Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/2030069/Gau-5444.inp" -scrdir="/scratch/2030069/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 5451. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 17-Nov-2015 ****************************************** %mem=8gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=dma-dme-conf2-avtz-default-avtz.chk ---------------------------------------------------------------------- # opt=(calcall,verytight) scf=qc int=ultrafine freq wb97xd/aug-cc-pvtz ---------------------------------------------------------------------- 1/7=1,10=4,14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,8=3,38=5/8; 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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/7=1,10=4,14=-1,18=20,19=15,26=4/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,8=3,38=5/8; 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; 7/10=1,25=1/1,2,3,16; 1/7=1,10=4,14=-1,18=20,19=15,26=4/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 1 -0.76911 -0.92665 -0.89226 8 -2.3324 -0.22052 -0.30084 6 -2.36959 1.16566 -0.55328 6 -2.92005 -0.57322 0.92694 1 -1.85103 1.33822 -1.49234 1 -3.40342 1.51811 -0.62895 1 -1.85896 1.72208 0.24002 1 -2.83141 -1.6517 1.03516 1 -3.97896 -0.2952 0.94717 1 -2.40943 -0.08478 1.76411 8 0.13509 -1.12054 -1.19813 8 0.76007 0.1428 -0.99822 6 1.58189 0.10585 0.17755 6 2.66282 -0.95802 0.03314 1 3.33083 -0.93545 0.89496 1 2.21749 -1.94835 -0.03598 1 3.24922 -0.77814 -0.86754 6 2.18678 1.50314 0.19767 1 1.40532 2.25989 0.26857 1 2.84932 1.6073 1.05656 1 2.76265 1.68239 -0.70952 6 0.72944 -0.1342 1.41878 1 1.34932 -0.1016 2.31499 1 -0.03963 0.63468 1.50456 1 0.248 -1.10997 1.37318 Add virtual bond connecting atoms O2 and H1 Dist= 3.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8145 calculate D2E/DX2 analytically ! ! R2 R(1,11) 0.974 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4095 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4061 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0865 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0949 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0953 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.095 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.4236 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.435 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.5235 calculate D2E/DX2 analytically ! ! R14 R(13,18) 1.5227 calculate D2E/DX2 analytically ! ! R15 R(13,22) 1.5248 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0906 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.088 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.0901 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.0897 calculate D2E/DX2 analytically ! ! R21 R(18,21) 1.0894 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.0902 calculate D2E/DX2 analytically ! ! R23 R(22,24) 1.0909 calculate D2E/DX2 analytically ! ! R24 R(22,25) 1.089 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 110.3098 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 123.1655 calculate D2E/DX2 analytically ! ! A3 A(3,2,4) 113.082 calculate D2E/DX2 analytically ! ! A4 A(2,3,5) 107.3614 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 110.7254 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 110.9528 calculate D2E/DX2 analytically ! ! A7 A(5,3,6) 109.864 calculate D2E/DX2 analytically ! ! A8 A(5,3,7) 108.8319 calculate D2E/DX2 analytically ! ! A9 A(6,3,7) 109.071 calculate D2E/DX2 analytically ! ! A10 A(2,4,8) 107.5524 calculate D2E/DX2 analytically ! ! A11 A(2,4,9) 110.8916 calculate D2E/DX2 analytically ! ! A12 A(2,4,10) 111.1383 calculate D2E/DX2 analytically ! ! A13 A(8,4,9) 109.1946 calculate D2E/DX2 analytically ! ! A14 A(8,4,10) 109.1545 calculate D2E/DX2 analytically ! ! A15 A(9,4,10) 108.87 calculate D2E/DX2 analytically ! ! A16 A(1,11,12) 100.7656 calculate D2E/DX2 analytically ! ! A17 A(11,12,13) 110.0985 calculate D2E/DX2 analytically ! ! A18 A(12,13,14) 110.2821 calculate D2E/DX2 analytically ! ! A19 A(12,13,18) 102.3978 calculate D2E/DX2 analytically ! ! A20 A(12,13,22) 110.5402 calculate D2E/DX2 analytically ! ! A21 A(14,13,18) 111.1117 calculate D2E/DX2 analytically ! ! A22 A(14,13,22) 111.3389 calculate D2E/DX2 analytically ! ! A23 A(18,13,22) 110.8422 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.1949 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 110.5619 calculate D2E/DX2 analytically ! ! A26 A(13,14,17) 110.1745 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 108.6458 calculate D2E/DX2 analytically ! ! A28 A(15,14,17) 108.6693 calculate D2E/DX2 analytically ! ! A29 A(16,14,17) 108.5422 calculate D2E/DX2 analytically ! ! A30 A(13,18,19) 110.6766 calculate D2E/DX2 analytically ! ! A31 A(13,18,20) 109.8548 calculate D2E/DX2 analytically ! ! A32 A(13,18,21) 110.4857 calculate D2E/DX2 analytically ! ! A33 A(19,18,20) 108.5554 calculate D2E/DX2 analytically ! ! A34 A(19,18,21) 108.5952 calculate D2E/DX2 analytically ! ! A35 A(20,18,21) 108.6171 calculate D2E/DX2 analytically ! ! A36 A(13,22,23) 110.2795 calculate D2E/DX2 analytically ! ! A37 A(13,22,24) 110.3154 calculate D2E/DX2 analytically ! ! A38 A(13,22,25) 110.7401 calculate D2E/DX2 analytically ! ! A39 A(23,22,24) 108.3697 calculate D2E/DX2 analytically ! ! A40 A(23,22,25) 108.2148 calculate D2E/DX2 analytically ! ! A41 A(24,22,25) 108.854 calculate D2E/DX2 analytically ! ! A42 L(2,1,11,19,-1) 168.9667 calculate D2E/DX2 analytically ! ! A43 L(2,1,11,19,-2) 183.58 calculate D2E/DX2 analytically ! ! D1 D(3,2,11,12) 27.067 calculate D2E/DX2 analytically ! ! D2 D(4,2,11,12) -107.8386 calculate D2E/DX2 analytically ! ! D3 D(1,2,3,5) 34.8381 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,6) 154.7676 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) -83.9691 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,5) 177.1933 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,6) -62.8772 calculate D2E/DX2 analytically ! ! D8 D(4,2,3,7) 58.3861 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,8) -42.4713 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,9) -161.8007 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,10) 76.9521 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,8) -179.2936 calculate D2E/DX2 analytically ! ! D13 D(3,2,4,9) 61.3771 calculate D2E/DX2 analytically ! ! D14 D(3,2,4,10) -59.8701 calculate D2E/DX2 analytically ! ! D15 D(1,11,12,13) 103.4945 calculate D2E/DX2 analytically ! ! D16 D(11,12,13,14) 59.9844 calculate D2E/DX2 analytically ! ! D17 D(11,12,13,18) 178.3048 calculate D2E/DX2 analytically ! ! D18 D(11,12,13,22) -63.5708 calculate D2E/DX2 analytically ! ! D19 D(12,13,14,15) 175.8627 calculate D2E/DX2 analytically ! ! D20 D(12,13,14,16) -64.0171 calculate D2E/DX2 analytically ! ! D21 D(12,13,14,17) 55.9608 calculate D2E/DX2 analytically ! ! D22 D(18,13,14,15) 63.0298 calculate D2E/DX2 analytically ! ! D23 D(18,13,14,16) -176.85 calculate D2E/DX2 analytically ! ! D24 D(18,13,14,17) -56.8721 calculate D2E/DX2 analytically ! ! D25 D(22,13,14,15) -61.047 calculate D2E/DX2 analytically ! ! D26 D(22,13,14,16) 59.0732 calculate D2E/DX2 analytically ! ! D27 D(22,13,14,17) 179.0511 calculate D2E/DX2 analytically ! ! D28 D(12,13,18,19) 60.4297 calculate D2E/DX2 analytically ! ! D29 D(12,13,18,20) -179.7087 calculate D2E/DX2 analytically ! ! D30 D(12,13,18,21) -59.8911 calculate D2E/DX2 analytically ! ! D31 D(14,13,18,19) 178.1613 calculate D2E/DX2 analytically ! ! D32 D(14,13,18,20) -61.9771 calculate D2E/DX2 analytically ! ! D33 D(14,13,18,21) 57.8404 calculate D2E/DX2 analytically ! ! D34 D(22,13,18,19) -57.4802 calculate D2E/DX2 analytically ! ! D35 D(22,13,18,20) 62.3814 calculate D2E/DX2 analytically ! ! D36 D(22,13,18,21) -177.801 calculate D2E/DX2 analytically ! ! D37 D(12,13,22,23) -176.5953 calculate D2E/DX2 analytically ! ! D38 D(12,13,22,24) -56.922 calculate D2E/DX2 analytically ! ! D39 D(12,13,22,25) 63.6526 calculate D2E/DX2 analytically ! ! D40 D(14,13,22,23) 60.4622 calculate D2E/DX2 analytically ! ! D41 D(14,13,22,24) -179.8645 calculate D2E/DX2 analytically ! ! D42 D(14,13,22,25) -59.2899 calculate D2E/DX2 analytically ! ! D43 D(18,13,22,23) -63.7669 calculate D2E/DX2 analytically ! ! D44 D(18,13,22,24) 55.9064 calculate D2E/DX2 analytically ! ! D45 D(18,13,22,25) 176.481 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 122 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.769112 -0.926647 -0.892258 2 8 0 -2.332400 -0.220516 -0.300842 3 6 0 -2.369590 1.165657 -0.553275 4 6 0 -2.920053 -0.573223 0.926939 5 1 0 -1.851033 1.338219 -1.492337 6 1 0 -3.403417 1.518113 -0.628953 7 1 0 -1.858957 1.722076 0.240015 8 1 0 -2.831414 -1.651703 1.035158 9 1 0 -3.978963 -0.295201 0.947172 10 1 0 -2.409426 -0.084780 1.764110 11 8 0 0.135090 -1.120542 -1.198126 12 8 0 0.760069 0.142799 -0.998222 13 6 0 1.581892 0.105852 0.177553 14 6 0 2.662820 -0.958019 0.033137 15 1 0 3.330832 -0.935453 0.894955 16 1 0 2.217492 -1.948350 -0.035976 17 1 0 3.249224 -0.778135 -0.867538 18 6 0 2.186782 1.503141 0.197669 19 1 0 1.405322 2.259888 0.268566 20 1 0 2.849316 1.607303 1.056565 21 1 0 2.762647 1.682388 -0.709518 22 6 0 0.729437 -0.134202 1.418781 23 1 0 1.349318 -0.101599 2.314988 24 1 0 -0.039633 0.634683 1.504558 25 1 0 0.248004 -1.109971 1.373184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.814459 0.000000 3 C 2.655970 1.409461 0.000000 4 C 2.839178 1.406124 2.348988 0.000000 5 H 2.580749 2.020156 1.086516 3.263328 0.000000 6 H 3.603574 2.068228 1.094875 2.651061 1.785410 7 H 3.079860 2.071313 1.095289 2.620341 1.774388 8 H 2.914400 2.020447 3.267096 1.087514 4.035965 9 H 3.753048 2.067435 2.641123 1.094987 3.625928 10 H 3.233521 2.070841 2.633525 1.095524 3.597385 11 O 0.974029 2.775549 3.451950 3.761563 3.174390 12 O 1.869047 3.190878 3.322496 4.214526 2.913938 13 C 2.781685 3.956900 4.155900 4.614134 4.011513 14 C 3.554644 5.060403 5.493544 5.667047 5.289107 15 H 4.472555 5.832089 6.245546 6.261453 6.141699 16 H 3.270611 4.874124 5.568299 5.404863 5.429127 17 H 4.021155 5.637961 5.953836 6.428228 5.557153 18 C 3.978583 4.862357 4.630155 5.560835 4.380328 19 H 4.028608 4.521857 4.015311 5.212374 3.814984 20 H 4.828233 5.659828 5.479381 6.169045 5.353745 21 H 4.394744 5.454133 5.160550 6.329206 4.692260 22 C 2.866098 3.512748 3.896486 3.708561 4.159502 23 H 3.931269 4.517937 4.864478 4.514049 5.177938 24 H 2.952053 3.040989 3.153619 3.176397 3.571766 25 H 2.490052 3.201871 3.967559 3.244043 4.314024 6 7 8 9 10 6 H 0.000000 7 H 1.783834 0.000000 8 H 3.625491 3.600043 0.000000 9 H 2.470533 3.010632 1.778963 0.000000 10 H 3.046971 2.427058 1.778958 1.781884 0.000000 11 O 4.450561 3.758317 3.750978 4.712634 4.040075 12 O 4.400280 3.299491 4.500402 5.141481 4.210459 13 C 5.243876 3.802042 4.827189 5.628167 4.299317 14 C 6.585501 5.260435 5.627775 6.737067 5.430147 15 H 7.327509 5.867309 6.205316 7.337966 5.867677 16 H 6.630430 5.492325 5.169795 6.488107 5.302978 17 H 7.041826 5.794070 6.430982 7.468138 6.279063 18 C 5.651005 4.051880 5.986378 6.466235 5.108851 19 H 4.947701 3.308410 5.817056 5.998292 4.720850 20 H 6.476542 4.779933 6.549219 7.089209 5.569392 21 H 6.168778 4.718306 6.741927 7.218364 5.999338 22 C 4.899372 3.396328 3.889683 4.734698 3.158189 23 H 5.820545 4.233714 4.638891 5.504451 3.798935 24 H 4.080118 2.468083 3.638947 4.085791 2.490163 25 H 4.924252 3.707269 3.144925 4.325805 2.875026 11 12 13 14 15 11 O 0.000000 12 O 1.423584 0.000000 13 C 2.343026 1.434993 0.000000 14 C 2.816352 2.428160 1.523510 0.000000 15 H 3.824659 3.369803 2.158187 1.090633 0.000000 16 H 2.524333 2.724501 2.160863 1.088048 1.769779 17 H 3.150295 2.657271 2.157231 1.089699 1.771381 18 C 3.611287 2.305688 1.522732 2.512169 2.782409 19 H 3.897689 2.550131 2.163176 3.462897 3.782877 20 H 4.460022 3.275954 2.152529 2.768224 2.592987 21 H 3.872881 2.542440 2.160218 2.744677 3.122541 22 C 2.859076 2.433017 1.524779 2.517271 2.771940 23 H 3.854162 3.374064 2.160036 2.768680 2.576471 24 H 3.227359 2.673085 2.161006 3.464828 3.767888 25 H 2.573810 2.730423 2.164952 2.765891 3.124578 16 17 18 19 20 16 H 0.000000 17 H 1.767871 0.000000 18 C 3.459526 2.732704 0.000000 19 H 4.296700 3.730991 1.090125 0.000000 20 H 3.772998 3.090698 1.089726 1.769725 0.000000 21 H 3.732708 2.513146 1.089375 1.769883 1.769802 22 C 2.760753 3.462836 2.509155 2.740708 2.767296 23 H 3.113077 3.767733 2.785602 3.125316 2.598840 24 H 3.760308 4.294121 2.723803 2.501372 3.081025 25 H 2.562712 3.760089 3.459631 3.730351 3.775003 21 22 23 24 25 21 H 0.000000 22 C 3.458844 0.000000 23 H 3.785201 1.090185 0.000000 24 H 3.721907 1.090876 1.768642 0.000000 25 H 4.296318 1.089028 1.765418 1.773080 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 1 0 -0.769112 -0.926647 -0.892258 2 8 0 -2.332400 -0.220516 -0.300842 3 6 0 -2.369590 1.165657 -0.553275 4 6 0 -2.920053 -0.573223 0.926939 5 1 0 -1.851033 1.338219 -1.492337 6 1 0 -3.403417 1.518113 -0.628953 7 1 0 -1.858957 1.722076 0.240015 8 1 0 -2.831414 -1.651703 1.035158 9 1 0 -3.978963 -0.295201 0.947172 10 1 0 -2.409426 -0.084780 1.764110 11 8 0 0.135090 -1.120542 -1.198126 12 8 0 0.760069 0.142799 -0.998222 13 6 0 1.581892 0.105852 0.177553 14 6 0 2.662820 -0.958019 0.033137 15 1 0 3.330832 -0.935453 0.894955 16 1 0 2.217492 -1.948350 -0.035976 17 1 0 3.249224 -0.778135 -0.867538 18 6 0 2.186782 1.503141 0.197669 19 1 0 1.405322 2.259888 0.268566 20 1 0 2.849316 1.607303 1.056565 21 1 0 2.762647 1.682388 -0.709518 22 6 0 0.729437 -0.134202 1.418781 23 1 0 1.349318 -0.101599 2.314988 24 1 0 -0.039633 0.634683 1.504558 25 1 0 0.248004 -1.109971 1.373184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4210967 0.7897137 0.7771039 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 524.3479785533 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. Nuclear repulsion after empirical dispersion term = 524.3316600642 Hartrees. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.76D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. LinEq1: Iter= 0 NonCon= 1 RMS=3.59D-05 Max=6.18D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.72D-05 Max=5.63D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.08D-05 Max=1.80D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.98D-06 Max=8.05D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-06 Max=4.28D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.99D-07 Max=9.26D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.96D-07 Max=6.82D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.04D-07 Max=2.06D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.47D-08 Max=5.88D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.19D-08 Max=1.93D-07 NDo= 1 Linear equations converged to 2.378D-08 2.378D-07 after 9 iterations. Minimum is close to point 2 DX= 2.21D-04 DF= -2.10D-12 DXR= 2.21D-04 DFR= 5.12D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=6.77D-08 Max=2.16D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.95D-08 Max=6.24D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.01D-09 Max=1.86D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.71D-09 Max=2.00D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-09 Max=7.01D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.45D-09 Max=4.14D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.01D-10 Max=1.24D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.03D-10 Max=6.08D-09 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.25D-10 Max=2.59D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=5.77D-11 Max=1.09D-09 NDo= 1 Linear equations converged to 1.204D-10 1.204D-09 after 9 iterations. SCF Done: E(RwB97XD) = -463.882810777 a.u. after 7 cycles Convg = 0.4760D-08 34 Fock formations. S**2 = 0.0000 -V/T = 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 782 NBasis= 782 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 782 NOA= 38 NOB= 38 NVA= 744 NVB= 744 **** Warning!!: The largest alpha MO coefficient is 0.10854147D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.62D-14 1.28D-09 XBig12= 3.43D+01 6.88D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.62D-14 1.28D-09 XBig12= 3.92D+00 1.79D-01. 75 vectors produced by pass 2 Test12= 3.62D-14 1.28D-09 XBig12= 1.38D-01 3.42D-02. 75 vectors produced by pass 3 Test12= 3.62D-14 1.28D-09 XBig12= 1.73D-03 3.81D-03. 75 vectors produced by pass 4 Test12= 3.62D-14 1.28D-09 XBig12= 1.45D-05 3.65D-04. 75 vectors produced by pass 5 Test12= 3.62D-14 1.28D-09 XBig12= 9.57D-08 2.55D-05. 75 vectors produced by pass 6 Test12= 3.62D-14 1.28D-09 XBig12= 6.59D-10 1.62D-06. 19 vectors produced by pass 7 Test12= 3.62D-14 1.28D-09 XBig12= 4.07D-12 1.46D-07. 3 vectors produced by pass 8 Test12= 3.62D-14 1.28D-09 XBig12= 2.49D-14 1.31D-08. 3 vectors produced by pass 9 Test12= 3.62D-14 1.28D-09 XBig12= 6.38D-16 2.00D-09. 1 vectors produced by pass 10 Test12= 3.62D-14 1.28D-09 XBig12= 7.18D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 551 with 78 vectors. Isotropic polarizability for W= 0.000000 94.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.28963 -19.28148 -19.27577 -10.33959 -10.33928 Alpha occ. eigenvalues -- -10.33478 -10.27220 -10.27134 -10.26254 -1.20969 Alpha occ. eigenvalues -- -1.16194 -0.99799 -0.87319 -0.83747 -0.78935 Alpha occ. eigenvalues -- -0.78538 -0.74977 -0.65199 -0.60498 -0.58264 Alpha occ. eigenvalues -- -0.58077 -0.57155 -0.55904 -0.54483 -0.52217 Alpha occ. eigenvalues -- -0.49668 -0.49516 -0.47568 -0.47129 -0.46459 Alpha occ. eigenvalues -- -0.45432 -0.44732 -0.43526 -0.41910 -0.40875 Alpha occ. eigenvalues -- -0.36790 -0.35926 -0.33484 Alpha virt. eigenvalues -- 0.02731 0.03563 0.03705 0.04227 0.04974 Alpha virt. eigenvalues -- 0.05129 0.05504 0.05953 0.06304 0.07021 Alpha virt. eigenvalues -- 0.07314 0.07692 0.07930 0.08652 0.09080 Alpha virt. eigenvalues -- 0.09135 0.11014 0.11356 0.11649 0.12021 Alpha virt. eigenvalues -- 0.12344 0.12619 0.12907 0.13317 0.13620 Alpha virt. eigenvalues -- 0.13834 0.14261 0.14276 0.14790 0.15291 Alpha virt. eigenvalues -- 0.15728 0.16077 0.16272 0.16517 0.17123 Alpha virt. eigenvalues -- 0.17648 0.18131 0.18520 0.18802 0.19114 Alpha virt. eigenvalues -- 0.20034 0.20378 0.21185 0.21562 0.22110 Alpha virt. eigenvalues -- 0.22355 0.23409 0.23821 0.24437 0.24668 Alpha virt. eigenvalues -- 0.25134 0.25390 0.25858 0.26336 0.26907 Alpha virt. eigenvalues -- 0.27136 0.28221 0.28437 0.28648 0.29501 Alpha virt. eigenvalues -- 0.29597 0.29980 0.30480 0.30997 0.31647 Alpha virt. eigenvalues -- 0.32110 0.32246 0.32522 0.33239 0.33429 Alpha virt. eigenvalues -- 0.33788 0.34184 0.34540 0.34797 0.35066 Alpha virt. eigenvalues -- 0.35710 0.36254 0.36798 0.36899 0.37190 Alpha virt. eigenvalues -- 0.37733 0.38109 0.38226 0.38370 0.38759 Alpha virt. eigenvalues -- 0.39404 0.39780 0.40097 0.40738 0.40847 Alpha virt. eigenvalues -- 0.41118 0.41573 0.41770 0.42012 0.42625 Alpha virt. eigenvalues -- 0.43387 0.44016 0.44161 0.44390 0.44968 Alpha virt. eigenvalues -- 0.45237 0.45520 0.45812 0.46246 0.46998 Alpha virt. eigenvalues -- 0.47126 0.47600 0.47860 0.48229 0.48756 Alpha virt. eigenvalues -- 0.49090 0.49779 0.50177 0.50334 0.51076 Alpha virt. eigenvalues -- 0.51295 0.52096 0.52443 0.52725 0.52901 Alpha virt. eigenvalues -- 0.53145 0.53755 0.54217 0.54864 0.55214 Alpha virt. eigenvalues -- 0.55494 0.56045 0.56693 0.57177 0.57631 Alpha virt. eigenvalues -- 0.57887 0.58165 0.58846 0.59058 0.60039 Alpha virt. eigenvalues -- 0.60750 0.61477 0.61701 0.62598 0.62936 Alpha virt. eigenvalues -- 0.63043 0.63699 0.63985 0.64974 0.65528 Alpha virt. eigenvalues -- 0.65979 0.66494 0.66884 0.67238 0.69209 Alpha virt. eigenvalues -- 0.69358 0.69867 0.70719 0.71538 0.72335 Alpha virt. eigenvalues -- 0.72978 0.73792 0.74474 0.74773 0.74896 Alpha virt. eigenvalues -- 0.75200 0.76966 0.77136 0.77498 0.77892 Alpha virt. eigenvalues -- 0.78009 0.78257 0.78715 0.79921 0.80119 Alpha virt. eigenvalues -- 0.80299 0.81053 0.81820 0.82610 0.83125 Alpha virt. eigenvalues -- 0.83178 0.83945 0.84515 0.84800 0.85200 Alpha virt. eigenvalues -- 0.86239 0.86491 0.86711 0.87331 0.87409 Alpha virt. eigenvalues -- 0.88770 0.89158 0.89679 0.90651 0.90944 Alpha virt. eigenvalues -- 0.91157 0.91838 0.92329 0.92899 0.93064 Alpha virt. eigenvalues -- 0.93272 0.93816 0.94168 0.95049 0.95458 Alpha virt. eigenvalues -- 0.96005 0.96391 0.96714 0.97555 0.98159 Alpha virt. eigenvalues -- 0.98861 0.99413 0.99685 1.00497 1.00852 Alpha virt. eigenvalues -- 1.01320 1.01463 1.02972 1.03348 1.03663 Alpha virt. eigenvalues -- 1.03956 1.04473 1.05640 1.05937 1.07523 Alpha virt. eigenvalues -- 1.07794 1.07942 1.08751 1.09098 1.09596 Alpha virt. eigenvalues -- 1.10044 1.10407 1.11528 1.12103 1.12740 Alpha virt. eigenvalues -- 1.13195 1.13709 1.14185 1.15005 1.15944 Alpha virt. eigenvalues -- 1.16482 1.16751 1.17399 1.17606 1.18448 Alpha virt. eigenvalues -- 1.18574 1.19007 1.20082 1.20352 1.20738 Alpha virt. eigenvalues -- 1.21514 1.21956 1.23104 1.23266 1.23534 Alpha virt. eigenvalues -- 1.24130 1.24806 1.25835 1.26015 1.26290 Alpha virt. eigenvalues -- 1.27489 1.27881 1.28133 1.29120 1.29834 Alpha virt. eigenvalues -- 1.31369 1.31623 1.32212 1.33871 1.34113 Alpha virt. eigenvalues -- 1.34419 1.35073 1.35385 1.36777 1.37053 Alpha virt. eigenvalues -- 1.37510 1.38209 1.39724 1.41052 1.41323 Alpha virt. eigenvalues -- 1.41381 1.42264 1.42624 1.42929 1.43800 Alpha virt. eigenvalues -- 1.44003 1.45216 1.45388 1.45460 1.46680 Alpha virt. eigenvalues -- 1.47283 1.48222 1.48505 1.48794 1.49967 Alpha virt. eigenvalues -- 1.50204 1.51294 1.52571 1.52961 1.53437 Alpha virt. eigenvalues -- 1.54322 1.54695 1.56002 1.56485 1.56889 Alpha virt. eigenvalues -- 1.57332 1.58389 1.58628 1.59346 1.59984 Alpha virt. eigenvalues -- 1.60290 1.60393 1.61189 1.61494 1.61968 Alpha virt. eigenvalues -- 1.62775 1.63390 1.63918 1.64374 1.65151 Alpha virt. eigenvalues -- 1.65426 1.65562 1.65812 1.66239 1.66806 Alpha virt. eigenvalues -- 1.68368 1.68792 1.69627 1.69762 1.70012 Alpha virt. eigenvalues -- 1.70955 1.71161 1.72046 1.72527 1.73532 Alpha virt. eigenvalues -- 1.73961 1.74572 1.75214 1.76980 1.77285 Alpha virt. eigenvalues -- 1.77587 1.79028 1.79305 1.79806 1.80223 Alpha virt. eigenvalues -- 1.81483 1.82362 1.82582 1.83865 1.84210 Alpha virt. eigenvalues -- 1.84644 1.85692 1.86210 1.86760 1.87145 Alpha virt. eigenvalues -- 1.88983 1.89684 1.90392 1.91275 1.91489 Alpha virt. eigenvalues -- 1.92080 1.92957 1.94212 1.94980 1.96623 Alpha virt. eigenvalues -- 1.97298 1.98568 1.99509 2.00021 2.01159 Alpha virt. eigenvalues -- 2.01792 2.02805 2.03351 2.04182 2.04571 Alpha virt. eigenvalues -- 2.05002 2.06603 2.07617 2.07911 2.08635 Alpha virt. eigenvalues -- 2.10118 2.10632 2.10713 2.11944 2.12586 Alpha virt. eigenvalues -- 2.13440 2.14570 2.15332 2.17218 2.17542 Alpha virt. eigenvalues -- 2.17834 2.18269 2.19579 2.19809 2.20396 Alpha virt. eigenvalues -- 2.21304 2.21816 2.23134 2.24339 2.24622 Alpha virt. eigenvalues -- 2.25677 2.27429 2.27947 2.29511 2.30679 Alpha virt. eigenvalues -- 2.31691 2.32698 2.33624 2.36342 2.37759 Alpha virt. eigenvalues -- 2.38742 2.40433 2.41177 2.42334 2.42792 Alpha virt. eigenvalues -- 2.44834 2.46120 2.46743 2.48578 2.51269 Alpha virt. eigenvalues -- 2.52849 2.53694 2.55037 2.55750 2.57438 Alpha virt. eigenvalues -- 2.58725 2.60021 2.61952 2.63394 2.64333 Alpha virt. eigenvalues -- 2.66576 2.69516 2.70730 2.71681 2.73272 Alpha virt. eigenvalues -- 2.74098 2.74621 2.77853 2.81770 2.83190 Alpha virt. eigenvalues -- 2.84254 2.86569 2.88152 2.89326 2.93087 Alpha virt. eigenvalues -- 2.94136 2.96749 2.97189 2.98735 3.00638 Alpha virt. eigenvalues -- 3.04167 3.05067 3.05892 3.06919 3.08651 Alpha virt. eigenvalues -- 3.12143 3.12333 3.16303 3.18088 3.18202 Alpha virt. eigenvalues -- 3.20017 3.22209 3.24657 3.26933 3.27673 Alpha virt. eigenvalues -- 3.28520 3.30732 3.31164 3.32231 3.33526 Alpha virt. eigenvalues -- 3.34114 3.35250 3.37694 3.38251 3.40953 Alpha virt. eigenvalues -- 3.41713 3.42237 3.43152 3.44253 3.44662 Alpha virt. eigenvalues -- 3.45996 3.46802 3.47720 3.49548 3.50199 Alpha virt. eigenvalues -- 3.52103 3.53077 3.53995 3.54554 3.56104 Alpha virt. eigenvalues -- 3.56471 3.56892 3.57856 3.58312 3.59519 Alpha virt. eigenvalues -- 3.60568 3.60890 3.61632 3.62985 3.63597 Alpha virt. eigenvalues -- 3.63817 3.64782 3.65616 3.66825 3.67260 Alpha virt. eigenvalues -- 3.68508 3.69511 3.70204 3.71908 3.72713 Alpha virt. eigenvalues -- 3.73233 3.73341 3.74623 3.75218 3.76786 Alpha virt. eigenvalues -- 3.77952 3.78806 3.79536 3.80382 3.81596 Alpha virt. eigenvalues -- 3.82402 3.84793 3.85652 3.86686 3.88333 Alpha virt. eigenvalues -- 3.88558 3.91074 3.91349 3.92032 3.92261 Alpha virt. eigenvalues -- 3.93847 3.94821 3.95595 3.96985 3.97713 Alpha virt. eigenvalues -- 3.98546 3.98769 4.00319 4.00849 4.02528 Alpha virt. eigenvalues -- 4.03081 4.03355 4.04622 4.05535 4.06302 Alpha virt. eigenvalues -- 4.06594 4.07850 4.08039 4.09563 4.10380 Alpha virt. eigenvalues -- 4.13457 4.14016 4.14582 4.15799 4.16706 Alpha virt. eigenvalues -- 4.17989 4.18360 4.19568 4.21862 4.22751 Alpha virt. eigenvalues -- 4.24987 4.25415 4.26529 4.27506 4.28905 Alpha virt. eigenvalues -- 4.29866 4.30862 4.32446 4.34153 4.36186 Alpha virt. eigenvalues -- 4.38846 4.39619 4.39837 4.41360 4.42411 Alpha virt. eigenvalues -- 4.42754 4.43524 4.44707 4.46611 4.47507 Alpha virt. eigenvalues -- 4.48520 4.49445 4.50539 4.52836 4.54464 Alpha virt. eigenvalues -- 4.56337 4.57715 4.58267 4.59304 4.60103 Alpha virt. eigenvalues -- 4.61011 4.61301 4.62734 4.64368 4.65450 Alpha virt. eigenvalues -- 4.65621 4.66395 4.66982 4.68417 4.68569 Alpha virt. eigenvalues -- 4.69445 4.72184 4.73211 4.75398 4.76801 Alpha virt. eigenvalues -- 4.77876 4.79061 4.80427 4.81494 4.83171 Alpha virt. eigenvalues -- 4.84687 4.85119 4.86390 4.87820 4.88528 Alpha virt. eigenvalues -- 4.88715 4.90695 4.92007 4.93096 4.94811 Alpha virt. eigenvalues -- 4.95856 5.00218 5.00820 5.02820 5.04179 Alpha virt. eigenvalues -- 5.04882 5.06691 5.08590 5.08872 5.09935 Alpha virt. eigenvalues -- 5.11093 5.11462 5.13261 5.14442 5.14917 Alpha virt. eigenvalues -- 5.15665 5.17020 5.17856 5.19283 5.20915 Alpha virt. eigenvalues -- 5.22001 5.24028 5.24911 5.27866 5.28659 Alpha virt. eigenvalues -- 5.30310 5.31039 5.31836 5.32398 5.33394 Alpha virt. eigenvalues -- 5.34437 5.36153 5.37896 5.39124 5.41233 Alpha virt. eigenvalues -- 5.41785 5.43125 5.44592 5.47921 5.48897 Alpha virt. eigenvalues -- 5.50374 5.50717 5.52409 5.53591 5.56679 Alpha virt. eigenvalues -- 5.57583 5.58061 5.60000 5.65891 5.66502 Alpha virt. eigenvalues -- 5.67975 5.72093 5.75644 5.83310 5.84151 Alpha virt. eigenvalues -- 5.84317 5.85045 5.85262 5.86986 5.88323 Alpha virt. eigenvalues -- 5.90840 5.93245 5.94240 5.99323 6.00377 Alpha virt. eigenvalues -- 6.02163 6.04521 6.05593 6.08928 6.10924 Alpha virt. eigenvalues -- 6.13285 6.20045 6.25639 6.28161 6.39355 Alpha virt. eigenvalues -- 6.43910 6.47678 6.52623 6.53861 6.54581 Alpha virt. eigenvalues -- 6.55741 6.57950 6.58707 6.61096 6.66830 Alpha virt. eigenvalues -- 6.67786 6.71890 6.74746 6.75594 6.78257 Alpha virt. eigenvalues -- 6.81641 6.83078 6.87306 6.89335 6.91074 Alpha virt. eigenvalues -- 6.99939 7.01941 7.04453 7.05675 7.10872 Alpha virt. eigenvalues -- 7.13286 7.15317 7.19857 7.23931 7.26211 Alpha virt. eigenvalues -- 7.31010 7.33227 7.37959 7.41033 7.43959 Alpha virt. eigenvalues -- 7.52645 7.55457 7.60521 7.72889 7.85724 Alpha virt. eigenvalues -- 7.88626 7.94477 7.99738 8.39535 8.52074 Alpha virt. eigenvalues -- 15.25679 15.91434 16.44778 17.46985 17.60095 Alpha virt. eigenvalues -- 17.89768 17.96795 18.02834 19.50613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.489855 -0.034383 0.003886 -0.001874 0.002580 0.001486 2 O -0.034383 8.419432 0.033956 0.050681 0.017569 -0.054442 3 C 0.003886 0.033956 5.562955 0.029440 0.321460 0.464829 4 C -0.001874 0.050681 0.029440 5.539853 0.001149 0.001574 5 H 0.002580 0.017569 0.321460 0.001149 0.339064 -0.026840 6 H 0.001486 -0.054442 0.464829 0.001574 -0.026840 0.430387 7 H -0.006014 0.017806 0.305225 -0.007956 0.009925 -0.014254 8 H 0.004904 0.024230 -0.000918 0.356770 0.000544 0.002749 9 H -0.001673 -0.056618 0.007933 0.460663 0.002790 -0.001770 10 H -0.000859 0.001842 -0.009253 0.310936 -0.002778 -0.000443 11 O 0.115690 -0.104213 0.005621 0.004891 0.014170 -0.001622 12 O 0.030192 0.005660 -0.007732 0.002545 0.009827 -0.001724 13 C -0.019557 -0.035344 -0.003683 0.006554 0.001733 -0.001048 14 C -0.003385 0.001644 -0.000931 0.000019 -0.000756 0.000057 15 H -0.001423 -0.000394 0.000318 0.000004 0.000154 -0.000010 16 H -0.001351 -0.000648 0.000253 -0.000001 0.000023 0.000073 17 H -0.000135 0.000718 0.000240 -0.000267 -0.000098 0.000017 18 C 0.003815 0.008034 -0.003763 -0.000718 -0.001418 -0.000627 19 H 0.000897 0.000947 0.002318 -0.000475 -0.000020 0.000141 20 H -0.000004 0.000958 -0.000886 -0.000005 -0.000339 -0.000089 21 H 0.000516 -0.000566 -0.000424 0.000190 0.000044 -0.000019 22 C 0.034465 0.003213 -0.015173 -0.014144 -0.001467 -0.000058 23 H 0.005793 0.003556 -0.001582 -0.001559 -0.000362 -0.000048 24 H 0.005026 -0.011192 0.008139 -0.003966 0.005126 0.001147 25 H -0.015005 0.012135 -0.002853 0.005796 -0.000785 -0.000965 7 8 9 10 11 12 1 H -0.006014 0.004904 -0.001673 -0.000859 0.115690 0.030192 2 O 0.017806 0.024230 -0.056618 0.001842 -0.104213 0.005660 3 C 0.305225 -0.000918 0.007933 -0.009253 0.005621 -0.007732 4 C -0.007956 0.356770 0.460663 0.310936 0.004891 0.002545 5 H 0.009925 0.000544 0.002790 -0.002778 0.014170 0.009827 6 H -0.014254 0.002749 -0.001770 -0.000443 -0.001622 -0.001724 7 H 0.338948 -0.003278 0.000866 0.002618 -0.000458 0.005251 8 H -0.003278 0.321512 -0.011768 0.012613 0.000187 0.000190 9 H 0.000866 -0.011768 0.400453 -0.008767 0.000899 -0.000025 10 H 0.002618 0.012613 -0.008767 0.314364 -0.001446 0.001511 11 O -0.000458 0.000187 0.000899 -0.001446 8.876741 -0.267105 12 O 0.005251 0.000190 -0.000025 0.001511 -0.267105 8.991479 13 C -0.001854 0.004502 0.001904 -0.005724 -0.083009 -0.360779 14 C 0.000737 -0.000581 -0.000160 0.001106 -0.007385 0.016850 15 H 0.000077 0.000059 0.000022 -0.000089 0.000349 -0.009578 16 H -0.000166 0.000034 0.000079 0.000007 -0.009596 0.011569 17 H 0.000078 -0.000068 -0.000056 0.000100 0.005682 -0.003356 18 C 0.001578 -0.000641 -0.000182 0.001663 0.020049 0.046061 19 H 0.000732 -0.000062 -0.000083 0.000189 0.001178 0.013147 20 H 0.000041 0.000000 -0.000024 0.000157 0.001731 -0.009132 21 H -0.000288 -0.000038 0.000055 -0.000055 -0.004321 0.025049 22 C -0.000728 -0.000182 -0.000112 0.005478 -0.010666 0.091303 23 H 0.001438 -0.000797 -0.000239 0.001573 0.017222 0.003717 24 H -0.008510 0.005509 -0.001373 -0.005405 -0.028622 -0.003963 25 H -0.000020 -0.005946 0.001077 0.003187 0.003367 -0.006894 13 14 15 16 17 18 1 H -0.019557 -0.003385 -0.001423 -0.001351 -0.000135 0.003815 2 O -0.035344 0.001644 -0.000394 -0.000648 0.000718 0.008034 3 C -0.003683 -0.000931 0.000318 0.000253 0.000240 -0.003763 4 C 0.006554 0.000019 0.000004 -0.000001 -0.000267 -0.000718 5 H 0.001733 -0.000756 0.000154 0.000023 -0.000098 -0.001418 6 H -0.001048 0.000057 -0.000010 0.000073 0.000017 -0.000627 7 H -0.001854 0.000737 0.000077 -0.000166 0.000078 0.001578 8 H 0.004502 -0.000581 0.000059 0.000034 -0.000068 -0.000641 9 H 0.001904 -0.000160 0.000022 0.000079 -0.000056 -0.000182 10 H -0.005724 0.001106 -0.000089 0.000007 0.000100 0.001663 11 O -0.083009 -0.007385 0.000349 -0.009596 0.005682 0.020049 12 O -0.360779 0.016850 -0.009578 0.011569 -0.003356 0.046061 13 C 5.708972 -0.453544 -0.003180 -0.062684 -0.053969 -0.590945 14 C -0.453544 6.851414 0.424028 0.437131 0.469163 -0.115062 15 H -0.003180 0.424028 0.373582 -0.000606 0.002707 -0.018949 16 H -0.062684 0.437131 -0.000606 0.347110 0.015723 0.008264 17 H -0.053969 0.469163 0.002707 0.015723 0.371197 -0.032603 18 C -0.590945 -0.115062 -0.018949 0.008264 -0.032603 6.767663 19 H -0.095803 0.021445 0.001445 0.002580 0.000420 0.420704 20 H -0.023705 -0.019257 -0.004209 0.001263 -0.005916 0.462013 21 H -0.069523 -0.057120 -0.004513 -0.004094 -0.011239 0.442474 22 C -0.337117 0.029630 -0.014205 -0.032616 0.005862 -0.025709 23 H -0.166069 0.015400 -0.011050 0.002830 0.003755 0.040728 24 H 0.133841 0.020414 0.005797 -0.004365 0.002034 -0.144948 25 H 0.035693 -0.105885 -0.001794 -0.015727 -0.008126 0.047356 19 20 21 22 23 24 1 H 0.000897 -0.000004 0.000516 0.034465 0.005793 0.005026 2 O 0.000947 0.000958 -0.000566 0.003213 0.003556 -0.011192 3 C 0.002318 -0.000886 -0.000424 -0.015173 -0.001582 0.008139 4 C -0.000475 -0.000005 0.000190 -0.014144 -0.001559 -0.003966 5 H -0.000020 -0.000339 0.000044 -0.001467 -0.000362 0.005126 6 H 0.000141 -0.000089 -0.000019 -0.000058 -0.000048 0.001147 7 H 0.000732 0.000041 -0.000288 -0.000728 0.001438 -0.008510 8 H -0.000062 0.000000 -0.000038 -0.000182 -0.000797 0.005509 9 H -0.000083 -0.000024 0.000055 -0.000112 -0.000239 -0.001373 10 H 0.000189 0.000157 -0.000055 0.005478 0.001573 -0.005405 11 O 0.001178 0.001731 -0.004321 -0.010666 0.017222 -0.028622 12 O 0.013147 -0.009132 0.025049 0.091303 0.003717 -0.003963 13 C -0.095803 -0.023705 -0.069523 -0.337117 -0.166069 0.133841 14 C 0.021445 -0.019257 -0.057120 0.029630 0.015400 0.020414 15 H 0.001445 -0.004209 -0.004513 -0.014205 -0.011050 0.005797 16 H 0.002580 0.001263 -0.004094 -0.032616 0.002830 -0.004365 17 H 0.000420 -0.005916 -0.011239 0.005862 0.003755 0.002034 18 C 0.420704 0.462013 0.442474 -0.025709 0.040728 -0.144948 19 H 0.364655 0.002968 0.008408 -0.035366 0.011505 -0.033478 20 H 0.002968 0.371454 -0.006736 -0.019461 -0.011576 -0.007773 21 H 0.008408 -0.006736 0.389106 0.024825 0.003949 -0.005289 22 C -0.035366 -0.019461 0.024825 6.562150 0.538615 0.227461 23 H 0.011505 -0.011576 0.003949 0.538615 0.693829 -0.175415 24 H -0.033478 -0.007773 -0.005289 0.227461 -0.175415 0.669849 25 H -0.002108 0.006341 0.004456 0.297592 -0.078623 -0.013575 25 1 H -0.015005 2 O 0.012135 3 C -0.002853 4 C 0.005796 5 H -0.000785 6 H -0.000965 7 H -0.000020 8 H -0.005946 9 H 0.001077 10 H 0.003187 11 O 0.003367 12 O -0.006894 13 C 0.035693 14 C -0.105885 15 H -0.001794 16 H -0.015727 17 H -0.008126 18 C 0.047356 19 H -0.002108 20 H 0.006341 21 H 0.004456 22 C 0.297592 23 H -0.078623 24 H -0.013575 25 H 0.506328 Mulliken charges: 1 1 H 0.386559 2 O -0.304578 3 C -0.699373 4 C -0.740099 5 H 0.308705 6 H 0.201498 7 H 0.358209 8 H 0.290472 9 H 0.206109 10 H 0.377475 11 O -0.549335 12 O -0.584065 13 C 2.474339 14 C -1.524972 15 H 0.261456 16 H 0.304914 17 H 0.238137 18 C -1.334837 19 H 0.313716 20 H 0.262187 21 H 0.265155 22 C -1.313589 23 H 0.103409 24 H 0.363533 25 H 0.334976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.304578 3 C 0.169039 4 C 0.133958 11 O -0.162775 12 O -0.584065 13 C 2.474339 14 C -0.720466 18 C -0.493780 22 C -0.511671 APT charges: 1 1 H 0.391365 2 O -0.782984 3 C 0.439661 4 C 0.462149 5 H 0.018970 6 H -0.045164 7 H -0.030604 8 H 0.004093 9 H -0.045683 10 H -0.033380 11 O -0.405948 12 O -0.362570 13 C 0.482083 14 C -0.022471 15 H -0.007342 16 H 0.011658 17 H -0.009317 18 C 0.002675 19 H -0.009353 20 H -0.004585 21 H -0.001670 22 C -0.031460 23 H -0.004524 24 H -0.022058 25 H 0.006459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 O -0.782984 3 C 0.382864 4 C 0.387179 11 O -0.014583 12 O -0.362570 13 C 0.482083 14 C -0.027471 18 C -0.012933 22 C -0.051583 Electronic spatial extent (au): = 1720.7528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6463 Y= 1.2830 Z= 2.7268 Tot= 3.4339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6742 YY= -57.8807 ZZ= -60.7702 XY= -0.1982 XZ= -0.0953 YZ= -2.5999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7675 YY= -1.4390 ZZ= -4.3285 XY= -0.1982 XZ= -0.0953 YZ= -2.5999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8705 YYY= -4.2737 ZZZ= -5.1262 XYY= -9.0733 XXY= 1.8541 XXZ= 2.9892 XZZ= -4.2831 YZZ= 1.6716 YYZ= -1.4052 XYZ= 3.3759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1498.6988 YYYY= -380.1981 ZZZZ= -347.3122 XXXY= 0.3625 XXXZ= -17.8612 YYYX= 6.2570 YYYZ= -1.9193 ZZZX= 5.6374 ZZZY= -1.9952 XXYY= -318.5766 XXZZ= -306.8478 YYZZ= -124.1100 XXYZ= -9.1367 YYXZ= -0.5576 ZZXY= 1.8855 N-N= 5.243316600642D+02 E-N=-2.133011203742D+03 KE= 4.610878205878D+02 Exact polarizability: 104.107 2.060 92.490 -0.234 -0.934 88.202 Approx polarizability: 98.862 2.983 100.918 0.592 0.594 96.472 Calling FoFJK, ICntrl= 100127 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 1 -0.000000559 0.000001671 -0.000001372 2 8 0.000000025 0.000001705 -0.000000484 3 6 0.000000157 0.000002036 0.000002622 4 6 -0.000000471 0.000000455 0.000000272 5 1 0.000000220 0.000003053 0.000001830 6 1 0.000000375 0.000002455 0.000002413 7 1 0.000000501 0.000000606 0.000002136 8 1 -0.000000480 0.000000141 -0.000001788 9 1 0.000000268 0.000000499 0.000000228 10 1 0.000000063 -0.000001310 -0.000000004 11 8 -0.000000834 0.000002217 -0.000001464 12 8 -0.000000128 0.000001170 0.000000006 13 6 -0.000000381 -0.000000253 0.000000056 14 6 -0.000000816 -0.000000418 -0.000002580 15 1 0.000000082 -0.000002030 -0.000001546 16 1 -0.000000879 -0.000000754 -0.000003191 17 1 -0.000000499 0.000000200 -0.000001755 18 6 0.000000708 -0.000000687 0.000001706 19 1 0.000000766 -0.000000580 0.000002573 20 1 0.000000514 -0.000002198 0.000001163 21 1 0.000000545 0.000000297 0.000001383 22 6 0.000000341 -0.000002226 -0.000000765 23 1 0.000000305 -0.000003204 -0.000000487 24 1 0.000000385 -0.000001452 0.000000677 25 1 -0.000000208 -0.000001394 -0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003204 RMS 0.000001352 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000601 RMS 0.000000128 Search for a local minimum. Step number 1 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00138 0.00152 0.00284 0.00291 0.00320 Eigenvalues --- 0.00332 0.00609 0.01353 0.01464 0.01749 Eigenvalues --- 0.02474 0.04010 0.04094 0.04391 0.04430 Eigenvalues --- 0.04456 0.04578 0.04617 0.04637 0.06276 Eigenvalues --- 0.06357 0.06359 0.06463 0.06560 0.06763 Eigenvalues --- 0.08784 0.12065 0.12146 0.12477 0.12674 Eigenvalues --- 0.12902 0.12965 0.13945 0.13983 0.14520 Eigenvalues --- 0.14974 0.15118 0.15508 0.18072 0.18157 Eigenvalues --- 0.18488 0.18622 0.19155 0.19997 0.24889 Eigenvalues --- 0.26486 0.28152 0.29080 0.31438 0.32481 Eigenvalues --- 0.32494 0.32703 0.32836 0.33894 0.34032 Eigenvalues --- 0.34085 0.34152 0.34287 0.34328 0.34670 Eigenvalues --- 0.34732 0.34776 0.35005 0.35026 0.35535 Eigenvalues --- 0.39607 0.40405 0.47824 0.50262 RFO step: Lambda= 0.00000000D+00 EMin= 1.37917111D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42883 0.00000 0.00000 0.00000 0.00000 3.42883 R2 1.84065 0.00000 0.00000 0.00000 0.00000 1.84065 R3 2.66350 0.00000 0.00000 0.00000 0.00000 2.66350 R4 2.65719 0.00000 0.00000 0.00000 0.00000 2.65719 R5 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R6 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R7 2.06980 0.00000 0.00000 0.00000 0.00000 2.06979 R8 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R9 2.06923 0.00000 0.00000 0.00000 0.00000 2.06922 R10 2.07024 0.00000 0.00000 0.00000 0.00000 2.07024 R11 2.69018 0.00000 0.00000 0.00000 0.00000 2.69018 R12 2.71174 0.00000 0.00000 0.00000 0.00000 2.71174 R13 2.87902 0.00000 0.00000 0.00000 0.00000 2.87902 R14 2.87755 0.00000 0.00000 0.00000 0.00000 2.87755 R15 2.88142 0.00000 0.00000 0.00000 0.00000 2.88141 R16 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R17 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 R18 2.05923 0.00000 0.00000 0.00000 0.00000 2.05923 R19 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R20 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R21 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R22 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R23 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R24 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 A1 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A2 2.14964 0.00000 0.00000 0.00000 0.00000 2.14964 A3 1.97365 0.00000 0.00000 0.00000 0.00000 1.97365 A4 1.87381 0.00000 0.00000 0.00000 0.00000 1.87381 A5 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A6 1.93649 0.00000 0.00000 0.00000 0.00000 1.93649 A7 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A8 1.89948 0.00000 0.00000 0.00000 0.00000 1.89947 A9 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A10 1.87714 0.00000 0.00000 0.00000 0.00000 1.87714 A11 1.93542 0.00000 0.00000 0.00000 0.00000 1.93542 A12 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A13 1.90580 0.00000 0.00000 0.00000 0.00000 1.90580 A14 1.90510 0.00000 0.00000 0.00000 0.00000 1.90510 A15 1.90014 0.00000 0.00000 0.00000 0.00000 1.90014 A16 1.75869 0.00000 0.00000 0.00000 0.00000 1.75869 A17 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A18 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A19 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A20 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A21 1.93927 0.00000 0.00000 0.00000 0.00000 1.93926 A22 1.94323 0.00000 0.00000 0.00000 0.00000 1.94323 A23 1.93456 0.00000 0.00000 0.00000 0.00000 1.93456 A24 1.92326 0.00000 0.00000 0.00000 0.00000 1.92326 A25 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A26 1.92291 0.00000 0.00000 0.00000 0.00000 1.92291 A27 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A28 1.89664 0.00000 0.00000 0.00000 0.00000 1.89664 A29 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A30 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A31 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A32 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A33 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A34 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A35 1.89573 0.00000 0.00000 0.00000 0.00000 1.89573 A36 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A37 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A38 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A39 1.89141 0.00000 0.00000 0.00000 0.00000 1.89141 A40 1.88870 0.00000 0.00000 0.00000 0.00000 1.88870 A41 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A42 2.94903 0.00000 0.00000 0.00000 0.00000 2.94903 A43 3.20408 0.00000 0.00000 -0.00001 -0.00001 3.20407 D1 0.47241 0.00000 0.00000 0.00000 0.00000 0.47240 D2 -1.88214 0.00000 0.00000 -0.00001 -0.00001 -1.88214 D3 0.60804 0.00000 0.00000 -0.00001 -0.00001 0.60803 D4 2.70120 0.00000 0.00000 -0.00001 -0.00001 2.70120 D5 -1.46554 0.00000 0.00000 -0.00001 -0.00001 -1.46554 D6 3.09261 0.00000 0.00000 0.00000 0.00000 3.09260 D7 -1.09741 0.00000 0.00000 -0.00001 -0.00001 -1.09742 D8 1.01903 0.00000 0.00000 0.00000 0.00000 1.01903 D9 -0.74126 0.00000 0.00000 0.00000 0.00000 -0.74126 D10 -2.82395 0.00000 0.00000 0.00000 0.00000 -2.82395 D11 1.34307 0.00000 0.00000 0.00000 0.00000 1.34307 D12 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D13 1.07123 0.00000 0.00000 0.00000 0.00000 1.07123 D14 -1.04493 0.00000 0.00000 0.00000 0.00000 -1.04493 D15 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 D16 1.04693 0.00000 0.00000 0.00000 0.00000 1.04692 D17 3.11201 0.00000 0.00000 0.00000 0.00000 3.11200 D18 -1.10952 0.00000 0.00000 0.00000 0.00000 -1.10952 D19 3.06938 0.00000 0.00000 0.00000 0.00000 3.06938 D20 -1.11731 0.00000 0.00000 0.00000 0.00000 -1.11731 D21 0.97670 0.00000 0.00000 0.00000 0.00000 0.97670 D22 1.10008 0.00000 0.00000 0.00000 0.00000 1.10008 D23 -3.08661 0.00000 0.00000 0.00000 0.00000 -3.08662 D24 -0.99261 0.00000 0.00000 0.00000 0.00000 -0.99261 D25 -1.06547 0.00000 0.00000 0.00000 0.00000 -1.06547 D26 1.03102 0.00000 0.00000 0.00000 0.00000 1.03102 D27 3.12503 0.00000 0.00000 0.00000 0.00000 3.12503 D28 1.05470 0.00000 0.00000 0.00000 0.00000 1.05470 D29 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D30 -1.04530 0.00000 0.00000 0.00000 0.00000 -1.04530 D31 3.10950 0.00000 0.00000 0.00000 0.00000 3.10950 D32 -1.08171 0.00000 0.00000 0.00000 0.00000 -1.08171 D33 1.00951 0.00000 0.00000 0.00000 0.00000 1.00950 D34 -1.00322 0.00000 0.00000 0.00000 0.00000 -1.00322 D35 1.08876 0.00000 0.00000 0.00000 0.00000 1.08876 D36 -3.10321 0.00000 0.00000 0.00000 0.00000 -3.10322 D37 -3.08217 0.00000 0.00000 0.00000 0.00000 -3.08217 D38 -0.99348 0.00000 0.00000 0.00000 0.00000 -0.99348 D39 1.11095 0.00000 0.00000 0.00000 0.00000 1.11094 D40 1.05526 0.00000 0.00000 0.00000 0.00000 1.05526 D41 -3.13923 0.00000 0.00000 0.00000 0.00000 -3.13923 D42 -1.03480 0.00000 0.00000 0.00000 0.00000 -1.03481 D43 -1.11294 0.00000 0.00000 0.00000 0.00000 -1.11295 D44 0.97575 0.00000 0.00000 0.00000 0.00000 0.97575 D45 3.08017 0.00000 0.00000 0.00000 0.00000 3.08017 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.961397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.769112 -0.926642 -0.892263 2 8 0 -2.332399 -0.220515 -0.300843 3 6 0 -2.369596 1.165659 -0.553269 4 6 0 -2.920051 -0.573231 0.926936 5 1 0 -1.851035 1.338229 -1.492328 6 1 0 -3.403424 1.518110 -0.628951 7 1 0 -1.858969 1.722077 0.240025 8 1 0 -2.831408 -1.651711 1.035149 9 1 0 -3.978961 -0.295213 0.947171 10 1 0 -2.409426 -0.084792 1.764110 11 8 0 0.135091 -1.120538 -1.198127 12 8 0 0.760071 0.142801 -0.998223 13 6 0 1.581893 0.105854 0.177553 14 6 0 2.662816 -0.958022 0.033140 15 1 0 3.330828 -0.935455 0.894959 16 1 0 2.217485 -1.948353 -0.035969 17 1 0 3.249222 -0.778145 -0.867535 18 6 0 2.186790 1.503140 0.197665 19 1 0 1.405333 2.259891 0.268556 20 1 0 2.849321 1.607302 1.056563 21 1 0 2.762659 1.682381 -0.709521 22 6 0 0.729436 -0.134193 1.418780 23 1 0 1.349315 -0.101594 2.314988 24 1 0 -0.039628 0.634699 1.504555 25 1 0 0.247995 -1.109958 1.373183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.814458 0.000000 3 C 2.655972 1.409461 0.000000 4 C 2.839176 1.406125 2.348989 0.000000 5 H 2.580751 2.020155 1.086516 3.263329 0.000000 6 H 3.603574 2.068228 1.094875 2.651064 1.785410 7 H 3.079867 2.071313 1.095288 2.620340 1.774387 8 H 2.914396 2.020447 3.267096 1.087514 4.035964 9 H 3.753045 2.067435 2.641122 1.094986 3.625928 10 H 3.233520 2.070842 2.633526 1.095523 3.597385 11 O 0.974028 2.775548 3.451955 3.761559 3.174395 12 O 1.869048 3.190879 3.322505 4.214527 2.913943 13 C 2.781686 3.956900 4.155905 4.614134 4.011514 14 C 3.554643 5.060399 5.493548 5.667040 5.289109 15 H 4.472556 5.832086 6.245549 6.261447 6.141701 16 H 3.270611 4.874118 5.568301 5.404852 5.429130 17 H 4.021153 5.637959 5.953843 6.428223 5.557160 18 C 3.978585 4.862362 4.630167 5.560843 4.380331 19 H 4.028611 4.521865 4.015324 5.212388 3.814985 20 H 4.828235 5.659831 5.479388 6.169050 5.353745 21 H 4.394747 5.454140 5.160567 6.329216 4.692270 22 C 2.866101 3.512746 3.896484 3.708560 4.159495 23 H 3.931271 4.517934 4.864476 4.514047 5.177932 24 H 2.952062 3.040995 3.153618 3.176409 3.571758 25 H 2.490051 3.201859 3.967547 3.244029 4.314011 6 7 8 9 10 6 H 0.000000 7 H 1.783834 0.000000 8 H 3.625492 3.600043 0.000000 9 H 2.470535 3.010628 1.778962 0.000000 10 H 3.046977 2.427059 1.778957 1.781884 0.000000 11 O 4.450563 3.758327 3.750970 4.712631 4.040072 12 O 4.400287 3.299507 4.500400 5.141483 4.210462 13 C 5.243882 3.802054 4.827187 5.628167 4.299318 14 C 6.585504 5.260445 5.627764 6.737060 5.430140 15 H 7.327513 5.867318 6.205307 7.337961 5.867671 16 H 6.630431 5.492332 5.169779 6.488096 5.302966 17 H 7.041833 5.794085 6.430971 7.468134 6.279059 18 C 5.651019 4.051900 5.986383 6.466245 5.108862 19 H 4.947717 3.308433 5.817067 5.998308 4.720869 20 H 6.476553 4.779948 6.549222 7.089215 5.569400 21 H 6.168797 4.718333 6.741931 7.218376 5.999351 22 C 4.899371 3.396328 3.889684 4.734696 3.158187 23 H 5.820545 4.233715 4.638890 5.504448 3.798932 24 H 4.080121 2.468082 3.638962 4.085800 2.490176 25 H 4.924240 3.707259 3.144914 4.325789 2.875008 11 12 13 14 15 11 O 0.000000 12 O 1.423583 0.000000 13 C 2.343026 1.434993 0.000000 14 C 2.816350 2.428160 1.523510 0.000000 15 H 3.824658 3.369803 2.158187 1.090634 0.000000 16 H 2.524333 2.724503 2.160864 1.088049 1.769780 17 H 3.150292 2.657272 2.157232 1.089699 1.771381 18 C 3.611287 2.305688 1.522732 2.512168 2.782407 19 H 3.897689 2.550129 2.163176 3.462896 3.782876 20 H 4.460020 3.275953 2.152528 2.768224 2.592986 21 H 3.872881 2.542442 2.160219 2.744675 3.122537 22 C 2.859077 2.433016 1.524779 2.517271 2.771940 23 H 3.854162 3.374063 2.160036 2.768679 2.576470 24 H 3.227363 2.673085 2.161005 3.464827 3.767887 25 H 2.573809 2.730420 2.164951 2.765893 3.124582 16 17 18 19 20 16 H 0.000000 17 H 1.767872 0.000000 18 C 3.459527 2.732704 0.000000 19 H 4.296701 3.730990 1.090125 0.000000 20 H 3.772999 3.090700 1.089726 1.769725 0.000000 21 H 3.732708 2.513145 1.089375 1.769883 1.769802 22 C 2.760754 3.462836 2.509156 2.740710 2.767295 23 H 3.113074 3.767733 2.785604 3.125321 2.598842 24 H 3.760310 4.294121 2.723801 2.501371 3.081020 25 H 2.562715 3.760091 3.459631 3.730350 3.775003 21 22 23 24 25 21 H 0.000000 22 C 3.458844 0.000000 23 H 3.785203 1.090185 0.000000 24 H 3.721906 1.090876 1.768642 0.000000 25 H 4.296318 1.089028 1.765418 1.773080 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 1 0 -0.769113 -0.926642 -0.892262 2 8 0 -2.332399 -0.220514 -0.300843 3 6 0 -2.369595 1.165660 -0.553269 4 6 0 -2.920052 -0.573229 0.926937 5 1 0 -1.851034 1.338229 -1.492328 6 1 0 -3.403423 1.518112 -0.628951 7 1 0 -1.858968 1.722078 0.240025 8 1 0 -2.831410 -1.651710 1.035149 9 1 0 -3.978962 -0.295211 0.947171 10 1 0 -2.409426 -0.084791 1.764110 11 8 0 0.135089 -1.120539 -1.198126 12 8 0 0.760071 0.142800 -0.998223 13 6 0 1.581893 0.105852 0.177553 14 6 0 2.662815 -0.958025 0.033141 15 1 0 3.330827 -0.935459 0.894960 16 1 0 2.217483 -1.948355 -0.035969 17 1 0 3.249221 -0.778148 -0.867534 18 6 0 2.186791 1.503137 0.197665 19 1 0 1.405335 2.259889 0.268557 20 1 0 2.849322 1.607299 1.056563 21 1 0 2.762660 1.682378 -0.709521 22 6 0 0.729435 -0.134194 1.418780 23 1 0 1.349315 -0.101596 2.314988 24 1 0 -0.039628 0.634698 1.504556 25 1 0 0.247993 -1.109959 1.373183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4210976 0.7897133 0.7771034 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 524.3479413656 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. Nuclear repulsion after empirical dispersion term = 524.3316228843 Hartrees. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.76D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "dma-dme-conf2-avtz-default-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. LinEq1: Iter= 0 NonCon= 1 RMS=4.62D-08 Max=6.71D-07 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.18D-09 Max=9.85D-08 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.53D-09 Max=8.85D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.91D-09 Max=2.70D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.02D-10 Max=1.15D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.53D-10 Max=4.65D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.55D-10 Max=3.28D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=6.72D-11 Max=2.21D-09 NDo= 1 Linear equations converged to 2.459D-10 2.459D-09 after 7 iterations. SCF Done: E(RwB97XD) = -463.882810778 a.u. after 2 cycles Convg = 0.1229D-07 9 Fock formations. S**2 = 0.0000 -V/T = 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 782 NBasis= 782 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 782 NOA= 38 NOB= 38 NVA= 744 NVB= 744 **** Warning!!: The largest alpha MO coefficient is 0.10855016D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.62D-14 1.28D-09 XBig12= 3.43D+01 6.88D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.62D-14 1.28D-09 XBig12= 3.92D+00 1.79D-01. 75 vectors produced by pass 2 Test12= 3.62D-14 1.28D-09 XBig12= 1.38D-01 3.42D-02. 75 vectors produced by pass 3 Test12= 3.62D-14 1.28D-09 XBig12= 1.73D-03 3.81D-03. 75 vectors produced by pass 4 Test12= 3.62D-14 1.28D-09 XBig12= 1.45D-05 3.65D-04. 75 vectors produced by pass 5 Test12= 3.62D-14 1.28D-09 XBig12= 9.57D-08 2.55D-05. 75 vectors produced by pass 6 Test12= 3.62D-14 1.28D-09 XBig12= 6.59D-10 1.62D-06. 19 vectors produced by pass 7 Test12= 3.62D-14 1.28D-09 XBig12= 4.07D-12 1.46D-07. 3 vectors produced by pass 8 Test12= 3.62D-14 1.28D-09 XBig12= 2.49D-14 1.32D-08. 2 vectors produced by pass 9 Test12= 3.62D-14 1.28D-09 XBig12= 6.77D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 549 with 78 vectors. Isotropic polarizability for W= 0.000000 94.93 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. Calling FoFJK, ICntrl= 100127 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 1 -0.000000614 0.000001824 -0.000001221 2 8 -0.000000235 0.000001631 0.000000018 3 6 0.000000239 0.000001978 0.000001859 4 6 -0.000000129 0.000000227 -0.000000336 5 1 0.000000120 0.000003025 0.000001984 6 1 0.000000356 0.000002468 0.000002525 7 1 0.000000603 0.000000737 0.000002494 8 1 -0.000000514 0.000000051 -0.000001780 9 1 -0.000000020 0.000000600 0.000000239 10 1 0.000000218 -0.000001073 0.000000211 11 8 -0.000000749 0.000001888 -0.000001654 12 8 -0.000000233 0.000001388 -0.000000104 13 6 -0.000000019 -0.000000477 -0.000000312 14 6 -0.000000447 -0.000000694 -0.000001930 15 1 -0.000000272 -0.000002086 -0.000002030 16 1 -0.000000835 -0.000000435 -0.000003153 17 1 -0.000000555 0.000000276 -0.000001806 18 6 0.000000511 -0.000000733 0.000001418 19 1 0.000000811 -0.000000531 0.000002572 20 1 0.000000718 -0.000002119 0.000001428 21 1 0.000000403 0.000000251 0.000001544 22 6 0.000000133 -0.000001800 -0.000000465 23 1 0.000000319 -0.000003218 -0.000000541 24 1 0.000000437 -0.000001620 0.000000702 25 1 -0.000000246 -0.000001556 -0.000001661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003218 RMS 0.000001331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000010 RMS 0.000000002 Search for a local minimum. Step number 2 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -1.08D-09 DEPred=-4.96D-12 R= 2.18D+02 Trust test= 2.18D+02 RLast= 2.61D-05 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00138 0.00152 0.00284 0.00291 0.00320 Eigenvalues --- 0.00332 0.00609 0.01353 0.01464 0.01749 Eigenvalues --- 0.02474 0.04010 0.04094 0.04391 0.04430 Eigenvalues --- 0.04456 0.04578 0.04618 0.04637 0.06276 Eigenvalues --- 0.06357 0.06359 0.06463 0.06560 0.06763 Eigenvalues --- 0.08784 0.12065 0.12146 0.12477 0.12674 Eigenvalues --- 0.12902 0.12965 0.13945 0.13983 0.14520 Eigenvalues --- 0.14974 0.15118 0.15508 0.18072 0.18157 Eigenvalues --- 0.18488 0.18622 0.19155 0.19997 0.24890 Eigenvalues --- 0.26486 0.28152 0.29080 0.31438 0.32481 Eigenvalues --- 0.32495 0.32704 0.32836 0.33894 0.34032 Eigenvalues --- 0.34085 0.34152 0.34287 0.34328 0.34670 Eigenvalues --- 0.34732 0.34776 0.35005 0.35026 0.35535 Eigenvalues --- 0.39607 0.40405 0.47824 0.50263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.41803648D-15. DidBck=F Rises=F RFO-DIIS coefs: 1.00494 -0.00494 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42883 0.00000 0.00000 0.00000 0.00000 3.42883 R2 1.84065 0.00000 0.00000 0.00000 0.00000 1.84065 R3 2.66350 0.00000 0.00000 0.00000 0.00000 2.66350 R4 2.65719 0.00000 0.00000 0.00000 0.00000 2.65719 R5 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R6 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R7 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R8 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 2.07024 0.00000 0.00000 0.00000 0.00000 2.07024 R11 2.69018 0.00000 0.00000 0.00000 0.00000 2.69018 R12 2.71174 0.00000 0.00000 0.00000 0.00000 2.71174 R13 2.87902 0.00000 0.00000 0.00000 0.00000 2.87902 R14 2.87755 0.00000 0.00000 0.00000 0.00000 2.87755 R15 2.88141 0.00000 0.00000 0.00000 0.00000 2.88141 R16 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R17 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 R18 2.05923 0.00000 0.00000 0.00000 0.00000 2.05923 R19 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R20 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R21 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R22 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R23 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R24 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 A1 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A2 2.14964 0.00000 0.00000 0.00000 0.00000 2.14964 A3 1.97365 0.00000 0.00000 0.00000 0.00000 1.97365 A4 1.87381 0.00000 0.00000 0.00000 0.00000 1.87381 A5 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A6 1.93649 0.00000 0.00000 0.00000 0.00000 1.93649 A7 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A8 1.89947 0.00000 0.00000 0.00000 0.00000 1.89947 A9 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A10 1.87714 0.00000 0.00000 0.00000 0.00000 1.87714 A11 1.93542 0.00000 0.00000 0.00000 0.00000 1.93542 A12 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A13 1.90580 0.00000 0.00000 0.00000 0.00000 1.90580 A14 1.90510 0.00000 0.00000 0.00000 0.00000 1.90510 A15 1.90014 0.00000 0.00000 0.00000 0.00000 1.90014 A16 1.75869 0.00000 0.00000 0.00000 0.00000 1.75869 A17 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A18 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A19 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A20 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A21 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A22 1.94323 0.00000 0.00000 0.00000 0.00000 1.94323 A23 1.93456 0.00000 0.00000 0.00000 0.00000 1.93456 A24 1.92326 0.00000 0.00000 0.00000 0.00000 1.92326 A25 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A26 1.92291 0.00000 0.00000 0.00000 0.00000 1.92291 A27 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A28 1.89664 0.00000 0.00000 0.00000 0.00000 1.89664 A29 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A30 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A31 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A32 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A33 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A34 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A35 1.89573 0.00000 0.00000 0.00000 0.00000 1.89573 A36 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A37 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A38 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A39 1.89141 0.00000 0.00000 0.00000 0.00000 1.89141 A40 1.88870 0.00000 0.00000 0.00000 0.00000 1.88870 A41 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A42 2.94903 0.00000 0.00000 0.00000 0.00000 2.94903 A43 3.20407 0.00000 0.00000 0.00000 0.00000 3.20407 D1 0.47240 0.00000 0.00000 0.00000 0.00000 0.47241 D2 -1.88214 0.00000 0.00000 0.00000 0.00000 -1.88214 D3 0.60803 0.00000 0.00000 0.00000 0.00000 0.60803 D4 2.70120 0.00000 0.00000 0.00000 0.00000 2.70120 D5 -1.46554 0.00000 0.00000 0.00000 0.00000 -1.46554 D6 3.09260 0.00000 0.00000 0.00000 0.00000 3.09260 D7 -1.09742 0.00000 0.00000 0.00000 0.00000 -1.09742 D8 1.01903 0.00000 0.00000 0.00000 0.00000 1.01903 D9 -0.74126 0.00000 0.00000 0.00000 0.00000 -0.74126 D10 -2.82395 0.00000 0.00000 0.00000 0.00000 -2.82395 D11 1.34307 0.00000 0.00000 0.00000 0.00000 1.34307 D12 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D13 1.07123 0.00000 0.00000 0.00000 0.00000 1.07123 D14 -1.04493 0.00000 0.00000 0.00000 0.00000 -1.04493 D15 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 D16 1.04692 0.00000 0.00000 0.00000 0.00000 1.04692 D17 3.11200 0.00000 0.00000 0.00000 0.00000 3.11200 D18 -1.10952 0.00000 0.00000 0.00000 0.00000 -1.10952 D19 3.06938 0.00000 0.00000 0.00000 0.00000 3.06938 D20 -1.11731 0.00000 0.00000 0.00000 0.00000 -1.11731 D21 0.97670 0.00000 0.00000 0.00000 0.00000 0.97670 D22 1.10008 0.00000 0.00000 0.00000 0.00000 1.10008 D23 -3.08662 0.00000 0.00000 0.00000 0.00000 -3.08662 D24 -0.99261 0.00000 0.00000 0.00000 0.00000 -0.99261 D25 -1.06547 0.00000 0.00000 0.00000 0.00000 -1.06547 D26 1.03102 0.00000 0.00000 0.00000 0.00000 1.03102 D27 3.12503 0.00000 0.00000 0.00000 0.00000 3.12503 D28 1.05470 0.00000 0.00000 0.00000 0.00000 1.05470 D29 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D30 -1.04530 0.00000 0.00000 0.00000 0.00000 -1.04530 D31 3.10950 0.00000 0.00000 0.00000 0.00000 3.10950 D32 -1.08171 0.00000 0.00000 0.00000 0.00000 -1.08171 D33 1.00950 0.00000 0.00000 0.00000 0.00000 1.00950 D34 -1.00322 0.00000 0.00000 0.00000 0.00000 -1.00322 D35 1.08876 0.00000 0.00000 0.00000 0.00000 1.08876 D36 -3.10322 0.00000 0.00000 0.00000 0.00000 -3.10322 D37 -3.08217 0.00000 0.00000 0.00000 0.00000 -3.08217 D38 -0.99348 0.00000 0.00000 0.00000 0.00000 -0.99348 D39 1.11094 0.00000 0.00000 0.00000 0.00000 1.11094 D40 1.05526 0.00000 0.00000 0.00000 0.00000 1.05526 D41 -3.13923 0.00000 0.00000 0.00000 0.00000 -3.13923 D42 -1.03481 0.00000 0.00000 0.00000 0.00000 -1.03481 D43 -1.11295 0.00000 0.00000 0.00000 0.00000 -1.11295 D44 0.97575 0.00000 0.00000 0.00000 0.00000 0.97575 D45 3.08017 0.00000 0.00000 0.00000 0.00000 3.08017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-4.446224D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8145 -DE/DX = 0.0 ! ! R2 R(1,11) 0.974 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4095 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4061 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0865 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0949 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0953 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,9) 1.095 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(11,12) 1.4236 -DE/DX = 0.0 ! ! R12 R(12,13) 1.435 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5235 -DE/DX = 0.0 ! ! R14 R(13,18) 1.5227 -DE/DX = 0.0 ! ! R15 R(13,22) 1.5248 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0906 -DE/DX = 0.0 ! ! R17 R(14,16) 1.088 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0897 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0901 -DE/DX = 0.0 ! ! R20 R(18,20) 1.0897 -DE/DX = 0.0 ! ! R21 R(18,21) 1.0894 -DE/DX = 0.0 ! ! R22 R(22,23) 1.0902 -DE/DX = 0.0 ! ! R23 R(22,24) 1.0909 -DE/DX = 0.0 ! ! R24 R(22,25) 1.089 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.31 -DE/DX = 0.0 ! ! A2 A(1,2,4) 123.1654 -DE/DX = 0.0 ! ! A3 A(3,2,4) 113.082 -DE/DX = 0.0 ! ! A4 A(2,3,5) 107.3613 -DE/DX = 0.0 ! ! A5 A(2,3,6) 110.7254 -DE/DX = 0.0 ! ! A6 A(2,3,7) 110.9529 -DE/DX = 0.0 ! ! A7 A(5,3,6) 109.8639 -DE/DX = 0.0 ! ! A8 A(5,3,7) 108.8319 -DE/DX = 0.0 ! ! A9 A(6,3,7) 109.0711 -DE/DX = 0.0 ! ! A10 A(2,4,8) 107.5524 -DE/DX = 0.0 ! ! A11 A(2,4,9) 110.8916 -DE/DX = 0.0 ! ! A12 A(2,4,10) 111.1383 -DE/DX = 0.0 ! ! A13 A(8,4,9) 109.1946 -DE/DX = 0.0 ! ! A14 A(8,4,10) 109.1544 -DE/DX = 0.0 ! ! A15 A(9,4,10) 108.87 -DE/DX = 0.0 ! ! A16 A(1,11,12) 100.7657 -DE/DX = 0.0 ! ! A17 A(11,12,13) 110.0985 -DE/DX = 0.0 ! ! A18 A(12,13,14) 110.282 -DE/DX = 0.0 ! ! A19 A(12,13,18) 102.3978 -DE/DX = 0.0 ! ! A20 A(12,13,22) 110.5401 -DE/DX = 0.0 ! ! A21 A(14,13,18) 111.1117 -DE/DX = 0.0 ! ! A22 A(14,13,22) 111.3389 -DE/DX = 0.0 ! ! A23 A(18,13,22) 110.8423 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.1948 -DE/DX = 0.0 ! ! A25 A(13,14,16) 110.5619 -DE/DX = 0.0 ! ! A26 A(13,14,17) 110.1746 -DE/DX = 0.0 ! ! A27 A(15,14,16) 108.6458 -DE/DX = 0.0 ! ! A28 A(15,14,17) 108.6693 -DE/DX = 0.0 ! ! A29 A(16,14,17) 108.5422 -DE/DX = 0.0 ! ! A30 A(13,18,19) 110.6766 -DE/DX = 0.0 ! ! A31 A(13,18,20) 109.8548 -DE/DX = 0.0 ! ! A32 A(13,18,21) 110.4857 -DE/DX = 0.0 ! ! A33 A(19,18,20) 108.5554 -DE/DX = 0.0 ! ! A34 A(19,18,21) 108.5952 -DE/DX = 0.0 ! ! A35 A(20,18,21) 108.6171 -DE/DX = 0.0 ! ! A36 A(13,22,23) 110.2795 -DE/DX = 0.0 ! ! A37 A(13,22,24) 110.3153 -DE/DX = 0.0 ! ! A38 A(13,22,25) 110.7401 -DE/DX = 0.0 ! ! A39 A(23,22,24) 108.3696 -DE/DX = 0.0 ! ! A40 A(23,22,25) 108.2148 -DE/DX = 0.0 ! ! A41 A(24,22,25) 108.854 -DE/DX = 0.0 ! ! A42 L(2,1,11,19,-1) 168.9667 -DE/DX = 0.0 ! ! A43 L(2,1,11,19,-2) 183.5796 -DE/DX = 0.0 ! ! D1 D(3,2,11,12) 27.0668 -DE/DX = 0.0 ! ! D2 D(4,2,11,12) -107.8389 -DE/DX = 0.0 ! ! D3 D(1,2,3,5) 34.8377 -DE/DX = 0.0 ! ! D4 D(1,2,3,6) 154.7672 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) -83.9695 -DE/DX = 0.0 ! ! D6 D(4,2,3,5) 177.193 -DE/DX = 0.0 ! ! D7 D(4,2,3,6) -62.8775 -DE/DX = 0.0 ! ! D8 D(4,2,3,7) 58.3859 -DE/DX = 0.0 ! ! D9 D(1,2,4,8) -42.4711 -DE/DX = 0.0 ! ! D10 D(1,2,4,9) -161.8005 -DE/DX = 0.0 ! ! D11 D(1,2,4,10) 76.9523 -DE/DX = 0.0 ! ! D12 D(3,2,4,8) -179.2937 -DE/DX = 0.0 ! ! D13 D(3,2,4,9) 61.377 -DE/DX = 0.0 ! ! D14 D(3,2,4,10) -59.8703 -DE/DX = 0.0 ! ! D15 D(1,11,12,13) 103.4947 -DE/DX = 0.0 ! ! D16 D(11,12,13,14) 59.9842 -DE/DX = 0.0 ! ! D17 D(11,12,13,18) 178.3046 -DE/DX = 0.0 ! ! D18 D(11,12,13,22) -63.571 -DE/DX = 0.0 ! ! D19 D(12,13,14,15) 175.8626 -DE/DX = 0.0 ! ! D20 D(12,13,14,16) -64.0172 -DE/DX = 0.0 ! ! D21 D(12,13,14,17) 55.9608 -DE/DX = 0.0 ! ! D22 D(18,13,14,15) 63.0298 -DE/DX = 0.0 ! ! D23 D(18,13,14,16) -176.8501 -DE/DX = 0.0 ! ! D24 D(18,13,14,17) -56.8721 -DE/DX = 0.0 ! ! D25 D(22,13,14,15) -61.0471 -DE/DX = 0.0 ! ! D26 D(22,13,14,16) 59.0731 -DE/DX = 0.0 ! ! D27 D(22,13,14,17) 179.0511 -DE/DX = 0.0 ! ! D28 D(12,13,18,19) 60.4296 -DE/DX = 0.0 ! ! D29 D(12,13,18,20) -179.7088 -DE/DX = 0.0 ! ! D30 D(12,13,18,21) -59.8912 -DE/DX = 0.0 ! ! D31 D(14,13,18,19) 178.1611 -DE/DX = 0.0 ! ! D32 D(14,13,18,20) -61.9773 -DE/DX = 0.0 ! ! D33 D(14,13,18,21) 57.8403 -DE/DX = 0.0 ! ! D34 D(22,13,18,19) -57.4804 -DE/DX = 0.0 ! ! D35 D(22,13,18,20) 62.3812 -DE/DX = 0.0 ! ! D36 D(22,13,18,21) -177.8012 -DE/DX = 0.0 ! ! D37 D(12,13,22,23) -176.5955 -DE/DX = 0.0 ! ! D38 D(12,13,22,24) -56.9222 -DE/DX = 0.0 ! ! D39 D(12,13,22,25) 63.6524 -DE/DX = 0.0 ! ! D40 D(14,13,22,23) 60.462 -DE/DX = 0.0 ! ! D41 D(14,13,22,24) -179.8647 -DE/DX = 0.0 ! ! D42 D(14,13,22,25) -59.2901 -DE/DX = 0.0 ! ! D43 D(18,13,22,23) -63.7671 -DE/DX = 0.0 ! ! D44 D(18,13,22,24) 55.9062 -DE/DX = 0.0 ! ! D45 D(18,13,22,25) 176.4808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.769112 -0.926642 -0.892263 2 8 0 -2.332399 -0.220515 -0.300843 3 6 0 -2.369596 1.165659 -0.553269 4 6 0 -2.920051 -0.573231 0.926936 5 1 0 -1.851035 1.338229 -1.492328 6 1 0 -3.403424 1.518110 -0.628951 7 1 0 -1.858969 1.722077 0.240025 8 1 0 -2.831408 -1.651711 1.035149 9 1 0 -3.978961 -0.295213 0.947171 10 1 0 -2.409426 -0.084792 1.764110 11 8 0 0.135091 -1.120538 -1.198127 12 8 0 0.760071 0.142801 -0.998223 13 6 0 1.581893 0.105854 0.177553 14 6 0 2.662816 -0.958022 0.033140 15 1 0 3.330828 -0.935455 0.894959 16 1 0 2.217485 -1.948353 -0.035969 17 1 0 3.249222 -0.778145 -0.867535 18 6 0 2.186790 1.503140 0.197665 19 1 0 1.405333 2.259891 0.268556 20 1 0 2.849321 1.607302 1.056563 21 1 0 2.762659 1.682381 -0.709521 22 6 0 0.729436 -0.134193 1.418780 23 1 0 1.349315 -0.101594 2.314988 24 1 0 -0.039628 0.634699 1.504555 25 1 0 0.247995 -1.109958 1.373183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.814458 0.000000 3 C 2.655972 1.409461 0.000000 4 C 2.839176 1.406125 2.348989 0.000000 5 H 2.580751 2.020155 1.086516 3.263329 0.000000 6 H 3.603574 2.068228 1.094875 2.651064 1.785410 7 H 3.079867 2.071313 1.095288 2.620340 1.774387 8 H 2.914396 2.020447 3.267096 1.087514 4.035964 9 H 3.753045 2.067435 2.641122 1.094986 3.625928 10 H 3.233520 2.070842 2.633526 1.095523 3.597385 11 O 0.974028 2.775548 3.451955 3.761559 3.174395 12 O 1.869048 3.190879 3.322505 4.214527 2.913943 13 C 2.781686 3.956900 4.155905 4.614134 4.011514 14 C 3.554643 5.060399 5.493548 5.667040 5.289109 15 H 4.472556 5.832086 6.245549 6.261447 6.141701 16 H 3.270611 4.874118 5.568301 5.404852 5.429130 17 H 4.021153 5.637959 5.953843 6.428223 5.557160 18 C 3.978585 4.862362 4.630167 5.560843 4.380331 19 H 4.028611 4.521865 4.015324 5.212388 3.814985 20 H 4.828235 5.659831 5.479388 6.169050 5.353745 21 H 4.394747 5.454140 5.160567 6.329216 4.692270 22 C 2.866101 3.512746 3.896484 3.708560 4.159495 23 H 3.931271 4.517934 4.864476 4.514047 5.177932 24 H 2.952062 3.040995 3.153618 3.176409 3.571758 25 H 2.490051 3.201859 3.967547 3.244029 4.314011 6 7 8 9 10 6 H 0.000000 7 H 1.783834 0.000000 8 H 3.625492 3.600043 0.000000 9 H 2.470535 3.010628 1.778962 0.000000 10 H 3.046977 2.427059 1.778957 1.781884 0.000000 11 O 4.450563 3.758327 3.750970 4.712631 4.040072 12 O 4.400287 3.299507 4.500400 5.141483 4.210462 13 C 5.243882 3.802054 4.827187 5.628167 4.299318 14 C 6.585504 5.260445 5.627764 6.737060 5.430140 15 H 7.327513 5.867318 6.205307 7.337961 5.867671 16 H 6.630431 5.492332 5.169779 6.488096 5.302966 17 H 7.041833 5.794085 6.430971 7.468134 6.279059 18 C 5.651019 4.051900 5.986383 6.466245 5.108862 19 H 4.947717 3.308433 5.817067 5.998308 4.720869 20 H 6.476553 4.779948 6.549222 7.089215 5.569400 21 H 6.168797 4.718333 6.741931 7.218376 5.999351 22 C 4.899371 3.396328 3.889684 4.734696 3.158187 23 H 5.820545 4.233715 4.638890 5.504448 3.798932 24 H 4.080121 2.468082 3.638962 4.085800 2.490176 25 H 4.924240 3.707259 3.144914 4.325789 2.875008 11 12 13 14 15 11 O 0.000000 12 O 1.423583 0.000000 13 C 2.343026 1.434993 0.000000 14 C 2.816350 2.428160 1.523510 0.000000 15 H 3.824658 3.369803 2.158187 1.090634 0.000000 16 H 2.524333 2.724503 2.160864 1.088049 1.769780 17 H 3.150292 2.657272 2.157232 1.089699 1.771381 18 C 3.611287 2.305688 1.522732 2.512168 2.782407 19 H 3.897689 2.550129 2.163176 3.462896 3.782876 20 H 4.460020 3.275953 2.152528 2.768224 2.592986 21 H 3.872881 2.542442 2.160219 2.744675 3.122537 22 C 2.859077 2.433016 1.524779 2.517271 2.771940 23 H 3.854162 3.374063 2.160036 2.768679 2.576470 24 H 3.227363 2.673085 2.161005 3.464827 3.767887 25 H 2.573809 2.730420 2.164951 2.765893 3.124582 16 17 18 19 20 16 H 0.000000 17 H 1.767872 0.000000 18 C 3.459527 2.732704 0.000000 19 H 4.296701 3.730990 1.090125 0.000000 20 H 3.772999 3.090700 1.089726 1.769725 0.000000 21 H 3.732708 2.513145 1.089375 1.769883 1.769802 22 C 2.760754 3.462836 2.509156 2.740710 2.767295 23 H 3.113074 3.767733 2.785604 3.125321 2.598842 24 H 3.760310 4.294121 2.723801 2.501371 3.081020 25 H 2.562715 3.760091 3.459631 3.730350 3.775003 21 22 23 24 25 21 H 0.000000 22 C 3.458844 0.000000 23 H 3.785203 1.090185 0.000000 24 H 3.721906 1.090876 1.768642 0.000000 25 H 4.296318 1.089028 1.765418 1.773080 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 1 0 -0.769113 -0.926642 -0.892262 2 8 0 -2.332399 -0.220514 -0.300843 3 6 0 -2.369595 1.165660 -0.553269 4 6 0 -2.920052 -0.573229 0.926937 5 1 0 -1.851034 1.338229 -1.492328 6 1 0 -3.403423 1.518112 -0.628951 7 1 0 -1.858968 1.722078 0.240025 8 1 0 -2.831410 -1.651710 1.035149 9 1 0 -3.978962 -0.295211 0.947171 10 1 0 -2.409426 -0.084791 1.764110 11 8 0 0.135089 -1.120539 -1.198126 12 8 0 0.760071 0.142800 -0.998223 13 6 0 1.581893 0.105852 0.177553 14 6 0 2.662815 -0.958025 0.033141 15 1 0 3.330827 -0.935459 0.894960 16 1 0 2.217483 -1.948355 -0.035969 17 1 0 3.249221 -0.778148 -0.867534 18 6 0 2.186791 1.503137 0.197665 19 1 0 1.405335 2.259889 0.268557 20 1 0 2.849322 1.607299 1.056563 21 1 0 2.762660 1.682378 -0.709521 22 6 0 0.729435 -0.134194 1.418780 23 1 0 1.349315 -0.101596 2.314988 24 1 0 -0.039628 0.634698 1.504556 25 1 0 0.247993 -1.109959 1.373183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4210976 0.7897133 0.7771034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.28963 -19.28148 -19.27577 -10.33959 -10.33928 Alpha occ. eigenvalues -- -10.33478 -10.27220 -10.27134 -10.26254 -1.20969 Alpha occ. eigenvalues -- -1.16194 -0.99799 -0.87319 -0.83747 -0.78935 Alpha occ. eigenvalues -- -0.78538 -0.74977 -0.65199 -0.60498 -0.58264 Alpha occ. eigenvalues -- -0.58077 -0.57155 -0.55904 -0.54483 -0.52217 Alpha occ. eigenvalues -- -0.49668 -0.49516 -0.47568 -0.47129 -0.46459 Alpha occ. eigenvalues -- -0.45432 -0.44732 -0.43526 -0.41910 -0.40875 Alpha occ. eigenvalues -- -0.36790 -0.35926 -0.33484 Alpha virt. eigenvalues -- 0.02731 0.03563 0.03705 0.04227 0.04974 Alpha virt. eigenvalues -- 0.05129 0.05504 0.05953 0.06304 0.07021 Alpha virt. eigenvalues -- 0.07314 0.07692 0.07930 0.08652 0.09080 Alpha virt. eigenvalues -- 0.09135 0.11014 0.11356 0.11649 0.12021 Alpha virt. eigenvalues -- 0.12344 0.12619 0.12907 0.13317 0.13620 Alpha virt. eigenvalues -- 0.13834 0.14261 0.14276 0.14790 0.15291 Alpha virt. eigenvalues -- 0.15728 0.16077 0.16272 0.16517 0.17123 Alpha virt. eigenvalues -- 0.17648 0.18131 0.18520 0.18802 0.19114 Alpha virt. eigenvalues -- 0.20034 0.20378 0.21185 0.21562 0.22110 Alpha virt. eigenvalues -- 0.22355 0.23409 0.23821 0.24437 0.24668 Alpha virt. eigenvalues -- 0.25134 0.25390 0.25858 0.26336 0.26907 Alpha virt. eigenvalues -- 0.27136 0.28221 0.28437 0.28648 0.29501 Alpha virt. eigenvalues -- 0.29597 0.29980 0.30480 0.30997 0.31647 Alpha virt. eigenvalues -- 0.32110 0.32246 0.32522 0.33239 0.33429 Alpha virt. eigenvalues -- 0.33788 0.34184 0.34540 0.34797 0.35066 Alpha virt. eigenvalues -- 0.35710 0.36254 0.36798 0.36899 0.37190 Alpha virt. eigenvalues -- 0.37733 0.38109 0.38226 0.38370 0.38759 Alpha virt. eigenvalues -- 0.39404 0.39780 0.40097 0.40738 0.40847 Alpha virt. eigenvalues -- 0.41118 0.41573 0.41770 0.42012 0.42625 Alpha virt. eigenvalues -- 0.43387 0.44016 0.44161 0.44390 0.44968 Alpha virt. eigenvalues -- 0.45237 0.45520 0.45812 0.46246 0.46998 Alpha virt. eigenvalues -- 0.47126 0.47600 0.47860 0.48229 0.48756 Alpha virt. eigenvalues -- 0.49090 0.49779 0.50177 0.50334 0.51076 Alpha virt. eigenvalues -- 0.51295 0.52096 0.52443 0.52725 0.52901 Alpha virt. eigenvalues -- 0.53145 0.53755 0.54217 0.54863 0.55214 Alpha virt. eigenvalues -- 0.55494 0.56045 0.56693 0.57177 0.57631 Alpha virt. eigenvalues -- 0.57887 0.58165 0.58846 0.59058 0.60039 Alpha virt. eigenvalues -- 0.60750 0.61477 0.61701 0.62598 0.62936 Alpha virt. eigenvalues -- 0.63043 0.63698 0.63985 0.64974 0.65528 Alpha virt. eigenvalues -- 0.65979 0.66494 0.66884 0.67238 0.69209 Alpha virt. eigenvalues -- 0.69358 0.69867 0.70720 0.71538 0.72335 Alpha virt. eigenvalues -- 0.72978 0.73792 0.74474 0.74773 0.74896 Alpha virt. eigenvalues -- 0.75200 0.76966 0.77136 0.77498 0.77892 Alpha virt. eigenvalues -- 0.78009 0.78257 0.78715 0.79921 0.80119 Alpha virt. eigenvalues -- 0.80299 0.81053 0.81820 0.82610 0.83125 Alpha virt. eigenvalues -- 0.83178 0.83945 0.84515 0.84800 0.85200 Alpha virt. eigenvalues -- 0.86239 0.86491 0.86711 0.87331 0.87409 Alpha virt. eigenvalues -- 0.88770 0.89158 0.89679 0.90651 0.90944 Alpha virt. eigenvalues -- 0.91157 0.91838 0.92329 0.92898 0.93064 Alpha virt. eigenvalues -- 0.93272 0.93816 0.94168 0.95049 0.95458 Alpha virt. eigenvalues -- 0.96005 0.96391 0.96714 0.97555 0.98159 Alpha virt. eigenvalues -- 0.98861 0.99413 0.99685 1.00497 1.00852 Alpha virt. eigenvalues -- 1.01320 1.01463 1.02972 1.03348 1.03663 Alpha virt. eigenvalues -- 1.03956 1.04472 1.05640 1.05937 1.07523 Alpha virt. eigenvalues -- 1.07794 1.07942 1.08751 1.09098 1.09596 Alpha virt. eigenvalues -- 1.10044 1.10407 1.11528 1.12103 1.12740 Alpha virt. eigenvalues -- 1.13195 1.13709 1.14185 1.15004 1.15944 Alpha virt. eigenvalues -- 1.16482 1.16751 1.17399 1.17606 1.18448 Alpha virt. eigenvalues -- 1.18574 1.19007 1.20082 1.20352 1.20738 Alpha virt. eigenvalues -- 1.21514 1.21956 1.23104 1.23266 1.23534 Alpha virt. eigenvalues -- 1.24130 1.24806 1.25835 1.26015 1.26290 Alpha virt. eigenvalues -- 1.27488 1.27881 1.28133 1.29120 1.29834 Alpha virt. eigenvalues -- 1.31369 1.31623 1.32212 1.33871 1.34114 Alpha virt. eigenvalues -- 1.34419 1.35073 1.35385 1.36777 1.37053 Alpha virt. eigenvalues -- 1.37510 1.38209 1.39724 1.41052 1.41323 Alpha virt. eigenvalues -- 1.41381 1.42264 1.42624 1.42929 1.43800 Alpha virt. eigenvalues -- 1.44003 1.45216 1.45388 1.45460 1.46680 Alpha virt. eigenvalues -- 1.47283 1.48222 1.48505 1.48794 1.49967 Alpha virt. eigenvalues -- 1.50204 1.51294 1.52571 1.52961 1.53437 Alpha virt. eigenvalues -- 1.54322 1.54695 1.56002 1.56485 1.56889 Alpha virt. eigenvalues -- 1.57332 1.58389 1.58628 1.59346 1.59984 Alpha virt. eigenvalues -- 1.60290 1.60393 1.61189 1.61494 1.61968 Alpha virt. eigenvalues -- 1.62775 1.63390 1.63918 1.64374 1.65151 Alpha virt. eigenvalues -- 1.65426 1.65562 1.65812 1.66239 1.66806 Alpha virt. eigenvalues -- 1.68368 1.68792 1.69627 1.69762 1.70012 Alpha virt. eigenvalues -- 1.70955 1.71161 1.72046 1.72527 1.73532 Alpha virt. eigenvalues -- 1.73961 1.74571 1.75214 1.76980 1.77285 Alpha virt. eigenvalues -- 1.77587 1.79028 1.79305 1.79806 1.80223 Alpha virt. eigenvalues -- 1.81483 1.82362 1.82582 1.83865 1.84210 Alpha virt. eigenvalues -- 1.84644 1.85692 1.86210 1.86760 1.87145 Alpha virt. eigenvalues -- 1.88983 1.89684 1.90392 1.91275 1.91488 Alpha virt. eigenvalues -- 1.92080 1.92957 1.94212 1.94979 1.96623 Alpha virt. eigenvalues -- 1.97298 1.98568 1.99509 2.00021 2.01159 Alpha virt. eigenvalues -- 2.01792 2.02805 2.03351 2.04182 2.04570 Alpha virt. eigenvalues -- 2.05002 2.06603 2.07617 2.07911 2.08635 Alpha virt. eigenvalues -- 2.10118 2.10632 2.10713 2.11944 2.12586 Alpha virt. eigenvalues -- 2.13440 2.14570 2.15332 2.17218 2.17542 Alpha virt. eigenvalues -- 2.17834 2.18269 2.19579 2.19809 2.20396 Alpha virt. eigenvalues -- 2.21305 2.21816 2.23134 2.24339 2.24622 Alpha virt. eigenvalues -- 2.25677 2.27429 2.27947 2.29512 2.30680 Alpha virt. eigenvalues -- 2.31691 2.32698 2.33624 2.36342 2.37759 Alpha virt. eigenvalues -- 2.38742 2.40433 2.41177 2.42334 2.42792 Alpha virt. eigenvalues -- 2.44834 2.46120 2.46743 2.48578 2.51269 Alpha virt. eigenvalues -- 2.52849 2.53694 2.55037 2.55750 2.57438 Alpha virt. eigenvalues -- 2.58725 2.60021 2.61952 2.63394 2.64333 Alpha virt. eigenvalues -- 2.66576 2.69516 2.70730 2.71681 2.73272 Alpha virt. eigenvalues -- 2.74098 2.74621 2.77853 2.81770 2.83190 Alpha virt. eigenvalues -- 2.84254 2.86569 2.88152 2.89326 2.93087 Alpha virt. eigenvalues -- 2.94136 2.96749 2.97189 2.98735 3.00638 Alpha virt. eigenvalues -- 3.04167 3.05067 3.05892 3.06919 3.08651 Alpha virt. eigenvalues -- 3.12143 3.12333 3.16303 3.18088 3.18202 Alpha virt. eigenvalues -- 3.20017 3.22209 3.24657 3.26933 3.27673 Alpha virt. eigenvalues -- 3.28520 3.30732 3.31164 3.32230 3.33526 Alpha virt. eigenvalues -- 3.34114 3.35250 3.37694 3.38251 3.40953 Alpha virt. eigenvalues -- 3.41713 3.42237 3.43152 3.44253 3.44662 Alpha virt. eigenvalues -- 3.45996 3.46802 3.47720 3.49548 3.50199 Alpha virt. eigenvalues -- 3.52103 3.53077 3.53995 3.54554 3.56104 Alpha virt. eigenvalues -- 3.56471 3.56892 3.57856 3.58312 3.59519 Alpha virt. eigenvalues -- 3.60568 3.60890 3.61632 3.62985 3.63597 Alpha virt. eigenvalues -- 3.63817 3.64782 3.65616 3.66825 3.67260 Alpha virt. eigenvalues -- 3.68508 3.69511 3.70204 3.71908 3.72713 Alpha virt. eigenvalues -- 3.73233 3.73341 3.74623 3.75218 3.76786 Alpha virt. eigenvalues -- 3.77952 3.78806 3.79536 3.80382 3.81596 Alpha virt. eigenvalues -- 3.82402 3.84793 3.85652 3.86686 3.88333 Alpha virt. eigenvalues -- 3.88558 3.91074 3.91349 3.92032 3.92261 Alpha virt. eigenvalues -- 3.93847 3.94822 3.95595 3.96985 3.97713 Alpha virt. eigenvalues -- 3.98546 3.98769 4.00319 4.00849 4.02528 Alpha virt. eigenvalues -- 4.03081 4.03354 4.04622 4.05535 4.06302 Alpha virt. eigenvalues -- 4.06594 4.07850 4.08039 4.09563 4.10380 Alpha virt. eigenvalues -- 4.13457 4.14016 4.14582 4.15799 4.16706 Alpha virt. eigenvalues -- 4.17989 4.18360 4.19568 4.21862 4.22751 Alpha virt. eigenvalues -- 4.24987 4.25415 4.26529 4.27507 4.28905 Alpha virt. eigenvalues -- 4.29866 4.30862 4.32446 4.34153 4.36186 Alpha virt. eigenvalues -- 4.38846 4.39619 4.39837 4.41360 4.42411 Alpha virt. eigenvalues -- 4.42754 4.43524 4.44707 4.46611 4.47507 Alpha virt. eigenvalues -- 4.48520 4.49445 4.50539 4.52836 4.54463 Alpha virt. eigenvalues -- 4.56337 4.57715 4.58267 4.59304 4.60103 Alpha virt. eigenvalues -- 4.61011 4.61301 4.62734 4.64368 4.65450 Alpha virt. eigenvalues -- 4.65621 4.66395 4.66982 4.68417 4.68569 Alpha virt. eigenvalues -- 4.69445 4.72184 4.73211 4.75398 4.76801 Alpha virt. eigenvalues -- 4.77876 4.79061 4.80427 4.81494 4.83171 Alpha virt. eigenvalues -- 4.84687 4.85119 4.86390 4.87820 4.88528 Alpha virt. eigenvalues -- 4.88715 4.90695 4.92007 4.93096 4.94811 Alpha virt. eigenvalues -- 4.95856 5.00218 5.00820 5.02820 5.04179 Alpha virt. eigenvalues -- 5.04882 5.06691 5.08590 5.08872 5.09935 Alpha virt. eigenvalues -- 5.11094 5.11462 5.13261 5.14442 5.14917 Alpha virt. eigenvalues -- 5.15665 5.17020 5.17856 5.19283 5.20915 Alpha virt. eigenvalues -- 5.22001 5.24028 5.24911 5.27866 5.28659 Alpha virt. eigenvalues -- 5.30311 5.31039 5.31836 5.32398 5.33394 Alpha virt. eigenvalues -- 5.34437 5.36153 5.37896 5.39124 5.41233 Alpha virt. eigenvalues -- 5.41785 5.43125 5.44592 5.47922 5.48897 Alpha virt. eigenvalues -- 5.50374 5.50717 5.52409 5.53591 5.56679 Alpha virt. eigenvalues -- 5.57583 5.58061 5.60000 5.65891 5.66502 Alpha virt. eigenvalues -- 5.67975 5.72093 5.75644 5.83310 5.84151 Alpha virt. eigenvalues -- 5.84317 5.85045 5.85262 5.86986 5.88323 Alpha virt. eigenvalues -- 5.90840 5.93245 5.94240 5.99323 6.00377 Alpha virt. eigenvalues -- 6.02163 6.04521 6.05593 6.08928 6.10924 Alpha virt. eigenvalues -- 6.13285 6.20045 6.25639 6.28161 6.39355 Alpha virt. eigenvalues -- 6.43910 6.47678 6.52623 6.53861 6.54581 Alpha virt. eigenvalues -- 6.55741 6.57950 6.58707 6.61095 6.66830 Alpha virt. eigenvalues -- 6.67786 6.71890 6.74746 6.75594 6.78257 Alpha virt. eigenvalues -- 6.81641 6.83079 6.87306 6.89334 6.91075 Alpha virt. eigenvalues -- 6.99939 7.01941 7.04453 7.05675 7.10872 Alpha virt. eigenvalues -- 7.13286 7.15317 7.19857 7.23931 7.26211 Alpha virt. eigenvalues -- 7.31010 7.33227 7.37959 7.41033 7.43959 Alpha virt. eigenvalues -- 7.52645 7.55457 7.60521 7.72888 7.85724 Alpha virt. eigenvalues -- 7.88626 7.94477 7.99738 8.39535 8.52074 Alpha virt. eigenvalues -- 15.25679 15.91434 16.44778 17.46985 17.60096 Alpha virt. eigenvalues -- 17.89768 17.96795 18.02834 19.50613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.489855 -0.034384 0.003886 -0.001874 0.002580 0.001485 2 O -0.034384 8.419436 0.033957 0.050679 0.017569 -0.054442 3 C 0.003886 0.033957 5.562952 0.029440 0.321462 0.464826 4 C -0.001874 0.050679 0.029440 5.539858 0.001150 0.001574 5 H 0.002580 0.017569 0.321462 0.001150 0.339063 -0.026839 6 H 0.001485 -0.054442 0.464826 0.001574 -0.026839 0.430386 7 H -0.006014 0.017805 0.305227 -0.007956 0.009925 -0.014254 8 H 0.004904 0.024232 -0.000918 0.356769 0.000544 0.002749 9 H -0.001673 -0.056620 0.007934 0.460664 0.002790 -0.001770 10 H -0.000858 0.001843 -0.009253 0.310934 -0.002778 -0.000443 11 O 0.115691 -0.104215 0.005621 0.004891 0.014170 -0.001622 12 O 0.030192 0.005660 -0.007733 0.002545 0.009827 -0.001724 13 C -0.019555 -0.035344 -0.003683 0.006554 0.001733 -0.001048 14 C -0.003385 0.001645 -0.000931 0.000019 -0.000756 0.000057 15 H -0.001423 -0.000394 0.000318 0.000004 0.000154 -0.000010 16 H -0.001351 -0.000648 0.000253 -0.000001 0.000023 0.000073 17 H -0.000135 0.000718 0.000240 -0.000267 -0.000098 0.000017 18 C 0.003815 0.008033 -0.003763 -0.000718 -0.001418 -0.000627 19 H 0.000896 0.000947 0.002318 -0.000475 -0.000020 0.000141 20 H -0.000004 0.000958 -0.000886 -0.000005 -0.000339 -0.000089 21 H 0.000516 -0.000566 -0.000424 0.000190 0.000044 -0.000019 22 C 0.034465 0.003212 -0.015173 -0.014145 -0.001466 -0.000058 23 H 0.005793 0.003556 -0.001582 -0.001559 -0.000362 -0.000048 24 H 0.005025 -0.011191 0.008138 -0.003966 0.005126 0.001146 25 H -0.015005 0.012135 -0.002852 0.005796 -0.000785 -0.000964 7 8 9 10 11 12 1 H -0.006014 0.004904 -0.001673 -0.000858 0.115691 0.030192 2 O 0.017805 0.024232 -0.056620 0.001843 -0.104215 0.005660 3 C 0.305227 -0.000918 0.007934 -0.009253 0.005621 -0.007733 4 C -0.007956 0.356769 0.460664 0.310934 0.004891 0.002545 5 H 0.009925 0.000544 0.002790 -0.002778 0.014170 0.009827 6 H -0.014254 0.002749 -0.001770 -0.000443 -0.001622 -0.001724 7 H 0.338948 -0.003278 0.000867 0.002618 -0.000459 0.005251 8 H -0.003278 0.321513 -0.011769 0.012613 0.000187 0.000190 9 H 0.000867 -0.011769 0.400454 -0.008767 0.000899 -0.000025 10 H 0.002618 0.012613 -0.008767 0.314363 -0.001446 0.001511 11 O -0.000459 0.000187 0.000899 -0.001446 8.876741 -0.267105 12 O 0.005251 0.000190 -0.000025 0.001511 -0.267105 8.991482 13 C -0.001853 0.004502 0.001904 -0.005725 -0.083009 -0.360784 14 C 0.000737 -0.000581 -0.000160 0.001106 -0.007386 0.016853 15 H 0.000077 0.000059 0.000022 -0.000089 0.000349 -0.009578 16 H -0.000166 0.000034 0.000079 0.000007 -0.009596 0.011569 17 H 0.000078 -0.000068 -0.000056 0.000100 0.005682 -0.003355 18 C 0.001578 -0.000641 -0.000182 0.001663 0.020050 0.046061 19 H 0.000732 -0.000062 -0.000083 0.000189 0.001178 0.013147 20 H 0.000041 0.000000 -0.000024 0.000157 0.001731 -0.009132 21 H -0.000288 -0.000038 0.000055 -0.000055 -0.004321 0.025048 22 C -0.000728 -0.000182 -0.000112 0.005478 -0.010666 0.091303 23 H 0.001438 -0.000797 -0.000239 0.001573 0.017222 0.003716 24 H -0.008509 0.005509 -0.001373 -0.005405 -0.028622 -0.003961 25 H -0.000020 -0.005946 0.001077 0.003186 0.003367 -0.006894 13 14 15 16 17 18 1 H -0.019555 -0.003385 -0.001423 -0.001351 -0.000135 0.003815 2 O -0.035344 0.001645 -0.000394 -0.000648 0.000718 0.008033 3 C -0.003683 -0.000931 0.000318 0.000253 0.000240 -0.003763 4 C 0.006554 0.000019 0.000004 -0.000001 -0.000267 -0.000718 5 H 0.001733 -0.000756 0.000154 0.000023 -0.000098 -0.001418 6 H -0.001048 0.000057 -0.000010 0.000073 0.000017 -0.000627 7 H -0.001853 0.000737 0.000077 -0.000166 0.000078 0.001578 8 H 0.004502 -0.000581 0.000059 0.000034 -0.000068 -0.000641 9 H 0.001904 -0.000160 0.000022 0.000079 -0.000056 -0.000182 10 H -0.005725 0.001106 -0.000089 0.000007 0.000100 0.001663 11 O -0.083009 -0.007386 0.000349 -0.009596 0.005682 0.020050 12 O -0.360784 0.016853 -0.009578 0.011569 -0.003355 0.046061 13 C 5.708969 -0.453537 -0.003179 -0.062684 -0.053970 -0.590955 14 C -0.453537 6.851399 0.424025 0.437131 0.469163 -0.115057 15 H -0.003179 0.424025 0.373582 -0.000606 0.002706 -0.018948 16 H -0.062684 0.437131 -0.000606 0.347108 0.015724 0.008264 17 H -0.053970 0.469163 0.002706 0.015724 0.371197 -0.032602 18 C -0.590955 -0.115057 -0.018948 0.008264 -0.032602 6.767665 19 H -0.095805 0.021444 0.001445 0.002580 0.000420 0.420708 20 H -0.023706 -0.019257 -0.004208 0.001263 -0.005916 0.462014 21 H -0.069520 -0.057119 -0.004512 -0.004094 -0.011238 0.442471 22 C -0.337116 0.029629 -0.014205 -0.032615 0.005862 -0.025706 23 H -0.166070 0.015402 -0.011050 0.002830 0.003755 0.040729 24 H 0.133842 0.020413 0.005796 -0.004365 0.002034 -0.144948 25 H 0.035693 -0.105885 -0.001794 -0.015727 -0.008126 0.047355 19 20 21 22 23 24 1 H 0.000896 -0.000004 0.000516 0.034465 0.005793 0.005025 2 O 0.000947 0.000958 -0.000566 0.003212 0.003556 -0.011191 3 C 0.002318 -0.000886 -0.000424 -0.015173 -0.001582 0.008138 4 C -0.000475 -0.000005 0.000190 -0.014145 -0.001559 -0.003966 5 H -0.000020 -0.000339 0.000044 -0.001466 -0.000362 0.005126 6 H 0.000141 -0.000089 -0.000019 -0.000058 -0.000048 0.001146 7 H 0.000732 0.000041 -0.000288 -0.000728 0.001438 -0.008509 8 H -0.000062 0.000000 -0.000038 -0.000182 -0.000797 0.005509 9 H -0.000083 -0.000024 0.000055 -0.000112 -0.000239 -0.001373 10 H 0.000189 0.000157 -0.000055 0.005478 0.001573 -0.005405 11 O 0.001178 0.001731 -0.004321 -0.010666 0.017222 -0.028622 12 O 0.013147 -0.009132 0.025048 0.091303 0.003716 -0.003961 13 C -0.095805 -0.023706 -0.069520 -0.337116 -0.166070 0.133842 14 C 0.021444 -0.019257 -0.057119 0.029629 0.015402 0.020413 15 H 0.001445 -0.004208 -0.004512 -0.014205 -0.011050 0.005796 16 H 0.002580 0.001263 -0.004094 -0.032615 0.002830 -0.004365 17 H 0.000420 -0.005916 -0.011238 0.005862 0.003755 0.002034 18 C 0.420708 0.462014 0.442471 -0.025706 0.040729 -0.144948 19 H 0.364656 0.002968 0.008408 -0.035366 0.011506 -0.033478 20 H 0.002968 0.371453 -0.006736 -0.019461 -0.011576 -0.007773 21 H 0.008408 -0.006736 0.389104 0.024825 0.003949 -0.005289 22 C -0.035366 -0.019461 0.024825 6.562148 0.538613 0.227460 23 H 0.011506 -0.011576 0.003949 0.538613 0.693835 -0.175419 24 H -0.033478 -0.007773 -0.005289 0.227460 -0.175419 0.669851 25 H -0.002108 0.006341 0.004456 0.297593 -0.078626 -0.013573 25 1 H -0.015005 2 O 0.012135 3 C -0.002852 4 C 0.005796 5 H -0.000785 6 H -0.000964 7 H -0.000020 8 H -0.005946 9 H 0.001077 10 H 0.003186 11 O 0.003367 12 O -0.006894 13 C 0.035693 14 C -0.105885 15 H -0.001794 16 H -0.015727 17 H -0.008126 18 C 0.047355 19 H -0.002108 20 H 0.006341 21 H 0.004456 22 C 0.297593 23 H -0.078626 24 H -0.013573 25 H 0.506330 Mulliken charges: 1 1 H 0.386560 2 O -0.304579 3 C -0.699373 4 C -0.740101 5 H 0.308704 6 H 0.201502 7 H 0.358206 8 H 0.290472 9 H 0.206109 10 H 0.377476 11 O -0.549334 12 O -0.584067 13 C 2.474347 14 C -1.524970 15 H 0.261457 16 H 0.304914 17 H 0.238137 18 C -1.334842 19 H 0.313714 20 H 0.262186 21 H 0.265156 22 C -1.313590 23 H 0.103409 24 H 0.363533 25 H 0.334973 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.304579 3 C 0.169039 4 C 0.133957 11 O -0.162774 12 O -0.584067 13 C 2.474347 14 C -0.720461 18 C -0.493787 22 C -0.511675 APT charges: 1 1 H 0.391365 2 O -0.782983 3 C 0.439661 4 C 0.462147 5 H 0.018969 6 H -0.045164 7 H -0.030604 8 H 0.004093 9 H -0.045682 10 H -0.033379 11 O -0.405948 12 O -0.362570 13 C 0.482082 14 C -0.022470 15 H -0.007343 16 H 0.011658 17 H -0.009317 18 C 0.002675 19 H -0.009353 20 H -0.004585 21 H -0.001670 22 C -0.031460 23 H -0.004524 24 H -0.022059 25 H 0.006459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 O -0.782983 3 C 0.382863 4 C 0.387178 11 O -0.014583 12 O -0.362570 13 C 0.482082 14 C -0.027471 18 C -0.012933 22 C -0.051584 Electronic spatial extent (au): = 1720.7536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6463 Y= 1.2830 Z= 2.7268 Tot= 3.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6742 YY= -57.8807 ZZ= -60.7702 XY= -0.1982 XZ= -0.0954 YZ= -2.5999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7675 YY= -1.4390 ZZ= -4.3285 XY= -0.1982 XZ= -0.0954 YZ= -2.5999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8706 YYY= -4.2736 ZZZ= -5.1262 XYY= -9.0734 XXY= 1.8541 XXZ= 2.9892 XZZ= -4.2831 YZZ= 1.6716 YYZ= -1.4052 XYZ= 3.3759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1498.6995 YYYY= -380.1985 ZZZZ= -347.3116 XXXY= 0.3626 XXXZ= -17.8613 YYYX= 6.2570 YYYZ= -1.9192 ZZZX= 5.6375 ZZZY= -1.9952 XXYY= -318.5769 XXZZ= -306.8480 YYZZ= -124.1100 XXYZ= -9.1366 YYXZ= -0.5576 ZZXY= 1.8854 N-N= 5.243316228843D+02 E-N=-2.133011132590D+03 KE= 4.610878220366D+02 Exact polarizability: 104.107 2.060 92.490 -0.234 -0.934 88.202 Approx polarizability: 98.862 2.983 100.918 0.592 0.594 96.472 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -10.4244 -0.0005 -0.0003 0.0010 9.2482 12.8642 Low frequencies --- 38.3734 45.7482 67.3493 Diagonal vibrational polarizability: 34.2598146 9.4653180 16.7633149 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 -- 37.8389 45.5783 67.1408 Red. masses -- 2.6998 3.1016 4.3280 Frc consts -- 0.0023 0.0038 0.0115 IR Inten -- 0.3843 0.7961 0.3245 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 -0.03 -0.03 -0.11 0.05 0.06 -0.10 -0.11 2 8 0.01 0.04 -0.02 -0.01 0.05 -0.04 0.17 0.02 0.12 3 6 0.02 0.08 0.21 0.16 0.08 0.06 0.16 0.01 0.05 4 6 -0.04 -0.17 -0.10 -0.09 0.04 -0.09 0.13 0.07 0.11 5 1 0.10 0.25 0.28 0.18 0.09 0.07 0.16 -0.03 0.05 6 1 0.03 0.09 0.19 0.21 0.21 0.10 0.15 0.00 0.03 7 1 -0.05 -0.04 0.35 0.24 -0.05 0.10 0.15 0.05 0.03 8 1 -0.05 -0.19 -0.29 -0.24 0.02 -0.17 0.17 0.08 0.17 9 1 -0.04 -0.16 -0.10 -0.06 0.17 -0.10 0.11 0.02 0.04 10 1 -0.07 -0.32 0.00 -0.05 -0.10 -0.03 0.07 0.14 0.10 11 8 0.00 -0.03 0.02 -0.01 -0.13 0.10 0.05 -0.05 -0.16 12 8 0.04 -0.04 -0.05 -0.06 -0.09 0.02 0.02 -0.05 -0.11 13 6 0.00 0.02 -0.02 -0.01 -0.01 -0.01 -0.11 -0.01 -0.02 14 6 -0.04 -0.03 0.10 0.10 0.11 -0.07 -0.05 0.04 0.10 15 1 -0.06 0.01 0.12 0.13 0.16 -0.09 -0.14 0.06 0.17 16 1 -0.07 -0.02 0.16 0.20 0.07 -0.08 0.00 0.02 0.05 17 1 0.00 -0.12 0.10 0.06 0.20 -0.08 0.04 0.06 0.16 18 6 0.05 0.00 -0.11 -0.16 0.06 -0.03 -0.18 0.02 0.04 19 1 0.07 0.03 -0.19 -0.24 -0.03 0.04 -0.23 -0.02 -0.06 20 1 0.02 0.04 -0.09 -0.12 0.12 -0.07 -0.29 0.06 0.12 21 1 0.09 -0.09 -0.10 -0.25 0.14 -0.06 -0.08 0.04 0.11 22 6 -0.05 0.14 -0.03 0.08 -0.11 0.03 -0.22 -0.04 -0.11 23 1 -0.08 0.18 -0.01 0.11 -0.03 0.00 -0.30 -0.06 -0.05 24 1 -0.02 0.17 -0.11 -0.01 -0.20 0.06 -0.22 -0.04 -0.15 25 1 -0.09 0.16 0.02 0.19 -0.17 0.05 -0.22 -0.04 -0.17 4 5 6 A A A Frequencies -- 94.9051 102.5455 141.1615 Red. masses -- 2.4927 2.7035 2.4629 Frc consts -- 0.0132 0.0167 0.0289 IR Inten -- 2.0985 1.9768 3.6907 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.01 -0.06 0.01 -0.03 0.02 -0.02 -0.09 0.04 2 8 -0.03 0.00 -0.14 -0.04 -0.13 0.02 0.21 0.02 0.04 3 6 0.06 0.03 -0.02 0.24 -0.12 0.01 0.05 0.00 -0.03 4 6 0.26 -0.04 -0.01 -0.13 0.01 0.02 0.00 -0.03 -0.08 5 1 -0.16 0.05 -0.13 0.20 -0.24 -0.03 0.22 0.03 0.07 6 1 0.07 0.14 0.27 0.31 0.10 0.09 0.01 -0.17 -0.27 7 1 0.32 -0.09 -0.10 0.43 -0.22 -0.04 -0.21 0.11 0.05 8 1 0.21 -0.06 -0.11 -0.43 -0.02 0.00 0.25 0.00 0.03 9 1 0.28 0.03 0.27 -0.05 0.30 0.03 -0.08 -0.30 -0.35 10 1 0.50 -0.14 -0.11 0.01 -0.14 0.03 -0.33 0.16 0.01 11 8 -0.04 -0.01 0.04 0.01 0.07 -0.06 -0.01 -0.01 0.01 12 8 -0.09 0.01 0.06 -0.04 0.08 0.02 -0.13 0.04 0.08 13 6 -0.05 0.01 0.03 -0.02 0.04 0.00 -0.05 0.01 0.02 14 6 -0.08 -0.01 0.00 -0.07 -0.02 -0.02 -0.10 -0.02 -0.08 15 1 -0.01 0.03 -0.06 -0.03 -0.01 -0.06 0.05 0.04 -0.19 16 1 -0.09 -0.01 0.08 -0.11 0.00 0.04 -0.12 -0.02 0.07 17 1 -0.14 -0.06 -0.06 -0.11 -0.07 -0.06 -0.25 -0.10 -0.19 18 6 -0.03 0.00 -0.01 0.06 0.00 -0.01 0.00 -0.01 -0.03 19 1 -0.02 0.01 -0.03 0.09 0.05 -0.04 0.02 0.01 -0.03 20 1 -0.03 0.01 -0.01 0.04 -0.02 0.01 0.02 -0.01 -0.04 21 1 -0.02 -0.04 -0.01 0.09 -0.04 0.00 -0.02 -0.05 -0.05 22 6 -0.01 0.03 0.06 -0.01 0.07 0.01 0.04 0.03 0.08 23 1 0.04 -0.07 0.03 0.01 0.00 0.00 0.11 -0.06 0.03 24 1 0.07 0.10 0.13 0.06 0.13 0.06 0.09 0.08 0.17 25 1 -0.10 0.08 0.03 -0.09 0.11 0.00 -0.04 0.06 0.08 7 8 9 A A A Frequencies -- 186.1898 212.4657 236.1806 Red. masses -- 1.1402 1.0680 1.8698 Frc consts -- 0.0233 0.0284 0.0615 IR Inten -- 0.6781 0.3616 3.8101 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.05 0.06 0.01 -0.02 0.00 -0.11 0.19 0.17 2 8 0.03 -0.01 0.00 0.04 0.00 0.01 0.02 -0.02 -0.01 3 6 0.04 -0.01 -0.01 -0.03 0.00 -0.02 0.06 -0.02 -0.03 4 6 0.02 -0.02 -0.01 0.03 0.01 0.01 0.03 -0.03 0.00 5 1 0.03 -0.03 -0.02 0.24 0.04 0.14 0.25 -0.03 0.08 6 1 0.05 0.00 0.00 -0.05 -0.13 -0.35 0.07 -0.03 -0.24 7 1 0.07 -0.02 -0.02 -0.35 0.07 0.13 -0.10 -0.02 0.07 8 1 0.10 -0.01 0.02 -0.37 -0.05 -0.20 0.07 -0.02 0.00 9 1 0.00 -0.10 -0.05 0.14 0.40 0.17 0.02 -0.07 0.00 10 1 -0.04 0.04 -0.01 0.30 -0.34 0.04 0.02 0.00 -0.01 11 8 -0.05 0.02 0.04 0.01 -0.01 -0.01 -0.15 0.06 0.13 12 8 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.04 13 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 -0.03 14 6 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 -0.03 15 1 -0.24 -0.26 0.17 -0.03 -0.04 0.01 -0.06 -0.10 0.04 16 1 -0.07 0.04 -0.35 -0.02 0.01 -0.05 0.01 0.02 -0.19 17 1 0.22 0.17 0.19 0.01 0.02 0.02 0.11 0.10 0.05 18 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.03 19 1 0.05 0.01 0.36 0.00 0.00 0.09 -0.04 0.00 -0.39 20 1 0.30 -0.13 -0.21 0.06 -0.03 -0.05 -0.36 0.12 0.30 21 1 -0.29 0.11 -0.17 -0.08 0.03 -0.04 0.39 -0.09 0.25 22 6 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.06 23 1 -0.05 0.24 0.01 0.01 0.00 0.01 -0.04 -0.03 -0.04 24 1 -0.14 -0.09 -0.14 0.01 0.01 0.01 -0.01 -0.01 -0.07 25 1 0.14 -0.06 0.11 -0.01 0.01 0.02 -0.02 -0.01 -0.09 10 11 12 A A A Frequencies -- 256.2256 269.1060 274.3170 Red. masses -- 1.2697 1.3762 1.2674 Frc consts -- 0.0491 0.0587 0.0562 IR Inten -- 1.0617 6.9875 2.8367 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.10 0.05 0.00 0.02 0.08 0.00 0.00 0.02 2 8 -0.02 -0.01 -0.01 0.10 0.02 0.05 0.04 0.01 0.02 3 6 0.03 -0.01 0.00 -0.04 0.00 -0.03 -0.02 0.00 -0.01 4 6 0.02 -0.01 0.01 -0.02 -0.02 -0.03 -0.02 -0.01 -0.01 5 1 0.17 -0.01 0.07 -0.38 -0.05 -0.23 -0.14 -0.02 -0.08 6 1 0.05 0.01 -0.15 -0.08 -0.05 0.31 -0.03 -0.02 0.12 7 1 -0.07 -0.03 0.08 0.22 0.08 -0.25 0.08 0.03 -0.09 8 1 0.09 0.00 0.04 -0.25 -0.06 -0.17 -0.08 -0.01 -0.04 9 1 0.00 -0.07 0.02 0.04 0.19 -0.05 -0.01 0.04 -0.05 10 1 0.01 0.05 -0.02 0.03 -0.24 0.07 -0.03 -0.05 0.02 11 8 -0.06 0.03 0.05 -0.01 0.00 0.06 0.01 -0.04 0.08 12 8 0.04 0.00 -0.03 0.00 0.01 -0.01 0.01 -0.02 -0.02 13 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 14 6 0.02 0.01 0.01 -0.02 -0.01 -0.04 0.01 0.03 -0.03 15 1 0.27 0.33 -0.19 0.09 0.07 -0.12 -0.05 -0.06 0.01 16 1 0.08 -0.04 0.44 -0.01 -0.02 0.10 0.01 0.04 -0.16 17 1 -0.26 -0.22 -0.21 -0.12 -0.07 -0.12 0.07 0.11 0.03 18 6 0.01 0.00 0.03 0.02 -0.01 0.04 0.03 0.01 0.03 19 1 0.04 0.00 0.33 0.03 0.01 0.00 0.07 0.03 0.19 20 1 0.23 -0.13 -0.12 -0.04 -0.04 0.09 0.14 -0.10 -0.04 21 1 -0.21 0.11 -0.09 0.09 0.00 0.09 -0.07 0.07 -0.03 22 6 -0.05 -0.02 -0.05 -0.03 0.00 -0.03 -0.05 0.01 -0.05 23 1 -0.10 -0.01 -0.02 -0.10 0.28 0.00 -0.01 -0.50 -0.06 24 1 -0.07 -0.03 -0.09 -0.19 -0.14 -0.21 0.25 0.28 0.20 25 1 -0.03 -0.03 -0.08 0.17 -0.10 0.09 -0.42 0.21 -0.33 13 14 15 A A A Frequencies -- 283.1477 353.5327 369.8674 Red. masses -- 2.7153 2.4673 2.7767 Frc consts -- 0.1283 0.1817 0.2238 IR Inten -- 3.4204 2.5352 2.5502 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.20 0.06 0.03 0.10 0.03 0.09 0.02 0.04 2 8 0.08 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 5 1 -0.20 -0.07 -0.16 -0.02 -0.01 -0.02 0.00 0.02 0.02 6 1 -0.03 -0.05 0.14 0.00 0.01 0.02 -0.01 -0.01 0.01 7 1 0.14 0.06 -0.18 0.02 0.00 -0.02 -0.02 -0.01 0.03 8 1 -0.13 -0.05 -0.12 0.00 0.00 0.00 -0.01 0.02 0.02 9 1 0.01 0.07 -0.06 -0.01 -0.01 -0.01 0.00 0.02 0.00 10 1 -0.01 -0.16 0.05 -0.01 0.00 0.00 0.01 0.03 -0.01 11 8 -0.17 0.13 -0.09 0.00 0.01 0.00 0.13 0.04 0.14 12 8 0.04 0.00 0.01 0.13 -0.05 -0.09 0.03 0.09 0.01 13 6 0.02 -0.03 0.02 0.03 -0.01 -0.02 0.02 0.07 0.00 14 6 0.07 -0.01 0.16 -0.09 -0.13 -0.05 -0.14 -0.10 0.04 15 1 0.01 0.11 0.20 -0.01 -0.25 -0.11 -0.16 -0.20 0.06 16 1 0.10 -0.04 0.25 -0.28 -0.04 -0.02 -0.36 0.00 0.09 17 1 0.12 -0.10 0.18 -0.14 -0.24 -0.11 -0.08 -0.29 0.04 18 6 -0.07 0.01 -0.12 -0.16 0.07 0.10 -0.03 0.10 -0.12 19 1 -0.13 -0.06 -0.12 -0.32 -0.11 0.21 -0.09 0.04 -0.20 20 1 0.02 0.15 -0.21 -0.19 0.10 0.12 0.01 0.27 -0.17 21 1 -0.20 -0.03 -0.21 -0.20 0.33 0.12 -0.10 0.01 -0.18 22 6 0.08 -0.07 0.06 0.11 0.10 0.05 0.00 -0.17 -0.07 23 1 0.17 -0.30 0.00 0.24 0.09 -0.04 -0.05 -0.27 -0.04 24 1 0.18 0.01 0.26 0.21 0.20 0.13 -0.13 -0.31 0.04 25 1 -0.04 -0.01 -0.06 -0.01 0.15 0.19 0.15 -0.24 -0.29 16 17 18 A A A Frequencies -- 417.3941 431.0689 477.8195 Red. masses -- 2.3386 2.3587 2.9550 Frc consts -- 0.2400 0.2582 0.3975 IR Inten -- 0.8896 5.3056 7.1283 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.08 0.00 0.02 -0.04 -0.03 0.02 0.14 -0.01 2 8 -0.01 0.01 0.01 -0.10 0.12 0.11 0.00 -0.01 -0.01 3 6 0.01 0.01 -0.01 0.07 0.08 -0.15 0.00 -0.01 0.01 4 6 0.00 -0.02 0.01 -0.02 -0.17 0.07 0.00 0.01 0.00 5 1 0.01 -0.03 -0.02 0.15 -0.25 -0.17 -0.01 0.00 0.00 6 1 0.01 0.02 -0.02 0.13 0.23 -0.33 -0.01 -0.01 0.02 7 1 0.02 0.02 -0.03 0.12 0.22 -0.28 0.00 -0.02 0.01 8 1 0.01 -0.02 -0.02 0.15 -0.19 -0.23 -0.01 0.01 0.01 9 1 0.00 -0.03 0.02 -0.06 -0.35 0.21 0.01 0.02 -0.01 10 1 0.00 -0.03 0.02 -0.04 -0.34 0.18 0.01 0.02 -0.01 11 8 0.03 0.07 0.01 0.04 -0.02 -0.01 -0.01 0.00 0.00 12 8 0.09 0.00 0.12 0.00 0.00 -0.01 0.17 -0.07 -0.12 13 6 0.06 -0.08 0.12 -0.01 0.02 0.00 -0.12 0.05 0.09 14 6 0.08 -0.05 -0.12 -0.02 0.01 0.00 -0.12 0.14 -0.05 15 1 0.23 -0.19 -0.23 -0.03 0.00 0.01 0.02 0.03 -0.16 16 1 0.10 -0.05 -0.25 -0.03 0.01 0.00 -0.08 0.13 -0.17 17 1 -0.10 0.14 -0.19 -0.01 0.00 0.01 -0.29 0.33 -0.13 18 6 -0.08 -0.03 -0.09 0.01 0.01 0.00 0.06 -0.03 -0.05 19 1 -0.20 -0.14 -0.19 0.03 0.03 0.00 0.23 0.16 -0.16 20 1 -0.02 0.25 -0.17 0.01 -0.01 0.00 0.12 -0.04 -0.09 21 1 -0.21 -0.12 -0.19 0.02 0.00 0.01 0.08 -0.32 -0.09 22 6 -0.14 0.05 0.02 0.01 -0.01 0.00 -0.05 -0.07 0.18 23 1 -0.35 0.06 0.17 0.03 -0.03 -0.01 0.11 -0.07 0.07 24 1 -0.07 0.14 -0.24 -0.01 -0.03 0.04 -0.12 -0.16 0.40 25 1 -0.26 0.11 -0.01 0.03 -0.02 -0.01 0.06 -0.13 0.20 19 20 21 A A A Frequencies -- 547.5156 717.6109 765.5233 Red. masses -- 3.3910 1.0424 3.8459 Frc consts -- 0.5989 0.3163 1.3279 IR Inten -- 3.2945 69.0320 0.8168 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.04 0.08 0.25 -0.30 0.92 0.04 0.02 0.11 2 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.01 0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.01 7 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 11 8 0.14 0.11 0.13 0.00 0.01 -0.03 0.00 0.04 -0.03 12 8 0.00 0.14 -0.09 -0.01 -0.01 -0.01 0.09 -0.09 0.18 13 6 -0.13 -0.11 -0.11 0.00 0.00 0.00 0.02 0.00 0.03 14 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.19 0.20 0.04 15 1 -0.11 0.28 0.12 0.01 -0.01 -0.01 -0.15 0.11 0.00 16 1 0.33 -0.13 0.04 0.00 0.00 -0.01 -0.28 0.24 0.00 17 1 0.16 0.11 0.11 -0.01 0.00 0.00 -0.27 0.22 -0.01 18 6 -0.12 -0.23 -0.03 0.00 0.01 0.00 -0.07 -0.18 0.00 19 1 -0.12 -0.23 -0.03 0.01 0.01 0.00 -0.08 -0.20 0.01 20 1 -0.13 -0.26 -0.03 0.01 0.01 0.00 -0.08 -0.22 0.01 21 1 -0.12 -0.22 -0.03 0.00 0.00 0.00 -0.08 -0.20 0.00 22 6 0.01 0.02 0.02 -0.02 0.00 0.00 0.16 0.05 -0.22 23 1 0.26 0.12 -0.16 -0.01 -0.04 0.00 0.09 0.00 -0.17 24 1 0.13 0.13 0.14 0.00 0.01 0.03 0.16 0.04 -0.30 25 1 -0.10 0.06 0.34 -0.02 -0.01 0.03 0.18 0.05 -0.33 22 23 24 A A A Frequencies -- 897.9631 927.7609 938.2047 Red. masses -- 2.8536 1.6239 1.5569 Frc consts -- 1.3557 0.8235 0.8074 IR Inten -- 16.1583 0.0513 0.7313 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.09 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 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 8 0.03 0.08 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 12 8 0.09 -0.12 0.19 0.01 0.00 -0.01 0.01 0.01 0.01 13 6 -0.13 -0.04 -0.16 0.09 -0.03 -0.07 -0.01 -0.10 0.02 14 6 -0.01 -0.04 -0.06 -0.07 0.08 -0.07 -0.10 0.00 -0.01 15 1 -0.16 0.17 0.06 -0.34 0.30 0.14 -0.17 0.31 0.04 16 1 0.16 -0.12 0.04 -0.10 0.08 0.17 0.26 -0.16 0.00 17 1 0.15 -0.09 0.04 0.19 -0.16 0.06 -0.04 0.22 0.08 18 6 0.00 0.13 -0.08 0.04 -0.03 -0.05 0.09 0.09 0.06 19 1 0.22 0.34 0.16 -0.17 -0.26 0.09 -0.08 -0.07 -0.14 20 1 -0.12 -0.40 0.08 -0.10 -0.02 0.07 0.17 0.53 -0.06 21 1 0.27 0.33 0.13 0.05 0.32 0.03 -0.13 0.00 -0.09 22 6 -0.07 -0.02 -0.01 0.00 -0.04 0.13 0.01 -0.06 -0.06 23 1 0.17 0.04 -0.17 -0.37 -0.05 0.39 0.15 0.15 -0.17 24 1 -0.03 0.00 0.17 0.02 0.02 -0.23 0.21 0.15 -0.15 25 1 -0.07 -0.03 0.22 -0.17 0.05 -0.03 -0.19 0.02 0.32 25 26 27 A A A Frequencies -- 961.8380 970.1804 1026.5245 Red. masses -- 3.9517 1.2038 7.4399 Frc consts -- 2.1540 0.6676 4.6191 IR Inten -- 48.0538 0.0798 1.4768 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 0.00 0.00 0.01 -0.01 0.02 -0.07 -0.18 2 8 0.10 -0.17 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.29 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.11 -0.13 0.24 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.56 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.13 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.14 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.26 -0.11 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 0.03 0.11 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.37 0.07 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.38 -0.17 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.07 14 6 0.00 0.00 0.00 0.05 0.06 -0.03 -0.03 -0.01 0.06 15 1 0.01 0.00 0.00 -0.07 -0.14 0.06 0.16 -0.08 -0.08 16 1 0.01 -0.01 -0.01 -0.34 0.22 0.12 0.08 -0.05 -0.10 17 1 -0.01 0.02 0.00 0.16 -0.35 -0.04 -0.22 0.24 -0.01 18 6 0.00 0.00 0.01 -0.06 0.02 0.04 0.03 0.06 0.03 19 1 -0.01 -0.01 -0.01 0.20 0.30 -0.09 0.09 0.13 0.00 20 1 0.01 0.04 0.00 0.11 -0.07 -0.08 0.07 0.12 0.00 21 1 -0.02 -0.01 -0.01 -0.03 -0.37 -0.02 0.04 0.02 0.03 22 6 0.00 0.00 0.00 0.01 -0.08 -0.01 0.09 -0.03 0.02 23 1 0.01 0.00 0.00 -0.01 0.15 0.00 -0.23 0.01 0.24 24 1 0.00 0.00 -0.01 0.22 0.17 -0.24 0.15 0.07 -0.39 25 1 0.00 0.00 -0.01 -0.27 0.05 0.30 -0.11 0.07 -0.08 28 29 30 A A A Frequencies -- 1047.9918 1061.5726 1137.0324 Red. masses -- 1.4188 1.5224 1.6391 Frc consts -- 0.9181 1.0108 1.2485 IR Inten -- 1.2009 1.5144 32.1829 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 -0.04 0.00 -0.01 0.03 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.08 -0.07 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 0.12 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.47 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.24 0.24 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.31 0.18 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.03 -0.42 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.14 -0.24 0.21 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.23 0.27 11 8 0.01 0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 12 8 -0.03 -0.01 0.01 0.01 0.08 -0.02 0.00 0.00 0.00 13 6 0.05 -0.02 -0.03 -0.01 -0.05 0.02 0.00 0.00 0.00 14 6 0.03 0.08 0.07 -0.03 -0.02 0.10 0.00 0.00 0.00 15 1 0.20 -0.30 -0.06 0.23 -0.12 -0.11 0.00 0.00 0.00 16 1 -0.33 0.25 -0.07 0.09 -0.05 -0.17 0.00 0.00 0.00 17 1 -0.18 -0.01 -0.09 -0.32 0.34 -0.03 0.00 0.00 0.00 18 6 0.07 -0.03 -0.05 -0.04 0.05 -0.09 0.00 0.00 0.00 19 1 -0.19 -0.31 0.07 0.13 0.20 0.15 0.00 0.00 0.00 20 1 -0.09 0.06 0.07 -0.13 -0.36 0.05 0.00 0.00 0.00 21 1 0.04 0.35 0.01 0.21 0.20 0.10 0.00 0.00 0.00 22 6 -0.09 -0.05 -0.03 0.07 -0.07 0.01 0.00 0.00 0.00 23 1 0.23 0.10 -0.25 -0.15 0.06 0.16 0.00 0.00 0.00 24 1 0.04 0.06 0.20 0.20 0.12 -0.38 0.00 0.00 0.00 25 1 -0.12 -0.05 0.38 -0.19 0.06 0.07 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1174.1409 1207.6689 1221.1212 Red. masses -- 1.2175 1.3544 3.3619 Frc consts -- 0.9889 1.1638 2.9536 IR Inten -- 0.1476 4.3722 92.0279 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.06 2 8 0.00 0.00 0.00 0.08 0.01 0.04 0.07 0.22 -0.19 3 6 -0.08 -0.01 -0.05 -0.09 -0.01 -0.05 -0.03 -0.18 0.11 4 6 0.09 0.01 0.04 -0.09 -0.02 -0.05 -0.05 -0.14 0.15 5 1 0.18 0.01 0.11 0.18 0.03 0.10 0.01 -0.46 0.07 6 1 0.07 0.47 0.01 0.08 0.47 0.03 0.07 0.12 -0.24 7 1 0.15 -0.42 0.09 0.16 -0.43 0.09 0.13 0.13 -0.19 8 1 -0.19 -0.03 -0.10 0.16 0.02 0.13 -0.24 -0.11 0.46 9 1 0.09 0.05 -0.47 -0.07 -0.02 0.45 0.06 0.26 -0.12 10 1 -0.31 -0.08 0.34 0.31 0.08 -0.34 -0.03 0.25 -0.11 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.02 24 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 34 35 36 A A A Frequencies -- 1243.3872 1273.6414 1285.9159 Red. masses -- 2.4754 2.5993 1.6141 Frc consts -- 2.2548 2.4843 1.5725 IR Inten -- 50.8501 18.2515 7.2577 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.06 -0.02 -0.01 0.02 -0.05 0.00 -0.01 0.01 2 8 0.00 0.02 -0.01 0.00 0.00 0.00 -0.06 0.08 0.08 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 -0.04 -0.11 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 -0.11 -0.05 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.48 -0.06 6 1 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.21 0.31 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.20 -0.20 0.19 8 1 -0.03 -0.01 0.05 0.01 0.00 0.00 -0.22 -0.08 0.42 9 1 0.01 0.02 -0.01 0.00 0.00 0.01 0.13 0.28 -0.13 10 1 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.05 0.25 -0.19 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.03 0.00 -0.05 -0.02 0.00 0.01 0.00 0.00 0.00 13 6 0.18 0.05 0.24 0.27 -0.09 -0.18 0.00 -0.01 -0.01 14 6 -0.05 -0.03 -0.09 -0.07 0.00 0.06 0.00 0.00 0.00 15 1 -0.24 0.31 0.07 0.04 0.21 -0.04 0.00 -0.01 0.00 16 1 0.13 -0.12 0.19 -0.06 0.02 -0.15 -0.01 0.01 0.00 17 1 0.23 0.05 0.12 -0.25 0.34 0.00 -0.01 0.00 0.00 18 6 -0.06 0.00 -0.09 -0.10 0.04 0.07 0.00 0.00 0.00 19 1 0.06 0.08 0.23 0.15 0.28 -0.16 0.00 0.00 0.00 20 1 -0.15 -0.38 0.04 0.23 -0.12 -0.17 0.01 0.01 0.00 21 1 0.23 0.04 0.11 0.02 -0.38 0.04 0.00 0.00 0.00 22 6 -0.07 -0.02 -0.07 -0.07 0.04 0.03 0.00 0.00 0.00 23 1 0.24 0.11 -0.28 -0.07 -0.14 0.05 -0.01 -0.01 0.01 24 1 0.10 0.11 0.19 -0.18 -0.12 0.36 -0.01 -0.01 0.00 25 1 0.06 -0.09 0.23 0.07 -0.04 0.16 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1298.6708 1400.3385 1405.5358 Red. masses -- 2.7785 1.3301 1.3338 Frc consts -- 2.7609 1.5367 1.5525 IR Inten -- 12.6860 20.6570 23.9893 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.08 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 2 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.01 0.01 0.02 0.01 0.00 0.01 0.00 7 1 -0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 10 1 0.01 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 11 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.05 0.04 0.00 0.00 0.01 0.00 0.01 -0.01 13 6 0.04 0.34 -0.10 0.04 0.01 -0.04 0.01 -0.06 0.00 14 6 -0.04 -0.09 0.03 -0.05 0.03 0.01 -0.08 0.09 0.01 15 1 0.21 0.10 -0.16 0.14 -0.09 -0.12 0.18 -0.36 -0.16 16 1 0.31 -0.23 -0.15 0.16 -0.07 -0.05 0.38 -0.13 0.02 17 1 0.04 0.15 0.11 0.11 -0.11 0.08 0.19 -0.32 0.09 18 6 0.01 -0.06 0.03 -0.03 -0.04 0.01 0.04 0.11 0.00 19 1 -0.20 -0.26 -0.09 0.12 0.12 -0.05 -0.29 -0.24 -0.03 20 1 -0.05 -0.14 0.06 0.09 0.15 -0.10 -0.03 -0.41 0.11 21 1 -0.18 -0.23 -0.12 0.06 0.13 0.09 -0.06 -0.35 -0.14 22 6 0.00 -0.11 0.00 -0.08 -0.02 0.11 0.00 0.02 0.00 23 1 -0.12 0.25 0.08 0.45 0.10 -0.27 0.01 -0.09 -0.01 24 1 0.18 0.11 -0.02 0.13 0.23 -0.41 -0.04 -0.02 -0.01 25 1 -0.31 0.04 0.27 0.17 -0.11 -0.44 0.04 -0.01 0.02 40 41 42 A A A Frequencies -- 1426.4780 1470.6993 1473.5579 Red. masses -- 1.2393 1.1173 1.0484 Frc consts -- 1.4858 1.4239 1.3413 IR Inten -- 11.6512 0.7824 0.2466 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 0.00 0.03 0.09 0.03 0.01 0.01 0.01 2 8 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 -0.03 -0.02 0.06 -0.01 0.00 0.01 5 1 0.00 0.00 0.00 -0.04 0.36 0.06 -0.03 0.05 0.00 6 1 0.01 0.02 0.01 0.12 0.33 -0.02 0.02 0.04 -0.02 7 1 -0.02 0.01 0.00 -0.08 0.33 -0.19 -0.01 0.03 -0.02 8 1 0.00 0.00 0.00 0.21 -0.04 -0.38 0.02 -0.01 -0.07 9 1 0.00 0.00 -0.02 0.03 0.19 -0.36 0.00 0.02 -0.09 10 1 0.01 0.00 -0.01 0.24 0.20 -0.26 0.06 0.04 -0.06 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 -0.06 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 15 1 -0.19 0.28 0.17 0.03 0.04 -0.03 -0.27 -0.25 0.22 16 1 -0.32 0.12 -0.02 -0.02 0.01 -0.03 0.20 -0.08 0.13 17 1 -0.21 0.24 -0.12 0.03 -0.01 0.02 -0.26 -0.01 -0.19 18 6 0.04 0.08 0.01 0.01 0.00 0.00 -0.02 0.01 0.02 19 1 -0.25 -0.22 -0.06 0.04 0.03 0.04 -0.14 -0.10 -0.22 20 1 -0.07 -0.36 0.14 -0.07 0.03 0.05 0.30 -0.14 -0.21 21 1 -0.13 -0.28 -0.17 -0.04 -0.01 -0.03 0.17 0.10 0.15 22 6 -0.03 -0.01 0.06 0.00 0.01 -0.01 0.00 -0.03 -0.01 23 1 0.24 0.04 -0.14 -0.02 -0.10 0.01 -0.12 0.37 0.06 24 1 0.04 0.09 -0.23 0.01 0.02 -0.03 0.15 0.10 0.27 25 1 0.07 -0.04 -0.24 0.06 -0.03 0.08 0.01 -0.02 -0.22 43 44 45 A A A Frequencies -- 1488.8512 1490.9024 1493.1262 Red. masses -- 1.0483 1.0465 1.0444 Frc consts -- 1.3691 1.3706 1.3719 IR Inten -- 1.5289 0.6058 0.2695 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.13 -0.02 0.01 0.03 0.01 0.01 0.02 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 0.00 0.03 0.01 0.00 0.00 0.00 0.01 4 6 0.02 0.00 0.00 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 5 1 0.17 0.13 0.13 -0.28 -0.13 -0.19 -0.08 0.00 -0.04 6 1 -0.02 -0.02 0.06 0.06 0.13 -0.11 0.01 0.01 -0.08 7 1 0.11 0.13 -0.17 -0.20 -0.11 0.22 0.00 -0.05 0.04 8 1 -0.19 -0.03 -0.16 0.43 0.04 0.13 0.22 0.01 0.02 9 1 -0.01 -0.09 0.13 0.07 0.33 -0.12 0.05 0.20 -0.03 10 1 -0.09 0.20 -0.06 0.01 -0.23 0.12 -0.04 -0.06 0.05 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 14 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.01 0.01 0.02 15 1 0.08 -0.02 -0.07 0.07 -0.06 -0.06 -0.06 0.13 0.06 16 1 -0.09 0.02 0.17 -0.08 0.01 0.20 0.07 0.00 -0.29 17 1 0.12 0.16 0.10 0.11 0.18 0.10 -0.11 -0.23 -0.11 18 6 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.04 19 1 -0.15 -0.13 -0.04 -0.07 -0.05 -0.20 -0.08 -0.12 0.50 20 1 0.25 -0.04 -0.20 0.18 -0.12 -0.12 -0.01 0.26 -0.05 21 1 0.24 0.00 0.16 0.06 0.13 0.08 0.31 -0.35 0.11 22 6 0.03 0.01 0.02 0.01 0.01 0.00 0.01 -0.01 0.01 23 1 0.19 -0.03 -0.11 0.07 -0.13 -0.04 0.07 0.14 -0.04 24 1 -0.29 -0.29 -0.14 -0.12 -0.11 -0.12 -0.10 -0.12 0.03 25 1 -0.34 0.19 -0.01 -0.10 0.06 0.08 -0.19 0.10 -0.12 46 47 48 A A A Frequencies -- 1498.6421 1500.0125 1500.4997 Red. masses -- 1.0509 1.1123 1.0680 Frc consts -- 1.3906 1.4745 1.4167 IR Inten -- 10.5777 7.2178 4.9269 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.08 0.03 -0.03 -0.11 -0.02 -0.04 -0.12 -0.02 2 8 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.02 0.02 -0.02 -0.06 0.01 -0.01 -0.01 0.01 4 6 0.00 -0.03 -0.01 0.00 0.03 -0.06 0.00 0.00 -0.01 5 1 0.03 0.23 0.08 0.11 0.40 0.16 -0.03 0.15 0.02 6 1 -0.08 -0.26 -0.31 0.05 0.11 -0.06 0.00 -0.02 -0.13 7 1 0.41 -0.14 -0.15 0.14 0.26 -0.30 0.11 0.00 -0.07 8 1 0.25 -0.01 -0.11 0.09 0.08 0.48 0.03 0.01 0.09 9 1 0.10 0.36 0.15 -0.01 -0.06 0.00 0.00 0.00 -0.04 10 1 -0.25 0.11 0.07 0.03 -0.44 0.21 0.03 -0.09 0.03 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 13 6 0.02 -0.01 -0.01 0.00 0.02 0.00 -0.03 -0.04 0.02 14 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.02 15 1 -0.01 -0.13 0.00 -0.09 -0.06 0.08 0.31 0.34 -0.25 16 1 0.01 -0.02 0.18 0.08 -0.03 0.00 -0.26 0.12 -0.25 17 1 0.01 0.12 0.03 -0.10 -0.02 -0.07 0.30 -0.09 0.20 18 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 19 1 0.10 0.10 -0.02 0.00 0.00 -0.02 -0.09 -0.07 -0.12 20 1 -0.16 -0.01 0.13 0.02 0.00 -0.02 0.14 -0.11 -0.09 21 1 -0.19 0.02 -0.12 0.01 0.02 0.01 0.07 0.06 0.06 22 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 23 1 0.03 0.15 -0.02 0.02 -0.13 -0.01 -0.15 0.30 0.08 24 1 -0.01 -0.03 0.07 -0.01 0.00 -0.09 0.15 0.10 0.26 25 1 -0.08 0.04 -0.13 0.03 -0.02 0.10 0.06 -0.03 -0.19 49 50 51 A A A Frequencies -- 1504.8152 1506.1084 1517.2619 Red. masses -- 1.0653 1.0621 1.0634 Frc consts -- 1.4213 1.4195 1.4423 IR Inten -- 4.3842 12.0253 6.6310 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.03 0.02 -0.02 -0.06 -0.01 0.13 0.40 0.09 2 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 3 6 0.02 -0.03 0.01 -0.02 0.02 -0.04 -0.01 0.03 0.01 4 6 0.01 0.02 -0.01 -0.03 0.00 0.02 -0.01 0.02 0.03 5 1 -0.25 0.09 -0.11 0.46 -0.26 0.18 0.03 0.04 0.02 6 1 0.11 0.24 -0.12 -0.11 -0.14 0.51 -0.10 -0.31 -0.18 7 1 -0.17 0.05 0.07 -0.06 0.13 -0.07 0.29 -0.23 -0.01 8 1 -0.19 0.01 0.13 0.27 0.03 0.07 -0.07 0.01 0.10 9 1 -0.06 -0.26 -0.05 0.01 0.15 -0.23 -0.07 -0.21 -0.35 10 1 0.13 -0.10 -0.02 0.15 -0.17 0.01 0.37 -0.13 -0.14 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 13 6 0.02 -0.03 -0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.01 14 6 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.01 15 1 0.05 -0.16 -0.05 0.04 -0.06 -0.04 0.03 -0.07 -0.03 16 1 -0.04 0.00 0.28 -0.03 0.01 0.12 -0.06 0.01 0.16 17 1 0.08 0.21 0.09 0.06 0.10 0.06 0.05 0.14 0.05 18 6 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 19 1 0.11 0.08 0.16 0.05 0.04 0.04 -0.08 -0.08 0.13 20 1 -0.21 0.10 0.15 -0.09 0.03 0.07 0.07 0.05 -0.07 21 1 -0.12 -0.11 -0.11 -0.07 -0.03 -0.05 0.16 -0.10 0.07 22 6 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 23 1 0.04 0.34 -0.03 0.00 0.19 0.00 -0.01 -0.11 0.01 24 1 -0.08 -0.12 0.18 -0.02 -0.04 0.12 0.02 0.04 -0.07 25 1 -0.23 0.12 -0.26 -0.10 0.05 -0.13 0.08 -0.04 0.07 52 53 54 A A A Frequencies -- 1521.6510 1531.6862 3001.2048 Red. masses -- 1.0823 1.0734 1.0348 Frc consts -- 1.4765 1.4837 5.4915 IR Inten -- 34.7295 6.7397 38.1813 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.65 0.14 0.15 0.44 0.10 0.00 0.00 0.00 2 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 4 6 0.02 0.00 -0.04 0.00 0.01 0.00 -0.01 0.01 0.03 5 1 0.09 -0.01 0.05 0.02 0.00 0.01 0.09 0.03 -0.17 6 1 0.05 0.16 0.19 0.00 -0.02 0.02 -0.44 0.14 -0.04 7 1 -0.15 0.20 -0.06 0.01 0.00 -0.01 0.24 0.24 0.36 8 1 -0.01 0.01 0.03 -0.03 0.01 0.05 -0.02 0.21 -0.02 9 1 0.03 0.08 0.31 -0.02 -0.07 -0.06 0.44 -0.11 0.01 10 1 -0.28 0.03 0.14 0.09 -0.06 -0.02 -0.24 -0.22 -0.37 11 8 0.02 -0.03 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 12 8 -0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 0.00 0.02 -0.01 0.04 0.00 0.00 0.00 14 6 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 15 1 0.07 -0.02 -0.05 -0.05 0.18 0.05 0.00 0.00 0.00 16 1 -0.08 0.02 0.10 0.08 0.00 -0.34 0.00 0.00 0.00 17 1 0.07 0.11 0.07 -0.08 -0.29 -0.09 0.00 0.00 0.00 18 6 0.00 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 19 1 -0.07 -0.07 0.09 0.07 0.09 -0.29 0.00 0.00 0.00 20 1 0.06 0.03 -0.05 -0.01 -0.18 0.05 0.00 0.00 0.00 21 1 0.12 -0.08 0.05 -0.19 0.23 -0.07 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 23 1 -0.07 0.02 0.04 0.14 0.09 -0.09 0.00 0.00 0.00 24 1 0.11 0.11 0.04 -0.22 -0.23 -0.01 -0.01 0.01 0.00 25 1 0.13 -0.07 -0.02 -0.30 0.16 -0.06 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.2611 3050.7857 3053.1232 Red. masses -- 1.0362 1.0355 1.0351 Frc consts -- 5.5251 5.6781 5.6851 IR Inten -- 58.9306 27.7305 20.7387 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.09 -0.03 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.44 -0.14 0.04 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.24 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.21 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.44 -0.11 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 10 1 -0.24 -0.22 -0.37 -0.02 -0.02 -0.03 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 15 1 0.00 0.00 0.00 -0.12 -0.01 -0.16 0.25 0.01 0.33 16 1 0.00 0.00 0.00 0.06 0.12 0.01 -0.12 -0.26 -0.02 17 1 0.00 0.00 0.00 -0.09 -0.03 0.15 0.19 0.07 -0.30 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.00 19 1 0.00 0.00 0.00 0.14 -0.13 -0.01 0.35 -0.33 -0.03 20 1 0.00 0.00 0.00 -0.10 -0.01 -0.14 -0.26 -0.03 -0.35 21 1 0.00 0.00 0.00 -0.09 -0.02 0.14 -0.23 -0.06 0.36 22 6 0.00 0.00 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.31 0.02 0.42 -0.02 0.00 -0.03 24 1 0.00 0.00 0.00 -0.40 0.41 0.03 0.02 -0.02 0.00 25 1 0.00 0.00 0.00 -0.19 -0.41 -0.03 0.01 0.03 0.00 58 59 60 A A A Frequencies -- 3058.1191 3058.4826 3064.4561 Red. masses -- 1.0432 1.0960 1.1053 Frc consts -- 5.7481 6.0403 6.1158 IR Inten -- 45.8330 76.6024 1.6905 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 -0.01 -0.05 -0.01 -0.03 -0.06 -0.01 -0.04 4 6 -0.02 0.00 -0.01 -0.06 -0.01 -0.03 0.05 0.01 0.03 5 1 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.03 -0.01 0.01 6 1 0.17 -0.06 0.01 0.40 -0.14 0.02 0.52 -0.17 0.03 7 1 0.08 0.09 0.13 0.18 0.20 0.30 0.24 0.26 0.39 8 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 9 1 0.14 -0.04 0.00 0.51 -0.14 -0.01 -0.45 0.13 0.00 10 1 0.06 0.07 0.11 0.23 0.23 0.38 -0.20 -0.21 -0.33 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.27 0.01 0.36 -0.10 -0.01 -0.14 -0.01 0.00 -0.02 16 1 -0.13 -0.28 -0.02 0.05 0.11 0.01 0.01 0.01 0.00 17 1 0.21 0.07 -0.33 -0.08 -0.03 0.12 -0.01 0.00 0.02 18 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.23 0.22 0.02 0.09 -0.08 -0.01 0.01 -0.01 0.00 20 1 0.17 0.02 0.22 -0.06 -0.01 -0.08 -0.01 0.00 -0.01 21 1 0.15 0.04 -0.24 -0.06 -0.02 0.09 -0.01 0.00 0.01 22 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.14 0.01 0.19 -0.03 0.00 -0.04 -0.03 0.00 -0.04 24 1 -0.19 0.19 0.02 0.05 -0.05 0.00 0.03 -0.03 0.00 25 1 -0.09 -0.19 -0.01 0.03 0.05 0.00 0.02 0.04 0.00 61 62 63 A A A Frequencies -- 3124.5004 3128.7435 3132.7820 Red. masses -- 1.1022 1.1021 1.1022 Frc consts -- 6.3398 6.3561 6.3734 IR Inten -- 10.1722 11.5674 41.7411 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.03 0.01 0.00 0.08 0.00 0.00 0.02 15 1 0.15 0.01 0.19 -0.39 -0.02 -0.49 -0.08 0.00 -0.10 16 1 0.03 0.06 0.00 -0.06 -0.14 0.01 0.01 0.01 0.01 17 1 -0.13 -0.04 0.19 0.33 0.11 -0.49 0.07 0.02 -0.11 18 6 -0.02 0.01 0.00 -0.03 0.01 -0.02 0.08 -0.03 -0.01 19 1 0.16 -0.15 -0.02 0.16 -0.15 -0.02 -0.51 0.49 0.05 20 1 0.09 0.02 0.12 0.19 0.03 0.25 -0.21 -0.04 -0.30 21 1 0.05 0.02 -0.08 -0.04 -0.01 0.06 -0.22 -0.08 0.37 22 6 0.06 -0.03 0.04 0.01 -0.02 0.01 0.02 -0.01 0.02 23 1 -0.37 -0.03 -0.54 -0.08 -0.01 -0.12 -0.15 -0.01 -0.21 24 1 -0.42 0.43 0.05 -0.13 0.13 0.01 -0.17 0.17 0.02 25 1 0.03 0.02 0.01 0.04 0.07 0.01 0.01 0.01 0.00 64 65 66 A A A Frequencies -- 3137.6465 3139.9751 3144.0567 Red. masses -- 1.1020 1.1021 1.0991 Frc consts -- 6.3923 6.4022 6.4014 IR Inten -- 11.2637 29.9519 17.6648 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.09 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.03 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.04 0.00 0.00 0.01 0.00 -0.08 0.95 -0.09 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.20 0.04 -0.01 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.10 0.07 0.14 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 15 1 0.03 0.00 0.04 -0.11 0.00 -0.14 0.00 0.00 0.00 16 1 0.05 0.11 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 17 1 0.01 0.00 -0.02 0.10 0.03 -0.16 0.00 0.00 0.01 18 6 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.03 -0.03 0.01 -0.01 0.01 0.00 20 1 0.19 0.03 0.24 -0.36 -0.05 -0.45 0.00 0.00 -0.01 21 1 -0.17 -0.05 0.26 0.34 0.10 -0.52 0.00 0.00 0.00 22 6 0.02 0.08 0.02 0.02 0.03 0.02 0.00 0.00 0.00 23 1 -0.17 0.01 -0.24 -0.14 0.00 -0.20 0.00 0.00 0.00 24 1 0.24 -0.22 -0.02 0.06 -0.05 0.00 -0.02 0.02 0.00 25 1 -0.34 -0.69 -0.03 -0.16 -0.33 -0.01 0.02 0.03 0.00 67 68 69 A A A Frequencies -- 3149.9356 3159.6055 3613.0046 Red. masses -- 1.1016 1.0987 1.0685 Frc consts -- 6.4397 6.4623 8.2180 IR Inten -- 18.4116 9.6419 569.4577 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.93 -0.20 -0.31 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.05 0.00 -0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.46 -0.14 0.83 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.19 0.06 -0.03 0.01 -0.01 0.00 7 1 0.00 0.00 0.00 0.09 0.08 0.12 0.00 -0.01 -0.01 8 1 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.12 -0.01 0.18 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.35 0.79 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.22 0.06 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.04 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.05 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 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 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 136.10994 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 745.422732285.311852322.39534 X 0.99999 -0.00517 -0.00020 Y 0.00476 0.93452 -0.35588 Z 0.00202 0.35588 0.93453 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11619 0.03790 0.03730 Rotational constants (GHZ): 2.42110 0.78971 0.77710 Zero-point vibrational energy 584469.1 (Joules/Mol) 139.69146 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.44 65.58 96.60 136.55 147.54 (Kelvin) 203.10 267.89 305.69 339.81 368.65 387.18 394.68 407.39 508.65 532.16 600.54 620.21 687.47 787.75 1032.48 1101.42 1291.97 1334.84 1349.87 1383.87 1395.87 1476.94 1507.82 1527.36 1635.93 1689.32 1737.56 1756.92 1788.95 1832.48 1850.14 1868.50 2014.77 2022.25 2052.38 2116.01 2120.12 2142.12 2145.07 2148.27 2156.21 2158.18 2158.88 2165.09 2166.95 2183.00 2189.31 2203.75 4318.06 4328.21 4389.39 4392.76 4399.95 4400.47 4409.06 4495.45 4501.56 4507.37 4514.37 4517.72 4523.59 4532.05 4545.96 5198.30 Zero-point correction= 0.222613 (Hartree/Particle) Thermal correction to Energy= 0.235976 Thermal correction to Enthalpy= 0.236921 Thermal correction to Gibbs Free Energy= 0.182586 Sum of electronic and zero-point Energies= -463.660198 Sum of electronic and thermal Energies= -463.646834 Sum of electronic and thermal Enthalpies= -463.645890 Sum of electronic and thermal Free Energies= -463.700225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.077 45.996 114.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.637 Rotational 0.889 2.981 29.760 Vibrational 146.300 40.034 43.961 Vibration 1 0.594 1.982 5.369 Vibration 2 0.595 1.979 5.001 Vibration 3 0.598 1.970 4.235 Vibration 4 0.603 1.953 3.556 Vibration 5 0.605 1.947 3.405 Vibration 6 0.615 1.912 2.788 Vibration 7 0.632 1.859 2.265 Vibration 8 0.644 1.822 2.022 Vibration 9 0.655 1.785 1.831 Vibration 10 0.666 1.752 1.687 Vibration 11 0.673 1.730 1.602 Vibration 12 0.677 1.721 1.569 Vibration 13 0.682 1.705 1.515 Vibration 14 0.730 1.568 1.150 Vibration 15 0.742 1.534 1.080 Vibration 16 0.780 1.432 0.901 Vibration 17 0.792 1.403 0.855 Vibration 18 0.834 1.299 0.716 Vibration 19 0.903 1.145 0.549 Q Log10(Q) Ln(Q) Total Bot 0.103910D-83 -83.983344 -193.378795 Total V=0 0.257683D+19 18.411085 42.393090 Vib (Bot) 0.233818D-97 -97.631122 -224.803967 Vib (Bot) 1 0.546890D+01 0.737900 1.699077 Vib (Bot) 2 0.453742D+01 0.656809 1.512359 Vib (Bot) 3 0.307296D+01 0.487557 1.122642 Vib (Bot) 4 0.216453D+01 0.335363 0.772203 Vib (Bot) 5 0.200034D+01 0.301103 0.693316 Vib (Bot) 6 0.143999D+01 0.158361 0.364640 Vib (Bot) 7 0.107640D+01 0.031975 0.073625 Vib (Bot) 8 0.933888D+00 -0.029705 -0.068399 Vib (Bot) 9 0.831651D+00 -0.080059 -0.184343 Vib (Bot) 10 0.759449D+00 -0.119502 -0.275163 Vib (Bot) 11 0.718488D+00 -0.143580 -0.330606 Vib (Bot) 12 0.702959D+00 -0.153070 -0.352457 Vib (Bot) 13 0.677883D+00 -0.168845 -0.388780 Vib (Bot) 14 0.520674D+00 -0.283434 -0.652632 Vib (Bot) 15 0.492273D+00 -0.307794 -0.708723 Vib (Bot) 16 0.421516D+00 -0.375185 -0.863896 Vib (Bot) 17 0.403864D+00 -0.393764 -0.906676 Vib (Bot) 18 0.350674D+00 -0.455096 -1.047897 Vib (Bot) 19 0.287310D+00 -0.541650 -1.247195 Vib (V=0) 0.579838D+05 4.763307 10.967919 Vib (V=0) 1 0.599171D+01 0.777551 1.790377 Vib (V=0) 2 0.506489D+01 0.704570 1.622332 Vib (V=0) 3 0.361337D+01 0.557913 1.284642 Vib (V=0) 4 0.272153D+01 0.434813 1.001193 Vib (V=0) 5 0.256188D+01 0.408559 0.940741 Vib (V=0) 6 0.202433D+01 0.306282 0.705239 Vib (V=0) 7 0.168686D+01 0.227080 0.522870 Vib (V=0) 8 0.155931D+01 0.192934 0.444246 Vib (V=0) 9 0.147038D+01 0.167430 0.385523 Vib (V=0) 10 0.140926D+01 0.148993 0.343068 Vib (V=0) 11 0.137534D+01 0.138411 0.318703 Vib (V=0) 12 0.136264D+01 0.134382 0.309425 Vib (V=0) 13 0.134233D+01 0.127860 0.294410 Vib (V=0) 14 0.122187D+01 0.087026 0.200385 Vib (V=0) 15 0.120166D+01 0.079783 0.183707 Vib (V=0) 16 0.115397D+01 0.062194 0.143208 Vib (V=0) 17 0.114273D+01 0.057945 0.133423 Vib (V=0) 18 0.111071D+01 0.045603 0.105004 Vib (V=0) 19 0.107667D+01 0.032082 0.073872 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.624151D+08 7.795290 17.949319 Rotational 0.712014D+06 5.852489 13.475853 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000614 0.000001824 -0.000001221 2 8 -0.000000235 0.000001631 0.000000018 3 6 0.000000239 0.000001978 0.000001859 4 6 -0.000000129 0.000000227 -0.000000336 5 1 0.000000120 0.000003025 0.000001984 6 1 0.000000356 0.000002468 0.000002525 7 1 0.000000603 0.000000737 0.000002494 8 1 -0.000000514 0.000000051 -0.000001780 9 1 -0.000000020 0.000000600 0.000000239 10 1 0.000000218 -0.000001073 0.000000211 11 8 -0.000000749 0.000001888 -0.000001654 12 8 -0.000000233 0.000001388 -0.000000104 13 6 -0.000000019 -0.000000477 -0.000000312 14 6 -0.000000447 -0.000000694 -0.000001930 15 1 -0.000000272 -0.000002086 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File lengths (MBytes): RWF= 895 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 03:42:38 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,8=3,98=1/8; 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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "dma-dme-conf2-avtz-default-avtz.chk" ----- Titel ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.7691122378,-0.9266421476,-0.8922626226 O,0,-2.3323987233,-0.2205148062,-0.3008431091 C,0,-2.3695955766,1.1656591339,-0.5532688566 C,0,-2.9200510051,-0.5732310766,0.9269364318 H,0,-1.8510349336,1.3382285645,-1.4923279133 H,0,-3.403424081,1.5181096935,-0.6289511266 H,0,-1.8589692094,1.7220774075,0.2400250562 H,0,-2.8314079918,-1.6517113261,1.0351485231 H,0,-3.9789614724,-0.2952131475,0.947170705 H,0,-2.4094255258,-0.0847922475,1.7641100024 O,0,0.1350906555,-1.1205383438,-1.1981267087 O,0,0.7600713167,0.1428014306,-0.9982230066 C,0,1.5818928618,0.1058539312,0.1775527234 C,0,2.6628163716,-0.9580223427,0.0331403641 H,0,3.3308284989,-0.935455253,0.8949594893 H,0,2.2174852725,-1.9483527021,-0.0359688532 H,0,3.2492222778,-0.7781445517,-0.8675345684 C,0,2.1867900001,1.5031399221,0.1976650115 H,0,1.4053331333,2.2598906899,0.2685563718 H,0,2.8493211316,1.6073016282,1.0565625952 H,0,2.7626592555,1.6823805404,-0.7095209051 C,0,0.7294355163,-0.134193157,1.4187797098 H,0,1.3493153396,-0.1015944871,2.3149877574 H,0,-0.0396283756,0.6346985521,1.504555275 H,0,0.2479945013,-1.1099579049,1.3731826542 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8145 calculate D2E/DX2 analytically ! ! R2 R(1,11) 0.974 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4095 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4061 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0865 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0949 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0953 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.095 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.4236 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.435 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.5235 calculate D2E/DX2 analytically ! ! R14 R(13,18) 1.5227 calculate D2E/DX2 analytically ! ! R15 R(13,22) 1.5248 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0906 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.088 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.0901 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.0897 calculate D2E/DX2 analytically ! ! R21 R(18,21) 1.0894 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.0902 calculate D2E/DX2 analytically ! ! R23 R(22,24) 1.0909 calculate D2E/DX2 analytically ! ! R24 R(22,25) 1.089 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 110.31 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 123.1654 calculate D2E/DX2 analytically ! ! A3 A(3,2,4) 113.082 calculate D2E/DX2 analytically ! ! A4 A(2,3,5) 107.3613 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 110.7254 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 110.9529 calculate D2E/DX2 analytically ! ! A7 A(5,3,6) 109.8639 calculate D2E/DX2 analytically ! ! A8 A(5,3,7) 108.8319 calculate D2E/DX2 analytically ! ! A9 A(6,3,7) 109.0711 calculate D2E/DX2 analytically ! ! A10 A(2,4,8) 107.5524 calculate D2E/DX2 analytically ! ! A11 A(2,4,9) 110.8916 calculate D2E/DX2 analytically ! ! A12 A(2,4,10) 111.1383 calculate D2E/DX2 analytically ! ! A13 A(8,4,9) 109.1946 calculate D2E/DX2 analytically ! ! A14 A(8,4,10) 109.1544 calculate D2E/DX2 analytically ! ! A15 A(9,4,10) 108.87 calculate D2E/DX2 analytically ! ! A16 A(1,11,12) 100.7657 calculate D2E/DX2 analytically ! ! A17 A(11,12,13) 110.0985 calculate D2E/DX2 analytically ! ! A18 A(12,13,14) 110.282 calculate D2E/DX2 analytically ! ! A19 A(12,13,18) 102.3978 calculate D2E/DX2 analytically ! ! A20 A(12,13,22) 110.5401 calculate D2E/DX2 analytically ! ! A21 A(14,13,18) 111.1117 calculate D2E/DX2 analytically ! ! A22 A(14,13,22) 111.3389 calculate D2E/DX2 analytically ! ! A23 A(18,13,22) 110.8423 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.1948 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 110.5619 calculate D2E/DX2 analytically ! ! A26 A(13,14,17) 110.1746 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 108.6458 calculate D2E/DX2 analytically ! ! A28 A(15,14,17) 108.6693 calculate D2E/DX2 analytically ! ! A29 A(16,14,17) 108.5422 calculate D2E/DX2 analytically ! ! A30 A(13,18,19) 110.6766 calculate D2E/DX2 analytically ! ! A31 A(13,18,20) 109.8548 calculate D2E/DX2 analytically ! ! A32 A(13,18,21) 110.4857 calculate D2E/DX2 analytically ! ! A33 A(19,18,20) 108.5554 calculate D2E/DX2 analytically ! ! A34 A(19,18,21) 108.5952 calculate D2E/DX2 analytically ! ! A35 A(20,18,21) 108.6171 calculate D2E/DX2 analytically ! ! A36 A(13,22,23) 110.2795 calculate D2E/DX2 analytically ! ! A37 A(13,22,24) 110.3153 calculate D2E/DX2 analytically ! ! A38 A(13,22,25) 110.7401 calculate D2E/DX2 analytically ! ! A39 A(23,22,24) 108.3696 calculate D2E/DX2 analytically ! ! A40 A(23,22,25) 108.2148 calculate D2E/DX2 analytically ! ! A41 A(24,22,25) 108.854 calculate D2E/DX2 analytically ! ! A42 L(2,1,11,19,-1) 168.9667 calculate D2E/DX2 analytically ! ! A43 L(2,1,11,19,-2) 183.5796 calculate D2E/DX2 analytically ! ! D1 D(3,2,11,12) 27.0668 calculate D2E/DX2 analytically ! ! D2 D(4,2,11,12) -107.8389 calculate D2E/DX2 analytically ! ! D3 D(1,2,3,5) 34.8377 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,6) 154.7672 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) -83.9695 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,5) 177.193 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,6) -62.8775 calculate D2E/DX2 analytically ! ! D8 D(4,2,3,7) 58.3859 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,8) -42.4711 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,9) -161.8005 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,10) 76.9523 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,8) -179.2937 calculate D2E/DX2 analytically ! ! D13 D(3,2,4,9) 61.377 calculate D2E/DX2 analytically ! ! D14 D(3,2,4,10) -59.8703 calculate D2E/DX2 analytically ! ! D15 D(1,11,12,13) 103.4947 calculate D2E/DX2 analytically ! ! D16 D(11,12,13,14) 59.9842 calculate D2E/DX2 analytically ! ! D17 D(11,12,13,18) 178.3046 calculate D2E/DX2 analytically ! ! D18 D(11,12,13,22) -63.571 calculate D2E/DX2 analytically ! ! D19 D(12,13,14,15) 175.8626 calculate D2E/DX2 analytically ! ! D20 D(12,13,14,16) -64.0172 calculate D2E/DX2 analytically ! ! D21 D(12,13,14,17) 55.9608 calculate D2E/DX2 analytically ! ! D22 D(18,13,14,15) 63.0298 calculate D2E/DX2 analytically ! ! D23 D(18,13,14,16) -176.8501 calculate D2E/DX2 analytically ! ! D24 D(18,13,14,17) -56.8721 calculate D2E/DX2 analytically ! ! D25 D(22,13,14,15) -61.0471 calculate D2E/DX2 analytically ! ! D26 D(22,13,14,16) 59.0731 calculate D2E/DX2 analytically ! ! D27 D(22,13,14,17) 179.0511 calculate D2E/DX2 analytically ! ! D28 D(12,13,18,19) 60.4296 calculate D2E/DX2 analytically ! ! D29 D(12,13,18,20) -179.7088 calculate D2E/DX2 analytically ! ! D30 D(12,13,18,21) -59.8912 calculate D2E/DX2 analytically ! ! D31 D(14,13,18,19) 178.1611 calculate D2E/DX2 analytically ! ! D32 D(14,13,18,20) -61.9773 calculate D2E/DX2 analytically ! ! D33 D(14,13,18,21) 57.8403 calculate D2E/DX2 analytically ! ! D34 D(22,13,18,19) -57.4804 calculate D2E/DX2 analytically ! ! D35 D(22,13,18,20) 62.3812 calculate D2E/DX2 analytically ! ! D36 D(22,13,18,21) -177.8012 calculate D2E/DX2 analytically ! ! D37 D(12,13,22,23) -176.5955 calculate D2E/DX2 analytically ! ! D38 D(12,13,22,24) -56.9222 calculate D2E/DX2 analytically ! ! D39 D(12,13,22,25) 63.6524 calculate D2E/DX2 analytically ! ! D40 D(14,13,22,23) 60.462 calculate D2E/DX2 analytically ! ! D41 D(14,13,22,24) -179.8647 calculate D2E/DX2 analytically ! ! D42 D(14,13,22,25) -59.2901 calculate D2E/DX2 analytically ! ! D43 D(18,13,22,23) -63.7671 calculate D2E/DX2 analytically ! ! D44 D(18,13,22,24) 55.9062 calculate D2E/DX2 analytically ! ! D45 D(18,13,22,25) 176.4808 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1 0 -0.769112 -0.926642 -0.892263 2 8 0 -2.332399 -0.220515 -0.300843 3 6 0 -2.369596 1.165659 -0.553269 4 6 0 -2.920051 -0.573231 0.926936 5 1 0 -1.851035 1.338229 -1.492328 6 1 0 -3.403424 1.518110 -0.628951 7 1 0 -1.858969 1.722077 0.240025 8 1 0 -2.831408 -1.651711 1.035149 9 1 0 -3.978961 -0.295213 0.947171 10 1 0 -2.409426 -0.084792 1.764110 11 8 0 0.135091 -1.120538 -1.198127 12 8 0 0.760071 0.142801 -0.998223 13 6 0 1.581893 0.105854 0.177553 14 6 0 2.662816 -0.958022 0.033140 15 1 0 3.330828 -0.935455 0.894959 16 1 0 2.217485 -1.948353 -0.035969 17 1 0 3.249222 -0.778145 -0.867535 18 6 0 2.186790 1.503140 0.197665 19 1 0 1.405333 2.259891 0.268556 20 1 0 2.849321 1.607302 1.056563 21 1 0 2.762659 1.682381 -0.709521 22 6 0 0.729436 -0.134193 1.418780 23 1 0 1.349315 -0.101594 2.314988 24 1 0 -0.039628 0.634699 1.504555 25 1 0 0.247995 -1.109958 1.373183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.814458 0.000000 3 C 2.655972 1.409461 0.000000 4 C 2.839176 1.406125 2.348989 0.000000 5 H 2.580751 2.020155 1.086516 3.263329 0.000000 6 H 3.603574 2.068228 1.094875 2.651064 1.785410 7 H 3.079867 2.071313 1.095288 2.620340 1.774387 8 H 2.914396 2.020447 3.267096 1.087514 4.035964 9 H 3.753045 2.067435 2.641122 1.094986 3.625928 10 H 3.233520 2.070842 2.633526 1.095523 3.597385 11 O 0.974028 2.775548 3.451955 3.761559 3.174395 12 O 1.869048 3.190879 3.322505 4.214527 2.913943 13 C 2.781686 3.956900 4.155905 4.614134 4.011514 14 C 3.554643 5.060399 5.493548 5.667040 5.289109 15 H 4.472556 5.832086 6.245549 6.261447 6.141701 16 H 3.270611 4.874118 5.568301 5.404852 5.429130 17 H 4.021153 5.637959 5.953843 6.428223 5.557160 18 C 3.978585 4.862362 4.630167 5.560843 4.380331 19 H 4.028611 4.521865 4.015324 5.212388 3.814985 20 H 4.828235 5.659831 5.479388 6.169050 5.353745 21 H 4.394747 5.454140 5.160567 6.329216 4.692270 22 C 2.866101 3.512746 3.896484 3.708560 4.159495 23 H 3.931271 4.517934 4.864476 4.514047 5.177932 24 H 2.952062 3.040995 3.153618 3.176409 3.571758 25 H 2.490051 3.201859 3.967547 3.244029 4.314011 6 7 8 9 10 6 H 0.000000 7 H 1.783834 0.000000 8 H 3.625492 3.600043 0.000000 9 H 2.470535 3.010628 1.778962 0.000000 10 H 3.046977 2.427059 1.778957 1.781884 0.000000 11 O 4.450563 3.758327 3.750970 4.712631 4.040072 12 O 4.400287 3.299507 4.500400 5.141483 4.210462 13 C 5.243882 3.802054 4.827187 5.628167 4.299318 14 C 6.585504 5.260445 5.627764 6.737060 5.430140 15 H 7.327513 5.867318 6.205307 7.337961 5.867671 16 H 6.630431 5.492332 5.169779 6.488096 5.302966 17 H 7.041833 5.794085 6.430971 7.468134 6.279059 18 C 5.651019 4.051900 5.986383 6.466245 5.108862 19 H 4.947717 3.308433 5.817067 5.998308 4.720869 20 H 6.476553 4.779948 6.549222 7.089215 5.569400 21 H 6.168797 4.718333 6.741931 7.218376 5.999351 22 C 4.899371 3.396328 3.889684 4.734696 3.158187 23 H 5.820545 4.233715 4.638890 5.504448 3.798932 24 H 4.080121 2.468082 3.638962 4.085800 2.490176 25 H 4.924240 3.707259 3.144914 4.325789 2.875008 11 12 13 14 15 11 O 0.000000 12 O 1.423583 0.000000 13 C 2.343026 1.434993 0.000000 14 C 2.816350 2.428160 1.523510 0.000000 15 H 3.824658 3.369803 2.158187 1.090634 0.000000 16 H 2.524333 2.724503 2.160864 1.088049 1.769780 17 H 3.150292 2.657272 2.157232 1.089699 1.771381 18 C 3.611287 2.305688 1.522732 2.512168 2.782407 19 H 3.897689 2.550129 2.163176 3.462896 3.782876 20 H 4.460020 3.275953 2.152528 2.768224 2.592986 21 H 3.872881 2.542442 2.160219 2.744675 3.122537 22 C 2.859077 2.433016 1.524779 2.517271 2.771940 23 H 3.854162 3.374063 2.160036 2.768679 2.576470 24 H 3.227363 2.673085 2.161005 3.464827 3.767887 25 H 2.573809 2.730420 2.164951 2.765893 3.124582 16 17 18 19 20 16 H 0.000000 17 H 1.767872 0.000000 18 C 3.459527 2.732704 0.000000 19 H 4.296701 3.730990 1.090125 0.000000 20 H 3.772999 3.090700 1.089726 1.769725 0.000000 21 H 3.732708 2.513145 1.089375 1.769883 1.769802 22 C 2.760754 3.462836 2.509156 2.740710 2.767295 23 H 3.113074 3.767733 2.785604 3.125321 2.598842 24 H 3.760310 4.294121 2.723801 2.501371 3.081020 25 H 2.562715 3.760091 3.459631 3.730350 3.775003 21 22 23 24 25 21 H 0.000000 22 C 3.458844 0.000000 23 H 3.785203 1.090185 0.000000 24 H 3.721906 1.090876 1.768642 0.000000 25 H 4.296318 1.089028 1.765418 1.773080 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 1 0 -0.769113 -0.926642 -0.892262 2 8 0 -2.332399 -0.220514 -0.300843 3 6 0 -2.369595 1.165660 -0.553269 4 6 0 -2.920052 -0.573229 0.926937 5 1 0 -1.851034 1.338229 -1.492328 6 1 0 -3.403423 1.518112 -0.628951 7 1 0 -1.858968 1.722078 0.240025 8 1 0 -2.831410 -1.651710 1.035149 9 1 0 -3.978962 -0.295211 0.947171 10 1 0 -2.409426 -0.084791 1.764110 11 8 0 0.135089 -1.120539 -1.198126 12 8 0 0.760071 0.142800 -0.998223 13 6 0 1.581893 0.105852 0.177553 14 6 0 2.662815 -0.958025 0.033141 15 1 0 3.330827 -0.935459 0.894960 16 1 0 2.217483 -1.948355 -0.035969 17 1 0 3.249221 -0.778148 -0.867534 18 6 0 2.186791 1.503137 0.197665 19 1 0 1.405335 2.259889 0.268557 20 1 0 2.849322 1.607299 1.056563 21 1 0 2.762660 1.682378 -0.709521 22 6 0 0.729435 -0.134194 1.418780 23 1 0 1.349315 -0.101596 2.314988 24 1 0 -0.039628 0.634698 1.504556 25 1 0 0.247993 -1.109959 1.373183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4210976 0.7897133 0.7771034 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 524.3479413656 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. Nuclear repulsion after empirical dispersion term = 524.3316228843 Hartrees. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.76D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "dma-dme-conf2-avtz-default-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. SCF Done: E(RwB97XD) = -463.882810778 a.u. after 1 cycles Convg = 0.1443D-07 1 Fock formations. S**2 = 0.0000 -V/T = 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 782 NBasis= 782 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 782 NOA= 38 NOB= 38 NVA= 744 NVB= 744 **** Warning!!: The largest alpha MO coefficient is 0.10855054D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.62D-14 1.28D-09 XBig12= 3.43D+01 6.88D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.62D-14 1.28D-09 XBig12= 3.92D+00 1.79D-01. 75 vectors produced by pass 2 Test12= 3.62D-14 1.28D-09 XBig12= 1.38D-01 3.42D-02. 75 vectors produced by pass 3 Test12= 3.62D-14 1.28D-09 XBig12= 1.73D-03 3.81D-03. 75 vectors produced by pass 4 Test12= 3.62D-14 1.28D-09 XBig12= 1.45D-05 3.65D-04. 75 vectors produced by pass 5 Test12= 3.62D-14 1.28D-09 XBig12= 9.57D-08 2.55D-05. 75 vectors produced by pass 6 Test12= 3.62D-14 1.28D-09 XBig12= 6.59D-10 1.62D-06. 19 vectors produced by pass 7 Test12= 3.62D-14 1.28D-09 XBig12= 4.07D-12 1.46D-07. 3 vectors produced by pass 8 Test12= 3.62D-14 1.28D-09 XBig12= 2.49D-14 1.32D-08. 3 vectors produced by pass 9 Test12= 3.62D-14 1.28D-09 XBig12= 6.70D-16 1.98D-09. 1 vectors produced by pass 10 Test12= 3.62D-14 1.28D-09 XBig12= 7.13D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.70D-15 Solved reduced A of dimension 551 with 78 vectors. Isotropic polarizability for W= 0.000000 94.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.28963 -19.28148 -19.27577 -10.33959 -10.33928 Alpha occ. eigenvalues -- -10.33478 -10.27220 -10.27134 -10.26254 -1.20969 Alpha occ. eigenvalues -- -1.16194 -0.99799 -0.87319 -0.83747 -0.78935 Alpha occ. eigenvalues -- -0.78538 -0.74977 -0.65199 -0.60498 -0.58264 Alpha occ. eigenvalues -- -0.58077 -0.57155 -0.55904 -0.54483 -0.52217 Alpha occ. eigenvalues -- -0.49668 -0.49516 -0.47568 -0.47129 -0.46459 Alpha occ. eigenvalues -- -0.45432 -0.44732 -0.43526 -0.41910 -0.40875 Alpha occ. eigenvalues -- -0.36790 -0.35926 -0.33484 Alpha virt. eigenvalues -- 0.02731 0.03563 0.03705 0.04227 0.04974 Alpha virt. eigenvalues -- 0.05129 0.05504 0.05953 0.06304 0.07021 Alpha virt. eigenvalues -- 0.07314 0.07692 0.07930 0.08652 0.09080 Alpha virt. eigenvalues -- 0.09135 0.11014 0.11356 0.11649 0.12021 Alpha virt. eigenvalues -- 0.12344 0.12619 0.12907 0.13317 0.13620 Alpha virt. eigenvalues -- 0.13834 0.14261 0.14276 0.14790 0.15291 Alpha virt. eigenvalues -- 0.15728 0.16077 0.16272 0.16517 0.17123 Alpha virt. eigenvalues -- 0.17648 0.18131 0.18520 0.18802 0.19114 Alpha virt. eigenvalues -- 0.20034 0.20378 0.21185 0.21562 0.22110 Alpha virt. eigenvalues -- 0.22355 0.23409 0.23821 0.24437 0.24668 Alpha virt. eigenvalues -- 0.25134 0.25390 0.25858 0.26336 0.26907 Alpha virt. eigenvalues -- 0.27136 0.28221 0.28437 0.28648 0.29501 Alpha virt. eigenvalues -- 0.29597 0.29980 0.30480 0.30997 0.31647 Alpha virt. eigenvalues -- 0.32110 0.32246 0.32522 0.33239 0.33429 Alpha virt. eigenvalues -- 0.33788 0.34184 0.34540 0.34797 0.35066 Alpha virt. eigenvalues -- 0.35710 0.36254 0.36798 0.36899 0.37190 Alpha virt. eigenvalues -- 0.37733 0.38109 0.38226 0.38370 0.38759 Alpha virt. eigenvalues -- 0.39404 0.39780 0.40097 0.40738 0.40847 Alpha virt. eigenvalues -- 0.41118 0.41573 0.41770 0.42012 0.42625 Alpha virt. eigenvalues -- 0.43387 0.44016 0.44161 0.44390 0.44968 Alpha virt. eigenvalues -- 0.45237 0.45520 0.45812 0.46246 0.46998 Alpha virt. eigenvalues -- 0.47126 0.47600 0.47860 0.48229 0.48756 Alpha virt. eigenvalues -- 0.49090 0.49779 0.50177 0.50334 0.51076 Alpha virt. eigenvalues -- 0.51295 0.52096 0.52443 0.52725 0.52901 Alpha virt. eigenvalues -- 0.53145 0.53755 0.54217 0.54863 0.55214 Alpha virt. eigenvalues -- 0.55494 0.56045 0.56693 0.57177 0.57631 Alpha virt. eigenvalues -- 0.57887 0.58165 0.58846 0.59058 0.60039 Alpha virt. eigenvalues -- 0.60750 0.61477 0.61701 0.62598 0.62936 Alpha virt. eigenvalues -- 0.63043 0.63698 0.63985 0.64974 0.65528 Alpha virt. eigenvalues -- 0.65979 0.66494 0.66884 0.67238 0.69209 Alpha virt. eigenvalues -- 0.69358 0.69867 0.70720 0.71538 0.72335 Alpha virt. eigenvalues -- 0.72978 0.73792 0.74474 0.74773 0.74896 Alpha virt. eigenvalues -- 0.75200 0.76966 0.77136 0.77498 0.77892 Alpha virt. eigenvalues -- 0.78009 0.78257 0.78715 0.79921 0.80119 Alpha virt. eigenvalues -- 0.80299 0.81053 0.81820 0.82610 0.83125 Alpha virt. eigenvalues -- 0.83178 0.83945 0.84515 0.84800 0.85200 Alpha virt. eigenvalues -- 0.86239 0.86491 0.86711 0.87331 0.87409 Alpha virt. eigenvalues -- 0.88770 0.89158 0.89679 0.90651 0.90944 Alpha virt. eigenvalues -- 0.91157 0.91838 0.92329 0.92898 0.93064 Alpha virt. eigenvalues -- 0.93272 0.93816 0.94168 0.95049 0.95458 Alpha virt. eigenvalues -- 0.96005 0.96391 0.96714 0.97555 0.98159 Alpha virt. eigenvalues -- 0.98861 0.99413 0.99685 1.00497 1.00852 Alpha virt. eigenvalues -- 1.01320 1.01463 1.02972 1.03348 1.03663 Alpha virt. eigenvalues -- 1.03956 1.04472 1.05640 1.05937 1.07523 Alpha virt. eigenvalues -- 1.07794 1.07942 1.08751 1.09098 1.09596 Alpha virt. eigenvalues -- 1.10044 1.10407 1.11528 1.12103 1.12740 Alpha virt. eigenvalues -- 1.13195 1.13709 1.14185 1.15004 1.15944 Alpha virt. eigenvalues -- 1.16482 1.16751 1.17399 1.17606 1.18448 Alpha virt. eigenvalues -- 1.18574 1.19007 1.20082 1.20352 1.20738 Alpha virt. eigenvalues -- 1.21514 1.21956 1.23104 1.23266 1.23534 Alpha virt. eigenvalues -- 1.24130 1.24806 1.25835 1.26015 1.26290 Alpha virt. eigenvalues -- 1.27488 1.27881 1.28133 1.29120 1.29834 Alpha virt. eigenvalues -- 1.31369 1.31623 1.32212 1.33871 1.34114 Alpha virt. eigenvalues -- 1.34419 1.35073 1.35385 1.36777 1.37053 Alpha virt. eigenvalues -- 1.37510 1.38209 1.39724 1.41052 1.41323 Alpha virt. eigenvalues -- 1.41381 1.42264 1.42624 1.42929 1.43800 Alpha virt. eigenvalues -- 1.44003 1.45216 1.45388 1.45460 1.46680 Alpha virt. eigenvalues -- 1.47283 1.48222 1.48505 1.48794 1.49967 Alpha virt. eigenvalues -- 1.50204 1.51294 1.52571 1.52961 1.53437 Alpha virt. eigenvalues -- 1.54322 1.54695 1.56002 1.56485 1.56889 Alpha virt. eigenvalues -- 1.57332 1.58389 1.58628 1.59346 1.59984 Alpha virt. eigenvalues -- 1.60290 1.60393 1.61189 1.61494 1.61968 Alpha virt. eigenvalues -- 1.62775 1.63390 1.63918 1.64374 1.65151 Alpha virt. eigenvalues -- 1.65426 1.65562 1.65812 1.66239 1.66806 Alpha virt. eigenvalues -- 1.68368 1.68792 1.69627 1.69762 1.70012 Alpha virt. eigenvalues -- 1.70955 1.71161 1.72046 1.72527 1.73532 Alpha virt. eigenvalues -- 1.73961 1.74571 1.75214 1.76980 1.77285 Alpha virt. eigenvalues -- 1.77587 1.79028 1.79305 1.79806 1.80223 Alpha virt. eigenvalues -- 1.81483 1.82362 1.82582 1.83865 1.84210 Alpha virt. eigenvalues -- 1.84644 1.85692 1.86210 1.86760 1.87145 Alpha virt. eigenvalues -- 1.88983 1.89684 1.90392 1.91275 1.91488 Alpha virt. eigenvalues -- 1.92080 1.92957 1.94212 1.94979 1.96623 Alpha virt. eigenvalues -- 1.97298 1.98568 1.99509 2.00021 2.01159 Alpha virt. eigenvalues -- 2.01792 2.02805 2.03351 2.04182 2.04570 Alpha virt. eigenvalues -- 2.05002 2.06603 2.07617 2.07911 2.08635 Alpha virt. eigenvalues -- 2.10118 2.10632 2.10713 2.11944 2.12586 Alpha virt. eigenvalues -- 2.13440 2.14570 2.15332 2.17218 2.17542 Alpha virt. eigenvalues -- 2.17834 2.18269 2.19579 2.19809 2.20396 Alpha virt. eigenvalues -- 2.21305 2.21816 2.23134 2.24339 2.24622 Alpha virt. eigenvalues -- 2.25677 2.27429 2.27947 2.29512 2.30680 Alpha virt. eigenvalues -- 2.31691 2.32698 2.33624 2.36342 2.37759 Alpha virt. eigenvalues -- 2.38742 2.40433 2.41177 2.42334 2.42792 Alpha virt. eigenvalues -- 2.44834 2.46120 2.46743 2.48578 2.51269 Alpha virt. eigenvalues -- 2.52849 2.53694 2.55037 2.55750 2.57438 Alpha virt. eigenvalues -- 2.58725 2.60021 2.61952 2.63394 2.64333 Alpha virt. eigenvalues -- 2.66576 2.69516 2.70730 2.71681 2.73272 Alpha virt. eigenvalues -- 2.74098 2.74621 2.77853 2.81770 2.83190 Alpha virt. eigenvalues -- 2.84254 2.86569 2.88152 2.89326 2.93087 Alpha virt. eigenvalues -- 2.94136 2.96749 2.97189 2.98735 3.00638 Alpha virt. eigenvalues -- 3.04167 3.05067 3.05892 3.06919 3.08651 Alpha virt. eigenvalues -- 3.12143 3.12333 3.16303 3.18088 3.18202 Alpha virt. eigenvalues -- 3.20017 3.22209 3.24657 3.26933 3.27673 Alpha virt. eigenvalues -- 3.28520 3.30732 3.31164 3.32230 3.33526 Alpha virt. eigenvalues -- 3.34114 3.35250 3.37694 3.38251 3.40953 Alpha virt. eigenvalues -- 3.41713 3.42237 3.43152 3.44253 3.44662 Alpha virt. eigenvalues -- 3.45996 3.46802 3.47720 3.49548 3.50199 Alpha virt. eigenvalues -- 3.52103 3.53077 3.53995 3.54554 3.56104 Alpha virt. eigenvalues -- 3.56471 3.56892 3.57856 3.58312 3.59519 Alpha virt. eigenvalues -- 3.60568 3.60890 3.61632 3.62985 3.63597 Alpha virt. eigenvalues -- 3.63817 3.64782 3.65616 3.66825 3.67260 Alpha virt. eigenvalues -- 3.68508 3.69511 3.70204 3.71908 3.72713 Alpha virt. eigenvalues -- 3.73233 3.73341 3.74623 3.75218 3.76786 Alpha virt. eigenvalues -- 3.77952 3.78806 3.79536 3.80382 3.81596 Alpha virt. eigenvalues -- 3.82402 3.84793 3.85652 3.86686 3.88333 Alpha virt. eigenvalues -- 3.88558 3.91074 3.91349 3.92032 3.92261 Alpha virt. eigenvalues -- 3.93847 3.94822 3.95595 3.96985 3.97713 Alpha virt. eigenvalues -- 3.98546 3.98769 4.00319 4.00849 4.02528 Alpha virt. eigenvalues -- 4.03081 4.03354 4.04622 4.05535 4.06302 Alpha virt. eigenvalues -- 4.06594 4.07850 4.08039 4.09563 4.10380 Alpha virt. eigenvalues -- 4.13457 4.14016 4.14582 4.15799 4.16706 Alpha virt. eigenvalues -- 4.17989 4.18360 4.19568 4.21862 4.22751 Alpha virt. eigenvalues -- 4.24987 4.25415 4.26529 4.27507 4.28905 Alpha virt. eigenvalues -- 4.29866 4.30862 4.32446 4.34153 4.36186 Alpha virt. eigenvalues -- 4.38846 4.39619 4.39837 4.41360 4.42411 Alpha virt. eigenvalues -- 4.42754 4.43524 4.44707 4.46611 4.47507 Alpha virt. eigenvalues -- 4.48520 4.49445 4.50539 4.52836 4.54463 Alpha virt. eigenvalues -- 4.56337 4.57715 4.58267 4.59304 4.60103 Alpha virt. eigenvalues -- 4.61011 4.61301 4.62734 4.64368 4.65450 Alpha virt. eigenvalues -- 4.65621 4.66395 4.66982 4.68417 4.68569 Alpha virt. eigenvalues -- 4.69445 4.72184 4.73211 4.75398 4.76801 Alpha virt. eigenvalues -- 4.77876 4.79061 4.80427 4.81494 4.83171 Alpha virt. eigenvalues -- 4.84687 4.85119 4.86390 4.87820 4.88528 Alpha virt. eigenvalues -- 4.88715 4.90695 4.92007 4.93096 4.94811 Alpha virt. eigenvalues -- 4.95856 5.00218 5.00820 5.02820 5.04179 Alpha virt. eigenvalues -- 5.04882 5.06691 5.08590 5.08872 5.09935 Alpha virt. eigenvalues -- 5.11094 5.11462 5.13261 5.14442 5.14917 Alpha virt. eigenvalues -- 5.15665 5.17020 5.17856 5.19283 5.20915 Alpha virt. eigenvalues -- 5.22001 5.24028 5.24911 5.27866 5.28659 Alpha virt. eigenvalues -- 5.30311 5.31039 5.31836 5.32398 5.33394 Alpha virt. eigenvalues -- 5.34437 5.36153 5.37896 5.39124 5.41233 Alpha virt. eigenvalues -- 5.41785 5.43125 5.44592 5.47922 5.48897 Alpha virt. eigenvalues -- 5.50374 5.50717 5.52409 5.53591 5.56679 Alpha virt. eigenvalues -- 5.57583 5.58061 5.60000 5.65891 5.66502 Alpha virt. eigenvalues -- 5.67975 5.72093 5.75644 5.83310 5.84151 Alpha virt. eigenvalues -- 5.84317 5.85045 5.85262 5.86986 5.88323 Alpha virt. eigenvalues -- 5.90840 5.93245 5.94240 5.99323 6.00377 Alpha virt. eigenvalues -- 6.02163 6.04521 6.05593 6.08928 6.10924 Alpha virt. eigenvalues -- 6.13285 6.20045 6.25639 6.28161 6.39355 Alpha virt. eigenvalues -- 6.43910 6.47678 6.52623 6.53861 6.54581 Alpha virt. eigenvalues -- 6.55741 6.57950 6.58707 6.61095 6.66830 Alpha virt. eigenvalues -- 6.67786 6.71890 6.74746 6.75594 6.78257 Alpha virt. eigenvalues -- 6.81641 6.83079 6.87306 6.89334 6.91075 Alpha virt. eigenvalues -- 6.99939 7.01941 7.04453 7.05675 7.10872 Alpha virt. eigenvalues -- 7.13286 7.15317 7.19857 7.23931 7.26211 Alpha virt. eigenvalues -- 7.31010 7.33227 7.37959 7.41033 7.43959 Alpha virt. eigenvalues -- 7.52645 7.55457 7.60521 7.72888 7.85724 Alpha virt. eigenvalues -- 7.88626 7.94477 7.99738 8.39535 8.52074 Alpha virt. eigenvalues -- 15.25679 15.91434 16.44778 17.46985 17.60096 Alpha virt. eigenvalues -- 17.89768 17.96795 18.02834 19.50613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.489855 -0.034384 0.003886 -0.001874 0.002580 0.001485 2 O -0.034384 8.419436 0.033957 0.050679 0.017569 -0.054442 3 C 0.003886 0.033957 5.562952 0.029440 0.321462 0.464826 4 C -0.001874 0.050679 0.029440 5.539858 0.001150 0.001574 5 H 0.002580 0.017569 0.321462 0.001150 0.339063 -0.026839 6 H 0.001485 -0.054442 0.464826 0.001574 -0.026839 0.430386 7 H -0.006014 0.017805 0.305227 -0.007956 0.009925 -0.014254 8 H 0.004904 0.024232 -0.000918 0.356769 0.000544 0.002749 9 H -0.001673 -0.056620 0.007934 0.460664 0.002790 -0.001770 10 H -0.000858 0.001843 -0.009253 0.310934 -0.002778 -0.000443 11 O 0.115691 -0.104215 0.005621 0.004891 0.014170 -0.001622 12 O 0.030192 0.005660 -0.007733 0.002545 0.009827 -0.001724 13 C -0.019555 -0.035344 -0.003683 0.006554 0.001733 -0.001048 14 C -0.003385 0.001645 -0.000931 0.000019 -0.000756 0.000057 15 H -0.001423 -0.000394 0.000318 0.000004 0.000154 -0.000010 16 H -0.001351 -0.000648 0.000253 -0.000001 0.000023 0.000073 17 H -0.000135 0.000718 0.000240 -0.000267 -0.000098 0.000017 18 C 0.003815 0.008033 -0.003763 -0.000718 -0.001418 -0.000627 19 H 0.000896 0.000947 0.002318 -0.000475 -0.000020 0.000141 20 H -0.000004 0.000958 -0.000886 -0.000005 -0.000339 -0.000089 21 H 0.000516 -0.000566 -0.000424 0.000190 0.000044 -0.000019 22 C 0.034465 0.003212 -0.015173 -0.014145 -0.001466 -0.000058 23 H 0.005793 0.003556 -0.001582 -0.001559 -0.000362 -0.000048 24 H 0.005025 -0.011191 0.008138 -0.003966 0.005126 0.001146 25 H -0.015005 0.012135 -0.002852 0.005796 -0.000785 -0.000964 7 8 9 10 11 12 1 H -0.006014 0.004904 -0.001673 -0.000858 0.115691 0.030192 2 O 0.017805 0.024232 -0.056620 0.001843 -0.104215 0.005660 3 C 0.305227 -0.000918 0.007934 -0.009253 0.005621 -0.007733 4 C -0.007956 0.356769 0.460664 0.310934 0.004891 0.002545 5 H 0.009925 0.000544 0.002790 -0.002778 0.014170 0.009827 6 H -0.014254 0.002749 -0.001770 -0.000443 -0.001622 -0.001724 7 H 0.338948 -0.003278 0.000867 0.002618 -0.000459 0.005251 8 H -0.003278 0.321513 -0.011769 0.012613 0.000187 0.000190 9 H 0.000867 -0.011769 0.400454 -0.008767 0.000899 -0.000025 10 H 0.002618 0.012613 -0.008767 0.314363 -0.001446 0.001511 11 O -0.000459 0.000187 0.000899 -0.001446 8.876741 -0.267105 12 O 0.005251 0.000190 -0.000025 0.001511 -0.267105 8.991482 13 C -0.001853 0.004502 0.001904 -0.005725 -0.083009 -0.360784 14 C 0.000737 -0.000581 -0.000160 0.001106 -0.007386 0.016853 15 H 0.000077 0.000059 0.000022 -0.000089 0.000349 -0.009578 16 H -0.000166 0.000034 0.000079 0.000007 -0.009596 0.011569 17 H 0.000078 -0.000068 -0.000056 0.000100 0.005682 -0.003355 18 C 0.001578 -0.000641 -0.000182 0.001663 0.020050 0.046061 19 H 0.000732 -0.000062 -0.000083 0.000189 0.001178 0.013147 20 H 0.000041 0.000000 -0.000024 0.000157 0.001731 -0.009132 21 H -0.000288 -0.000038 0.000055 -0.000055 -0.004321 0.025048 22 C -0.000728 -0.000182 -0.000112 0.005478 -0.010666 0.091303 23 H 0.001438 -0.000797 -0.000239 0.001573 0.017222 0.003716 24 H -0.008509 0.005509 -0.001373 -0.005405 -0.028622 -0.003961 25 H -0.000020 -0.005946 0.001077 0.003186 0.003367 -0.006894 13 14 15 16 17 18 1 H -0.019555 -0.003385 -0.001423 -0.001351 -0.000135 0.003815 2 O -0.035344 0.001645 -0.000394 -0.000648 0.000718 0.008033 3 C -0.003683 -0.000931 0.000318 0.000253 0.000240 -0.003763 4 C 0.006554 0.000019 0.000004 -0.000001 -0.000267 -0.000718 5 H 0.001733 -0.000756 0.000154 0.000023 -0.000098 -0.001418 6 H -0.001048 0.000057 -0.000010 0.000073 0.000017 -0.000627 7 H -0.001853 0.000737 0.000077 -0.000166 0.000078 0.001578 8 H 0.004502 -0.000581 0.000059 0.000034 -0.000068 -0.000641 9 H 0.001904 -0.000160 0.000022 0.000079 -0.000056 -0.000182 10 H -0.005725 0.001106 -0.000089 0.000007 0.000100 0.001663 11 O -0.083009 -0.007386 0.000349 -0.009596 0.005682 0.020050 12 O -0.360784 0.016853 -0.009578 0.011569 -0.003355 0.046061 13 C 5.708969 -0.453537 -0.003179 -0.062684 -0.053970 -0.590955 14 C -0.453537 6.851399 0.424025 0.437131 0.469163 -0.115057 15 H -0.003179 0.424025 0.373582 -0.000606 0.002706 -0.018948 16 H -0.062684 0.437131 -0.000606 0.347108 0.015724 0.008264 17 H -0.053970 0.469163 0.002706 0.015724 0.371197 -0.032602 18 C -0.590955 -0.115057 -0.018948 0.008264 -0.032602 6.767665 19 H -0.095805 0.021444 0.001445 0.002580 0.000420 0.420708 20 H -0.023706 -0.019257 -0.004208 0.001263 -0.005916 0.462014 21 H -0.069520 -0.057119 -0.004512 -0.004094 -0.011238 0.442471 22 C -0.337116 0.029629 -0.014205 -0.032615 0.005862 -0.025706 23 H -0.166070 0.015402 -0.011050 0.002830 0.003755 0.040729 24 H 0.133842 0.020413 0.005796 -0.004365 0.002034 -0.144948 25 H 0.035693 -0.105885 -0.001794 -0.015727 -0.008126 0.047355 19 20 21 22 23 24 1 H 0.000896 -0.000004 0.000516 0.034465 0.005793 0.005025 2 O 0.000947 0.000958 -0.000566 0.003212 0.003556 -0.011191 3 C 0.002318 -0.000886 -0.000424 -0.015173 -0.001582 0.008138 4 C -0.000475 -0.000005 0.000190 -0.014145 -0.001559 -0.003966 5 H -0.000020 -0.000339 0.000044 -0.001466 -0.000362 0.005126 6 H 0.000141 -0.000089 -0.000019 -0.000058 -0.000048 0.001146 7 H 0.000732 0.000041 -0.000288 -0.000728 0.001438 -0.008509 8 H -0.000062 0.000000 -0.000038 -0.000182 -0.000797 0.005509 9 H -0.000083 -0.000024 0.000055 -0.000112 -0.000239 -0.001373 10 H 0.000189 0.000157 -0.000055 0.005478 0.001573 -0.005405 11 O 0.001178 0.001731 -0.004321 -0.010666 0.017222 -0.028622 12 O 0.013147 -0.009132 0.025048 0.091303 0.003716 -0.003961 13 C -0.095805 -0.023706 -0.069520 -0.337116 -0.166070 0.133842 14 C 0.021444 -0.019257 -0.057119 0.029629 0.015402 0.020413 15 H 0.001445 -0.004208 -0.004512 -0.014205 -0.011050 0.005796 16 H 0.002580 0.001263 -0.004094 -0.032615 0.002830 -0.004365 17 H 0.000420 -0.005916 -0.011238 0.005862 0.003755 0.002034 18 C 0.420708 0.462014 0.442471 -0.025706 0.040729 -0.144948 19 H 0.364656 0.002968 0.008408 -0.035366 0.011506 -0.033478 20 H 0.002968 0.371453 -0.006736 -0.019461 -0.011576 -0.007773 21 H 0.008408 -0.006736 0.389104 0.024825 0.003949 -0.005289 22 C -0.035366 -0.019461 0.024825 6.562148 0.538613 0.227460 23 H 0.011506 -0.011576 0.003949 0.538613 0.693835 -0.175419 24 H -0.033478 -0.007773 -0.005289 0.227460 -0.175419 0.669851 25 H -0.002108 0.006341 0.004456 0.297593 -0.078626 -0.013573 25 1 H -0.015005 2 O 0.012135 3 C -0.002852 4 C 0.005796 5 H -0.000785 6 H -0.000964 7 H -0.000020 8 H -0.005946 9 H 0.001077 10 H 0.003186 11 O 0.003367 12 O -0.006894 13 C 0.035693 14 C -0.105885 15 H -0.001794 16 H -0.015727 17 H -0.008126 18 C 0.047355 19 H -0.002108 20 H 0.006341 21 H 0.004456 22 C 0.297593 23 H -0.078626 24 H -0.013573 25 H 0.506330 Mulliken charges: 1 1 H 0.386560 2 O -0.304579 3 C -0.699373 4 C -0.740101 5 H 0.308704 6 H 0.201502 7 H 0.358206 8 H 0.290472 9 H 0.206109 10 H 0.377476 11 O -0.549334 12 O -0.584067 13 C 2.474347 14 C -1.524970 15 H 0.261457 16 H 0.304914 17 H 0.238137 18 C -1.334842 19 H 0.313714 20 H 0.262186 21 H 0.265156 22 C -1.313590 23 H 0.103409 24 H 0.363533 25 H 0.334973 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.304579 3 C 0.169039 4 C 0.133957 11 O -0.162774 12 O -0.584067 13 C 2.474347 14 C -0.720461 18 C -0.493787 22 C -0.511675 APT charges: 1 1 H 0.391365 2 O -0.782983 3 C 0.439661 4 C 0.462147 5 H 0.018969 6 H -0.045164 7 H -0.030604 8 H 0.004093 9 H -0.045682 10 H -0.033379 11 O -0.405948 12 O -0.362570 13 C 0.482082 14 C -0.022470 15 H -0.007343 16 H 0.011658 17 H -0.009317 18 C 0.002675 19 H -0.009353 20 H -0.004585 21 H -0.001670 22 C -0.031460 23 H -0.004524 24 H -0.022059 25 H 0.006459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 O -0.782983 3 C 0.382863 4 C 0.387178 11 O -0.014583 12 O -0.362570 13 C 0.482082 14 C -0.027471 18 C -0.012933 22 C -0.051584 Electronic spatial extent (au): = 1720.7536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6463 Y= 1.2830 Z= 2.7268 Tot= 3.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6742 YY= -57.8807 ZZ= -60.7702 XY= -0.1982 XZ= -0.0954 YZ= -2.5999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7675 YY= -1.4390 ZZ= -4.3285 XY= -0.1982 XZ= -0.0954 YZ= -2.5999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8706 YYY= -4.2736 ZZZ= -5.1262 XYY= -9.0734 XXY= 1.8541 XXZ= 2.9892 XZZ= -4.2831 YZZ= 1.6716 YYZ= -1.4052 XYZ= 3.3759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1498.6995 YYYY= -380.1985 ZZZZ= -347.3116 XXXY= 0.3626 XXXZ= -17.8613 YYYX= 6.2570 YYYZ= -1.9192 ZZZX= 5.6375 ZZZY= -1.9952 XXYY= -318.5769 XXZZ= -306.8480 YYZZ= -124.1100 XXYZ= -9.1366 YYXZ= -0.5576 ZZXY= 1.8854 N-N= 5.243316228843D+02 E-N=-2.133011132590D+03 KE= 4.610878220366D+02 Exact polarizability: 104.107 2.060 92.490 -0.234 -0.934 88.202 Approx polarizability: 98.862 2.983 100.918 0.592 0.594 96.472 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 --- -10.4244 -0.0007 0.0000 0.0011 9.2482 12.8642 Low frequencies --- 38.3734 45.7482 67.3493 Diagonal vibrational polarizability: 34.2598147 9.4653180 16.7633150 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 -- 37.8389 45.5783 67.1408 Red. masses -- 2.6998 3.1016 4.3280 Frc consts -- 0.0023 0.0038 0.0115 IR Inten -- 0.3843 0.7961 0.3245 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 -0.03 -0.03 -0.11 0.05 0.06 -0.10 -0.11 2 8 0.01 0.04 -0.02 -0.01 0.05 -0.04 0.17 0.02 0.12 3 6 0.02 0.08 0.21 0.16 0.08 0.06 0.16 0.01 0.05 4 6 -0.04 -0.17 -0.10 -0.09 0.04 -0.09 0.13 0.07 0.11 5 1 0.10 0.25 0.28 0.18 0.09 0.07 0.16 -0.03 0.05 6 1 0.03 0.09 0.19 0.21 0.21 0.10 0.15 0.00 0.03 7 1 -0.05 -0.04 0.35 0.24 -0.05 0.10 0.15 0.05 0.03 8 1 -0.05 -0.19 -0.29 -0.24 0.02 -0.17 0.17 0.08 0.17 9 1 -0.04 -0.16 -0.10 -0.06 0.17 -0.10 0.11 0.02 0.04 10 1 -0.07 -0.32 0.00 -0.05 -0.10 -0.03 0.07 0.14 0.10 11 8 0.00 -0.03 0.02 -0.01 -0.13 0.10 0.05 -0.05 -0.16 12 8 0.04 -0.04 -0.05 -0.06 -0.09 0.02 0.02 -0.05 -0.11 13 6 0.00 0.02 -0.02 -0.01 -0.01 -0.01 -0.11 -0.01 -0.02 14 6 -0.04 -0.03 0.10 0.10 0.11 -0.07 -0.05 0.04 0.10 15 1 -0.06 0.01 0.12 0.13 0.16 -0.09 -0.14 0.06 0.17 16 1 -0.07 -0.02 0.16 0.20 0.07 -0.08 0.00 0.02 0.05 17 1 0.00 -0.12 0.10 0.06 0.20 -0.08 0.04 0.06 0.16 18 6 0.05 0.00 -0.11 -0.16 0.06 -0.03 -0.18 0.02 0.04 19 1 0.07 0.03 -0.19 -0.24 -0.03 0.04 -0.23 -0.02 -0.06 20 1 0.02 0.04 -0.09 -0.12 0.12 -0.07 -0.29 0.06 0.12 21 1 0.09 -0.09 -0.10 -0.25 0.14 -0.06 -0.08 0.04 0.11 22 6 -0.05 0.14 -0.03 0.08 -0.11 0.03 -0.22 -0.04 -0.11 23 1 -0.08 0.18 -0.01 0.11 -0.03 0.00 -0.30 -0.06 -0.05 24 1 -0.02 0.17 -0.11 -0.01 -0.20 0.06 -0.22 -0.04 -0.15 25 1 -0.09 0.16 0.02 0.19 -0.17 0.05 -0.22 -0.04 -0.17 4 5 6 A A A Frequencies -- 94.9051 102.5455 141.1615 Red. masses -- 2.4927 2.7035 2.4629 Frc consts -- 0.0132 0.0167 0.0289 IR Inten -- 2.0985 1.9768 3.6907 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.01 -0.06 0.01 -0.03 0.02 -0.02 -0.09 0.04 2 8 -0.03 0.00 -0.14 -0.04 -0.13 0.02 0.21 0.02 0.04 3 6 0.06 0.03 -0.02 0.24 -0.12 0.01 0.05 0.00 -0.03 4 6 0.26 -0.04 -0.01 -0.13 0.01 0.02 0.00 -0.03 -0.08 5 1 -0.16 0.05 -0.13 0.20 -0.24 -0.03 0.22 0.03 0.07 6 1 0.07 0.14 0.27 0.31 0.10 0.09 0.01 -0.17 -0.27 7 1 0.32 -0.09 -0.10 0.43 -0.22 -0.04 -0.21 0.11 0.05 8 1 0.21 -0.06 -0.11 -0.43 -0.02 0.00 0.25 0.00 0.03 9 1 0.28 0.03 0.27 -0.05 0.30 0.03 -0.08 -0.30 -0.35 10 1 0.50 -0.14 -0.11 0.01 -0.14 0.03 -0.33 0.16 0.01 11 8 -0.04 -0.01 0.04 0.01 0.07 -0.06 -0.01 -0.01 0.01 12 8 -0.09 0.01 0.06 -0.04 0.08 0.02 -0.13 0.04 0.08 13 6 -0.05 0.01 0.03 -0.02 0.04 0.00 -0.05 0.01 0.02 14 6 -0.08 -0.01 0.00 -0.07 -0.02 -0.02 -0.10 -0.02 -0.08 15 1 -0.01 0.03 -0.06 -0.03 -0.01 -0.06 0.05 0.04 -0.19 16 1 -0.09 -0.01 0.08 -0.11 0.00 0.04 -0.12 -0.02 0.07 17 1 -0.14 -0.06 -0.06 -0.11 -0.07 -0.06 -0.25 -0.10 -0.19 18 6 -0.03 0.00 -0.01 0.06 0.00 -0.01 0.00 -0.01 -0.03 19 1 -0.02 0.01 -0.03 0.09 0.05 -0.04 0.02 0.01 -0.03 20 1 -0.03 0.01 -0.01 0.04 -0.02 0.01 0.02 -0.01 -0.04 21 1 -0.02 -0.04 -0.01 0.09 -0.04 0.00 -0.02 -0.05 -0.05 22 6 -0.01 0.03 0.06 -0.01 0.07 0.01 0.04 0.03 0.08 23 1 0.04 -0.07 0.03 0.01 0.00 0.00 0.11 -0.06 0.03 24 1 0.07 0.10 0.13 0.06 0.13 0.06 0.09 0.08 0.17 25 1 -0.10 0.08 0.03 -0.09 0.11 0.00 -0.04 0.06 0.08 7 8 9 A A A Frequencies -- 186.1898 212.4657 236.1806 Red. masses -- 1.1402 1.0680 1.8698 Frc consts -- 0.0233 0.0284 0.0615 IR Inten -- 0.6781 0.3616 3.8101 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.05 0.06 0.01 -0.02 0.00 -0.11 0.19 0.17 2 8 0.03 -0.01 0.00 0.04 0.00 0.01 0.02 -0.02 -0.01 3 6 0.04 -0.01 -0.01 -0.03 0.00 -0.02 0.06 -0.02 -0.03 4 6 0.02 -0.02 -0.01 0.03 0.01 0.01 0.03 -0.03 0.00 5 1 0.03 -0.03 -0.02 0.24 0.04 0.14 0.25 -0.03 0.08 6 1 0.05 0.00 0.00 -0.05 -0.13 -0.35 0.07 -0.03 -0.24 7 1 0.07 -0.02 -0.02 -0.35 0.07 0.13 -0.10 -0.02 0.07 8 1 0.10 -0.01 0.02 -0.37 -0.05 -0.20 0.07 -0.02 0.00 9 1 0.00 -0.10 -0.05 0.14 0.40 0.17 0.02 -0.07 0.00 10 1 -0.04 0.04 -0.01 0.30 -0.34 0.04 0.02 0.00 -0.01 11 8 -0.05 0.02 0.04 0.01 -0.01 -0.01 -0.15 0.06 0.13 12 8 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.04 13 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 -0.03 14 6 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 -0.03 15 1 -0.24 -0.26 0.17 -0.03 -0.04 0.01 -0.06 -0.10 0.04 16 1 -0.07 0.04 -0.35 -0.02 0.01 -0.05 0.01 0.02 -0.19 17 1 0.22 0.17 0.19 0.01 0.02 0.02 0.11 0.10 0.05 18 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.03 19 1 0.05 0.01 0.36 0.00 0.00 0.09 -0.04 0.00 -0.39 20 1 0.30 -0.13 -0.21 0.06 -0.03 -0.05 -0.36 0.12 0.30 21 1 -0.29 0.11 -0.17 -0.08 0.03 -0.04 0.39 -0.09 0.25 22 6 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.06 23 1 -0.05 0.24 0.01 0.01 0.00 0.01 -0.04 -0.03 -0.04 24 1 -0.14 -0.09 -0.14 0.01 0.01 0.01 -0.01 -0.01 -0.07 25 1 0.14 -0.06 0.11 -0.01 0.01 0.02 -0.02 -0.01 -0.09 10 11 12 A A A Frequencies -- 256.2256 269.1060 274.3170 Red. masses -- 1.2697 1.3762 1.2674 Frc consts -- 0.0491 0.0587 0.0562 IR Inten -- 1.0617 6.9875 2.8367 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.10 0.05 0.00 0.02 0.08 0.00 0.00 0.02 2 8 -0.02 -0.01 -0.01 0.10 0.02 0.05 0.04 0.01 0.02 3 6 0.03 -0.01 0.00 -0.04 0.00 -0.03 -0.02 0.00 -0.01 4 6 0.02 -0.01 0.01 -0.02 -0.02 -0.03 -0.02 -0.01 -0.01 5 1 0.17 -0.01 0.07 -0.38 -0.05 -0.23 -0.14 -0.02 -0.08 6 1 0.05 0.01 -0.15 -0.08 -0.05 0.31 -0.03 -0.02 0.12 7 1 -0.07 -0.03 0.08 0.22 0.08 -0.25 0.08 0.03 -0.09 8 1 0.09 0.00 0.04 -0.25 -0.06 -0.17 -0.08 -0.01 -0.04 9 1 0.00 -0.07 0.02 0.04 0.19 -0.05 -0.01 0.04 -0.05 10 1 0.01 0.05 -0.02 0.03 -0.24 0.07 -0.03 -0.05 0.02 11 8 -0.06 0.03 0.05 -0.01 0.00 0.06 0.01 -0.04 0.08 12 8 0.04 0.00 -0.03 0.00 0.01 -0.01 0.01 -0.02 -0.02 13 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 14 6 0.02 0.01 0.01 -0.02 -0.01 -0.04 0.01 0.03 -0.03 15 1 0.27 0.33 -0.19 0.09 0.07 -0.12 -0.05 -0.06 0.01 16 1 0.08 -0.04 0.44 -0.01 -0.02 0.10 0.01 0.04 -0.16 17 1 -0.26 -0.22 -0.21 -0.12 -0.07 -0.12 0.07 0.11 0.03 18 6 0.01 0.00 0.03 0.02 -0.01 0.04 0.03 0.01 0.03 19 1 0.04 0.00 0.33 0.03 0.01 0.00 0.07 0.03 0.19 20 1 0.23 -0.13 -0.12 -0.04 -0.04 0.09 0.14 -0.10 -0.04 21 1 -0.21 0.11 -0.09 0.09 0.00 0.09 -0.07 0.07 -0.03 22 6 -0.05 -0.02 -0.05 -0.03 0.00 -0.03 -0.05 0.01 -0.05 23 1 -0.10 -0.01 -0.02 -0.10 0.28 0.00 -0.01 -0.50 -0.06 24 1 -0.07 -0.03 -0.09 -0.19 -0.14 -0.21 0.25 0.28 0.20 25 1 -0.03 -0.03 -0.08 0.17 -0.10 0.09 -0.42 0.21 -0.33 13 14 15 A A A Frequencies -- 283.1477 353.5327 369.8674 Red. masses -- 2.7153 2.4673 2.7767 Frc consts -- 0.1283 0.1817 0.2238 IR Inten -- 3.4204 2.5352 2.5502 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.20 0.06 0.03 0.10 0.03 0.09 0.02 0.04 2 8 0.08 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 5 1 -0.20 -0.07 -0.16 -0.02 -0.01 -0.02 0.00 0.02 0.02 6 1 -0.03 -0.05 0.14 0.00 0.01 0.02 -0.01 -0.01 0.01 7 1 0.14 0.06 -0.18 0.02 0.00 -0.02 -0.02 -0.01 0.03 8 1 -0.13 -0.05 -0.12 0.00 0.00 0.00 -0.01 0.02 0.02 9 1 0.01 0.07 -0.06 -0.01 -0.01 -0.01 0.00 0.02 0.00 10 1 -0.01 -0.16 0.05 -0.01 0.00 0.00 0.01 0.03 -0.01 11 8 -0.17 0.13 -0.09 0.00 0.01 0.00 0.13 0.04 0.14 12 8 0.04 0.00 0.01 0.13 -0.05 -0.09 0.03 0.09 0.01 13 6 0.02 -0.03 0.02 0.03 -0.01 -0.02 0.02 0.07 0.00 14 6 0.07 -0.01 0.16 -0.09 -0.13 -0.05 -0.14 -0.10 0.04 15 1 0.01 0.11 0.20 -0.01 -0.25 -0.11 -0.16 -0.20 0.06 16 1 0.10 -0.04 0.25 -0.28 -0.04 -0.02 -0.36 0.00 0.09 17 1 0.12 -0.10 0.18 -0.14 -0.24 -0.11 -0.08 -0.29 0.04 18 6 -0.07 0.01 -0.12 -0.16 0.07 0.10 -0.03 0.10 -0.12 19 1 -0.13 -0.06 -0.12 -0.32 -0.11 0.21 -0.09 0.04 -0.20 20 1 0.02 0.15 -0.21 -0.19 0.10 0.12 0.01 0.27 -0.17 21 1 -0.20 -0.03 -0.21 -0.20 0.33 0.12 -0.10 0.01 -0.18 22 6 0.08 -0.07 0.06 0.11 0.10 0.05 0.00 -0.17 -0.07 23 1 0.17 -0.30 0.00 0.24 0.09 -0.04 -0.05 -0.27 -0.04 24 1 0.18 0.01 0.26 0.21 0.20 0.13 -0.13 -0.31 0.04 25 1 -0.04 -0.01 -0.06 -0.01 0.15 0.19 0.15 -0.24 -0.29 16 17 18 A A A Frequencies -- 417.3941 431.0689 477.8195 Red. masses -- 2.3386 2.3587 2.9550 Frc consts -- 0.2400 0.2582 0.3975 IR Inten -- 0.8896 5.3056 7.1283 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.08 0.00 0.02 -0.04 -0.03 0.02 0.14 -0.01 2 8 -0.01 0.01 0.01 -0.10 0.12 0.11 0.00 -0.01 -0.01 3 6 0.01 0.01 -0.01 0.07 0.08 -0.15 0.00 -0.01 0.01 4 6 0.00 -0.02 0.01 -0.02 -0.17 0.07 0.00 0.01 0.00 5 1 0.01 -0.03 -0.02 0.15 -0.25 -0.17 -0.01 0.00 0.00 6 1 0.01 0.02 -0.02 0.13 0.23 -0.33 -0.01 -0.01 0.02 7 1 0.02 0.02 -0.03 0.12 0.22 -0.28 0.00 -0.02 0.01 8 1 0.01 -0.02 -0.02 0.15 -0.19 -0.23 -0.01 0.01 0.01 9 1 0.00 -0.03 0.02 -0.06 -0.35 0.21 0.01 0.02 -0.01 10 1 0.00 -0.03 0.02 -0.04 -0.34 0.18 0.01 0.02 -0.01 11 8 0.03 0.07 0.01 0.04 -0.02 -0.01 -0.01 0.00 0.00 12 8 0.09 0.00 0.12 0.00 0.00 -0.01 0.17 -0.07 -0.12 13 6 0.06 -0.08 0.12 -0.01 0.02 0.00 -0.12 0.05 0.09 14 6 0.08 -0.05 -0.12 -0.02 0.01 0.00 -0.12 0.14 -0.05 15 1 0.23 -0.19 -0.23 -0.03 0.00 0.01 0.02 0.03 -0.16 16 1 0.10 -0.05 -0.25 -0.03 0.01 0.00 -0.08 0.13 -0.17 17 1 -0.10 0.14 -0.19 -0.01 0.00 0.01 -0.29 0.33 -0.13 18 6 -0.08 -0.03 -0.09 0.01 0.01 0.00 0.06 -0.03 -0.05 19 1 -0.20 -0.14 -0.19 0.03 0.03 0.00 0.23 0.16 -0.16 20 1 -0.02 0.25 -0.17 0.01 -0.01 0.00 0.12 -0.04 -0.09 21 1 -0.21 -0.12 -0.19 0.02 0.00 0.01 0.08 -0.32 -0.09 22 6 -0.14 0.05 0.02 0.01 -0.01 0.00 -0.05 -0.07 0.18 23 1 -0.35 0.06 0.17 0.03 -0.03 -0.01 0.11 -0.07 0.07 24 1 -0.07 0.14 -0.24 -0.01 -0.03 0.04 -0.12 -0.16 0.40 25 1 -0.26 0.11 -0.01 0.03 -0.02 -0.01 0.06 -0.13 0.20 19 20 21 A A A Frequencies -- 547.5156 717.6109 765.5233 Red. masses -- 3.3910 1.0424 3.8459 Frc consts -- 0.5989 0.3163 1.3279 IR Inten -- 3.2945 69.0320 0.8168 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.04 0.08 0.25 -0.30 0.92 0.04 0.02 0.11 2 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.01 0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.01 7 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 11 8 0.14 0.11 0.13 0.00 0.01 -0.03 0.00 0.04 -0.03 12 8 0.00 0.14 -0.09 -0.01 -0.01 -0.01 0.09 -0.09 0.18 13 6 -0.13 -0.11 -0.11 0.00 0.00 0.00 0.02 0.00 0.03 14 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.19 0.20 0.04 15 1 -0.11 0.28 0.12 0.01 -0.01 -0.01 -0.15 0.11 0.00 16 1 0.33 -0.13 0.04 0.00 0.00 -0.01 -0.28 0.24 0.00 17 1 0.16 0.11 0.11 -0.01 0.00 0.00 -0.27 0.22 -0.01 18 6 -0.12 -0.23 -0.03 0.00 0.01 0.00 -0.07 -0.18 0.00 19 1 -0.12 -0.23 -0.03 0.01 0.01 0.00 -0.08 -0.20 0.01 20 1 -0.13 -0.26 -0.03 0.01 0.01 0.00 -0.08 -0.22 0.01 21 1 -0.12 -0.22 -0.03 0.00 0.00 0.00 -0.08 -0.20 0.00 22 6 0.01 0.02 0.02 -0.02 0.00 0.00 0.16 0.05 -0.22 23 1 0.26 0.12 -0.16 -0.01 -0.04 0.00 0.09 0.00 -0.17 24 1 0.13 0.13 0.14 0.00 0.01 0.03 0.16 0.04 -0.30 25 1 -0.10 0.06 0.34 -0.02 -0.01 0.03 0.18 0.05 -0.33 22 23 24 A A A Frequencies -- 897.9631 927.7609 938.2047 Red. masses -- 2.8536 1.6239 1.5569 Frc consts -- 1.3557 0.8235 0.8074 IR Inten -- 16.1583 0.0513 0.7313 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.09 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 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 8 0.03 0.08 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 12 8 0.09 -0.12 0.19 0.01 0.00 -0.01 0.01 0.01 0.01 13 6 -0.13 -0.04 -0.16 0.09 -0.03 -0.07 -0.01 -0.10 0.02 14 6 -0.01 -0.04 -0.06 -0.07 0.08 -0.07 -0.10 0.00 -0.01 15 1 -0.16 0.17 0.06 -0.34 0.30 0.14 -0.17 0.31 0.04 16 1 0.16 -0.12 0.04 -0.10 0.08 0.17 0.26 -0.16 0.00 17 1 0.15 -0.09 0.04 0.19 -0.16 0.06 -0.04 0.22 0.08 18 6 0.00 0.13 -0.08 0.04 -0.03 -0.05 0.09 0.09 0.06 19 1 0.22 0.34 0.16 -0.17 -0.26 0.09 -0.08 -0.07 -0.14 20 1 -0.12 -0.40 0.08 -0.10 -0.02 0.07 0.17 0.53 -0.06 21 1 0.27 0.33 0.13 0.05 0.32 0.03 -0.13 0.00 -0.09 22 6 -0.07 -0.02 -0.01 0.00 -0.04 0.13 0.01 -0.06 -0.06 23 1 0.17 0.04 -0.17 -0.37 -0.05 0.39 0.15 0.15 -0.17 24 1 -0.03 0.00 0.17 0.02 0.02 -0.23 0.21 0.15 -0.15 25 1 -0.07 -0.03 0.22 -0.17 0.05 -0.03 -0.19 0.02 0.32 25 26 27 A A A Frequencies -- 961.8380 970.1804 1026.5245 Red. masses -- 3.9517 1.2038 7.4399 Frc consts -- 2.1540 0.6676 4.6191 IR Inten -- 48.0538 0.0798 1.4768 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 0.00 0.00 0.01 -0.01 0.02 -0.07 -0.18 2 8 0.10 -0.17 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.29 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.11 -0.13 0.24 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.56 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.13 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.14 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.26 -0.11 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 0.03 0.11 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.37 0.07 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.38 -0.17 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.07 14 6 0.00 0.00 0.00 0.05 0.06 -0.03 -0.03 -0.01 0.06 15 1 0.01 0.00 0.00 -0.07 -0.14 0.06 0.16 -0.08 -0.08 16 1 0.01 -0.01 -0.01 -0.34 0.22 0.12 0.08 -0.05 -0.10 17 1 -0.01 0.02 0.00 0.16 -0.35 -0.04 -0.22 0.24 -0.01 18 6 0.00 0.00 0.01 -0.06 0.02 0.04 0.03 0.06 0.03 19 1 -0.01 -0.01 -0.01 0.20 0.30 -0.09 0.09 0.13 0.00 20 1 0.01 0.04 0.00 0.11 -0.07 -0.08 0.07 0.12 0.00 21 1 -0.02 -0.01 -0.01 -0.03 -0.37 -0.02 0.04 0.02 0.03 22 6 0.00 0.00 0.00 0.01 -0.08 -0.01 0.09 -0.03 0.02 23 1 0.01 0.00 0.00 -0.01 0.15 0.00 -0.23 0.01 0.24 24 1 0.00 0.00 -0.01 0.22 0.17 -0.24 0.15 0.07 -0.39 25 1 0.00 0.00 -0.01 -0.27 0.05 0.30 -0.11 0.07 -0.08 28 29 30 A A A Frequencies -- 1047.9918 1061.5726 1137.0324 Red. masses -- 1.4188 1.5224 1.6391 Frc consts -- 0.9181 1.0108 1.2485 IR Inten -- 1.2009 1.5144 32.1829 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 -0.04 0.00 -0.01 0.03 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.08 -0.07 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 0.12 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.47 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.24 0.24 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.31 0.18 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.03 -0.42 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.14 -0.24 0.21 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.23 0.27 11 8 0.01 0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 12 8 -0.03 -0.01 0.01 0.01 0.08 -0.02 0.00 0.00 0.00 13 6 0.05 -0.02 -0.03 -0.01 -0.05 0.02 0.00 0.00 0.00 14 6 0.03 0.08 0.07 -0.03 -0.02 0.10 0.00 0.00 0.00 15 1 0.20 -0.30 -0.06 0.23 -0.12 -0.11 0.00 0.00 0.00 16 1 -0.33 0.25 -0.07 0.09 -0.05 -0.17 0.00 0.00 0.00 17 1 -0.18 -0.01 -0.09 -0.32 0.34 -0.03 0.00 0.00 0.00 18 6 0.07 -0.03 -0.05 -0.04 0.05 -0.09 0.00 0.00 0.00 19 1 -0.19 -0.31 0.07 0.13 0.20 0.15 0.00 0.00 0.00 20 1 -0.09 0.06 0.07 -0.13 -0.36 0.05 0.00 0.00 0.00 21 1 0.04 0.35 0.01 0.21 0.20 0.10 0.00 0.00 0.00 22 6 -0.09 -0.05 -0.03 0.07 -0.07 0.01 0.00 0.00 0.00 23 1 0.23 0.10 -0.25 -0.15 0.06 0.16 0.00 0.00 0.00 24 1 0.04 0.06 0.20 0.20 0.12 -0.38 0.00 0.00 0.00 25 1 -0.12 -0.05 0.38 -0.19 0.06 0.07 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1174.1409 1207.6689 1221.1212 Red. masses -- 1.2175 1.3544 3.3619 Frc consts -- 0.9889 1.1638 2.9536 IR Inten -- 0.1476 4.3722 92.0279 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.06 2 8 0.00 0.00 0.00 0.08 0.01 0.04 0.07 0.22 -0.19 3 6 -0.08 -0.01 -0.05 -0.09 -0.01 -0.05 -0.03 -0.18 0.11 4 6 0.09 0.01 0.04 -0.09 -0.02 -0.05 -0.05 -0.14 0.15 5 1 0.18 0.01 0.11 0.18 0.03 0.10 0.01 -0.46 0.07 6 1 0.07 0.47 0.01 0.08 0.47 0.03 0.07 0.12 -0.24 7 1 0.15 -0.42 0.09 0.16 -0.43 0.09 0.13 0.13 -0.19 8 1 -0.19 -0.03 -0.10 0.16 0.02 0.13 -0.24 -0.11 0.46 9 1 0.09 0.05 -0.47 -0.07 -0.02 0.45 0.06 0.26 -0.12 10 1 -0.31 -0.08 0.34 0.31 0.08 -0.34 -0.03 0.25 -0.11 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.02 24 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 34 35 36 A A A Frequencies -- 1243.3872 1273.6414 1285.9159 Red. masses -- 2.4754 2.5993 1.6141 Frc consts -- 2.2548 2.4843 1.5725 IR Inten -- 50.8501 18.2515 7.2577 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.06 -0.02 -0.01 0.02 -0.05 0.00 -0.01 0.01 2 8 0.00 0.02 -0.01 0.00 0.00 0.00 -0.06 0.08 0.08 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 -0.04 -0.11 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 -0.11 -0.05 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.48 -0.06 6 1 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.21 0.31 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.20 -0.20 0.19 8 1 -0.03 -0.01 0.05 0.01 0.00 0.00 -0.22 -0.08 0.42 9 1 0.01 0.02 -0.01 0.00 0.00 0.01 0.13 0.28 -0.13 10 1 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.05 0.25 -0.19 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.03 0.00 -0.05 -0.02 0.00 0.01 0.00 0.00 0.00 13 6 0.18 0.05 0.24 0.27 -0.09 -0.18 0.00 -0.01 -0.01 14 6 -0.05 -0.03 -0.09 -0.07 0.00 0.06 0.00 0.00 0.00 15 1 -0.24 0.31 0.07 0.04 0.21 -0.04 0.00 -0.01 0.00 16 1 0.13 -0.12 0.19 -0.06 0.02 -0.15 -0.01 0.01 0.00 17 1 0.23 0.05 0.12 -0.25 0.34 0.00 -0.01 0.00 0.00 18 6 -0.06 0.00 -0.09 -0.10 0.04 0.07 0.00 0.00 0.00 19 1 0.06 0.08 0.23 0.15 0.28 -0.16 0.00 0.00 0.00 20 1 -0.15 -0.38 0.04 0.23 -0.12 -0.17 0.01 0.01 0.00 21 1 0.23 0.04 0.11 0.02 -0.38 0.04 0.00 0.00 0.00 22 6 -0.07 -0.02 -0.07 -0.07 0.04 0.03 0.00 0.00 0.00 23 1 0.24 0.11 -0.28 -0.07 -0.14 0.05 -0.01 -0.01 0.01 24 1 0.10 0.11 0.19 -0.18 -0.12 0.36 -0.01 -0.01 0.00 25 1 0.06 -0.09 0.23 0.07 -0.04 0.16 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1298.6708 1400.3385 1405.5358 Red. masses -- 2.7785 1.3301 1.3338 Frc consts -- 2.7609 1.5367 1.5525 IR Inten -- 12.6860 20.6570 23.9893 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.08 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 2 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.01 0.01 0.02 0.01 0.00 0.01 0.00 7 1 -0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 10 1 0.01 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 11 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.05 0.04 0.00 0.00 0.01 0.00 0.01 -0.01 13 6 0.04 0.34 -0.10 0.04 0.01 -0.04 0.01 -0.06 0.00 14 6 -0.04 -0.09 0.03 -0.05 0.03 0.01 -0.08 0.09 0.01 15 1 0.21 0.10 -0.16 0.14 -0.09 -0.12 0.18 -0.36 -0.16 16 1 0.31 -0.23 -0.15 0.16 -0.07 -0.05 0.38 -0.13 0.02 17 1 0.04 0.15 0.11 0.11 -0.11 0.08 0.19 -0.32 0.09 18 6 0.01 -0.06 0.03 -0.03 -0.04 0.01 0.04 0.11 0.00 19 1 -0.20 -0.26 -0.09 0.12 0.12 -0.05 -0.29 -0.24 -0.03 20 1 -0.05 -0.14 0.06 0.09 0.15 -0.10 -0.03 -0.41 0.11 21 1 -0.18 -0.23 -0.12 0.06 0.13 0.09 -0.06 -0.35 -0.14 22 6 0.00 -0.11 0.00 -0.08 -0.02 0.11 0.00 0.02 0.00 23 1 -0.12 0.25 0.08 0.45 0.10 -0.27 0.01 -0.09 -0.01 24 1 0.18 0.11 -0.02 0.13 0.23 -0.41 -0.04 -0.02 -0.01 25 1 -0.31 0.04 0.27 0.17 -0.11 -0.44 0.04 -0.01 0.02 40 41 42 A A A Frequencies -- 1426.4780 1470.6993 1473.5579 Red. masses -- 1.2393 1.1173 1.0484 Frc consts -- 1.4858 1.4239 1.3413 IR Inten -- 11.6512 0.7824 0.2466 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 0.00 0.03 0.09 0.03 0.01 0.01 0.01 2 8 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 -0.03 -0.02 0.06 -0.01 0.00 0.01 5 1 0.00 0.00 0.00 -0.04 0.36 0.06 -0.03 0.05 0.00 6 1 0.01 0.02 0.01 0.12 0.33 -0.02 0.02 0.04 -0.02 7 1 -0.02 0.01 0.00 -0.08 0.33 -0.19 -0.01 0.03 -0.02 8 1 0.00 0.00 0.00 0.21 -0.04 -0.38 0.02 -0.01 -0.07 9 1 0.00 0.00 -0.02 0.03 0.19 -0.36 0.00 0.02 -0.09 10 1 0.01 0.00 -0.01 0.24 0.20 -0.26 0.06 0.04 -0.06 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 -0.06 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 15 1 -0.19 0.28 0.17 0.03 0.04 -0.03 -0.27 -0.25 0.22 16 1 -0.32 0.12 -0.02 -0.02 0.01 -0.03 0.20 -0.08 0.13 17 1 -0.21 0.24 -0.12 0.03 -0.01 0.02 -0.26 -0.01 -0.19 18 6 0.04 0.08 0.01 0.01 0.00 0.00 -0.02 0.01 0.02 19 1 -0.25 -0.22 -0.06 0.04 0.03 0.04 -0.14 -0.10 -0.22 20 1 -0.07 -0.36 0.14 -0.07 0.03 0.05 0.30 -0.14 -0.21 21 1 -0.13 -0.28 -0.17 -0.04 -0.01 -0.03 0.17 0.10 0.15 22 6 -0.03 -0.01 0.06 0.00 0.01 -0.01 0.00 -0.03 -0.01 23 1 0.24 0.04 -0.14 -0.02 -0.10 0.01 -0.12 0.37 0.06 24 1 0.04 0.09 -0.23 0.01 0.02 -0.03 0.15 0.10 0.27 25 1 0.07 -0.04 -0.24 0.06 -0.03 0.08 0.01 -0.02 -0.22 43 44 45 A A A Frequencies -- 1488.8512 1490.9024 1493.1262 Red. masses -- 1.0483 1.0465 1.0444 Frc consts -- 1.3691 1.3706 1.3719 IR Inten -- 1.5289 0.6058 0.2695 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.13 -0.02 0.01 0.03 0.01 0.01 0.02 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 0.00 0.03 0.01 0.00 0.00 0.00 0.01 4 6 0.02 0.00 0.00 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 5 1 0.17 0.13 0.13 -0.28 -0.13 -0.19 -0.08 0.00 -0.04 6 1 -0.02 -0.02 0.06 0.06 0.13 -0.11 0.01 0.01 -0.08 7 1 0.11 0.13 -0.17 -0.20 -0.11 0.22 0.00 -0.05 0.04 8 1 -0.19 -0.03 -0.16 0.43 0.04 0.13 0.22 0.01 0.02 9 1 -0.01 -0.09 0.13 0.07 0.33 -0.12 0.05 0.20 -0.03 10 1 -0.09 0.20 -0.06 0.01 -0.23 0.12 -0.04 -0.06 0.05 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 14 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.01 0.01 0.02 15 1 0.08 -0.02 -0.07 0.07 -0.06 -0.06 -0.06 0.13 0.06 16 1 -0.09 0.02 0.17 -0.08 0.01 0.20 0.07 0.00 -0.29 17 1 0.12 0.16 0.10 0.11 0.18 0.10 -0.11 -0.23 -0.11 18 6 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.04 19 1 -0.15 -0.13 -0.04 -0.07 -0.05 -0.20 -0.08 -0.12 0.50 20 1 0.25 -0.04 -0.20 0.18 -0.12 -0.12 -0.01 0.26 -0.05 21 1 0.24 0.00 0.16 0.06 0.13 0.08 0.31 -0.35 0.11 22 6 0.03 0.01 0.02 0.01 0.01 0.00 0.01 -0.01 0.01 23 1 0.19 -0.03 -0.11 0.07 -0.13 -0.04 0.07 0.14 -0.04 24 1 -0.29 -0.29 -0.14 -0.12 -0.11 -0.12 -0.10 -0.12 0.03 25 1 -0.34 0.19 -0.01 -0.10 0.06 0.08 -0.19 0.10 -0.12 46 47 48 A A A Frequencies -- 1498.6421 1500.0125 1500.4997 Red. masses -- 1.0509 1.1123 1.0680 Frc consts -- 1.3906 1.4745 1.4167 IR Inten -- 10.5777 7.2178 4.9269 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.08 0.03 -0.03 -0.11 -0.02 -0.04 -0.12 -0.02 2 8 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.02 0.02 -0.02 -0.06 0.01 -0.01 -0.01 0.01 4 6 0.00 -0.03 -0.01 0.00 0.03 -0.06 0.00 0.00 -0.01 5 1 0.03 0.23 0.08 0.11 0.40 0.16 -0.03 0.15 0.02 6 1 -0.08 -0.26 -0.31 0.05 0.11 -0.06 0.00 -0.02 -0.13 7 1 0.41 -0.14 -0.15 0.14 0.26 -0.30 0.11 0.00 -0.07 8 1 0.25 -0.01 -0.11 0.09 0.08 0.48 0.03 0.01 0.09 9 1 0.10 0.36 0.15 -0.01 -0.06 0.00 0.00 0.00 -0.04 10 1 -0.25 0.11 0.07 0.03 -0.44 0.21 0.03 -0.09 0.03 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 13 6 0.02 -0.01 -0.01 0.00 0.02 0.00 -0.03 -0.04 0.02 14 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.02 15 1 -0.01 -0.13 0.00 -0.09 -0.06 0.08 0.31 0.34 -0.25 16 1 0.01 -0.02 0.18 0.08 -0.03 0.00 -0.26 0.12 -0.25 17 1 0.01 0.12 0.03 -0.10 -0.02 -0.07 0.30 -0.09 0.20 18 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 19 1 0.10 0.10 -0.02 0.00 0.00 -0.02 -0.09 -0.07 -0.12 20 1 -0.16 -0.01 0.13 0.02 0.00 -0.02 0.14 -0.11 -0.09 21 1 -0.19 0.02 -0.12 0.01 0.02 0.01 0.07 0.06 0.06 22 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 23 1 0.03 0.15 -0.02 0.02 -0.13 -0.01 -0.15 0.30 0.08 24 1 -0.01 -0.03 0.07 -0.01 0.00 -0.09 0.15 0.10 0.26 25 1 -0.08 0.04 -0.13 0.03 -0.02 0.10 0.06 -0.03 -0.19 49 50 51 A A A Frequencies -- 1504.8152 1506.1084 1517.2619 Red. masses -- 1.0653 1.0621 1.0634 Frc consts -- 1.4213 1.4195 1.4423 IR Inten -- 4.3842 12.0253 6.6310 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.03 0.02 -0.02 -0.06 -0.01 0.13 0.40 0.09 2 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 3 6 0.02 -0.03 0.01 -0.02 0.02 -0.04 -0.01 0.03 0.01 4 6 0.01 0.02 -0.01 -0.03 0.00 0.02 -0.01 0.02 0.03 5 1 -0.25 0.09 -0.11 0.46 -0.26 0.18 0.03 0.04 0.02 6 1 0.11 0.24 -0.12 -0.11 -0.14 0.51 -0.10 -0.31 -0.18 7 1 -0.17 0.05 0.07 -0.06 0.13 -0.07 0.29 -0.23 -0.01 8 1 -0.19 0.01 0.13 0.27 0.03 0.07 -0.07 0.01 0.10 9 1 -0.06 -0.26 -0.05 0.01 0.15 -0.23 -0.07 -0.21 -0.35 10 1 0.13 -0.10 -0.02 0.15 -0.17 0.01 0.37 -0.13 -0.14 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 13 6 0.02 -0.03 -0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.01 14 6 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.01 15 1 0.05 -0.16 -0.05 0.04 -0.06 -0.04 0.03 -0.07 -0.03 16 1 -0.04 0.00 0.28 -0.03 0.01 0.12 -0.06 0.01 0.16 17 1 0.08 0.21 0.09 0.06 0.10 0.06 0.05 0.14 0.05 18 6 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 19 1 0.11 0.08 0.16 0.05 0.04 0.04 -0.08 -0.08 0.13 20 1 -0.21 0.10 0.15 -0.09 0.03 0.07 0.07 0.05 -0.07 21 1 -0.12 -0.11 -0.11 -0.07 -0.03 -0.05 0.16 -0.10 0.07 22 6 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 23 1 0.04 0.34 -0.03 0.00 0.19 0.00 -0.01 -0.11 0.01 24 1 -0.08 -0.12 0.18 -0.02 -0.04 0.12 0.02 0.04 -0.07 25 1 -0.23 0.12 -0.26 -0.10 0.05 -0.13 0.08 -0.04 0.07 52 53 54 A A A Frequencies -- 1521.6510 1531.6862 3001.2048 Red. masses -- 1.0823 1.0734 1.0348 Frc consts -- 1.4765 1.4837 5.4915 IR Inten -- 34.7295 6.7397 38.1813 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.65 0.14 0.15 0.44 0.10 0.00 0.00 0.00 2 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 4 6 0.02 0.00 -0.04 0.00 0.01 0.00 -0.01 0.01 0.03 5 1 0.09 -0.01 0.05 0.02 0.00 0.01 0.09 0.03 -0.17 6 1 0.05 0.16 0.19 0.00 -0.02 0.02 -0.44 0.14 -0.04 7 1 -0.15 0.20 -0.06 0.01 0.00 -0.01 0.24 0.24 0.36 8 1 -0.01 0.01 0.03 -0.03 0.01 0.05 -0.02 0.21 -0.02 9 1 0.03 0.08 0.31 -0.02 -0.07 -0.06 0.44 -0.11 0.01 10 1 -0.28 0.03 0.14 0.09 -0.06 -0.02 -0.24 -0.22 -0.37 11 8 0.02 -0.03 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 12 8 -0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 0.00 0.02 -0.01 0.04 0.00 0.00 0.00 14 6 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 15 1 0.07 -0.02 -0.05 -0.05 0.18 0.05 0.00 0.00 0.00 16 1 -0.08 0.02 0.10 0.08 0.00 -0.34 0.00 0.00 0.00 17 1 0.07 0.11 0.07 -0.08 -0.29 -0.09 0.00 0.00 0.00 18 6 0.00 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 19 1 -0.07 -0.07 0.09 0.07 0.09 -0.29 0.00 0.00 0.00 20 1 0.06 0.03 -0.05 -0.01 -0.18 0.05 0.00 0.00 0.00 21 1 0.12 -0.08 0.05 -0.19 0.23 -0.07 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 23 1 -0.07 0.02 0.04 0.14 0.09 -0.09 0.00 0.00 0.00 24 1 0.11 0.11 0.04 -0.22 -0.23 -0.01 -0.01 0.01 0.00 25 1 0.13 -0.07 -0.02 -0.30 0.16 -0.06 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.2611 3050.7857 3053.1232 Red. masses -- 1.0362 1.0355 1.0351 Frc consts -- 5.5251 5.6781 5.6851 IR Inten -- 58.9306 27.7305 20.7387 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.09 -0.03 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.44 -0.14 0.04 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.24 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.21 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.44 -0.11 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 10 1 -0.24 -0.22 -0.37 -0.02 -0.02 -0.03 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 15 1 0.00 0.00 0.00 -0.12 -0.01 -0.16 0.25 0.01 0.33 16 1 0.00 0.00 0.00 0.06 0.12 0.01 -0.12 -0.26 -0.02 17 1 0.00 0.00 0.00 -0.09 -0.03 0.15 0.19 0.07 -0.30 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.00 19 1 0.00 0.00 0.00 0.14 -0.13 -0.01 0.35 -0.33 -0.03 20 1 0.00 0.00 0.00 -0.10 -0.01 -0.14 -0.26 -0.03 -0.35 21 1 0.00 0.00 0.00 -0.09 -0.02 0.14 -0.23 -0.06 0.36 22 6 0.00 0.00 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.31 0.02 0.42 -0.02 0.00 -0.03 24 1 0.00 0.00 0.00 -0.40 0.41 0.03 0.02 -0.02 0.00 25 1 0.00 0.00 0.00 -0.19 -0.41 -0.03 0.01 0.03 0.00 58 59 60 A A A Frequencies -- 3058.1191 3058.4826 3064.4561 Red. masses -- 1.0432 1.0960 1.1053 Frc consts -- 5.7481 6.0403 6.1158 IR Inten -- 45.8330 76.6023 1.6905 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 -0.01 -0.05 -0.01 -0.03 -0.06 -0.01 -0.04 4 6 -0.02 0.00 -0.01 -0.06 -0.01 -0.03 0.05 0.01 0.03 5 1 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.03 -0.01 0.01 6 1 0.17 -0.06 0.01 0.40 -0.14 0.02 0.52 -0.17 0.03 7 1 0.08 0.09 0.13 0.18 0.20 0.30 0.24 0.26 0.39 8 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 9 1 0.14 -0.04 0.00 0.51 -0.14 -0.01 -0.45 0.13 0.00 10 1 0.06 0.07 0.11 0.23 0.23 0.38 -0.20 -0.21 -0.33 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.27 0.01 0.36 -0.10 -0.01 -0.14 -0.01 0.00 -0.02 16 1 -0.13 -0.28 -0.02 0.05 0.11 0.01 0.01 0.01 0.00 17 1 0.21 0.07 -0.33 -0.08 -0.03 0.12 -0.01 0.00 0.02 18 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.23 0.22 0.02 0.09 -0.08 -0.01 0.01 -0.01 0.00 20 1 0.17 0.02 0.22 -0.06 -0.01 -0.08 -0.01 0.00 -0.01 21 1 0.15 0.04 -0.24 -0.06 -0.02 0.09 -0.01 0.00 0.01 22 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.14 0.01 0.19 -0.03 0.00 -0.04 -0.03 0.00 -0.04 24 1 -0.19 0.19 0.02 0.05 -0.05 0.00 0.03 -0.03 0.00 25 1 -0.09 -0.19 -0.01 0.03 0.05 0.00 0.02 0.04 0.00 61 62 63 A A A Frequencies -- 3124.5004 3128.7435 3132.7820 Red. masses -- 1.1022 1.1021 1.1022 Frc consts -- 6.3398 6.3561 6.3734 IR Inten -- 10.1722 11.5674 41.7411 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.03 0.01 0.00 0.08 0.00 0.00 0.02 15 1 0.15 0.01 0.19 -0.39 -0.02 -0.49 -0.08 0.00 -0.10 16 1 0.03 0.06 0.00 -0.06 -0.14 0.01 0.01 0.01 0.01 17 1 -0.13 -0.04 0.19 0.33 0.11 -0.49 0.07 0.02 -0.11 18 6 -0.02 0.01 0.00 -0.03 0.01 -0.02 0.08 -0.03 -0.01 19 1 0.16 -0.15 -0.02 0.16 -0.15 -0.02 -0.51 0.49 0.05 20 1 0.09 0.02 0.12 0.19 0.03 0.25 -0.21 -0.04 -0.30 21 1 0.05 0.02 -0.08 -0.04 -0.01 0.06 -0.22 -0.08 0.37 22 6 0.06 -0.03 0.04 0.01 -0.02 0.01 0.02 -0.01 0.02 23 1 -0.37 -0.03 -0.54 -0.08 -0.01 -0.12 -0.15 -0.01 -0.21 24 1 -0.42 0.43 0.05 -0.13 0.13 0.01 -0.17 0.17 0.02 25 1 0.03 0.02 0.01 0.04 0.07 0.01 0.01 0.01 0.00 64 65 66 A A A Frequencies -- 3137.6465 3139.9751 3144.0567 Red. masses -- 1.1020 1.1021 1.0991 Frc consts -- 6.3923 6.4022 6.4014 IR Inten -- 11.2637 29.9519 17.6648 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.09 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.03 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.04 0.00 0.00 0.01 0.00 -0.08 0.95 -0.09 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.20 0.04 -0.01 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.10 0.07 0.14 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 15 1 0.03 0.00 0.04 -0.11 0.00 -0.14 0.00 0.00 0.00 16 1 0.05 0.11 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 17 1 0.01 0.00 -0.02 0.10 0.03 -0.16 0.00 0.00 0.01 18 6 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.03 -0.03 0.01 -0.01 0.01 0.00 20 1 0.19 0.03 0.24 -0.36 -0.05 -0.45 0.00 0.00 -0.01 21 1 -0.17 -0.05 0.26 0.34 0.10 -0.52 0.00 0.00 0.00 22 6 0.02 0.08 0.02 0.02 0.03 0.02 0.00 0.00 0.00 23 1 -0.17 0.01 -0.24 -0.14 0.00 -0.20 0.00 0.00 0.00 24 1 0.24 -0.22 -0.02 0.06 -0.05 0.00 -0.02 0.02 0.00 25 1 -0.34 -0.69 -0.03 -0.16 -0.33 -0.01 0.02 0.03 0.00 67 68 69 A A A Frequencies -- 3149.9356 3159.6055 3613.0046 Red. masses -- 1.1016 1.0987 1.0685 Frc consts -- 6.4397 6.4623 8.2180 IR Inten -- 18.4116 9.6419 569.4577 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.93 -0.20 -0.31 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.05 0.00 -0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.46 -0.14 0.83 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.19 0.06 -0.03 0.01 -0.01 0.00 7 1 0.00 0.00 0.00 0.09 0.08 0.12 0.00 -0.01 -0.01 8 1 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.12 -0.01 0.18 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.35 0.79 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.22 0.06 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.04 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.05 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 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 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 136.10994 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 745.422732285.311852322.39534 X 0.99999 -0.00517 -0.00020 Y 0.00476 0.93452 -0.35588 Z 0.00202 0.35588 0.93453 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11619 0.03790 0.03730 Rotational constants (GHZ): 2.42110 0.78971 0.77710 Zero-point vibrational energy 584469.1 (Joules/Mol) 139.69146 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.44 65.58 96.60 136.55 147.54 (Kelvin) 203.10 267.89 305.69 339.81 368.65 387.18 394.68 407.39 508.65 532.16 600.54 620.21 687.47 787.75 1032.48 1101.42 1291.97 1334.84 1349.87 1383.87 1395.87 1476.94 1507.82 1527.36 1635.93 1689.32 1737.56 1756.92 1788.95 1832.48 1850.14 1868.50 2014.77 2022.25 2052.38 2116.01 2120.12 2142.12 2145.07 2148.27 2156.21 2158.18 2158.88 2165.09 2166.95 2183.00 2189.31 2203.75 4318.06 4328.21 4389.39 4392.76 4399.95 4400.47 4409.06 4495.45 4501.56 4507.37 4514.37 4517.72 4523.59 4532.05 4545.96 5198.30 Zero-point correction= 0.222613 (Hartree/Particle) Thermal correction to Energy= 0.235976 Thermal correction to Enthalpy= 0.236921 Thermal correction to Gibbs Free Energy= 0.182586 Sum of electronic and zero-point Energies= -463.660198 Sum of electronic and thermal Energies= -463.646834 Sum of electronic and thermal Enthalpies= -463.645890 Sum of electronic and thermal Free Energies= -463.700225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.077 45.996 114.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.637 Rotational 0.889 2.981 29.760 Vibrational 146.300 40.034 43.961 Vibration 1 0.594 1.982 5.369 Vibration 2 0.595 1.979 5.001 Vibration 3 0.598 1.970 4.235 Vibration 4 0.603 1.953 3.556 Vibration 5 0.605 1.947 3.405 Vibration 6 0.615 1.912 2.788 Vibration 7 0.632 1.859 2.265 Vibration 8 0.644 1.822 2.022 Vibration 9 0.655 1.785 1.831 Vibration 10 0.666 1.752 1.687 Vibration 11 0.673 1.730 1.602 Vibration 12 0.677 1.721 1.569 Vibration 13 0.682 1.705 1.515 Vibration 14 0.730 1.568 1.150 Vibration 15 0.742 1.534 1.080 Vibration 16 0.780 1.432 0.901 Vibration 17 0.792 1.403 0.855 Vibration 18 0.834 1.299 0.716 Vibration 19 0.903 1.145 0.549 Q Log10(Q) Ln(Q) Total Bot 0.103910D-83 -83.983344 -193.378795 Total V=0 0.257683D+19 18.411085 42.393090 Vib (Bot) 0.233818D-97 -97.631122 -224.803967 Vib (Bot) 1 0.546890D+01 0.737900 1.699077 Vib (Bot) 2 0.453742D+01 0.656809 1.512359 Vib (Bot) 3 0.307296D+01 0.487557 1.122642 Vib (Bot) 4 0.216453D+01 0.335363 0.772203 Vib (Bot) 5 0.200034D+01 0.301103 0.693316 Vib (Bot) 6 0.143999D+01 0.158361 0.364640 Vib (Bot) 7 0.107640D+01 0.031975 0.073625 Vib (Bot) 8 0.933888D+00 -0.029705 -0.068399 Vib (Bot) 9 0.831651D+00 -0.080059 -0.184343 Vib (Bot) 10 0.759449D+00 -0.119502 -0.275163 Vib (Bot) 11 0.718488D+00 -0.143580 -0.330606 Vib (Bot) 12 0.702959D+00 -0.153070 -0.352457 Vib (Bot) 13 0.677883D+00 -0.168845 -0.388780 Vib (Bot) 14 0.520674D+00 -0.283434 -0.652632 Vib (Bot) 15 0.492273D+00 -0.307794 -0.708723 Vib (Bot) 16 0.421516D+00 -0.375185 -0.863896 Vib (Bot) 17 0.403864D+00 -0.393764 -0.906676 Vib (Bot) 18 0.350674D+00 -0.455096 -1.047897 Vib (Bot) 19 0.287310D+00 -0.541650 -1.247195 Vib (V=0) 0.579838D+05 4.763307 10.967919 Vib (V=0) 1 0.599171D+01 0.777551 1.790377 Vib (V=0) 2 0.506489D+01 0.704570 1.622332 Vib (V=0) 3 0.361337D+01 0.557913 1.284642 Vib (V=0) 4 0.272153D+01 0.434813 1.001193 Vib (V=0) 5 0.256188D+01 0.408559 0.940741 Vib (V=0) 6 0.202433D+01 0.306282 0.705239 Vib (V=0) 7 0.168686D+01 0.227080 0.522870 Vib (V=0) 8 0.155931D+01 0.192934 0.444246 Vib (V=0) 9 0.147038D+01 0.167430 0.385523 Vib (V=0) 10 0.140926D+01 0.148993 0.343068 Vib (V=0) 11 0.137534D+01 0.138411 0.318703 Vib (V=0) 12 0.136264D+01 0.134382 0.309425 Vib (V=0) 13 0.134233D+01 0.127860 0.294410 Vib (V=0) 14 0.122187D+01 0.087026 0.200385 Vib (V=0) 15 0.120166D+01 0.079783 0.183707 Vib (V=0) 16 0.115397D+01 0.062194 0.143208 Vib (V=0) 17 0.114273D+01 0.057945 0.133423 Vib (V=0) 18 0.111071D+01 0.045603 0.105004 Vib (V=0) 19 0.107667D+01 0.032082 0.073872 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.624151D+08 7.795290 17.949319 Rotational 0.712014D+06 5.852489 13.475853 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000614 0.000001824 -0.000001221 2 8 -0.000000235 0.000001631 0.000000018 3 6 0.000000239 0.000001978 0.000001859 4 6 -0.000000129 0.000000227 -0.000000336 5 1 0.000000120 0.000003025 0.000001984 6 1 0.000000356 0.000002468 0.000002525 7 1 0.000000603 0.000000737 0.000002494 8 1 -0.000000514 0.000000051 -0.000001780 9 1 -0.000000020 0.000000600 0.000000239 10 1 0.000000218 -0.000001073 0.000000211 11 8 -0.000000749 0.000001888 -0.000001654 12 8 -0.000000233 0.000001388 -0.000000104 13 6 -0.000000019 -0.000000477 -0.000000312 14 6 -0.000000447 -0.000000694 -0.000001930 15 1 -0.000000272 -0.000002086 -0.000002030 16 1 -0.000000835 -0.000000435 -0.000003153 17 1 -0.000000555 0.000000276 -0.000001806 18 6 0.000000511 -0.000000733 0.000001418 19 1 0.000000811 -0.000000531 0.000002572 20 1 0.000000718 -0.000002119 0.000001428 21 1 0.000000403 0.000000251 0.000001544 22 6 0.000000133 -0.000001800 -0.000000465 23 1 0.000000319 -0.000003218 -0.000000541 24 1 0.000000437 -0.000001620 0.000000702 25 1 -0.000000246 -0.000001556 -0.000001661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003218 RMS 0.000001331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000010 RMS 0.000000002 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 --- 0.00138 0.00152 0.00284 0.00291 0.00320 Eigenvalues --- 0.00332 0.00609 0.01353 0.01464 0.01749 Eigenvalues --- 0.02474 0.04010 0.04094 0.04391 0.04430 Eigenvalues --- 0.04456 0.04578 0.04618 0.04637 0.06276 Eigenvalues --- 0.06357 0.06359 0.06463 0.06560 0.06763 Eigenvalues --- 0.08784 0.12065 0.12146 0.12477 0.12674 Eigenvalues --- 0.12902 0.12965 0.13945 0.13983 0.14520 Eigenvalues --- 0.14974 0.15118 0.15508 0.18072 0.18157 Eigenvalues --- 0.18488 0.18622 0.19155 0.19997 0.24890 Eigenvalues --- 0.26486 0.28152 0.29080 0.31438 0.32481 Eigenvalues --- 0.32495 0.32704 0.32836 0.33894 0.34032 Eigenvalues --- 0.34085 0.34152 0.34287 0.34328 0.34670 Eigenvalues --- 0.34732 0.34776 0.35005 0.35026 0.35535 Eigenvalues --- 0.39607 0.40405 0.47824 0.50263 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42883 0.00000 0.00000 0.00000 0.00000 3.42883 R2 1.84065 0.00000 0.00000 0.00000 0.00000 1.84065 R3 2.66350 0.00000 0.00000 0.00000 0.00000 2.66350 R4 2.65719 0.00000 0.00000 0.00000 0.00000 2.65719 R5 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R6 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R7 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R8 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 2.07024 0.00000 0.00000 0.00000 0.00000 2.07024 R11 2.69018 0.00000 0.00000 0.00000 0.00000 2.69018 R12 2.71174 0.00000 0.00000 0.00000 0.00000 2.71174 R13 2.87902 0.00000 0.00000 0.00000 0.00000 2.87902 R14 2.87755 0.00000 0.00000 0.00000 0.00000 2.87755 R15 2.88141 0.00000 0.00000 0.00000 0.00000 2.88141 R16 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R17 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 R18 2.05923 0.00000 0.00000 0.00000 0.00000 2.05923 R19 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R20 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R21 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R22 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R23 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R24 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 A1 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A2 2.14964 0.00000 0.00000 0.00000 0.00000 2.14964 A3 1.97365 0.00000 0.00000 0.00000 0.00000 1.97365 A4 1.87381 0.00000 0.00000 0.00000 0.00000 1.87381 A5 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A6 1.93649 0.00000 0.00000 0.00000 0.00000 1.93649 A7 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A8 1.89947 0.00000 0.00000 0.00000 0.00000 1.89947 A9 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A10 1.87714 0.00000 0.00000 0.00000 0.00000 1.87714 A11 1.93542 0.00000 0.00000 0.00000 0.00000 1.93542 A12 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A13 1.90580 0.00000 0.00000 0.00000 0.00000 1.90580 A14 1.90510 0.00000 0.00000 0.00000 0.00000 1.90510 A15 1.90014 0.00000 0.00000 0.00000 0.00000 1.90014 A16 1.75869 0.00000 0.00000 0.00000 0.00000 1.75869 A17 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A18 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A19 1.78718 0.00000 0.00000 0.00000 0.00000 1.78718 A20 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A21 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A22 1.94323 0.00000 0.00000 0.00000 0.00000 1.94323 A23 1.93456 0.00000 0.00000 0.00000 0.00000 1.93456 A24 1.92326 0.00000 0.00000 0.00000 0.00000 1.92326 A25 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A26 1.92291 0.00000 0.00000 0.00000 0.00000 1.92291 A27 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A28 1.89664 0.00000 0.00000 0.00000 0.00000 1.89664 A29 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A30 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A31 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A32 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A33 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A34 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A35 1.89573 0.00000 0.00000 0.00000 0.00000 1.89573 A36 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A37 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A38 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A39 1.89141 0.00000 0.00000 0.00000 0.00000 1.89141 A40 1.88870 0.00000 0.00000 0.00000 0.00000 1.88870 A41 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A42 2.94903 0.00000 0.00000 0.00000 0.00000 2.94903 A43 3.20407 0.00000 0.00000 0.00000 0.00000 3.20407 D1 0.47240 0.00000 0.00000 0.00000 0.00000 0.47241 D2 -1.88214 0.00000 0.00000 0.00000 0.00000 -1.88214 D3 0.60803 0.00000 0.00000 0.00000 0.00000 0.60803 D4 2.70120 0.00000 0.00000 0.00000 0.00000 2.70120 D5 -1.46554 0.00000 0.00000 0.00000 0.00000 -1.46554 D6 3.09260 0.00000 0.00000 0.00000 0.00000 3.09260 D7 -1.09742 0.00000 0.00000 0.00000 0.00000 -1.09742 D8 1.01903 0.00000 0.00000 0.00000 0.00000 1.01903 D9 -0.74126 0.00000 0.00000 0.00000 0.00000 -0.74126 D10 -2.82395 0.00000 0.00000 0.00000 0.00000 -2.82395 D11 1.34307 0.00000 0.00000 0.00000 0.00000 1.34307 D12 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D13 1.07123 0.00000 0.00000 0.00000 0.00000 1.07123 D14 -1.04493 0.00000 0.00000 0.00000 0.00000 -1.04493 D15 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 D16 1.04692 0.00000 0.00000 0.00000 0.00000 1.04692 D17 3.11200 0.00000 0.00000 0.00000 0.00000 3.11200 D18 -1.10952 0.00000 0.00000 0.00000 0.00000 -1.10952 D19 3.06938 0.00000 0.00000 0.00000 0.00000 3.06938 D20 -1.11731 0.00000 0.00000 0.00000 0.00000 -1.11731 D21 0.97670 0.00000 0.00000 0.00000 0.00000 0.97670 D22 1.10008 0.00000 0.00000 0.00000 0.00000 1.10008 D23 -3.08662 0.00000 0.00000 0.00000 0.00000 -3.08662 D24 -0.99261 0.00000 0.00000 0.00000 0.00000 -0.99261 D25 -1.06547 0.00000 0.00000 0.00000 0.00000 -1.06547 D26 1.03102 0.00000 0.00000 0.00000 0.00000 1.03102 D27 3.12503 0.00000 0.00000 0.00000 0.00000 3.12503 D28 1.05470 0.00000 0.00000 0.00000 0.00000 1.05470 D29 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D30 -1.04530 0.00000 0.00000 0.00000 0.00000 -1.04530 D31 3.10950 0.00000 0.00000 0.00000 0.00000 3.10950 D32 -1.08171 0.00000 0.00000 0.00000 0.00000 -1.08171 D33 1.00950 0.00000 0.00000 0.00000 0.00000 1.00950 D34 -1.00322 0.00000 0.00000 0.00000 0.00000 -1.00322 D35 1.08876 0.00000 0.00000 0.00000 0.00000 1.08876 D36 -3.10322 0.00000 0.00000 0.00000 0.00000 -3.10322 D37 -3.08217 0.00000 0.00000 0.00000 0.00000 -3.08217 D38 -0.99348 0.00000 0.00000 0.00000 0.00000 -0.99348 D39 1.11094 0.00000 0.00000 0.00000 0.00000 1.11094 D40 1.05526 0.00000 0.00000 0.00000 0.00000 1.05526 D41 -3.13923 0.00000 0.00000 0.00000 0.00000 -3.13923 D42 -1.03481 0.00000 0.00000 0.00000 0.00000 -1.03481 D43 -1.11295 0.00000 0.00000 0.00000 0.00000 -1.11295 D44 0.97575 0.00000 0.00000 0.00000 0.00000 0.97575 D45 3.08017 0.00000 0.00000 0.00000 0.00000 3.08017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-4.446400D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8145 -DE/DX = 0.0 ! ! R2 R(1,11) 0.974 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4095 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4061 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0865 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0949 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0953 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,9) 1.095 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(11,12) 1.4236 -DE/DX = 0.0 ! ! R12 R(12,13) 1.435 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5235 -DE/DX = 0.0 ! ! R14 R(13,18) 1.5227 -DE/DX = 0.0 ! ! R15 R(13,22) 1.5248 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0906 -DE/DX = 0.0 ! ! R17 R(14,16) 1.088 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0897 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0901 -DE/DX = 0.0 ! ! R20 R(18,20) 1.0897 -DE/DX = 0.0 ! ! R21 R(18,21) 1.0894 -DE/DX = 0.0 ! ! R22 R(22,23) 1.0902 -DE/DX = 0.0 ! ! R23 R(22,24) 1.0909 -DE/DX = 0.0 ! ! R24 R(22,25) 1.089 -DE/DX = 0.0 ! ! A1 A(1,2,3) 110.31 -DE/DX = 0.0 ! ! A2 A(1,2,4) 123.1654 -DE/DX = 0.0 ! ! A3 A(3,2,4) 113.082 -DE/DX = 0.0 ! ! A4 A(2,3,5) 107.3613 -DE/DX = 0.0 ! ! A5 A(2,3,6) 110.7254 -DE/DX = 0.0 ! ! A6 A(2,3,7) 110.9529 -DE/DX = 0.0 ! ! A7 A(5,3,6) 109.8639 -DE/DX = 0.0 ! ! A8 A(5,3,7) 108.8319 -DE/DX = 0.0 ! ! A9 A(6,3,7) 109.0711 -DE/DX = 0.0 ! ! A10 A(2,4,8) 107.5524 -DE/DX = 0.0 ! ! A11 A(2,4,9) 110.8916 -DE/DX = 0.0 ! ! A12 A(2,4,10) 111.1383 -DE/DX = 0.0 ! ! A13 A(8,4,9) 109.1946 -DE/DX = 0.0 ! ! A14 A(8,4,10) 109.1544 -DE/DX = 0.0 ! ! A15 A(9,4,10) 108.87 -DE/DX = 0.0 ! ! A16 A(1,11,12) 100.7657 -DE/DX = 0.0 ! ! A17 A(11,12,13) 110.0985 -DE/DX = 0.0 ! ! A18 A(12,13,14) 110.282 -DE/DX = 0.0 ! ! A19 A(12,13,18) 102.3978 -DE/DX = 0.0 ! ! A20 A(12,13,22) 110.5401 -DE/DX = 0.0 ! ! A21 A(14,13,18) 111.1117 -DE/DX = 0.0 ! ! A22 A(14,13,22) 111.3389 -DE/DX = 0.0 ! ! A23 A(18,13,22) 110.8423 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.1948 -DE/DX = 0.0 ! ! A25 A(13,14,16) 110.5619 -DE/DX = 0.0 ! ! A26 A(13,14,17) 110.1746 -DE/DX = 0.0 ! ! A27 A(15,14,16) 108.6458 -DE/DX = 0.0 ! ! A28 A(15,14,17) 108.6693 -DE/DX = 0.0 ! ! A29 A(16,14,17) 108.5422 -DE/DX = 0.0 ! ! A30 A(13,18,19) 110.6766 -DE/DX = 0.0 ! ! A31 A(13,18,20) 109.8548 -DE/DX = 0.0 ! ! A32 A(13,18,21) 110.4857 -DE/DX = 0.0 ! ! A33 A(19,18,20) 108.5554 -DE/DX = 0.0 ! ! A34 A(19,18,21) 108.5952 -DE/DX = 0.0 ! ! A35 A(20,18,21) 108.6171 -DE/DX = 0.0 ! ! A36 A(13,22,23) 110.2795 -DE/DX = 0.0 ! ! A37 A(13,22,24) 110.3153 -DE/DX = 0.0 ! ! A38 A(13,22,25) 110.7401 -DE/DX = 0.0 ! ! A39 A(23,22,24) 108.3696 -DE/DX = 0.0 ! ! A40 A(23,22,25) 108.2148 -DE/DX = 0.0 ! ! A41 A(24,22,25) 108.854 -DE/DX = 0.0 ! ! A42 L(2,1,11,19,-1) 168.9667 -DE/DX = 0.0 ! ! A43 L(2,1,11,19,-2) 183.5796 -DE/DX = 0.0 ! ! D1 D(3,2,11,12) 27.0668 -DE/DX = 0.0 ! ! D2 D(4,2,11,12) -107.8389 -DE/DX = 0.0 ! ! D3 D(1,2,3,5) 34.8377 -DE/DX = 0.0 ! ! D4 D(1,2,3,6) 154.7672 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) -83.9695 -DE/DX = 0.0 ! ! D6 D(4,2,3,5) 177.193 -DE/DX = 0.0 ! ! D7 D(4,2,3,6) -62.8775 -DE/DX = 0.0 ! ! D8 D(4,2,3,7) 58.3859 -DE/DX = 0.0 ! ! D9 D(1,2,4,8) -42.4711 -DE/DX = 0.0 ! ! D10 D(1,2,4,9) -161.8005 -DE/DX = 0.0 ! ! D11 D(1,2,4,10) 76.9523 -DE/DX = 0.0 ! ! D12 D(3,2,4,8) -179.2937 -DE/DX = 0.0 ! ! D13 D(3,2,4,9) 61.377 -DE/DX = 0.0 ! ! D14 D(3,2,4,10) -59.8703 -DE/DX = 0.0 ! ! D15 D(1,11,12,13) 103.4947 -DE/DX = 0.0 ! ! D16 D(11,12,13,14) 59.9842 -DE/DX = 0.0 ! ! D17 D(11,12,13,18) 178.3046 -DE/DX = 0.0 ! ! D18 D(11,12,13,22) -63.571 -DE/DX = 0.0 ! ! D19 D(12,13,14,15) 175.8626 -DE/DX = 0.0 ! ! D20 D(12,13,14,16) -64.0172 -DE/DX = 0.0 ! ! D21 D(12,13,14,17) 55.9608 -DE/DX = 0.0 ! ! D22 D(18,13,14,15) 63.0298 -DE/DX = 0.0 ! ! D23 D(18,13,14,16) -176.8501 -DE/DX = 0.0 ! ! D24 D(18,13,14,17) -56.8721 -DE/DX = 0.0 ! ! D25 D(22,13,14,15) -61.0471 -DE/DX = 0.0 ! ! D26 D(22,13,14,16) 59.0731 -DE/DX = 0.0 ! ! D27 D(22,13,14,17) 179.0511 -DE/DX = 0.0 ! ! D28 D(12,13,18,19) 60.4296 -DE/DX = 0.0 ! ! D29 D(12,13,18,20) -179.7088 -DE/DX = 0.0 ! ! D30 D(12,13,18,21) -59.8912 -DE/DX = 0.0 ! ! D31 D(14,13,18,19) 178.1611 -DE/DX = 0.0 ! ! D32 D(14,13,18,20) -61.9773 -DE/DX = 0.0 ! ! D33 D(14,13,18,21) 57.8403 -DE/DX = 0.0 ! ! D34 D(22,13,18,19) -57.4804 -DE/DX = 0.0 ! ! D35 D(22,13,18,20) 62.3812 -DE/DX = 0.0 ! ! D36 D(22,13,18,21) -177.8012 -DE/DX = 0.0 ! ! D37 D(12,13,22,23) -176.5955 -DE/DX = 0.0 ! ! D38 D(12,13,22,24) -56.9222 -DE/DX = 0.0 ! ! D39 D(12,13,22,25) 63.6524 -DE/DX = 0.0 ! ! D40 D(14,13,22,23) 60.462 -DE/DX = 0.0 ! ! D41 D(14,13,22,24) -179.8647 -DE/DX = 0.0 ! ! D42 D(14,13,22,25) -59.2901 -DE/DX = 0.0 ! ! D43 D(18,13,22,23) -63.7671 -DE/DX = 0.0 ! ! D44 D(18,13,22,24) 55.9062 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 895 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 12:40:52 2015.