4311.90 4334.60 4341.37 4345.63 4350.80 4360.90 4381.93 4395.40 4400.30 4413.57 4424.79 4455.01 5482.32 Zero-point correction= 0.201241 (Hartree/Particle) Thermal correction to Energy= 0.209533 Thermal correction to Enthalpy= 0.210477 Thermal correction to Gibbs Free Energy= 0.169465 Sum of electronic and zero-point Energies= -350.322069 Sum of electronic and thermal Energies= -350.313777 Sum of electronic and thermal Enthalpies= -350.312833 Sum of electronic and thermal Free Energies= -350.353844 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.484 33.441 86.316 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.084 Vibrational 129.706 27.479 18.120 Vibration 1 0.616 1.911 2.771 Vibration 2 0.641 1.831 2.078 Vibration 3 0.660 1.770 1.763 Vibration 4 0.673 1.730 1.603 Vibration 5 0.686 1.692 1.474 Vibration 6 0.697 1.660 1.377 Vibration 7 0.727 1.577 1.170 Vibration 8 0.783 1.425 0.889 Vibration 9 0.790 1.408 0.864 Vibration 10 0.833 1.301 0.719 Vibration 11 0.850 1.262 0.672 Vibration 12 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.112563D-77 -77.948604 -179.483295 Total V=0 0.412618D+15 14.615549 33.653544 Vib (Bot) 0.766849D-91 -91.115290 -209.800709 Vib (Bot) 1 0.142642D+01 0.154247 0.355168 Vib (Bot) 2 0.965250D+00 -0.015360 -0.035368 Vib (Bot) 3 0.797032D+00 -0.098524 -0.226860 Vib (Bot) 4 0.718873D+00 -0.143348 -0.330070 Vib (Bot) 5 0.659370D+00 -0.180871 -0.416471 Vib (Bot) 6 0.616463D+00 -0.210093 -0.483758 Vib (Bot) 7 0.528527D+00 -0.276933 -0.637662 Vib (Bot) 8 0.416765D+00 -0.380109 -0.875233 Vib (Bot) 9 0.407270D+00 -0.390118 -0.898279 Vib (Bot) 10 0.351660D+00 -0.453876 -1.045089 Vib (Bot) 11 0.334091D+00 -0.476135 -1.096341 Vib (Bot) 12 0.268154D+00 -0.571615 -1.316192 Vib (V=0) 0.281101D+02 1.448863 3.336130 Vib (V=0) 1 0.201151D+01 0.303523 0.698888 Vib (V=0) 2 0.158706D+01 0.200594 0.461886 Vib (V=0) 3 0.144088D+01 0.158629 0.365256 Vib (V=0) 4 0.137566D+01 0.138511 0.318933 Vib (V=0) 5 0.132751D+01 0.123037 0.283303 Vib (V=0) 6 0.129374D+01 0.111848 0.257539 Vib (V=0) 7 0.122756D+01 0.089042 0.205027 Vib (V=0) 8 0.115092D+01 0.061044 0.140559 Vib (V=0) 9 0.114488D+01 0.058760 0.135299 Vib (V=0) 10 0.111128D+01 0.045824 0.105514 Vib (V=0) 11 0.110135D+01 0.041924 0.096533 Vib (V=0) 12 0.106737D+01 0.028314 0.065196 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479080D+08 7.680408 17.684793 Rotational 0.306392D+06 5.486278 12.632622 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005045 0.000044542 -0.000003340 2 6 0.000017446 -0.000023361 0.000003608 3 6 -0.000018042 0.000003617 -0.000007495 4 6 0.000034101 0.000021331 -0.000137170 5 6 -0.000226204 0.000058183 0.000080232 6 6 0.000163273 -0.000002255 0.000035164 7 1 -0.000021712 0.000014512 0.000015805 8 1 0.000003220 -0.000002933 0.000000502 9 8 0.000112846 -0.000095080 0.000054684 10 1 -0.000078705 0.000039081 -0.000047269 11 6 -0.000008348 -0.000078105 0.000030468 12 1 0.000007088 0.000028252 -0.000007824 13 1 0.000008273 0.000038180 -0.000010785 14 1 0.000027337 0.000020330 -0.000029865 15 1 -0.000005164 -0.000014972 0.000030022 16 1 -0.000017253 0.000003019 0.000010006 17 1 -0.000001679 -0.000015055 0.000014711 18 1 0.000015811 -0.000015059 -0.000000827 19 1 -0.000000634 0.000005806 -0.000006920 20 1 -0.000001367 0.000017823 -0.000000722 21 1 -0.000013138 -0.000020892 -0.000005672 22 1 0.000007897 -0.000026965 -0.000017312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226204 RMS 0.000049938 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136778 RMS 0.000022107 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 --- 0.00244 0.00279 0.00428 0.00448 0.00542 Eigenvalues --- 0.01487 0.01709 0.03581 0.03714 0.03804 Eigenvalues --- 0.03851 0.03917 0.04009 0.04124 0.04480 Eigenvalues --- 0.04494 0.04770 0.05295 0.05625 0.06077 Eigenvalues --- 0.06424 0.06928 0.07089 0.07301 0.07677 Eigenvalues --- 0.07940 0.08095 0.08213 0.10068 0.11014 Eigenvalues --- 0.12081 0.12200 0.13910 0.14930 0.15996 Eigenvalues --- 0.17928 0.19300 0.21375 0.23375 0.23908 Eigenvalues --- 0.24558 0.26638 0.26872 0.27071 0.28379 Eigenvalues --- 0.31836 0.31943 0.32336 0.32386 0.32631 Eigenvalues --- 0.32671 0.32766 0.33006 0.33190 0.33327 Eigenvalues --- 0.33413 0.33488 0.33845 0.34344 0.52256 Angle between quadratic step and forces= 74.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00117872 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89599 -0.00000 0.00000 0.00003 0.00003 2.89603 R2 2.89618 -0.00000 0.00000 0.00002 0.00002 2.89620 R3 2.06646 0.00001 0.00000 0.00005 0.00005 2.06652 R4 2.06747 -0.00000 0.00000 -0.00001 -0.00001 2.06746 R5 2.89609 -0.00001 0.00000 -0.00001 -0.00001 2.89607 R6 2.07421 0.00000 0.00000 0.00002 0.00002 2.07423 R7 2.06729 -0.00001 0.00000 -0.00005 -0.00005 2.06724 R8 2.89575 0.00002 0.00000 0.00012 0.00012 2.89587 R9 2.06757 0.00001 0.00000 -0.00000 -0.00000 2.06756 R10 2.06746 -0.00000 0.00000 -0.00000 -0.00000 2.06746 R11 2.91159 -0.00009 0.00000 -0.00040 -0.00040 2.91119 R12 2.07153 -0.00000 0.00000 0.00003 0.00003 2.07156 R13 2.07249 -0.00001 0.00000 -0.00009 -0.00009 2.07240 R14 2.90188 -0.00014 0.00000 -0.00069 -0.00069 2.90119 R15 2.72854 0.00006 0.00000 0.00046 0.00046 2.72900 R16 2.88954 0.00003 0.00000 -0.00002 -0.00002 2.88952 R17 2.06643 -0.00002 0.00000 -0.00006 -0.00006 2.06637 R18 2.07044 -0.00000 0.00000 0.00002 0.00002 2.07046 R19 1.82235 -0.00009 0.00000 -0.00019 -0.00019 1.82216 R20 2.06889 0.00000 0.00000 0.00005 0.00005 2.06894 R21 2.06333 0.00001 0.00000 0.00006 0.00006 2.06339 R22 2.06489 -0.00001 0.00000 0.00000 0.00000 2.06490 A1 1.94611 -0.00002 0.00000 -0.00023 -0.00023 1.94588 A2 1.91020 -0.00000 0.00000 0.00000 0.00000 1.91020 A3 1.92506 0.00001 0.00000 0.00021 0.00021 1.92527 A4 1.90357 0.00001 0.00000 0.00016 0.00016 1.90373 A5 1.91151 0.00001 0.00000 0.00014 0.00014 1.91165 A6 1.86552 -0.00002 0.00000 -0.00028 -0.00028 1.86524 A7 1.93898 -0.00001 0.00000 -0.00007 -0.00007 1.93892 A8 1.90964 0.00000 0.00000 -0.00015 -0.00015 1.90950 A9 1.92421 0.00000 0.00000 0.00012 0.00012 1.92433 A10 1.90794 0.00000 0.00000 -0.00002 -0.00002 1.90792 A11 1.92257 0.00001 0.00000 0.00014 0.00014 1.92271 A12 1.85869 -0.00000 0.00000 -0.00003 -0.00003 1.85866 A13 1.94338 -0.00002 0.00000 -0.00011 -0.00011 1.94327 A14 1.90622 0.00000 0.00000 0.00006 0.00006 1.90628 A15 1.92712 0.00002 0.00000 0.00014 0.00014 1.92726 A16 1.90654 0.00002 0.00000 0.00003 0.00003 1.90657 A17 1.91393 -0.00000 0.00000 0.00001 0.00001 1.91393 A18 1.86488 -0.00001 0.00000 -0.00013 -0.00013 1.86475 A19 1.97171 0.00001 0.00000 -0.00029 -0.00029 1.97142 A20 1.91210 -0.00002 0.00000 -0.00025 -0.00025 1.91185 A21 1.92800 -0.00001 0.00000 -0.00009 -0.00009 1.92790 A22 1.89103 0.00002 0.00000 0.00047 0.00047 1.89150 A23 1.90271 0.00000 0.00000 0.00018 0.00018 1.90289 A24 1.85423 -0.00000 0.00000 0.00002 0.00002 1.85425 A25 1.92407 0.00002 0.00000 0.00012 0.00012 1.92419 A26 1.91966 -0.00003 0.00000 -0.00054 -0.00054 1.91912 A27 1.93696 0.00001 0.00000 0.00026 0.00026 1.93723 A28 1.83792 0.00001 0.00000 0.00019 0.00019 1.83811 A29 1.93544 -0.00002 0.00000 0.00015 0.00015 1.93559 A30 1.90727 -0.00001 0.00000 -0.00021 -0.00021 1.90706 A31 1.97211 0.00002 0.00000 -0.00006 -0.00006 1.97205 A32 1.92886 -0.00002 0.00000 0.00005 0.00005 1.92891 A33 1.91246 0.00000 0.00000 -0.00019 -0.00019 1.91226 A34 1.89257 0.00001 0.00000 0.00039 0.00039 1.89297 A35 1.88584 -0.00001 0.00000 -0.00007 -0.00007 1.88577 A36 1.86865 -0.00000 0.00000 -0.00012 -0.00012 1.86853 A37 1.89333 -0.00004 0.00000 -0.00037 -0.00037 1.89295 A38 1.93321 0.00003 0.00000 0.00025 0.00025 1.93346 A39 1.92423 0.00003 0.00000 0.00032 0.00032 1.92456 A40 1.94221 0.00005 0.00000 0.00032 0.00032 1.94254 A41 1.88827 -0.00003 0.00000 -0.00009 -0.00009 1.88818 A42 1.87923 -0.00004 0.00000 -0.00038 -0.00038 1.87885 A43 1.89506 -0.00005 0.00000 -0.00047 -0.00047 1.89459 D1 -0.95860 0.00000 0.00000 -0.00010 -0.00010 -0.95869 D2 1.14959 -0.00000 0.00000 -0.00026 -0.00026 1.14933 D3 -3.09503 -0.00000 0.00000 -0.00032 -0.00032 -3.09534 D4 1.14907 0.00001 0.00000 -0.00005 -0.00005 1.14902 D5 -3.02593 0.00001 0.00000 -0.00021 -0.00021 -3.02614 D6 -0.98736 0.00000 0.00000 -0.00026 -0.00026 -0.98763 D7 -3.08642 -0.00000 0.00000 -0.00026 -0.00026 -3.08668 D8 -0.97823 -0.00001 0.00000 -0.00042 -0.00042 -0.97865 D9 1.06033 -0.00001 0.00000 -0.00048 -0.00048 1.05986 D10 0.95272 -0.00001 0.00000 0.00023 0.00023 0.95295 D11 3.07693 0.00001 0.00000 0.00073 0.00073 3.07767 D12 -1.15111 -0.00001 0.00000 0.00049 0.00049 -1.15061 D13 -1.15881 -0.00000 0.00000 0.00027 0.00027 -1.15855 D14 0.96540 0.00001 0.00000 0.00077 0.00077 0.96617 D15 3.02054 -0.00000 0.00000 0.00053 0.00053 3.02107 D16 3.08836 0.00000 0.00000 0.00043 0.00043 3.08879 D17 -1.07062 0.00002 0.00000 0.00094 0.00094 -1.06968 D18 0.98453 0.00000 0.00000 0.00070 0.00070 0.98523 D19 0.95954 0.00001 0.00000 0.00021 0.00021 0.95975 D20 -1.14744 -0.00000 0.00000 0.00020 0.00020 -1.14724 D21 3.09000 0.00000 0.00000 0.00024 0.00024 3.09024 D22 -1.14965 0.00001 0.00000 0.00045 0.00045 -1.14920 D23 3.02655 -0.00000 0.00000 0.00044 0.00044 3.02699 D24 0.98081 0.00001 0.00000 0.00048 0.00048 0.98129 D25 3.09692 0.00001 0.00000 0.00042 0.00042 3.09734 D26 0.98994 -0.00000 0.00000 0.00041 0.00041 0.99035 D27 -1.05580 0.00000 0.00000 0.00045 0.00045 -1.05535 D28 -0.95471 -0.00000 0.00000 -0.00025 -0.00025 -0.95496 D29 1.15522 0.00001 0.00000 -0.00002 -0.00002 1.15520 D30 -3.09114 -0.00001 0.00000 -0.00021 -0.00021 -3.09135 D31 1.15209 -0.00000 0.00000 -0.00023 -0.00023 1.15186 D32 -3.02117 0.00001 0.00000 0.00000 0.00000 -3.02117 D33 -0.98435 -0.00001 0.00000 -0.00018 -0.00018 -0.98453 D34 -3.09278 -0.00001 0.00000 -0.00036 -0.00036 -3.09314 D35 -0.98286 0.00001 0.00000 -0.00013 -0.00013 -0.98298 D36 1.05396 -0.00001 0.00000 -0.00031 -0.00031 1.05365 D37 0.92077 0.00001 0.00000 0.00048 0.00048 0.92126 D38 -1.09839 -0.00001 0.00000 0.00050 0.00050 -1.09790 D39 3.07211 0.00001 0.00000 0.00094 0.00094 3.07305 D40 -1.20109 0.00001 0.00000 0.00066 0.00066 -1.20043 D41 3.06293 -0.00000 0.00000 0.00067 0.00067 3.06360 D42 0.95025 0.00001 0.00000 0.00112 0.00112 0.95137 D43 3.07129 0.00000 0.00000 0.00029 0.00029 3.07158 D44 1.05212 -0.00001 0.00000 0.00031 0.00031 1.05242 D45 -1.06056 0.00000 0.00000 0.00076 0.00076 -1.05981 D46 -0.91851 -0.00000 0.00000 -0.00055 -0.00055 -0.91906 D47 -3.06302 0.00000 0.00000 -0.00086 -0.00086 -3.06389 D48 1.20043 0.00001 0.00000 -0.00089 -0.00089 1.19955 D49 1.15140 -0.00001 0.00000 -0.00102 -0.00102 1.15038 D50 -0.99312 -0.00001 0.00000 -0.00133 -0.00133 -0.99445 D51 -3.01285 -0.00000 0.00000 -0.00135 -0.00135 -3.01420 D52 -3.07073 -0.00002 0.00000 -0.00108 -0.00108 -3.07181 D53 1.06794 -0.00002 0.00000 -0.00139 -0.00139 1.06655 D54 -0.95179 -0.00001 0.00000 -0.00141 -0.00141 -0.95320 D55 -1.08213 -0.00001 0.00000 -0.00876 -0.00876 -1.09090 D56 3.12820 -0.00003 0.00000 -0.00874 -0.00874 3.11946 D57 1.04827 -0.00002 0.00000 -0.00892 -0.00892 1.03935 D58 1.02697 -0.00002 0.00000 -0.00043 -0.00043 1.02654 D59 3.11645 -0.00001 0.00000 -0.00017 -0.00017 3.11628 D60 -1.06291 -0.00002 0.00000 -0.00033 -0.00033 -1.06324 D61 -3.11142 0.00001 0.00000 0.00002 0.00002 -3.11141 D62 -1.02195 0.00001 0.00000 0.00028 0.00028 -1.02167 D63 1.08188 0.00000 0.00000 0.00011 0.00011 1.08199 D64 -1.09299 0.00001 0.00000 0.00021 0.00021 -1.09278 D65 0.99649 0.00001 0.00000 0.00047 0.00047 0.99696 D66 3.10031 0.00001 0.00000 0.00031 0.00031 3.10062 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008709 0.001800 NO RMS Displacement 0.001179 0.001200 YES Predicted change in Energy=-5.377127D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5326 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5325 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5405 -DE/DX = -0.0001 ! ! R12 R(4,15) 1.0962 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0967 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5352 -DE/DX = -0.0001 ! ! R15 R(5,9) 1.4441 -DE/DX = 0.0001 ! ! R16 R(5,11) 1.5291 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0956 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9642 -DE/DX = -0.0001 ! ! R20 R(11,12) 1.0948 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0919 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4908 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.4463 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.3098 -DE/DX = 0.0 ! ! A4 A(6,1,21) 109.0755 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.5293 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.8704 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0918 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.4061 -DE/DX = 0.0 ! ! A9 A(1,2,20) 110.2561 -DE/DX = 0.0 ! ! A10 A(3,2,19) 109.3159 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.163 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.4931 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.341 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.2219 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.4236 -DE/DX = 0.0 ! ! A16 A(4,3,17) 109.2383 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.6603 -DE/DX = 0.0 ! ! A18 A(17,3,18) 106.8422 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.9542 -DE/DX = 0.0 ! ! A20 A(3,4,15) 109.5409 -DE/DX = 0.0 ! ! A21 A(3,4,16) 110.4607 -DE/DX = 0.0 ! ! A22 A(5,4,15) 108.375 -DE/DX = 0.0 ! ! A23 A(5,4,16) 109.0276 -DE/DX = 0.0 ! ! A24 A(15,4,16) 106.2407 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.2482 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.9577 -DE/DX = 0.0 ! ! A27 A(4,5,11) 110.9949 -DE/DX = 0.0 ! ! A28 A(6,5,9) 105.3162 -DE/DX = 0.0 ! ! A29 A(6,5,11) 110.9013 -DE/DX = 0.0 ! ! A30 A(9,5,11) 109.2667 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.9901 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.5183 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.5647 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.4589 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.0465 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.0589 -DE/DX = 0.0 ! ! A37 A(5,9,10) 108.4582 -DE/DX = 0.0 ! ! A38 A(5,11,12) 110.7789 -DE/DX = 0.0 ! ! A39 A(5,11,13) 110.269 -DE/DX = 0.0 ! ! A40 A(5,11,14) 111.2991 -DE/DX = 0.0 ! ! A41 A(12,11,13) 108.185 -DE/DX = 0.0 ! ! A42 A(12,11,14) 107.6502 -DE/DX = 0.0 ! ! A43 A(13,11,14) 108.5518 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.9291 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 65.8518 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -177.3501 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 65.8342 -DE/DX = 0.0 ! ! D5 D(21,1,2,19) -173.3849 -DE/DX = 0.0 ! ! D6 D(21,1,2,20) -56.5869 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -176.8537 -DE/DX = 0.0 ! ! D8 D(22,1,2,19) -56.0728 -DE/DX = 0.0 ! ! D9 D(22,1,2,20) 60.7253 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.6001 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.3373 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.9252 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -66.3799 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 55.3572 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 173.0948 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 176.9747 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -61.2881 -DE/DX = 0.0 ! ! D18 D(22,1,6,8) 56.4495 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.9896 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -65.732 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) 177.0577 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -65.8444 -DE/DX = 0.0 ! ! D23 D(19,2,3,17) 173.434 -DE/DX = 0.0 ! ! D24 D(19,2,3,18) 56.2237 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 177.4646 -DE/DX = 0.0 ! ! D26 D(20,2,3,17) 56.743 -DE/DX = 0.0 ! ! D27 D(20,2,3,18) -60.4673 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.7151 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) 66.1879 -DE/DX = 0.0 ! ! D30 D(2,3,4,16) -177.1215 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 65.9969 -DE/DX = 0.0 ! ! D32 D(17,3,4,15) -173.1001 -DE/DX = 0.0 ! ! D33 D(17,3,4,16) -56.4095 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) -177.2239 -DE/DX = 0.0 ! ! D35 D(18,3,4,15) -56.3208 -DE/DX = 0.0 ! ! D36 D(18,3,4,16) 60.3697 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 52.7841 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -62.905 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 176.073 -DE/DX = 0.0 ! ! D40 D(15,4,5,6) -68.7794 -DE/DX = 0.0 ! ! D41 D(15,4,5,9) 175.5316 -DE/DX = 0.0 ! ! D42 D(15,4,5,11) 54.5096 -DE/DX = 0.0 ! ! D43 D(16,4,5,6) 175.9885 -DE/DX = 0.0 ! ! D44 D(16,4,5,9) 60.2995 -DE/DX = 0.0 ! ! D45 D(16,4,5,11) -60.7225 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -52.6583 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -175.5479 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 68.7289 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 65.9118 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -56.9778 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -172.701 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) -176.0017 -DE/DX = 0.0 ! ! D53 D(11,5,6,7) 61.1087 -DE/DX = 0.0 ! ! D54 D(11,5,6,8) -54.6145 -DE/DX = 0.0 ! ! D55 D(4,5,9,10) -62.5038 -DE/DX = 0.0 ! ! D56 D(6,5,9,10) 178.7317 -DE/DX = 0.0 ! ! D57 D(11,5,9,10) 59.5505 -DE/DX = 0.0 ! ! D58 D(4,5,11,12) 58.8166 -DE/DX = 0.0 ! ! D59 D(4,5,11,13) 178.5496 -DE/DX = 0.0 ! ! D60 D(4,5,11,14) -60.9194 -DE/DX = 0.0 ! ! D61 D(6,5,11,12) -178.2706 -DE/DX = 0.0 ! ! D62 D(6,5,11,13) -58.5375 -DE/DX = 0.0 ! ! D63 D(6,5,11,14) 61.9934 -DE/DX = 0.0 ! ! D64 D(9,5,11,12) -62.6116 -DE/DX = 0.0 ! ! D65 D(9,5,11,13) 57.1214 -DE/DX = 0.0 ! ! D66 D(9,5,11,14) 177.6524 -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 0.569155D+00 0.144665D+01 0.482550D+01 x 0.192834D+00 0.490134D+00 0.163491D+01 y 0.392743D+00 0.998254D+00 0.332982D+01 z 0.364013D+00 0.925228D+00 0.308623D+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 0.865059D+02 0.128189D+02 0.142629D+02 aniso 0.139821D+02 0.207194D+01 0.230534D+01 xx 0.895323D+02 0.132673D+02 0.147619D+02 yx 0.585042D+01 0.866943D+00 0.964604D+00 yy 0.834473D+02 0.123656D+02 0.137586D+02 zx -0.170482D+01 -0.252628D+00 -0.281086D+00 zy -0.433305D+01 -0.642092D+00 -0.714424D+00 zz 0.865380D+02 0.128236D+02 0.142682D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.00000000 6 -0.98118306 -1.99837041 1.85218104 6 1.17847442 -3.10294638 3.43430430 6 2.65698417 -1.02067719 4.79941900 6 3.65113755 1.03665713 2.99487084 6 1.48532151 2.07654139 1.36735871 1 2.27521296 3.41703859 0.00748433 1 0.21040445 3.14324726 2.60163597 8 5.42279828 -0.05007840 1.22705539 1 6.83898135 -0.71349562 2.16260921 6 4.94897679 3.16075649 4.46227110 1 6.52874916 2.42362908 5.57640190 1 5.68657794 4.58118673 3.16010252 1 3.63808677 4.08073983 5.76572088 1 1.43931729 -0.11712964 6.21084374 1 4.25281676 -1.83106277 5.84431293 1 2.46180888 -4.15035735 2.19704560 1 0.44266693 -4.45356351 4.81590593 1 -2.38570407 -1.13887235 3.11350040 1 -1.95682361 -3.50576135 0.82769160 1 1.22838227 -0.90053020 -1.39656311 1 -1.57282879 0.84686671 -1.04088934 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.569155D+00 0.144665D+01 0.482550D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.569155D+00 0.144665D+01 0.482550D+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 0.865059D+02 0.128189D+02 0.142629D+02 aniso 0.139821D+02 0.207194D+01 0.230534D+01 xx 0.881689D+02 0.130653D+02 0.145371D+02 yx 0.552232D+01 0.818323D+00 0.910507D+00 yy 0.877666D+02 0.130057D+02 0.144708D+02 zx 0.530925D+01 0.786749D+00 0.875377D+00 zy -0.176290D+00 -0.261234D-01 -0.290662D-01 zz 0.835822D+02 0.123856D+02 0.137808D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\21-De c-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H14O 1-methyl-1-cyclohexanol conformer 1\\0,1\C,0.,0. ,0.\C,0.,0.,1.532493831\C,1.4298341748,0.,2.0840949158\C,2.2450774929, 1.1687941114,1.520674474\C,2.2555513247,1.2073494208,-0.0195548043\C,0 .8194301053,1.1669487798,-0.5617906919\H,0.8631967884,1.1141254742,-1. 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THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 42 minutes 11.2 seconds. Elapsed time: 0 days 0 hours 42 minutes 20.6 seconds. File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 21 17:08:09 2024.