Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/1996395/Gau-21479.inp" -scrdir="/scratch/1996395/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 21484. 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 5-Nov-2015 ****************************************** %mem=8gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=dma-dme-conf1-default-avtz.chk --------------------------------------------------------------- # opt=(calcall,verytight) 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=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=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=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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 6 -2.34557 1.3072 -0.26145 1 -1.98242 1.71642 -1.20138 1 -3.29956 1.78017 -0.00618 1 -1.61699 1.51659 0.5287 8 -2.50664 -0.08093 -0.43868 6 -2.95388 -0.72357 0.73642 1 -3.05066 -1.7824 0.51014 1 -2.23113 -0.59504 1.54788 1 -3.92585 -0.32779 1.04757 1 -0.90728 -0.89865 -0.77125 8 -0.03779 -1.32455 -0.66262 8 0.45595 -0.59826 0.46191 6 1.64117 0.11945 0.08773 6 2.04085 0.7937 1.39319 1 2.94836 1.37802 1.24371 1 1.25227 1.4625 1.73876 1 2.23003 0.04956 2.16607 6 1.32851 1.15377 -0.98716 1 0.96214 0.66845 -1.89012 1 0.57473 1.85755 -0.6333 1 2.22803 1.71497 -1.24114 6 2.71714 -0.85455 -0.37718 1 2.90679 -1.6016 0.39319 1 2.40471 -1.36519 -1.2858 1 3.64543 -0.31972 -0.58096 Add virtual bond connecting atoms H10 and O5 Dist= 3.45D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4086 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.412 calculate D2E/DX2 analytically ! ! R6 R(5,10) 1.8268 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0871 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0942 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0946 calculate D2E/DX2 analytically ! ! R10 R(10,11) 0.9743 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.4268 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.4352 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.5227 calculate D2E/DX2 analytically ! ! R14 R(13,18) 1.5241 calculate D2E/DX2 analytically ! ! R15 R(13,22) 1.524 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0894 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.0903 calculate D2E/DX2 analytically ! ! R21 R(18,21) 1.0902 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.0897 calculate D2E/DX2 analytically ! ! R23 R(22,24) 1.0881 calculate D2E/DX2 analytically ! ! R24 R(22,25) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.2611 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2392 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 107.4725 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.1999 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.816 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.8128 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.3338 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 111.3399 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 103.0077 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 107.3535 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 110.7614 calculate D2E/DX2 analytically ! ! A12 A(5,6,9) 110.686 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 109.1219 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 109.4083 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 109.4651 calculate D2E/DX2 analytically ! ! A16 A(5,10,11) 163.0805 calculate D2E/DX2 analytically ! ! A17 A(10,11,12) 100.031 calculate D2E/DX2 analytically ! ! A18 A(11,12,13) 109.5622 calculate D2E/DX2 analytically ! ! A19 A(12,13,14) 102.3963 calculate D2E/DX2 analytically ! ! A20 A(12,13,18) 110.7215 calculate D2E/DX2 analytically ! ! A21 A(12,13,22) 110.0583 calculate D2E/DX2 analytically ! ! A22 A(14,13,18) 110.9762 calculate D2E/DX2 analytically ! ! A23 A(14,13,22) 111.0524 calculate D2E/DX2 analytically ! ! A24 A(18,13,22) 111.3099 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 109.7826 calculate D2E/DX2 analytically ! ! A26 A(13,14,16) 110.7037 calculate D2E/DX2 analytically ! ! A27 A(13,14,17) 110.5694 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.4779 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 108.6005 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 108.6483 calculate D2E/DX2 analytically ! ! A31 A(13,18,19) 110.5771 calculate D2E/DX2 analytically ! ! A32 A(13,18,20) 110.5479 calculate D2E/DX2 analytically ! ! A33 A(13,18,21) 110.1436 calculate D2E/DX2 analytically ! ! A34 A(19,18,20) 108.923 calculate D2E/DX2 analytically ! ! A35 A(19,18,21) 108.2961 calculate D2E/DX2 analytically ! ! A36 A(20,18,21) 108.2863 calculate D2E/DX2 analytically ! ! A37 A(13,22,23) 110.2033 calculate D2E/DX2 analytically ! ! A38 A(13,22,24) 110.607 calculate D2E/DX2 analytically ! ! A39 A(13,22,25) 110.1542 calculate D2E/DX2 analytically ! ! A40 A(23,22,24) 108.5769 calculate D2E/DX2 analytically ! ! A41 A(23,22,25) 108.6726 calculate D2E/DX2 analytically ! ! A42 A(24,22,25) 108.5736 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 178.8712 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) 63.9261 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -61.8112 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) -176.7563 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) 59.5819 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -55.3632 calculate D2E/DX2 analytically ! ! D7 D(1,5,6,7) 179.9518 calculate D2E/DX2 analytically ! ! D8 D(1,5,6,8) -61.0032 calculate D2E/DX2 analytically ! ! D9 D(1,5,6,9) 60.6028 calculate D2E/DX2 analytically ! ! D10 D(10,5,6,7) -60.1358 calculate D2E/DX2 analytically ! ! D11 D(10,5,6,8) 58.9092 calculate D2E/DX2 analytically ! ! D12 D(10,5,6,9) -179.4848 calculate D2E/DX2 analytically ! ! D13 D(1,5,10,11) 82.9118 calculate D2E/DX2 analytically ! ! D14 D(6,5,10,11) -37.6835 calculate D2E/DX2 analytically ! ! D15 D(5,10,11,12) -34.9053 calculate D2E/DX2 analytically ! ! D16 D(10,11,12,13) -117.6785 calculate D2E/DX2 analytically ! ! D17 D(11,12,13,14) -178.6195 calculate D2E/DX2 analytically ! ! D18 D(11,12,13,18) 63.0195 calculate D2E/DX2 analytically ! ! D19 D(11,12,13,22) -60.4684 calculate D2E/DX2 analytically ! ! D20 D(12,13,14,15) 179.7069 calculate D2E/DX2 analytically ! ! D21 D(12,13,14,16) -60.5569 calculate D2E/DX2 analytically ! ! D22 D(12,13,14,17) 59.9032 calculate D2E/DX2 analytically ! ! D23 D(18,13,14,15) -62.1126 calculate D2E/DX2 analytically ! ! D24 D(18,13,14,16) 57.6236 calculate D2E/DX2 analytically ! ! D25 D(18,13,14,17) 178.0837 calculate D2E/DX2 analytically ! ! D26 D(22,13,14,15) 62.2629 calculate D2E/DX2 analytically ! ! D27 D(22,13,14,16) -178.0009 calculate D2E/DX2 analytically ! ! D28 D(22,13,14,17) -57.5408 calculate D2E/DX2 analytically ! ! D29 D(12,13,18,19) -62.1571 calculate D2E/DX2 analytically ! ! D30 D(12,13,18,20) 58.5504 calculate D2E/DX2 analytically ! ! D31 D(12,13,18,21) 178.1812 calculate D2E/DX2 analytically ! ! D32 D(14,13,18,19) -175.1641 calculate D2E/DX2 analytically ! ! D33 D(14,13,18,20) -54.4567 calculate D2E/DX2 analytically ! ! D34 D(14,13,18,21) 65.1742 calculate D2E/DX2 analytically ! ! D35 D(22,13,18,19) 60.6066 calculate D2E/DX2 analytically ! ! D36 D(22,13,18,20) -178.6859 calculate D2E/DX2 analytically ! ! D37 D(22,13,18,21) -59.055 calculate D2E/DX2 analytically ! ! D38 D(12,13,22,23) -55.2999 calculate D2E/DX2 analytically ! ! D39 D(12,13,22,24) 64.7689 calculate D2E/DX2 analytically ! ! D40 D(12,13,22,25) -175.1982 calculate D2E/DX2 analytically ! ! D41 D(14,13,22,23) 57.37 calculate D2E/DX2 analytically ! ! D42 D(14,13,22,24) 177.4387 calculate D2E/DX2 analytically ! ! D43 D(14,13,22,25) -62.5284 calculate D2E/DX2 analytically ! ! D44 D(18,13,22,23) -178.4439 calculate D2E/DX2 analytically ! ! D45 D(18,13,22,24) -58.3751 calculate D2E/DX2 analytically ! ! D46 D(18,13,22,25) 61.6578 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 6 0 -2.345568 1.307197 -0.261454 2 1 0 -1.982416 1.716423 -1.201376 3 1 0 -3.299558 1.780173 -0.006175 4 1 0 -1.616988 1.516592 0.528704 5 8 0 -2.506644 -0.080930 -0.438679 6 6 0 -2.953883 -0.723566 0.736419 7 1 0 -3.050664 -1.782396 0.510142 8 1 0 -2.231130 -0.595037 1.547880 9 1 0 -3.925846 -0.327787 1.047568 10 1 0 -0.907284 -0.898653 -0.771254 11 8 0 -0.037787 -1.324550 -0.662622 12 8 0 0.455948 -0.598256 0.461909 13 6 0 1.641167 0.119450 0.087727 14 6 0 2.040846 0.793704 1.393186 15 1 0 2.948362 1.378023 1.243714 16 1 0 1.252267 1.462501 1.738756 17 1 0 2.230032 0.049556 2.166070 18 6 0 1.328513 1.153768 -0.987160 19 1 0 0.962142 0.668449 -1.890120 20 1 0 0.574728 1.857545 -0.633304 21 1 0 2.228033 1.714969 -1.241142 22 6 0 2.717136 -0.854548 -0.377177 23 1 0 2.906787 -1.601600 0.393190 24 1 0 2.404712 -1.365189 -1.285799 25 1 0 3.645428 -0.319719 -0.580958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087565 0.000000 3 H 1.094975 1.779728 0.000000 4 H 1.095000 1.779507 1.785108 0.000000 5 O 1.408634 2.021633 2.068690 2.068670 0.000000 6 C 2.343031 3.263793 2.634321 2.617010 1.412041 7 H 3.261611 4.038834 3.608383 3.597095 2.022673 8 H 2.627790 3.600433 3.032861 2.423813 2.070418 9 H 2.623736 3.607418 2.438464 3.000296 2.069783 10 H 2.682225 2.859989 3.672115 2.833192 1.826809 11 O 3.523192 3.649569 4.550756 3.461968 2.773445 12 O 3.464462 3.750983 4.469883 2.962112 3.139369 13 C 4.174533 4.164428 5.213212 3.572400 4.185880 14 C 4.716157 4.875428 5.608141 3.827486 4.979998 15 H 5.504202 5.514123 6.384391 4.623079 5.892035 16 H 4.119390 4.378587 4.885162 3.114446 4.610077 17 H 5.330164 5.644719 6.187895 4.430883 5.407203 18 C 3.748208 3.365222 4.772186 3.332486 4.066170 19 H 3.741857 3.200475 4.790330 3.636202 3.834153 20 H 2.994876 2.623282 3.925477 2.504023 3.645603 21 H 4.695092 4.210637 5.664244 4.237440 5.127023 22 C 5.506133 5.419869 6.578754 5.022704 5.281112 23 H 6.039610 6.120149 7.079167 5.496001 5.684160 24 H 5.545817 5.361935 6.638481 5.269834 5.146684 25 H 6.216186 6.016928 7.278238 5.682993 6.158348 6 7 8 9 10 6 C 0.000000 7 H 1.087055 0.000000 8 H 1.094240 1.777177 0.000000 9 H 1.094608 1.780634 1.787120 0.000000 10 H 2.547999 2.648972 2.687589 3.570115 0.000000 11 O 3.289698 3.265337 3.198322 4.362945 0.974276 12 O 3.423157 3.701465 2.898229 4.429026 1.862614 13 C 4.716562 5.080229 4.199669 5.666829 2.875584 14 C 5.261252 5.774039 4.494698 6.081004 4.029931 15 H 6.285739 6.820168 5.550912 7.085407 4.910128 16 H 4.845128 5.527573 4.050179 5.522294 4.066800 17 H 5.432734 5.829571 4.549684 6.268035 4.401105 18 C 4.983375 5.480891 4.706995 5.826097 3.042669 19 H 4.916469 5.279253 4.859344 5.789208 2.683733 20 H 4.581416 5.263089 4.318051 5.277895 3.132414 21 H 6.058833 6.569871 5.744467 6.876138 4.108774 22 C 5.780805 5.908955 5.315875 6.814439 3.646047 23 H 5.936009 5.961341 5.361406 6.981095 4.049346 24 H 5.763296 5.758524 5.487613 6.826183 3.384040 25 H 6.741623 6.940286 6.256332 7.744440 4.593317 11 12 13 14 15 11 O 0.000000 12 O 1.426831 0.000000 13 C 2.338172 1.435221 0.000000 14 C 3.610272 2.305804 1.522690 0.000000 15 H 4.455907 3.275519 2.151528 1.089659 0.000000 16 H 3.898527 2.551702 2.163545 1.090213 1.768881 17 H 3.877199 2.543855 2.161286 1.089448 1.769622 18 C 2.848537 2.435315 1.524122 2.510600 2.766044 19 H 2.545320 2.718973 2.162025 3.458235 3.777497 20 H 3.240642 2.691572 2.162904 2.718073 3.063866 21 H 3.835010 3.375156 2.157773 2.797043 2.609007 22 C 2.809267 2.425432 1.523981 2.511631 2.768596 23 H 3.140384 2.649157 2.158035 2.736298 3.098915 24 H 2.521072 2.727701 2.161881 3.459795 3.770836 25 H 3.818694 3.367185 2.158025 2.776984 2.587983 16 17 18 19 20 16 H 0.000000 17 H 1.770603 0.000000 18 C 2.744403 3.460474 0.000000 19 H 3.726048 4.294561 1.088623 0.000000 20 H 2.498357 3.720934 1.090279 1.773027 0.000000 21 H 3.145735 3.792453 1.090225 1.766028 1.767261 22 C 3.462908 2.742769 2.516682 2.772818 3.465683 23 H 3.733189 2.515436 3.462422 3.761419 4.296263 24 H 4.297894 3.734624 2.755455 2.565521 3.763058 25 H 3.779497 3.112213 2.775655 3.144901 3.764627 21 22 23 24 25 21 H 0.000000 22 C 2.754646 0.000000 23 H 3.759173 1.089734 0.000000 24 H 3.085544 1.088098 1.768325 0.000000 25 H 2.566088 1.090548 1.771376 1.768950 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 6 0 -2.345568 1.307197 -0.261454 2 1 0 -1.982416 1.716423 -1.201376 3 1 0 -3.299558 1.780173 -0.006175 4 1 0 -1.616988 1.516592 0.528704 5 8 0 -2.506644 -0.080930 -0.438679 6 6 0 -2.953883 -0.723566 0.736419 7 1 0 -3.050664 -1.782396 0.510142 8 1 0 -2.231130 -0.595037 1.547880 9 1 0 -3.925846 -0.327787 1.047568 10 1 0 -0.907284 -0.898653 -0.771254 11 8 0 -0.037787 -1.324550 -0.662622 12 8 0 0.455948 -0.598256 0.461909 13 6 0 1.641167 0.119450 0.087727 14 6 0 2.040846 0.793704 1.393186 15 1 0 2.948362 1.378023 1.243714 16 1 0 1.252267 1.462501 1.738756 17 1 0 2.230032 0.049556 2.166070 18 6 0 1.328513 1.153768 -0.987160 19 1 0 0.962142 0.668449 -1.890120 20 1 0 0.574728 1.857545 -0.633304 21 1 0 2.228033 1.714969 -1.241142 22 6 0 2.717136 -0.854548 -0.377177 23 1 0 2.906787 -1.601600 0.393190 24 1 0 2.404712 -1.365189 -1.285799 25 1 0 3.645428 -0.319719 -0.580958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4998081 0.7835052 0.7368578 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 522.6551928616 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 = 522.6393945798 Hartrees. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.91D-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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -463.882407965 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -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 0.14400668D+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= 3.35D+01 7.55D-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= 3.58D+00 1.42D-01. 75 vectors produced by pass 2 Test12= 3.62D-14 1.28D-09 XBig12= 1.18D-01 2.64D-02. 75 vectors produced by pass 3 Test12= 3.62D-14 1.28D-09 XBig12= 1.26D-03 3.89D-03. 75 vectors produced by pass 4 Test12= 3.62D-14 1.28D-09 XBig12= 1.10D-05 2.30D-04. 75 vectors produced by pass 5 Test12= 3.62D-14 1.28D-09 XBig12= 7.19D-08 1.91D-05. 75 vectors produced by pass 6 Test12= 3.62D-14 1.28D-09 XBig12= 4.62D-10 1.55D-06. 20 vectors produced by pass 7 Test12= 3.62D-14 1.28D-09 XBig12= 2.73D-12 1.22D-07. 3 vectors produced by pass 8 Test12= 3.62D-14 1.28D-09 XBig12= 1.72D-14 9.90D-09. 1 vectors produced by pass 9 Test12= 3.62D-14 1.28D-09 XBig12= 4.49D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 549 with 78 vectors. Isotropic polarizability for W= 0.000000 94.99 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 -- -19.29248 -19.27861 -19.27840 -10.34080 -10.33477 Alpha occ. eigenvalues -- -10.33139 -10.27349 -10.26905 -10.26325 -1.21147 Alpha occ. eigenvalues -- -1.15797 -1.00098 -0.87364 -0.83320 -0.78935 Alpha occ. eigenvalues -- -0.78560 -0.74622 -0.65028 -0.60717 -0.57746 Alpha occ. eigenvalues -- -0.57612 -0.57126 -0.56063 -0.54516 -0.52162 Alpha occ. eigenvalues -- -0.49954 -0.48892 -0.47214 -0.47052 -0.46779 Alpha occ. eigenvalues -- -0.45422 -0.44704 -0.42980 -0.42210 -0.40957 Alpha occ. eigenvalues -- -0.37683 -0.35928 -0.33012 Alpha virt. eigenvalues -- 0.02882 0.03631 0.03904 0.04099 0.04997 Alpha virt. eigenvalues -- 0.05160 0.05624 0.06032 0.06182 0.06997 Alpha virt. eigenvalues -- 0.07281 0.07879 0.08043 0.08224 0.08790 Alpha virt. eigenvalues -- 0.10002 0.10504 0.11110 0.11892 0.12129 Alpha virt. eigenvalues -- 0.12429 0.12799 0.13025 0.13507 0.13814 Alpha virt. eigenvalues -- 0.13855 0.14309 0.14400 0.14511 0.15382 Alpha virt. eigenvalues -- 0.15625 0.16068 0.16525 0.16771 0.17394 Alpha virt. eigenvalues -- 0.17632 0.17758 0.18035 0.18677 0.18822 Alpha virt. eigenvalues -- 0.19704 0.19905 0.20473 0.21180 0.22414 Alpha virt. eigenvalues -- 0.22824 0.22968 0.23755 0.24464 0.24665 Alpha virt. eigenvalues -- 0.24801 0.26015 0.26217 0.26720 0.27125 Alpha virt. eigenvalues -- 0.27514 0.27953 0.28305 0.28365 0.29180 Alpha virt. eigenvalues -- 0.29848 0.29936 0.30220 0.30732 0.32108 Alpha virt. eigenvalues -- 0.32562 0.32678 0.32818 0.33111 0.33716 Alpha virt. eigenvalues -- 0.33802 0.34212 0.34658 0.34978 0.35174 Alpha virt. eigenvalues -- 0.35234 0.35492 0.35910 0.36787 0.37131 Alpha virt. eigenvalues -- 0.37503 0.37985 0.38491 0.38792 0.39023 Alpha virt. eigenvalues -- 0.39270 0.39843 0.40180 0.40504 0.40580 Alpha virt. eigenvalues -- 0.41325 0.41489 0.41777 0.42213 0.42566 Alpha virt. eigenvalues -- 0.42734 0.43212 0.44025 0.44304 0.44918 Alpha virt. eigenvalues -- 0.45270 0.45345 0.45828 0.46093 0.46878 Alpha virt. eigenvalues -- 0.46996 0.47283 0.48375 0.48552 0.48948 Alpha virt. eigenvalues -- 0.49136 0.49785 0.50207 0.50436 0.51304 Alpha virt. eigenvalues -- 0.51440 0.51771 0.52439 0.52763 0.53104 Alpha virt. eigenvalues -- 0.53828 0.53997 0.54443 0.54971 0.55404 Alpha virt. eigenvalues -- 0.55939 0.56290 0.56854 0.57320 0.57566 Alpha virt. eigenvalues -- 0.58047 0.58191 0.58965 0.59382 0.60147 Alpha virt. eigenvalues -- 0.60703 0.61088 0.61782 0.62029 0.62610 Alpha virt. eigenvalues -- 0.63162 0.63453 0.64112 0.65017 0.65113 Alpha virt. eigenvalues -- 0.65484 0.66281 0.67019 0.67765 0.69097 Alpha virt. eigenvalues -- 0.69392 0.69821 0.70638 0.71619 0.72441 Alpha virt. eigenvalues -- 0.72934 0.73267 0.73756 0.74072 0.74434 Alpha virt. eigenvalues -- 0.75433 0.75554 0.76460 0.76811 0.77490 Alpha virt. eigenvalues -- 0.78071 0.78616 0.78713 0.79746 0.80006 Alpha virt. eigenvalues -- 0.80340 0.80500 0.81002 0.81980 0.82425 Alpha virt. eigenvalues -- 0.82904 0.83548 0.84140 0.84507 0.85027 Alpha virt. eigenvalues -- 0.85623 0.86313 0.86472 0.87425 0.87812 Alpha virt. eigenvalues -- 0.88852 0.88962 0.89538 0.90359 0.90449 Alpha virt. eigenvalues -- 0.91314 0.91468 0.91732 0.92531 0.93171 Alpha virt. eigenvalues -- 0.93813 0.93977 0.94282 0.94548 0.95479 Alpha virt. eigenvalues -- 0.95503 0.95927 0.96466 0.96885 0.97556 Alpha virt. eigenvalues -- 0.97988 0.98939 0.99409 0.99918 1.00414 Alpha virt. eigenvalues -- 1.00624 1.01446 1.02196 1.02866 1.03044 Alpha virt. eigenvalues -- 1.03823 1.04548 1.05237 1.05669 1.06813 Alpha virt. eigenvalues -- 1.07172 1.07482 1.08499 1.08660 1.09828 Alpha virt. eigenvalues -- 1.10513 1.10784 1.10909 1.11650 1.12467 Alpha virt. eigenvalues -- 1.12988 1.13183 1.14215 1.14935 1.15332 Alpha virt. eigenvalues -- 1.16031 1.16286 1.16822 1.17449 1.18114 Alpha virt. eigenvalues -- 1.18908 1.19061 1.19468 1.20105 1.20467 Alpha virt. eigenvalues -- 1.21522 1.21889 1.22531 1.22676 1.23202 Alpha virt. eigenvalues -- 1.23522 1.24623 1.25031 1.26441 1.26559 Alpha virt. eigenvalues -- 1.27807 1.28029 1.28378 1.29097 1.30290 Alpha virt. eigenvalues -- 1.30503 1.30896 1.31427 1.32349 1.33242 Alpha virt. eigenvalues -- 1.33520 1.34073 1.35298 1.35867 1.36552 Alpha virt. eigenvalues -- 1.36994 1.37192 1.38049 1.38865 1.39264 Alpha virt. eigenvalues -- 1.40523 1.40828 1.41712 1.42414 1.43779 Alpha virt. eigenvalues -- 1.44040 1.44969 1.45242 1.45949 1.46438 Alpha virt. eigenvalues -- 1.46999 1.48081 1.48894 1.49360 1.49992 Alpha virt. eigenvalues -- 1.50560 1.51512 1.51857 1.52178 1.52926 Alpha virt. eigenvalues -- 1.53304 1.54311 1.55072 1.55683 1.56501 Alpha virt. eigenvalues -- 1.56530 1.57105 1.57867 1.58369 1.58679 Alpha virt. eigenvalues -- 1.59523 1.59898 1.60541 1.61296 1.61657 Alpha virt. eigenvalues -- 1.62756 1.63002 1.63544 1.64550 1.64669 Alpha virt. eigenvalues -- 1.64985 1.65170 1.66103 1.66583 1.66962 Alpha virt. eigenvalues -- 1.67360 1.67866 1.68509 1.68919 1.69247 Alpha virt. eigenvalues -- 1.69761 1.70275 1.71396 1.72107 1.72674 Alpha virt. eigenvalues -- 1.73720 1.75220 1.75491 1.75916 1.76350 Alpha virt. eigenvalues -- 1.77764 1.78610 1.78997 1.79622 1.80325 Alpha virt. eigenvalues -- 1.80958 1.81558 1.82019 1.83217 1.83986 Alpha virt. eigenvalues -- 1.84452 1.85171 1.86281 1.86743 1.87530 Alpha virt. eigenvalues -- 1.88296 1.88806 1.89648 1.90389 1.91498 Alpha virt. eigenvalues -- 1.92103 1.93001 1.94485 1.94882 1.95457 Alpha virt. eigenvalues -- 1.96065 1.98113 1.98639 1.99513 2.00840 Alpha virt. eigenvalues -- 2.01023 2.02337 2.02626 2.03323 2.04221 Alpha virt. eigenvalues -- 2.04863 2.05204 2.06548 2.07726 2.08009 Alpha virt. eigenvalues -- 2.09209 2.09835 2.10227 2.10784 2.11832 Alpha virt. eigenvalues -- 2.12260 2.13215 2.14161 2.14919 2.15070 Alpha virt. eigenvalues -- 2.16054 2.17339 2.18793 2.18919 2.19811 Alpha virt. eigenvalues -- 2.20965 2.21648 2.21963 2.22614 2.24634 Alpha virt. eigenvalues -- 2.24821 2.26175 2.27136 2.28951 2.30494 Alpha virt. eigenvalues -- 2.31605 2.32930 2.34260 2.34808 2.35172 Alpha virt. eigenvalues -- 2.37136 2.40130 2.40639 2.41462 2.42706 Alpha virt. eigenvalues -- 2.43899 2.45586 2.46964 2.48127 2.49488 Alpha virt. eigenvalues -- 2.50678 2.53547 2.54786 2.56464 2.57697 Alpha virt. eigenvalues -- 2.59208 2.60304 2.60822 2.62935 2.65390 Alpha virt. eigenvalues -- 2.67197 2.68706 2.69254 2.69655 2.71715 Alpha virt. eigenvalues -- 2.72012 2.76097 2.77694 2.80184 2.81698 Alpha virt. eigenvalues -- 2.83944 2.85436 2.86592 2.88118 2.91172 Alpha virt. eigenvalues -- 2.92947 2.94676 2.95503 2.98104 3.00754 Alpha virt. eigenvalues -- 3.02191 3.04289 3.04886 3.08506 3.10042 Alpha virt. eigenvalues -- 3.10644 3.12752 3.15895 3.16394 3.18659 Alpha virt. eigenvalues -- 3.20771 3.23202 3.24254 3.26081 3.27462 Alpha virt. eigenvalues -- 3.28230 3.29739 3.30610 3.30782 3.32989 Alpha virt. eigenvalues -- 3.33457 3.35407 3.36874 3.38371 3.39670 Alpha virt. eigenvalues -- 3.40773 3.41576 3.42774 3.43524 3.44458 Alpha virt. eigenvalues -- 3.44782 3.45292 3.47305 3.48491 3.49195 Alpha virt. eigenvalues -- 3.50966 3.52132 3.52956 3.53636 3.55339 Alpha virt. eigenvalues -- 3.55863 3.56826 3.57073 3.57661 3.58846 Alpha virt. eigenvalues -- 3.59428 3.60173 3.61644 3.61876 3.62806 Alpha virt. eigenvalues -- 3.63077 3.64775 3.65181 3.66400 3.67904 Alpha virt. eigenvalues -- 3.68223 3.69741 3.70414 3.70983 3.72038 Alpha virt. eigenvalues -- 3.73324 3.73642 3.74876 3.76280 3.77351 Alpha virt. eigenvalues -- 3.77975 3.79148 3.79762 3.80884 3.81243 Alpha virt. eigenvalues -- 3.82193 3.83546 3.85062 3.85842 3.86296 Alpha virt. eigenvalues -- 3.87956 3.89084 3.90843 3.90918 3.93257 Alpha virt. eigenvalues -- 3.93714 3.94800 3.95568 3.96518 3.96802 Alpha virt. eigenvalues -- 3.97439 3.99019 3.99483 4.01349 4.02024 Alpha virt. eigenvalues -- 4.02617 4.03409 4.04511 4.05116 4.05233 Alpha virt. eigenvalues -- 4.06902 4.07346 4.07987 4.08354 4.09665 Alpha virt. eigenvalues -- 4.12391 4.13323 4.13660 4.16347 4.16732 Alpha virt. eigenvalues -- 4.18709 4.19116 4.19845 4.20711 4.22528 Alpha virt. eigenvalues -- 4.24134 4.25506 4.27094 4.27300 4.28520 Alpha virt. eigenvalues -- 4.29595 4.31858 4.32487 4.34396 4.34851 Alpha virt. eigenvalues -- 4.37510 4.39395 4.40078 4.40458 4.42117 Alpha virt. eigenvalues -- 4.43405 4.44006 4.44727 4.45846 4.47038 Alpha virt. eigenvalues -- 4.49165 4.50526 4.50917 4.52331 4.53898 Alpha virt. eigenvalues -- 4.55437 4.56136 4.59078 4.59243 4.60491 Alpha virt. eigenvalues -- 4.60909 4.61263 4.62120 4.63588 4.63973 Alpha virt. eigenvalues -- 4.65166 4.66110 4.66692 4.66949 4.68462 Alpha virt. eigenvalues -- 4.70189 4.71628 4.73190 4.76459 4.77936 Alpha virt. eigenvalues -- 4.78562 4.79569 4.80460 4.81053 4.82674 Alpha virt. eigenvalues -- 4.83640 4.84968 4.85909 4.86933 4.88405 Alpha virt. eigenvalues -- 4.88557 4.90100 4.91174 4.92849 4.94473 Alpha virt. eigenvalues -- 4.96813 4.98049 5.00889 5.02257 5.03735 Alpha virt. eigenvalues -- 5.04074 5.06198 5.07458 5.08672 5.09213 Alpha virt. eigenvalues -- 5.10637 5.11158 5.12562 5.13055 5.14311 Alpha virt. eigenvalues -- 5.15126 5.15726 5.17431 5.18790 5.20121 Alpha virt. eigenvalues -- 5.21410 5.22176 5.23848 5.27071 5.28334 Alpha virt. eigenvalues -- 5.28737 5.30867 5.32482 5.33059 5.33609 Alpha virt. eigenvalues -- 5.34767 5.36806 5.37518 5.38875 5.40176 Alpha virt. eigenvalues -- 5.42292 5.42571 5.44479 5.46492 5.48013 Alpha virt. eigenvalues -- 5.49804 5.50969 5.51750 5.53178 5.56061 Alpha virt. eigenvalues -- 5.56333 5.58785 5.60217 5.65837 5.66398 Alpha virt. eigenvalues -- 5.67323 5.73183 5.76496 5.82990 5.83572 Alpha virt. eigenvalues -- 5.84261 5.84932 5.86268 5.87232 5.88499 Alpha virt. eigenvalues -- 5.91440 5.92168 5.94555 5.98301 5.99915 Alpha virt. eigenvalues -- 6.02184 6.05234 6.06944 6.09226 6.10298 Alpha virt. eigenvalues -- 6.11831 6.17308 6.28689 6.29907 6.37694 Alpha virt. eigenvalues -- 6.42137 6.45161 6.50256 6.51068 6.53492 Alpha virt. eigenvalues -- 6.56468 6.58326 6.59233 6.62601 6.66484 Alpha virt. eigenvalues -- 6.70029 6.71356 6.74659 6.75292 6.77597 Alpha virt. eigenvalues -- 6.77957 6.82897 6.85204 6.89012 6.93873 Alpha virt. eigenvalues -- 6.99600 7.03042 7.03260 7.04802 7.07899 Alpha virt. eigenvalues -- 7.09088 7.12558 7.18428 7.22384 7.25405 Alpha virt. eigenvalues -- 7.32870 7.33616 7.36611 7.38548 7.46255 Alpha virt. eigenvalues -- 7.51137 7.51965 7.63698 7.71281 7.86247 Alpha virt. eigenvalues -- 7.91971 7.95363 7.98275 8.35065 8.50945 Alpha virt. eigenvalues -- 15.24483 15.86892 16.25990 17.47826 17.56773 Alpha virt. eigenvalues -- 17.71759 17.95110 18.01594 19.49462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.726513 0.312700 0.502755 0.199904 -0.007963 0.013246 2 H 0.312700 0.370651 -0.033149 -0.007098 0.050386 -0.003040 3 H 0.502755 -0.033149 0.447429 -0.030219 -0.095192 0.004289 4 H 0.199904 -0.007098 -0.030219 0.326967 0.039874 -0.007399 5 O -0.007963 0.050386 -0.095192 0.039874 8.475916 0.100523 6 C 0.013246 -0.003040 0.004289 -0.007399 0.100523 5.561400 7 H 0.005735 -0.001337 0.002910 0.000288 0.005062 0.373314 8 H 0.006088 -0.004048 0.000693 0.005787 -0.008918 0.314390 9 H -0.012387 0.007105 0.002122 -0.009199 -0.036896 0.400401 10 H 0.002692 0.008207 -0.000412 -0.004959 -0.025277 0.005812 11 O 0.012964 0.003824 0.002726 0.000804 -0.103019 -0.006897 12 O -0.002347 -0.003789 0.002644 -0.001496 0.002497 0.011028 13 C -0.003503 -0.002996 0.000726 0.000953 -0.012844 -0.005095 14 C -0.005301 0.004090 -0.001218 -0.003199 -0.002537 0.004530 15 H -0.000398 -0.000113 -0.000034 -0.000202 0.000774 -0.000114 16 H 0.005037 0.003943 -0.000042 -0.002436 -0.003916 0.001549 17 H -0.001474 0.000036 -0.000128 -0.001235 -0.001277 0.001607 18 C -0.019121 0.000422 -0.000943 -0.008634 0.015567 0.002870 19 H 0.002945 -0.002378 0.000724 -0.002882 -0.000415 0.001450 20 H 0.001578 -0.019190 0.000349 0.010852 0.009426 -0.002324 21 H -0.000007 0.004806 -0.000086 -0.003114 -0.003411 0.000777 22 C 0.004081 0.002626 0.000688 -0.001297 -0.004944 -0.003945 23 H 0.000443 0.000045 0.000024 0.000025 0.000324 -0.000417 24 H 0.000318 0.000200 0.000018 0.000089 0.000287 -0.000482 25 H 0.000272 0.000139 0.000063 0.000018 -0.000447 -0.000204 7 8 9 10 11 12 1 C 0.005735 0.006088 -0.012387 0.002692 0.012964 -0.002347 2 H -0.001337 -0.004048 0.007105 0.008207 0.003824 -0.003789 3 H 0.002910 0.000693 0.002122 -0.000412 0.002726 0.002644 4 H 0.000288 0.005787 -0.009199 -0.004959 0.000804 -0.001496 5 O 0.005062 -0.008918 -0.036896 -0.025277 -0.103019 0.002497 6 C 0.373314 0.314390 0.400401 0.005812 -0.006897 0.011028 7 H 0.325504 0.014118 -0.015533 -0.002328 0.020300 0.000920 8 H 0.014118 0.282961 -0.002932 0.001160 0.002745 -0.004777 9 H -0.015533 -0.002932 0.380658 0.002771 -0.003765 0.002214 10 H -0.002328 0.001160 0.002771 0.570144 0.066015 0.023304 11 O 0.020300 0.002745 -0.003765 0.066015 8.899413 -0.267693 12 O 0.000920 -0.004777 0.002214 0.023304 -0.267693 8.949814 13 C 0.000126 0.000412 -0.000445 -0.029188 -0.085374 -0.273655 14 C 0.000309 -0.000176 0.000498 0.002050 0.023086 0.029953 15 H -0.000042 0.000225 -0.000065 0.000105 0.000734 -0.001233 16 H 0.000032 -0.000736 0.001107 0.001804 0.001509 0.012808 17 H 0.000195 -0.000398 0.000138 0.000613 -0.003910 0.016344 18 C 0.000472 -0.000160 -0.000313 0.017333 -0.017789 0.085568 19 H 0.000228 0.000115 0.000203 -0.006249 0.010520 0.011221 20 H -0.000355 0.001482 -0.000869 -0.003639 -0.029779 0.019539 21 H 0.000144 -0.000663 0.000123 0.002556 0.015220 -0.010986 22 C -0.000466 0.000221 0.000223 0.002630 0.000034 -0.050604 23 H -0.000081 0.000035 -0.000023 0.000630 0.001519 -0.002076 24 H -0.000044 -0.000070 -0.000009 0.001882 -0.010965 0.003675 25 H 0.000004 0.000096 0.000004 -0.000984 0.002741 -0.004297 13 14 15 16 17 18 1 C -0.003503 -0.005301 -0.000398 0.005037 -0.001474 -0.019121 2 H -0.002996 0.004090 -0.000113 0.003943 0.000036 0.000422 3 H 0.000726 -0.001218 -0.000034 -0.000042 -0.000128 -0.000943 4 H 0.000953 -0.003199 -0.000202 -0.002436 -0.001235 -0.008634 5 O -0.012844 -0.002537 0.000774 -0.003916 -0.001277 0.015567 6 C -0.005095 0.004530 -0.000114 0.001549 0.001607 0.002870 7 H 0.000126 0.000309 -0.000042 0.000032 0.000195 0.000472 8 H 0.000412 -0.000176 0.000225 -0.000736 -0.000398 -0.000160 9 H -0.000445 0.000498 -0.000065 0.001107 0.000138 -0.000313 10 H -0.029188 0.002050 0.000105 0.001804 0.000613 0.017333 11 O -0.085374 0.023086 0.000734 0.001509 -0.003910 -0.017789 12 O -0.273655 0.029953 -0.001233 0.012808 0.016344 0.085568 13 C 5.581490 -0.535610 -0.023977 -0.110477 -0.058325 -0.229605 14 C -0.535610 6.734448 0.447349 0.408915 0.457106 -0.007314 15 H -0.023977 0.447349 0.354792 -0.001965 -0.003551 -0.007323 16 H -0.110477 0.408915 -0.001965 0.386447 0.008637 -0.041226 17 H -0.058325 0.457106 -0.003551 0.008637 0.417923 0.023813 18 C -0.229605 -0.007314 -0.007323 -0.041226 0.023813 6.401451 19 H -0.020713 0.033388 0.002773 -0.003702 0.006572 0.407985 20 H 0.078611 -0.125707 -0.005216 -0.036858 -0.005930 0.304042 21 H -0.098404 0.056027 -0.004295 0.013650 0.002894 0.467400 22 C -0.463354 -0.133261 -0.024238 0.031323 -0.085072 -0.064669 23 H -0.066514 -0.043713 -0.005407 0.000109 -0.018549 0.000417 24 H -0.051416 0.008349 0.000423 0.002991 -0.003469 -0.034675 25 H -0.025665 -0.020628 -0.002605 0.002751 -0.007586 -0.012896 19 20 21 22 23 24 1 C 0.002945 0.001578 -0.000007 0.004081 0.000443 0.000318 2 H -0.002378 -0.019190 0.004806 0.002626 0.000045 0.000200 3 H 0.000724 0.000349 -0.000086 0.000688 0.000024 0.000018 4 H -0.002882 0.010852 -0.003114 -0.001297 0.000025 0.000089 5 O -0.000415 0.009426 -0.003411 -0.004944 0.000324 0.000287 6 C 0.001450 -0.002324 0.000777 -0.003945 -0.000417 -0.000482 7 H 0.000228 -0.000355 0.000144 -0.000466 -0.000081 -0.000044 8 H 0.000115 0.001482 -0.000663 0.000221 0.000035 -0.000070 9 H 0.000203 -0.000869 0.000123 0.000223 -0.000023 -0.000009 10 H -0.006249 -0.003639 0.002556 0.002630 0.000630 0.001882 11 O 0.010520 -0.029779 0.015220 0.000034 0.001519 -0.010965 12 O 0.011221 0.019539 -0.010986 -0.050604 -0.002076 0.003675 13 C -0.020713 0.078611 -0.098404 -0.463354 -0.066514 -0.051416 14 C 0.033388 -0.125707 0.056027 -0.133261 -0.043713 0.008349 15 H 0.002773 -0.005216 -0.004295 -0.024238 -0.005407 0.000423 16 H -0.003702 -0.036858 0.013650 0.031323 0.000109 0.002991 17 H 0.006572 -0.005930 0.002894 -0.085072 -0.018549 -0.003469 18 C 0.407985 0.304042 0.467400 -0.064669 0.000417 -0.034675 19 H 0.434692 0.025504 -0.053912 -0.105541 -0.008907 -0.020659 20 H 0.025504 0.593502 -0.163350 0.011821 0.002813 -0.005266 21 H -0.053912 -0.163350 0.650825 0.017038 0.002030 0.007408 22 C -0.105541 0.011821 0.017038 6.999657 0.506548 0.438213 23 H -0.008907 0.002813 0.002030 0.506548 0.386180 0.016733 24 H -0.020659 -0.005266 0.007408 0.438213 0.016733 0.350391 25 H -0.002427 0.004273 -0.010660 0.433564 0.007910 -0.001857 25 1 C 0.000272 2 H 0.000139 3 H 0.000063 4 H 0.000018 5 O -0.000447 6 C -0.000204 7 H 0.000004 8 H 0.000096 9 H 0.000004 10 H -0.000984 11 O 0.002741 12 O -0.004297 13 C -0.025665 14 C -0.020628 15 H -0.002605 16 H 0.002751 17 H -0.007586 18 C -0.012896 19 H -0.002427 20 H 0.004273 21 H -0.010660 22 C 0.433564 23 H 0.007910 24 H -0.001857 25 H 0.366168 Mulliken charges: 1 1 C -0.744768 2 H 0.307957 3 H 0.193261 4 H 0.497809 5 O -0.393581 6 C -0.767269 7 H 0.270524 8 H 0.392348 9 H 0.284868 10 H 0.363326 11 O -0.534963 12 O -0.548576 13 C 2.434841 14 C -1.331434 15 H 0.273603 16 H 0.318745 17 H 0.255026 18 C -1.282672 19 H 0.289465 20 H 0.334690 21 H 0.107989 22 C -1.511277 23 H 0.219903 24 H 0.297931 25 H 0.272252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.254259 5 O -0.393581 6 C 0.180471 11 O -0.171637 12 O -0.548576 13 C 2.434841 14 C -0.484059 18 C -0.550527 22 C -0.721191 APT charges: 1 1 C 0.433230 2 H 0.005003 3 H -0.045973 4 H -0.023634 5 O -0.784326 6 C 0.453970 7 H 0.007364 8 H -0.017530 9 H -0.042533 10 H 0.401836 11 O -0.415920 12 O -0.384530 13 C 0.503850 14 C -0.000023 15 H -0.003775 16 H -0.010139 17 H -0.001370 18 C -0.035788 19 H 0.010221 20 H -0.015893 21 H -0.004238 22 C -0.025378 23 H -0.008509 24 H 0.012062 25 H -0.007977 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.368626 5 O -0.784326 6 C 0.401271 11 O -0.014084 12 O -0.384530 13 C 0.503850 14 C -0.015307 18 C -0.045697 22 C -0.029802 Electronic spatial extent (au): = 1757.2162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8264 Y= 2.2098 Z= 0.6851 Tot= 2.4567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2685 YY= -58.8337 ZZ= -58.7045 XY= 0.3620 XZ= -2.2252 YZ= -1.1822 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0004 YY= -2.5648 ZZ= -2.4356 XY= 0.3620 XZ= -2.2252 YZ= -1.1822 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3113 YYY= -3.8882 ZZZ= -2.8343 XYY= -10.3581 XXY= -0.5312 XXZ= 8.7646 XZZ= -3.6199 YZZ= -2.4731 YYZ= 0.0048 XYZ= 1.4229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1571.2525 YYYY= -416.5287 ZZZZ= -305.2323 XXXY= 9.3539 XXXZ= -25.5081 YYYX= 2.3078 YYYZ= -1.2686 ZZZX= 7.1573 ZZZY= 0.0565 XXYY= -317.9845 XXZZ= -326.2804 YYZZ= -119.6799 XXYZ= -8.6731 YYXZ= 4.1394 ZZXY= -2.3275 N-N= 5.226393945798D+02 E-N=-2.129665641206D+03 KE= 4.610844148585D+02 Exact polarizability: 103.563 1.203 92.776 0.417 0.122 88.638 Approx polarizability: 98.771 2.394 98.422 1.318 2.317 98.655 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 6 0.000003387 -0.000006031 -0.000002853 2 1 -0.000000930 0.000000213 0.000002714 3 1 0.000001844 -0.000002115 0.000000373 4 1 -0.000002976 -0.000000401 -0.000002160 5 8 0.000000248 0.000006100 0.000005814 6 6 -0.000002033 0.000005208 -0.000002863 7 1 0.000000070 -0.000004327 -0.000001251 8 1 0.000001783 0.000000287 -0.000001726 9 1 -0.000001010 -0.000000486 0.000000284 10 1 -0.000003384 0.000001170 -0.000002315 11 8 0.000000811 -0.000000072 -0.000001126 12 8 0.000007458 -0.000000835 0.000003466 13 6 -0.000010430 0.000004064 -0.000000189 14 6 0.000000122 -0.000002872 0.000002618 15 1 0.000002464 0.000001471 0.000000978 16 1 0.000000710 -0.000001070 0.000000893 17 1 -0.000000824 0.000000946 0.000001140 18 6 -0.000003146 0.000002652 -0.000001167 19 1 -0.000000454 0.000000770 -0.000000222 20 1 0.000003287 -0.000004627 -0.000000905 21 1 0.000000987 0.000002820 -0.000000853 22 6 -0.000000078 -0.000001813 0.000000128 23 1 -0.000000758 -0.000000059 -0.000000256 24 1 0.000000825 -0.000000615 -0.000000611 25 1 0.000002028 -0.000000378 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010430 RMS 0.000002681 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008443 RMS 0.000001855 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 --- 0.00061 0.00141 0.00164 0.00256 0.00290 Eigenvalues --- 0.00296 0.00763 0.00898 0.01208 0.01509 Eigenvalues --- 0.01978 0.02639 0.03971 0.04369 0.04416 Eigenvalues --- 0.04448 0.04566 0.04613 0.04637 0.05462 Eigenvalues --- 0.06321 0.06348 0.06403 0.06416 0.06612 Eigenvalues --- 0.07535 0.12115 0.12150 0.12447 0.12692 Eigenvalues --- 0.12870 0.12907 0.13971 0.14003 0.14507 Eigenvalues --- 0.14922 0.15129 0.15659 0.17912 0.18230 Eigenvalues --- 0.18472 0.18561 0.19127 0.20136 0.22076 Eigenvalues --- 0.26522 0.28151 0.29067 0.31221 0.32578 Eigenvalues --- 0.32705 0.32794 0.32990 0.33962 0.34002 Eigenvalues --- 0.34087 0.34213 0.34283 0.34338 0.34636 Eigenvalues --- 0.34701 0.34809 0.34867 0.35000 0.35024 Eigenvalues --- 0.39333 0.40386 0.45507 0.49404 RFO step: Lambda= 0.00000000D+00 EMin= 6.14747225D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007584 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 2.05520 0.00000 0.00000 -0.00001 -0.00001 2.05519 R2 2.06920 0.00000 0.00000 -0.00001 -0.00001 2.06920 R3 2.06925 0.00000 0.00000 -0.00001 -0.00001 2.06924 R4 2.66193 -0.00001 0.00000 -0.00002 -0.00002 2.66191 R5 2.66837 0.00000 0.00000 -0.00001 -0.00001 2.66836 R6 3.45217 0.00000 0.00000 -0.00003 -0.00003 3.45214 R7 2.05424 0.00000 0.00000 0.00001 0.00001 2.05425 R8 2.06781 0.00000 0.00000 0.00000 0.00000 2.06782 R9 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R10 1.84112 0.00000 0.00000 0.00001 0.00001 1.84112 R11 2.69632 0.00000 0.00000 0.00001 0.00001 2.69633 R12 2.71217 0.00000 0.00000 -0.00001 -0.00001 2.71216 R13 2.87747 0.00000 0.00000 0.00001 0.00001 2.87748 R14 2.88017 0.00000 0.00000 0.00000 0.00000 2.88018 R15 2.87991 0.00000 0.00000 0.00002 0.00002 2.87992 R16 2.05916 0.00000 0.00000 0.00001 0.00001 2.05916 R17 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R18 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R19 2.05720 0.00000 0.00000 0.00000 0.00000 2.05720 R20 2.06033 -0.00001 0.00000 -0.00002 -0.00002 2.06031 R21 2.06023 0.00000 0.00000 0.00001 0.00001 2.06023 R22 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R23 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R24 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 A1 1.90697 0.00000 0.00000 0.00000 0.00000 1.90696 A2 1.90658 0.00000 0.00000 0.00000 0.00000 1.90659 A3 1.87575 0.00000 0.00000 0.00002 0.00002 1.87576 A4 1.90590 0.00000 0.00000 -0.00001 -0.00001 1.90589 A5 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93410 A6 1.93405 0.00000 0.00000 0.00001 0.00001 1.93405 A7 1.96060 0.00000 0.00000 0.00001 0.00001 1.96060 A8 1.94325 0.00000 0.00000 -0.00007 -0.00007 1.94318 A9 1.79782 0.00000 0.00000 0.00000 0.00000 1.79782 A10 1.87367 0.00000 0.00000 0.00000 0.00000 1.87367 A11 1.93315 0.00000 0.00000 -0.00002 -0.00002 1.93313 A12 1.93184 0.00000 0.00000 0.00001 0.00001 1.93185 A13 1.90454 0.00000 0.00000 0.00000 0.00000 1.90453 A14 1.90954 0.00000 0.00000 0.00000 0.00000 1.90954 A15 1.91053 0.00000 0.00000 0.00001 0.00001 1.91054 A16 2.84629 0.00000 0.00000 0.00001 0.00001 2.84630 A17 1.74587 0.00000 0.00000 0.00002 0.00002 1.74589 A18 1.91222 0.00000 0.00000 -0.00001 -0.00001 1.91221 A19 1.78715 0.00000 0.00000 0.00000 0.00000 1.78715 A20 1.93245 0.00000 0.00000 0.00001 0.00001 1.93247 A21 1.92088 0.00000 0.00000 -0.00003 -0.00003 1.92085 A22 1.93690 0.00000 0.00000 0.00002 0.00002 1.93692 A23 1.93823 0.00000 0.00000 -0.00002 -0.00002 1.93821 A24 1.94272 0.00000 0.00000 0.00001 0.00001 1.94274 A25 1.91607 0.00000 0.00000 0.00001 0.00001 1.91608 A26 1.93214 0.00000 0.00000 0.00001 0.00001 1.93215 A27 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A28 1.89330 0.00000 0.00000 0.00000 0.00000 1.89329 A29 1.89544 0.00000 0.00000 0.00000 0.00000 1.89543 A30 1.89627 0.00000 0.00000 -0.00002 -0.00002 1.89625 A31 1.92993 0.00000 0.00000 0.00001 0.00001 1.92994 A32 1.92943 0.00000 0.00000 -0.00002 -0.00002 1.92940 A33 1.92237 0.00000 0.00000 0.00002 0.00002 1.92239 A34 1.90107 0.00000 0.00000 -0.00001 -0.00001 1.90106 A35 1.89012 0.00000 0.00000 0.00001 0.00001 1.89013 A36 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A37 1.92341 0.00000 0.00000 -0.00002 -0.00002 1.92339 A38 1.93046 0.00000 0.00000 0.00001 0.00001 1.93047 A39 1.92255 0.00000 0.00000 0.00002 0.00002 1.92257 A40 1.89502 0.00000 0.00000 -0.00001 -0.00001 1.89502 A41 1.89669 0.00000 0.00000 0.00000 0.00000 1.89669 A42 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 D1 3.12189 0.00000 0.00000 0.00005 0.00005 3.12194 D2 1.11572 0.00000 0.00000 0.00009 0.00009 1.11581 D3 -1.07881 0.00000 0.00000 0.00005 0.00005 -1.07876 D4 -3.08498 0.00000 0.00000 0.00009 0.00009 -3.08489 D5 1.03990 0.00000 0.00000 0.00003 0.00003 1.03993 D6 -0.96627 0.00000 0.00000 0.00008 0.00008 -0.96619 D7 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D8 -1.06471 0.00000 0.00000 0.00000 0.00000 -1.06471 D9 1.05772 0.00000 0.00000 0.00000 0.00000 1.05772 D10 -1.04957 0.00000 0.00000 -0.00007 -0.00007 -1.04964 D11 1.02816 0.00000 0.00000 -0.00009 -0.00009 1.02807 D12 -3.13260 0.00000 0.00000 -0.00008 -0.00008 -3.13268 D13 1.44708 0.00000 0.00000 0.00005 0.00005 1.44713 D14 -0.65770 0.00000 0.00000 0.00008 0.00008 -0.65762 D15 -0.60921 0.00000 0.00000 -0.00006 -0.00006 -0.60927 D16 -2.05388 0.00000 0.00000 0.00001 0.00001 -2.05387 D17 -3.11750 0.00000 0.00000 -0.00004 -0.00004 -3.11754 D18 1.09990 0.00000 0.00000 -0.00007 -0.00007 1.09983 D19 -1.05537 0.00000 0.00000 -0.00008 -0.00008 -1.05545 D20 3.13648 0.00000 0.00000 -0.00011 -0.00011 3.13637 D21 -1.05692 0.00000 0.00000 -0.00010 -0.00010 -1.05702 D22 1.04551 0.00000 0.00000 -0.00011 -0.00011 1.04539 D23 -1.08407 0.00000 0.00000 -0.00008 -0.00008 -1.08415 D24 1.00572 0.00000 0.00000 -0.00008 -0.00008 1.00564 D25 3.10815 0.00000 0.00000 -0.00009 -0.00009 3.10806 D26 1.08669 0.00000 0.00000 -0.00007 -0.00007 1.08662 D27 -3.10670 0.00000 0.00000 -0.00006 -0.00006 -3.10676 D28 -1.00428 0.00000 0.00000 -0.00008 -0.00008 -1.00435 D29 -1.08485 0.00000 0.00000 -0.00008 -0.00008 -1.08493 D30 1.02190 0.00000 0.00000 -0.00010 -0.00010 1.02180 D31 3.10985 0.00000 0.00000 -0.00010 -0.00010 3.10975 D32 -3.05719 0.00000 0.00000 -0.00010 -0.00010 -3.05729 D33 -0.95045 0.00000 0.00000 -0.00012 -0.00012 -0.95057 D34 1.13750 0.00000 0.00000 -0.00012 -0.00012 1.13738 D35 1.05779 0.00000 0.00000 -0.00010 -0.00010 1.05769 D36 -3.11866 0.00000 0.00000 -0.00012 -0.00012 -3.11877 D37 -1.03070 0.00000 0.00000 -0.00012 -0.00012 -1.03082 D38 -0.96517 0.00000 0.00000 0.00007 0.00007 -0.96509 D39 1.13043 0.00000 0.00000 0.00006 0.00006 1.13049 D40 -3.05779 0.00000 0.00000 0.00008 0.00008 -3.05771 D41 1.00129 0.00000 0.00000 0.00005 0.00005 1.00134 D42 3.09689 0.00000 0.00000 0.00003 0.00003 3.09692 D43 -1.09133 0.00000 0.00000 0.00005 0.00005 -1.09127 D44 -3.11443 0.00000 0.00000 0.00007 0.00007 -3.11437 D45 -1.01884 0.00000 0.00000 0.00005 0.00005 -1.01879 D46 1.07613 0.00000 0.00000 0.00007 0.00007 1.07620 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-1.287992D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345536 1.307176 -0.261422 2 1 0 -1.982458 1.716437 -1.201353 3 1 0 -3.299486 1.780168 -0.006034 4 1 0 -1.616889 1.516520 0.528681 5 8 0 -2.506679 -0.080927 -0.438681 6 6 0 -2.953889 -0.723584 0.736410 7 1 0 -3.050715 -1.782410 0.510103 8 1 0 -2.231078 -0.595107 1.547829 9 1 0 -3.925822 -0.327784 1.047628 10 1 0 -0.907311 -0.898598 -0.771273 11 8 0 -0.037808 -1.324495 -0.662656 12 8 0 0.455951 -0.598242 0.461897 13 6 0 1.641155 0.119472 0.087711 14 6 0 2.040834 0.793734 1.393174 15 1 0 2.948409 1.377979 1.243736 16 1 0 1.252296 1.462602 1.738699 17 1 0 2.229920 0.049597 2.166092 18 6 0 1.328513 1.153766 -0.987205 19 1 0 0.962240 0.668425 -1.890193 20 1 0 0.574647 1.857468 -0.633399 21 1 0 2.228003 1.715052 -1.241121 22 6 0 2.717130 -0.854555 -0.377149 23 1 0 2.906701 -1.601615 0.393229 24 1 0 2.404746 -1.365190 -1.285789 25 1 0 3.645461 -0.319767 -0.580871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087562 0.000000 3 H 1.094972 1.779722 0.000000 4 H 1.094995 1.779501 1.785094 0.000000 5 O 1.408622 2.021631 2.068671 2.068659 0.000000 6 C 2.343021 3.263787 2.634281 2.617018 1.412036 7 H 3.261605 4.038834 3.608358 3.597102 2.022675 8 H 2.627769 3.600423 3.032807 2.423811 2.070401 9 H 2.623739 3.607411 2.438435 3.000322 2.069787 10 H 2.682140 2.859950 3.672040 2.833051 1.826795 11 O 3.523108 3.649538 4.550673 3.461813 2.773437 12 O 3.464410 3.750997 4.469799 2.961984 3.139400 13 C 4.174475 4.164439 5.213121 3.572261 4.185902 14 C 4.716095 4.875431 5.608017 3.827363 4.980020 15 H 5.504213 5.514205 6.384345 4.623034 5.892106 16 H 4.119349 4.378581 4.885045 3.114366 4.610137 17 H 5.330021 5.644658 6.187676 4.430679 5.407148 18 C 3.748190 3.365261 4.772153 3.332401 4.066207 19 H 3.741962 3.200636 4.790442 3.636224 3.834294 20 H 2.994771 2.623213 3.925361 2.503898 3.645525 21 H 4.695043 4.210649 5.664169 4.237312 5.127052 22 C 5.506093 5.419911 6.578689 5.022574 5.281142 23 H 6.039505 6.120133 7.079027 5.495815 5.684122 24 H 5.545814 5.362007 6.638473 5.269736 5.146749 25 H 6.216192 6.017026 7.278218 5.682903 6.158416 6 7 8 9 10 6 C 0.000000 7 H 1.087062 0.000000 8 H 1.094241 1.777180 0.000000 9 H 1.094609 1.780642 1.787127 0.000000 10 H 2.547983 2.649005 2.687508 3.570103 0.000000 11 O 3.289682 3.265372 3.198231 4.362930 0.974280 12 O 3.423167 3.701524 2.898168 4.429014 1.862635 13 C 4.716564 5.080277 4.199613 5.666808 2.875587 14 C 5.261260 5.774098 4.494667 6.080970 4.029936 15 H 6.285783 6.820246 5.550912 7.085417 4.910157 16 H 4.845203 5.527700 4.050246 5.522316 4.066833 17 H 5.432649 5.829550 4.549548 6.267898 4.401069 18 C 4.983398 5.480940 4.706978 5.826112 3.042653 19 H 4.916584 5.279377 4.859402 5.789333 2.683797 20 H 4.581350 5.263037 4.317982 5.277821 3.132269 21 H 6.058843 6.569923 5.744430 6.876126 4.108785 22 C 5.780797 5.908990 5.315788 6.814418 3.646073 23 H 5.935926 5.961304 5.361243 6.980993 4.049319 24 H 5.763325 5.758590 5.487557 6.826211 3.384104 25 H 6.741641 6.940340 6.256267 7.744444 4.593369 11 12 13 14 15 11 O 0.000000 12 O 1.426836 0.000000 13 C 2.338164 1.435213 0.000000 14 C 3.610275 2.305804 1.522697 0.000000 15 H 4.455916 3.275525 2.151545 1.089663 0.000000 16 H 3.898562 2.551758 2.163555 1.090213 1.768883 17 H 3.877181 2.543804 2.161295 1.089448 1.769623 18 C 2.848499 2.435323 1.524125 2.510624 2.766122 19 H 2.545324 2.719027 2.162032 3.458261 3.777544 20 H 3.240501 2.691519 2.162885 2.718131 3.064032 21 H 3.835018 3.375169 2.157790 2.797028 2.609045 22 C 2.809277 2.425412 1.523990 2.511629 2.768567 23 H 3.140354 2.649084 2.158029 2.736296 3.098884 24 H 2.521116 2.727714 2.161897 3.459803 3.770815 25 H 3.818722 3.367178 2.158049 2.776971 2.587936 16 17 18 19 20 16 H 0.000000 17 H 1.770592 0.000000 18 C 2.744402 3.460493 0.000000 19 H 3.726085 4.294579 1.088622 0.000000 20 H 2.498395 3.720951 1.090270 1.773015 0.000000 21 H 3.145641 3.792472 1.090228 1.766034 1.767257 22 C 3.462913 2.742798 2.516700 2.772798 3.465684 23 H 3.733199 2.515468 3.462428 3.761387 4.296242 24 H 4.297916 3.734659 2.755463 2.565487 3.763032 25 H 3.779482 3.112233 2.775727 3.144920 3.764706 21 22 23 24 25 21 H 0.000000 22 C 2.754736 0.000000 23 H 3.759257 1.089734 0.000000 24 H 3.085632 1.088099 1.768321 0.000000 25 H 2.566243 1.090550 1.771376 1.768952 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 6 0 -2.345520 1.307188 -0.261416 2 1 0 -1.982439 1.716446 -1.201347 3 1 0 -3.299466 1.780188 -0.006029 4 1 0 -1.616872 1.516526 0.528687 5 8 0 -2.506674 -0.080913 -0.438675 6 6 0 -2.953890 -0.723567 0.736416 7 1 0 -3.050724 -1.782392 0.510109 8 1 0 -2.231077 -0.595096 1.547834 9 1 0 -3.925820 -0.327759 1.047633 10 1 0 -0.907314 -0.898597 -0.771268 11 8 0 -0.037814 -1.324502 -0.662650 12 8 0 0.455951 -0.598253 0.461903 13 6 0 1.641161 0.119452 0.087717 14 6 0 2.040846 0.793711 1.393180 15 1 0 2.948425 1.377948 1.243741 16 1 0 1.252313 1.462585 1.738705 17 1 0 2.229925 0.049572 2.166098 18 6 0 1.328527 1.153749 -0.987200 19 1 0 0.962250 0.668411 -1.890187 20 1 0 0.574667 1.857456 -0.633393 21 1 0 2.228022 1.715027 -1.241115 22 6 0 2.717128 -0.854584 -0.377143 23 1 0 2.906693 -1.601646 0.393235 24 1 0 2.404740 -1.365217 -1.285784 25 1 0 3.645463 -0.319804 -0.580866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4998248 0.7835057 0.7368610 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 522.6559062603 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 = 522.6401078350 Hartrees. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.91D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "dma-dme-conf1-default-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -463.882407967 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -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 0.14396126D+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= 3.35D+01 7.55D-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= 3.58D+00 1.42D-01. 75 vectors produced by pass 2 Test12= 3.62D-14 1.28D-09 XBig12= 1.18D-01 2.64D-02. 75 vectors produced by pass 3 Test12= 3.62D-14 1.28D-09 XBig12= 1.26D-03 3.89D-03. 75 vectors produced by pass 4 Test12= 3.62D-14 1.28D-09 XBig12= 1.10D-05 2.30D-04. 75 vectors produced by pass 5 Test12= 3.62D-14 1.28D-09 XBig12= 7.19D-08 1.91D-05. 75 vectors produced by pass 6 Test12= 3.62D-14 1.28D-09 XBig12= 4.62D-10 1.55D-06. 20 vectors produced by pass 7 Test12= 3.62D-14 1.28D-09 XBig12= 2.73D-12 1.22D-07. 3 vectors produced by pass 8 Test12= 3.62D-14 1.28D-09 XBig12= 1.72D-14 9.95D-09. 1 vectors produced by pass 9 Test12= 3.62D-14 1.28D-09 XBig12= 5.20D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 549 with 78 vectors. Isotropic polarizability for W= 0.000000 94.99 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 6 -0.000000012 -0.000000024 0.000000097 2 1 0.000000050 0.000000191 0.000000162 3 1 -0.000000012 -0.000000023 0.000000105 4 1 -0.000000052 -0.000000103 0.000000142 5 8 0.000000029 0.000000053 -0.000000234 6 6 -0.000000008 -0.000000119 -0.000000382 7 1 0.000000006 -0.000000135 -0.000000549 8 1 -0.000000088 -0.000000313 -0.000000268 9 1 -0.000000049 -0.000000252 -0.000000348 10 1 0.000000105 0.000000155 -0.000000229 11 8 0.000000061 0.000000040 -0.000000287 12 8 -0.000000054 -0.000000003 -0.000000186 13 6 -0.000000011 0.000000036 0.000000100 14 6 -0.000000058 -0.000000213 0.000000204 15 1 -0.000000106 -0.000000179 0.000000390 16 1 -0.000000127 -0.000000307 0.000000306 17 1 -0.000000109 -0.000000365 0.000000094 18 6 0.000000051 0.000000230 0.000000255 19 1 0.000000105 0.000000368 0.000000133 20 1 0.000000023 0.000000133 0.000000332 21 1 0.000000051 0.000000280 0.000000416 22 6 0.000000043 0.000000142 -0.000000025 23 1 0.000000010 -0.000000038 -0.000000157 24 1 0.000000100 0.000000272 -0.000000180 25 1 0.000000051 0.000000174 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000549 RMS 0.000000192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000102 RMS 0.000000019 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= -1.61D-09 DEPred=-1.29D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.44D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00062 0.00141 0.00165 0.00257 0.00290 Eigenvalues --- 0.00296 0.00764 0.00898 0.01209 0.01509 Eigenvalues --- 0.01982 0.02648 0.03970 0.04369 0.04416 Eigenvalues --- 0.04448 0.04566 0.04613 0.04637 0.05454 Eigenvalues --- 0.06321 0.06348 0.06403 0.06416 0.06611 Eigenvalues --- 0.07530 0.12114 0.12150 0.12447 0.12692 Eigenvalues --- 0.12870 0.12907 0.13971 0.14003 0.14507 Eigenvalues --- 0.14922 0.15129 0.15659 0.17912 0.18231 Eigenvalues --- 0.18472 0.18561 0.19128 0.20136 0.22071 Eigenvalues --- 0.26521 0.28151 0.29066 0.31220 0.32578 Eigenvalues --- 0.32704 0.32795 0.32990 0.33962 0.34002 Eigenvalues --- 0.34087 0.34213 0.34283 0.34338 0.34637 Eigenvalues --- 0.34701 0.34809 0.34867 0.35000 0.35024 Eigenvalues --- 0.39334 0.40388 0.45506 0.49402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.52457773D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.99367 0.00633 Iteration 1 RMS(Cart)= 0.00000651 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 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R2 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 R3 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R4 2.66191 0.00000 0.00000 0.00000 0.00000 2.66191 R5 2.66836 0.00000 0.00000 0.00000 0.00000 2.66836 R6 3.45214 0.00000 0.00000 0.00000 0.00000 3.45214 R7 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 R8 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R9 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R10 1.84112 0.00000 0.00000 0.00000 0.00000 1.84112 R11 2.69633 0.00000 0.00000 0.00000 0.00000 2.69633 R12 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R13 2.87748 0.00000 0.00000 0.00000 0.00000 2.87748 R14 2.88018 0.00000 0.00000 0.00000 0.00000 2.88018 R15 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R16 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R17 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R18 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R19 2.05720 0.00000 0.00000 0.00000 0.00000 2.05720 R20 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 R21 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023 R22 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R23 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R24 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 A1 1.90696 0.00000 0.00000 0.00000 0.00000 1.90696 A2 1.90659 0.00000 0.00000 0.00000 0.00000 1.90659 A3 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A4 1.90589 0.00000 0.00000 0.00000 0.00000 1.90589 A5 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A6 1.93405 0.00000 0.00000 0.00000 0.00000 1.93405 A7 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A8 1.94318 0.00000 0.00000 0.00000 0.00000 1.94318 A9 1.79782 0.00000 0.00000 0.00000 0.00000 1.79782 A10 1.87367 0.00000 0.00000 0.00000 0.00000 1.87367 A11 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A12 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A13 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A14 1.90954 0.00000 0.00000 0.00000 0.00000 1.90954 A15 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A16 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 A17 1.74589 0.00000 0.00000 0.00000 0.00000 1.74589 A18 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A19 1.78715 0.00000 0.00000 0.00000 0.00000 1.78715 A20 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A21 1.92085 0.00000 0.00000 0.00000 0.00000 1.92085 A22 1.93692 0.00000 0.00000 0.00000 0.00000 1.93692 A23 1.93821 0.00000 0.00000 0.00000 0.00000 1.93821 A24 1.94274 0.00000 0.00000 0.00000 0.00000 1.94274 A25 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A26 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A27 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A28 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A29 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A30 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A31 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 A32 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A33 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A34 1.90106 0.00000 0.00000 0.00000 0.00000 1.90106 A35 1.89013 0.00000 0.00000 0.00000 0.00000 1.89013 A36 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A37 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A38 1.93047 0.00000 0.00000 0.00000 0.00000 1.93047 A39 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A40 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A41 1.89669 0.00000 0.00000 0.00000 0.00000 1.89669 A42 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 D1 3.12194 0.00000 0.00000 0.00000 0.00000 3.12194 D2 1.11581 0.00000 0.00000 0.00000 0.00000 1.11581 D3 -1.07876 0.00000 0.00000 0.00000 0.00000 -1.07876 D4 -3.08489 0.00000 0.00000 0.00000 0.00000 -3.08488 D5 1.03993 0.00000 0.00000 0.00000 0.00000 1.03994 D6 -0.96619 0.00000 0.00000 0.00000 0.00000 -0.96619 D7 3.14076 0.00000 0.00000 0.00000 0.00000 3.14077 D8 -1.06471 0.00000 0.00000 0.00000 0.00000 -1.06471 D9 1.05772 0.00000 0.00000 0.00000 0.00000 1.05772 D10 -1.04964 0.00000 0.00000 0.00000 0.00001 -1.04963 D11 1.02807 0.00000 0.00000 0.00000 0.00001 1.02808 D12 -3.13268 0.00000 0.00000 0.00000 0.00001 -3.13268 D13 1.44713 0.00000 0.00000 0.00000 0.00000 1.44713 D14 -0.65762 0.00000 0.00000 0.00000 0.00000 -0.65762 D15 -0.60927 0.00000 0.00000 -0.00001 -0.00001 -0.60928 D16 -2.05387 0.00000 0.00000 0.00000 0.00000 -2.05386 D17 -3.11754 0.00000 0.00000 0.00000 0.00000 -3.11754 D18 1.09983 0.00000 0.00000 0.00000 0.00000 1.09983 D19 -1.05545 0.00000 0.00000 0.00000 0.00000 -1.05545 D20 3.13637 0.00000 0.00000 0.00000 0.00000 3.13637 D21 -1.05702 0.00000 0.00000 0.00000 0.00000 -1.05701 D22 1.04539 0.00000 0.00000 0.00000 0.00000 1.04540 D23 -1.08415 0.00000 0.00000 0.00000 0.00000 -1.08415 D24 1.00564 0.00000 0.00000 0.00000 0.00000 1.00565 D25 3.10806 0.00000 0.00000 0.00000 0.00000 3.10806 D26 1.08662 0.00000 0.00000 0.00000 0.00000 1.08663 D27 -3.10676 0.00000 0.00000 0.00000 0.00000 -3.10676 D28 -1.00435 0.00000 0.00000 0.00000 0.00000 -1.00435 D29 -1.08493 0.00000 0.00000 0.00000 0.00000 -1.08493 D30 1.02180 0.00000 0.00000 0.00000 0.00000 1.02180 D31 3.10975 0.00000 0.00000 0.00000 0.00000 3.10975 D32 -3.05729 0.00000 0.00000 0.00000 0.00000 -3.05729 D33 -0.95057 0.00000 0.00000 0.00000 0.00000 -0.95057 D34 1.13738 0.00000 0.00000 0.00000 0.00000 1.13738 D35 1.05769 0.00000 0.00000 0.00000 0.00000 1.05769 D36 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D37 -1.03082 0.00000 0.00000 0.00000 0.00000 -1.03082 D38 -0.96509 0.00000 0.00000 0.00000 0.00000 -0.96509 D39 1.13049 0.00000 0.00000 0.00000 0.00000 1.13049 D40 -3.05771 0.00000 0.00000 0.00000 0.00000 -3.05771 D41 1.00134 0.00000 0.00000 0.00000 0.00000 1.00135 D42 3.09692 0.00000 0.00000 0.00000 0.00000 3.09693 D43 -1.09127 0.00000 0.00000 0.00000 0.00000 -1.09127 D44 -3.11437 0.00000 0.00000 0.00000 0.00000 -3.11436 D45 -1.01879 0.00000 0.00000 0.00000 0.00000 -1.01878 D46 1.07620 0.00000 0.00000 0.00000 0.00000 1.07620 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.880619D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345534 1.307176 -0.261419 2 1 0 -1.982451 1.716439 -1.201347 3 1 0 -3.299485 1.780169 -0.006035 4 1 0 -1.616891 1.516518 0.528688 5 8 0 -2.506677 -0.080926 -0.438682 6 6 0 -2.953895 -0.723585 0.736405 7 1 0 -3.050717 -1.782411 0.510096 8 1 0 -2.231091 -0.595108 1.547830 9 1 0 -3.925832 -0.327787 1.047615 10 1 0 -0.907309 -0.898600 -0.771267 11 8 0 -0.037807 -1.324499 -0.662646 12 8 0 0.455953 -0.598241 0.461903 13 6 0 1.641156 0.119473 0.087712 14 6 0 2.040840 0.793737 1.393173 15 1 0 2.948411 1.377985 1.243730 16 1 0 1.252301 1.462602 1.738702 17 1 0 2.229932 0.049600 2.166090 18 6 0 1.328511 1.153766 -0.987205 19 1 0 0.962234 0.668423 -1.890190 20 1 0 0.574647 1.857469 -0.633396 21 1 0 2.228001 1.715049 -1.241125 22 6 0 2.717130 -0.854555 -0.377150 23 1 0 2.906701 -1.601616 0.393228 24 1 0 2.404745 -1.365190 -1.285790 25 1 0 3.645461 -0.319768 -0.580874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087562 0.000000 3 H 1.094972 1.779722 0.000000 4 H 1.094995 1.779501 1.785094 0.000000 5 O 1.408622 2.021631 2.068671 2.068659 0.000000 6 C 2.343021 3.263787 2.634280 2.617019 1.412035 7 H 3.261605 4.038834 3.608358 3.597102 2.022675 8 H 2.627767 3.600423 3.032804 2.423810 2.070401 9 H 2.623740 3.607411 2.438435 3.000326 2.069787 10 H 2.682142 2.859953 3.672041 2.833053 1.826795 11 O 3.523110 3.649541 4.550675 3.461815 2.773437 12 O 3.464411 3.750995 4.469800 2.961984 3.139402 13 C 4.174474 4.164434 5.213121 3.572264 4.185901 14 C 4.716097 4.875427 5.608020 3.827368 4.980023 15 H 5.504211 5.514196 6.384345 4.623036 5.892106 16 H 4.119351 4.378578 4.885049 3.114370 4.610140 17 H 5.330027 5.644658 6.187685 4.430686 5.407156 18 C 3.748187 3.365253 4.772150 3.332404 4.066203 19 H 3.741955 3.200627 4.790434 3.636224 3.834285 20 H 2.994770 2.623206 3.925360 2.503902 3.645523 21 H 4.695040 4.210640 5.664166 4.237316 5.127047 22 C 5.506091 5.419905 6.578688 5.022576 5.281140 23 H 6.039504 6.120128 7.079027 5.495817 5.684121 24 H 5.545812 5.362002 6.638471 5.269737 5.146745 25 H 6.216190 6.017020 7.278217 5.682906 6.158414 6 7 8 9 10 6 C 0.000000 7 H 1.087062 0.000000 8 H 1.094241 1.777180 0.000000 9 H 1.094609 1.780642 1.787127 0.000000 10 H 2.547983 2.649002 2.687511 3.570104 0.000000 11 O 3.289683 3.265369 3.198236 4.362931 0.974280 12 O 3.423175 3.701529 2.898181 4.429023 1.862634 13 C 4.716571 5.080280 4.199627 5.666817 2.875585 14 C 5.261272 5.774107 4.494686 6.080986 4.029936 15 H 6.285793 6.820254 5.550929 7.085431 4.910155 16 H 4.845214 5.527707 4.050262 5.522332 4.066833 17 H 5.432668 5.829566 4.549573 6.267921 4.401071 18 C 4.983400 5.480938 4.706987 5.826114 3.042651 19 H 4.916579 5.279369 4.859405 5.789328 2.683792 20 H 4.581354 5.263038 4.317991 5.277826 3.132270 21 H 6.058845 6.569921 5.744440 6.876130 4.108783 22 C 5.780803 5.908991 5.315802 6.814424 3.646069 23 H 5.935933 5.961307 5.361257 6.981001 4.049315 24 H 5.763328 5.758589 5.487568 6.826213 3.384101 25 H 6.741646 6.940342 6.256281 7.744451 4.593366 11 12 13 14 15 11 O 0.000000 12 O 1.426836 0.000000 13 C 2.338164 1.435213 0.000000 14 C 3.610275 2.305804 1.522697 0.000000 15 H 4.455916 3.275525 2.151545 1.089663 0.000000 16 H 3.898561 2.551756 2.163555 1.090213 1.768883 17 H 3.877182 2.543807 2.161295 1.089448 1.769624 18 C 2.848501 2.435323 1.524125 2.510624 2.766120 19 H 2.545326 2.719026 2.162032 3.458261 3.777543 20 H 3.240505 2.691519 2.162884 2.718130 3.064027 21 H 3.835020 3.375169 2.157791 2.797029 2.609043 22 C 2.809276 2.425412 1.523990 2.511628 2.768569 23 H 3.140349 2.649084 2.158029 2.736297 3.098889 24 H 2.521116 2.727715 2.161897 3.459803 3.770816 25 H 3.818722 3.367178 2.158049 2.776970 2.587937 16 17 18 19 20 16 H 0.000000 17 H 1.770592 0.000000 18 C 2.744404 3.460493 0.000000 19 H 3.726086 4.294579 1.088622 0.000000 20 H 2.498396 3.720952 1.090270 1.773015 0.000000 21 H 3.145646 3.792472 1.090228 1.766034 1.767257 22 C 3.462913 2.742796 2.516700 2.772799 3.465684 23 H 3.733198 2.515466 3.462428 3.761387 4.296242 24 H 4.297916 3.734658 2.755462 2.565487 3.763031 25 H 3.779482 3.112229 2.775728 3.144923 3.764707 21 22 23 24 25 21 H 0.000000 22 C 2.754735 0.000000 23 H 3.759257 1.089734 0.000000 24 H 3.085629 1.088099 1.768321 0.000000 25 H 2.566244 1.090550 1.771376 1.768952 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 6 0 -2.345518 1.307190 -0.261414 2 1 0 -1.982432 1.716449 -1.201343 3 1 0 -3.299465 1.780190 -0.006030 4 1 0 -1.616874 1.516526 0.528693 5 8 0 -2.506673 -0.080911 -0.438677 6 6 0 -2.953897 -0.723567 0.736409 7 1 0 -3.050728 -1.782392 0.510101 8 1 0 -2.231092 -0.595095 1.547834 9 1 0 -3.925830 -0.327760 1.047619 10 1 0 -0.907312 -0.898599 -0.771262 11 8 0 -0.037814 -1.324506 -0.662642 12 8 0 0.455953 -0.598252 0.461907 13 6 0 1.641162 0.119452 0.087717 14 6 0 2.040851 0.793712 1.393178 15 1 0 2.948427 1.377953 1.243734 16 1 0 1.252318 1.462584 1.738706 17 1 0 2.229937 0.049574 2.166095 18 6 0 1.328525 1.153747 -0.987200 19 1 0 0.962244 0.668408 -1.890186 20 1 0 0.574667 1.857457 -0.633392 21 1 0 2.228020 1.715023 -1.241121 22 6 0 2.717127 -0.854585 -0.377145 23 1 0 2.906692 -1.601647 0.393233 24 1 0 2.404738 -1.365217 -1.285785 25 1 0 3.645463 -0.319806 -0.580869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4998263 0.7835053 0.7368601 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 522.6558414002 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 = 522.6400429772 Hartrees. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.91D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "dma-dme-conf1-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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -463.882407967 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -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 0.14396113D+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= 3.35D+01 7.55D-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= 3.58D+00 1.42D-01. 75 vectors produced by pass 2 Test12= 3.62D-14 1.28D-09 XBig12= 1.18D-01 2.64D-02. 75 vectors produced by pass 3 Test12= 3.62D-14 1.28D-09 XBig12= 1.26D-03 3.89D-03. 75 vectors produced by pass 4 Test12= 3.62D-14 1.28D-09 XBig12= 1.10D-05 2.30D-04. 75 vectors produced by pass 5 Test12= 3.62D-14 1.28D-09 XBig12= 7.19D-08 1.91D-05. 75 vectors produced by pass 6 Test12= 3.62D-14 1.28D-09 XBig12= 4.62D-10 1.55D-06. 20 vectors produced by pass 7 Test12= 3.62D-14 1.28D-09 XBig12= 2.73D-12 1.22D-07. 3 vectors produced by pass 8 Test12= 3.62D-14 1.28D-09 XBig12= 1.72D-14 9.94D-09. 1 vectors produced by pass 9 Test12= 3.62D-14 1.28D-09 XBig12= 5.12D-16 1.73D-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 94.99 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 6 -0.000000013 0.000000000 0.000000062 2 1 0.000000034 0.000000212 0.000000096 3 1 -0.000000035 -0.000000026 0.000000128 4 1 0.000000009 -0.000000092 0.000000134 5 8 -0.000000091 0.000000015 -0.000000191 6 6 0.000000014 -0.000000183 -0.000000357 7 1 -0.000000020 -0.000000100 -0.000000535 8 1 -0.000000021 -0.000000312 -0.000000329 9 1 -0.000000021 -0.000000233 -0.000000275 10 1 0.000000159 0.000000182 -0.000000262 11 8 -0.000000004 0.000000178 -0.000000420 12 8 -0.000000065 -0.000000188 -0.000000073 13 6 0.000000052 0.000000009 0.000000102 14 6 -0.000000067 -0.000000225 0.000000173 15 1 -0.000000049 -0.000000191 0.000000405 16 1 -0.000000152 -0.000000231 0.000000301 17 1 -0.000000146 -0.000000389 0.000000162 18 6 0.000000083 0.000000184 0.000000212 19 1 0.000000142 0.000000380 0.000000136 20 1 -0.000000011 0.000000149 0.000000332 21 1 0.000000048 0.000000274 0.000000432 22 6 -0.000000011 0.000000124 -0.000000069 23 1 -0.000000003 -0.000000005 -0.000000162 24 1 0.000000126 0.000000298 -0.000000126 25 1 0.000000042 0.000000172 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000535 RMS 0.000000196 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000589 RMS 0.000000116 Search for a local minimum. Step number 3 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. Trust test= 0.00D+00 RLast= 2.30D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00062 0.00141 0.00165 0.00257 0.00290 Eigenvalues --- 0.00296 0.00764 0.00898 0.01209 0.01509 Eigenvalues --- 0.01982 0.02647 0.03970 0.04369 0.04416 Eigenvalues --- 0.04448 0.04566 0.04613 0.04637 0.05454 Eigenvalues --- 0.06321 0.06348 0.06403 0.06416 0.06611 Eigenvalues --- 0.07530 0.12114 0.12150 0.12447 0.12692 Eigenvalues --- 0.12870 0.12907 0.13971 0.14003 0.14507 Eigenvalues --- 0.14922 0.15129 0.15659 0.17912 0.18231 Eigenvalues --- 0.18472 0.18561 0.19128 0.20136 0.22071 Eigenvalues --- 0.26521 0.28151 0.29066 0.31220 0.32578 Eigenvalues --- 0.32704 0.32795 0.32990 0.33962 0.34002 Eigenvalues --- 0.34087 0.34213 0.34283 0.34338 0.34637 Eigenvalues --- 0.34701 0.34809 0.34867 0.35000 0.35024 Eigenvalues --- 0.39334 0.40388 0.45506 0.49402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.66680006D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.09088 0.90682 0.00230 Iteration 1 RMS(Cart)= 0.00000653 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 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R2 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 R3 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R4 2.66191 0.00000 0.00000 0.00000 0.00000 2.66191 R5 2.66836 0.00000 0.00000 0.00000 0.00000 2.66836 R6 3.45214 0.00000 0.00000 0.00000 0.00000 3.45214 R7 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 R8 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R9 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R10 1.84112 0.00000 0.00000 0.00000 0.00000 1.84112 R11 2.69633 0.00000 0.00000 0.00000 0.00000 2.69633 R12 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R13 2.87748 0.00000 0.00000 0.00000 0.00000 2.87748 R14 2.88018 0.00000 0.00000 0.00000 0.00000 2.88018 R15 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R16 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R17 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R18 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R19 2.05720 0.00000 0.00000 0.00000 0.00000 2.05720 R20 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 R21 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023 R22 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R23 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R24 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 A1 1.90696 0.00000 0.00000 0.00000 0.00000 1.90696 A2 1.90659 0.00000 0.00000 0.00000 0.00000 1.90659 A3 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A4 1.90589 0.00000 0.00000 0.00000 0.00000 1.90589 A5 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A6 1.93405 0.00000 0.00000 0.00000 0.00000 1.93405 A7 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A8 1.94318 0.00000 0.00000 0.00000 0.00000 1.94318 A9 1.79782 0.00000 0.00000 0.00000 0.00000 1.79782 A10 1.87367 0.00000 0.00000 0.00000 0.00000 1.87367 A11 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A12 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A13 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A14 1.90954 0.00000 0.00000 0.00000 0.00000 1.90954 A15 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A16 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 A17 1.74589 0.00000 0.00000 0.00000 0.00000 1.74589 A18 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A19 1.78715 0.00000 0.00000 0.00000 0.00000 1.78715 A20 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A21 1.92085 0.00000 0.00000 0.00000 0.00000 1.92085 A22 1.93692 0.00000 0.00000 0.00000 0.00000 1.93692 A23 1.93821 0.00000 0.00000 0.00000 0.00000 1.93821 A24 1.94274 0.00000 0.00000 0.00000 0.00000 1.94274 A25 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A26 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A27 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A28 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A29 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A30 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A31 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 A32 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A33 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A34 1.90106 0.00000 0.00000 0.00000 0.00000 1.90106 A35 1.89013 0.00000 0.00000 0.00000 0.00000 1.89013 A36 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A37 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A38 1.93047 0.00000 0.00000 0.00000 0.00000 1.93047 A39 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A40 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A41 1.89669 0.00000 0.00000 0.00000 0.00000 1.89669 A42 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 D1 3.12194 0.00000 0.00000 0.00000 0.00000 3.12194 D2 1.11581 0.00000 0.00000 0.00000 0.00000 1.11582 D3 -1.07876 0.00000 0.00000 0.00000 0.00000 -1.07876 D4 -3.08488 0.00000 0.00000 0.00000 0.00000 -3.08488 D5 1.03994 0.00000 0.00000 0.00000 0.00000 1.03994 D6 -0.96619 0.00000 0.00000 0.00000 0.00000 -0.96619 D7 3.14077 0.00000 0.00000 0.00000 0.00000 3.14076 D8 -1.06471 0.00000 0.00000 0.00000 0.00000 -1.06471 D9 1.05772 0.00000 0.00000 0.00000 0.00000 1.05772 D10 -1.04963 0.00000 0.00000 0.00000 0.00000 -1.04964 D11 1.02808 0.00000 0.00000 0.00000 0.00000 1.02807 D12 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D13 1.44713 0.00000 0.00000 0.00000 0.00000 1.44713 D14 -0.65762 0.00000 0.00000 0.00000 0.00000 -0.65762 D15 -0.60928 0.00000 0.00001 0.00000 0.00001 -0.60927 D16 -2.05386 0.00000 0.00000 0.00000 0.00000 -2.05387 D17 -3.11754 0.00000 0.00000 0.00000 0.00000 -3.11754 D18 1.09983 0.00000 0.00000 0.00000 0.00000 1.09983 D19 -1.05545 0.00000 0.00000 0.00000 0.00000 -1.05545 D20 3.13637 0.00000 0.00000 0.00000 0.00000 3.13637 D21 -1.05701 0.00000 0.00000 0.00000 0.00000 -1.05702 D22 1.04540 0.00000 0.00000 0.00000 0.00000 1.04540 D23 -1.08415 0.00000 0.00000 0.00000 0.00000 -1.08415 D24 1.00565 0.00000 0.00000 0.00000 0.00000 1.00565 D25 3.10806 0.00000 0.00000 0.00000 0.00000 3.10806 D26 1.08663 0.00000 0.00000 0.00000 0.00000 1.08662 D27 -3.10676 0.00000 0.00000 0.00000 0.00000 -3.10676 D28 -1.00435 0.00000 0.00000 0.00000 0.00000 -1.00435 D29 -1.08493 0.00000 0.00000 0.00000 0.00000 -1.08493 D30 1.02180 0.00000 0.00000 0.00000 0.00000 1.02180 D31 3.10975 0.00000 0.00000 0.00000 0.00000 3.10975 D32 -3.05729 0.00000 0.00000 0.00000 0.00000 -3.05729 D33 -0.95057 0.00000 0.00000 0.00000 0.00000 -0.95057 D34 1.13738 0.00000 0.00000 0.00000 0.00000 1.13738 D35 1.05769 0.00000 0.00000 0.00000 0.00000 1.05769 D36 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D37 -1.03082 0.00000 0.00000 0.00000 0.00000 -1.03082 D38 -0.96509 0.00000 0.00000 0.00000 0.00000 -0.96509 D39 1.13049 0.00000 0.00000 0.00000 0.00000 1.13049 D40 -3.05771 0.00000 0.00000 0.00000 0.00000 -3.05771 D41 1.00135 0.00000 0.00000 0.00000 0.00000 1.00134 D42 3.09693 0.00000 0.00000 0.00000 0.00000 3.09692 D43 -1.09127 0.00000 0.00000 0.00000 0.00000 -1.09127 D44 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D45 -1.01878 0.00000 0.00000 0.00000 0.00000 -1.01878 D46 1.07620 0.00000 0.00000 0.00000 0.00000 1.07620 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.562628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345535 1.307176 -0.261419 2 1 0 -1.982459 1.716439 -1.201350 3 1 0 -3.299483 1.780169 -0.006028 4 1 0 -1.616886 1.516518 0.528682 5 8 0 -2.506679 -0.080926 -0.438681 6 6 0 -2.953889 -0.723585 0.736409 7 1 0 -3.050715 -1.782411 0.510100 8 1 0 -2.231078 -0.595109 1.547827 9 1 0 -3.925822 -0.327785 1.047627 10 1 0 -0.907311 -0.898599 -0.771274 11 8 0 -0.037808 -1.324496 -0.662655 12 8 0 0.455950 -0.598241 0.461897 13 6 0 1.641154 0.119472 0.087711 14 6 0 2.040833 0.793736 1.393174 15 1 0 2.948406 1.377982 1.243734 16 1 0 1.252294 1.462602 1.738699 17 1 0 2.229920 0.049599 2.166092 18 6 0 1.328513 1.153766 -0.987207 19 1 0 0.962241 0.668424 -1.890194 20 1 0 0.574647 1.857468 -0.633401 21 1 0 2.228004 1.715050 -1.241122 22 6 0 2.717129 -0.854556 -0.377148 23 1 0 2.906698 -1.601616 0.393231 24 1 0 2.404746 -1.365191 -1.285789 25 1 0 3.645461 -0.319769 -0.580869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087562 0.000000 3 H 1.094972 1.779722 0.000000 4 H 1.094995 1.779501 1.785094 0.000000 5 O 1.408622 2.021631 2.068671 2.068659 0.000000 6 C 2.343021 3.263787 2.634280 2.617019 1.412035 7 H 3.261605 4.038834 3.608358 3.597102 2.022675 8 H 2.627768 3.600423 3.032805 2.423811 2.070401 9 H 2.623740 3.607411 2.438434 3.000324 2.069787 10 H 2.682141 2.859953 3.672041 2.833050 1.826796 11 O 3.523108 3.649541 4.550673 3.461810 2.773437 12 O 3.464407 3.750996 4.469794 2.961977 3.139399 13 C 4.174472 4.164439 5.213118 3.572256 4.185901 14 C 4.716092 4.875430 5.608011 3.827357 4.980019 15 H 5.504209 5.514202 6.384339 4.623027 5.892104 16 H 4.119345 4.378578 4.885038 3.114360 4.610135 17 H 5.330019 5.644658 6.187671 4.430675 5.407149 18 C 3.748190 3.365263 4.772153 3.332399 4.066208 19 H 3.741963 3.200640 4.790443 3.636223 3.834295 20 H 2.994771 2.623213 3.925361 2.503897 3.645526 21 H 4.695043 4.210651 5.664169 4.237310 5.127052 22 C 5.506091 5.419912 6.578687 5.022568 5.281142 23 H 6.039502 6.120133 7.079022 5.495809 5.684121 24 H 5.545813 5.362009 6.638472 5.269732 5.146749 25 H 6.216190 6.017027 7.278216 5.682899 6.158416 6 7 8 9 10 6 C 0.000000 7 H 1.087062 0.000000 8 H 1.094241 1.777180 0.000000 9 H 1.094609 1.780641 1.787127 0.000000 10 H 2.547983 2.649004 2.687507 3.570103 0.000000 11 O 3.289680 3.265370 3.198228 4.362929 0.974280 12 O 3.423166 3.701524 2.898166 4.429012 1.862634 13 C 4.716564 5.080276 4.199613 5.666807 2.875587 14 C 5.261259 5.774098 4.494667 6.080970 4.029936 15 H 6.285782 6.820246 5.550911 7.085416 4.910156 16 H 4.845202 5.527699 4.050246 5.522315 4.066833 17 H 5.432650 5.829552 4.549550 6.267899 4.401070 18 C 4.983399 5.480940 4.706979 5.826112 3.042653 19 H 4.916584 5.279376 4.859402 5.789334 2.683797 20 H 4.581352 5.263038 4.317984 5.277823 3.132270 21 H 6.058843 6.569923 5.744431 6.876127 4.108786 22 C 5.780796 5.908988 5.315786 6.814416 3.646072 23 H 5.935923 5.961301 5.361239 6.980989 4.049317 24 H 5.763324 5.758589 5.487556 6.826210 3.384104 25 H 6.741639 6.940339 6.256266 7.744443 4.593368 11 12 13 14 15 11 O 0.000000 12 O 1.426836 0.000000 13 C 2.338164 1.435213 0.000000 14 C 3.610275 2.305804 1.522697 0.000000 15 H 4.455916 3.275525 2.151545 1.089663 0.000000 16 H 3.898562 2.551756 2.163555 1.090213 1.768883 17 H 3.877182 2.543806 2.161295 1.089448 1.769624 18 C 2.848500 2.435323 1.524125 2.510624 2.766121 19 H 2.545326 2.719026 2.162032 3.458261 3.777543 20 H 3.240503 2.691519 2.162885 2.718131 3.064030 21 H 3.835020 3.375169 2.157790 2.797029 2.609043 22 C 2.809277 2.425412 1.523990 2.511628 2.768568 23 H 3.140351 2.649084 2.158029 2.736296 3.098887 24 H 2.521116 2.727715 2.161897 3.459803 3.770815 25 H 3.818722 3.367178 2.158049 2.776971 2.587937 16 17 18 19 20 16 H 0.000000 17 H 1.770592 0.000000 18 C 2.744404 3.460493 0.000000 19 H 3.726086 4.294579 1.088622 0.000000 20 H 2.498396 3.720952 1.090270 1.773015 0.000000 21 H 3.145643 3.792472 1.090228 1.766034 1.767257 22 C 3.462913 2.742797 2.516700 2.772798 3.465684 23 H 3.733198 2.515467 3.462428 3.761387 4.296242 24 H 4.297916 3.734658 2.755462 2.565486 3.763031 25 H 3.779482 3.112230 2.775727 3.144921 3.764707 21 22 23 24 25 21 H 0.000000 22 C 2.754736 0.000000 23 H 3.759257 1.089734 0.000000 24 H 3.085631 1.088099 1.768321 0.000000 25 H 2.566244 1.090550 1.771376 1.768952 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 6 0 -2.345518 1.307189 -0.261414 2 1 0 -1.982439 1.716449 -1.201345 3 1 0 -3.299463 1.780190 -0.006022 4 1 0 -1.616868 1.516524 0.528688 5 8 0 -2.506674 -0.080912 -0.438676 6 6 0 -2.953889 -0.723567 0.736414 7 1 0 -3.050724 -1.782392 0.510106 8 1 0 -2.231077 -0.595098 1.547833 9 1 0 -3.925820 -0.327760 1.047632 10 1 0 -0.907313 -0.898598 -0.771268 11 8 0 -0.037814 -1.324503 -0.662649 12 8 0 0.455950 -0.598251 0.461903 13 6 0 1.641160 0.119452 0.087717 14 6 0 2.040845 0.793712 1.393179 15 1 0 2.948423 1.377950 1.243740 16 1 0 1.252312 1.462585 1.738704 17 1 0 2.229926 0.049573 2.166097 18 6 0 1.328528 1.153748 -0.987201 19 1 0 0.962251 0.668409 -1.890189 20 1 0 0.574668 1.857457 -0.633396 21 1 0 2.228024 1.715025 -1.241117 22 6 0 2.717127 -0.854585 -0.377142 23 1 0 2.906690 -1.601647 0.393237 24 1 0 2.404740 -1.365218 -1.285783 25 1 0 3.645463 -0.319806 -0.580863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4998247 0.7835061 0.7368612 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 522.6559462017 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 = 522.6401477701 Hartrees. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.91D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "dma-dme-conf1-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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -463.882407967 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -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 0.14396051D+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= 3.35D+01 7.55D-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= 3.58D+00 1.42D-01. 75 vectors produced by pass 2 Test12= 3.62D-14 1.28D-09 XBig12= 1.18D-01 2.64D-02. 75 vectors produced by pass 3 Test12= 3.62D-14 1.28D-09 XBig12= 1.26D-03 3.89D-03. 75 vectors produced by pass 4 Test12= 3.62D-14 1.28D-09 XBig12= 1.10D-05 2.30D-04. 75 vectors produced by pass 5 Test12= 3.62D-14 1.28D-09 XBig12= 7.19D-08 1.91D-05. 75 vectors produced by pass 6 Test12= 3.62D-14 1.28D-09 XBig12= 4.62D-10 1.55D-06. 20 vectors produced by pass 7 Test12= 3.62D-14 1.28D-09 XBig12= 2.73D-12 1.22D-07. 3 vectors produced by pass 8 Test12= 3.62D-14 1.28D-09 XBig12= 1.72D-14 9.96D-09. 1 vectors produced by pass 9 Test12= 3.62D-14 1.28D-09 XBig12= 4.88D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 549 with 78 vectors. Isotropic polarizability for W= 0.000000 94.99 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 6 0.000000010 -0.000000074 0.000000054 2 1 0.000000084 0.000000204 0.000000199 3 1 -0.000000067 0.000000006 0.000000071 4 1 -0.000000067 -0.000000114 0.000000201 5 8 0.000000096 0.000000056 -0.000000170 6 6 -0.000000048 -0.000000121 -0.000000508 7 1 0.000000041 -0.000000110 -0.000000560 8 1 -0.000000096 -0.000000309 -0.000000204 9 1 -0.000000123 -0.000000247 -0.000000353 10 1 0.000000316 0.000000282 -0.000000194 11 8 -0.000000213 -0.000000180 -0.000000342 12 8 -0.000000075 0.000000022 -0.000000252 13 6 0.000000199 0.000000024 0.000000213 14 6 -0.000000051 -0.000000220 0.000000106 15 1 -0.000000041 -0.000000143 0.000000363 16 1 -0.000000185 -0.000000225 0.000000358 17 1 -0.000000052 -0.000000437 0.000000196 18 6 0.000000047 0.000000162 0.000000153 19 1 0.000000098 0.000000388 0.000000171 20 1 0.000000014 0.000000181 0.000000382 21 1 0.000000044 0.000000256 0.000000397 22 6 -0.000000088 0.000000128 -0.000000118 23 1 0.000000016 -0.000000031 -0.000000157 24 1 0.000000109 0.000000320 -0.000000120 25 1 0.000000032 0.000000184 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000560 RMS 0.000000209 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000592 RMS 0.000000107 Search for a local minimum. Step number 4 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= 8.04D-11 DEPred=-9.56D-12 R=-8.41D+00 Trust test=-8.41D+00 RLast= 1.52D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 Eigenvalues --- 0.00062 0.00141 0.00165 0.00257 0.00290 Eigenvalues --- 0.00296 0.00764 0.00898 0.01209 0.01509 Eigenvalues --- 0.01982 0.02648 0.03970 0.04369 0.04416 Eigenvalues --- 0.04448 0.04566 0.04613 0.04637 0.05454 Eigenvalues --- 0.06321 0.06348 0.06403 0.06416 0.06611 Eigenvalues --- 0.07530 0.12114 0.12150 0.12447 0.12692 Eigenvalues --- 0.12870 0.12907 0.13971 0.14003 0.14507 Eigenvalues --- 0.14922 0.15129 0.15659 0.17912 0.18231 Eigenvalues --- 0.18472 0.18561 0.19128 0.20136 0.22071 Eigenvalues --- 0.26521 0.28151 0.29066 0.31220 0.32578 Eigenvalues --- 0.32704 0.32795 0.32990 0.33962 0.34002 Eigenvalues --- 0.34087 0.34213 0.34283 0.34338 0.34637 Eigenvalues --- 0.34701 0.34809 0.34867 0.35000 0.35024 Eigenvalues --- 0.39334 0.40388 0.45506 0.49402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-7.70941519D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.10929 0.17433 0.71427 0.00211 Iteration 1 RMS(Cart)= 0.00000113 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 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R2 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 R3 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R4 2.66191 0.00000 0.00000 0.00000 0.00000 2.66191 R5 2.66836 0.00000 0.00000 0.00000 0.00000 2.66836 R6 3.45214 0.00000 0.00000 0.00000 0.00000 3.45214 R7 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 R8 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R9 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R10 1.84112 0.00000 0.00000 0.00000 0.00000 1.84112 R11 2.69633 0.00000 0.00000 0.00000 0.00000 2.69633 R12 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R13 2.87748 0.00000 0.00000 0.00000 0.00000 2.87748 R14 2.88018 0.00000 0.00000 0.00000 0.00000 2.88018 R15 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R16 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R17 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R18 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R19 2.05720 0.00000 0.00000 0.00000 0.00000 2.05720 R20 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 R21 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023 R22 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R23 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R24 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 A1 1.90696 0.00000 0.00000 0.00000 0.00000 1.90696 A2 1.90659 0.00000 0.00000 0.00000 0.00000 1.90659 A3 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A4 1.90589 0.00000 0.00000 0.00000 0.00000 1.90589 A5 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A6 1.93405 0.00000 0.00000 0.00000 0.00000 1.93405 A7 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A8 1.94318 0.00000 0.00000 0.00000 0.00000 1.94318 A9 1.79782 0.00000 0.00000 0.00000 0.00000 1.79782 A10 1.87367 0.00000 0.00000 0.00000 0.00000 1.87367 A11 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A12 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A13 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A14 1.90954 0.00000 0.00000 0.00000 0.00000 1.90954 A15 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A16 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 A17 1.74589 0.00000 0.00000 0.00000 0.00000 1.74589 A18 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A19 1.78715 0.00000 0.00000 0.00000 0.00000 1.78715 A20 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A21 1.92085 0.00000 0.00000 0.00000 0.00000 1.92085 A22 1.93692 0.00000 0.00000 0.00000 0.00000 1.93692 A23 1.93821 0.00000 0.00000 0.00000 0.00000 1.93821 A24 1.94274 0.00000 0.00000 0.00000 0.00000 1.94274 A25 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A26 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A27 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A28 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A29 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A30 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A31 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 A32 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A33 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A34 1.90106 0.00000 0.00000 0.00000 0.00000 1.90106 A35 1.89013 0.00000 0.00000 0.00000 0.00000 1.89013 A36 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A37 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A38 1.93047 0.00000 0.00000 0.00000 0.00000 1.93047 A39 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A40 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A41 1.89669 0.00000 0.00000 0.00000 0.00000 1.89669 A42 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 D1 3.12194 0.00000 0.00000 0.00000 0.00000 3.12194 D2 1.11582 0.00000 0.00000 0.00000 0.00000 1.11582 D3 -1.07876 0.00000 0.00000 0.00000 0.00000 -1.07876 D4 -3.08488 0.00000 0.00000 0.00000 0.00000 -3.08488 D5 1.03994 0.00000 0.00000 0.00000 0.00000 1.03994 D6 -0.96619 0.00000 0.00000 0.00000 0.00000 -0.96619 D7 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D8 -1.06471 0.00000 0.00000 0.00000 0.00000 -1.06471 D9 1.05772 0.00000 0.00000 0.00000 0.00000 1.05772 D10 -1.04964 0.00000 0.00000 0.00000 0.00000 -1.04964 D11 1.02807 0.00000 0.00000 0.00000 0.00000 1.02807 D12 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D13 1.44713 0.00000 0.00000 0.00000 0.00001 1.44714 D14 -0.65762 0.00000 0.00000 0.00001 0.00001 -0.65762 D15 -0.60927 0.00000 0.00000 -0.00001 -0.00001 -0.60928 D16 -2.05387 0.00000 0.00000 0.00000 0.00000 -2.05387 D17 -3.11754 0.00000 0.00000 0.00000 0.00000 -3.11754 D18 1.09983 0.00000 0.00000 0.00000 0.00000 1.09983 D19 -1.05545 0.00000 0.00000 0.00000 0.00000 -1.05545 D20 3.13637 0.00000 0.00000 0.00000 0.00000 3.13637 D21 -1.05702 0.00000 0.00000 0.00000 0.00000 -1.05702 D22 1.04540 0.00000 0.00000 0.00000 0.00000 1.04540 D23 -1.08415 0.00000 0.00000 0.00000 0.00000 -1.08415 D24 1.00565 0.00000 0.00000 0.00000 0.00000 1.00565 D25 3.10806 0.00000 0.00000 0.00000 0.00000 3.10806 D26 1.08662 0.00000 0.00000 0.00000 0.00000 1.08662 D27 -3.10676 0.00000 0.00000 0.00000 0.00000 -3.10676 D28 -1.00435 0.00000 0.00000 0.00000 0.00000 -1.00435 D29 -1.08493 0.00000 0.00000 0.00000 0.00000 -1.08493 D30 1.02180 0.00000 0.00000 0.00000 0.00000 1.02180 D31 3.10975 0.00000 0.00000 0.00000 0.00000 3.10975 D32 -3.05729 0.00000 0.00000 0.00000 0.00000 -3.05729 D33 -0.95057 0.00000 0.00000 0.00000 0.00000 -0.95057 D34 1.13738 0.00000 0.00000 0.00000 0.00000 1.13738 D35 1.05769 0.00000 0.00000 0.00000 0.00000 1.05769 D36 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D37 -1.03082 0.00000 0.00000 0.00000 0.00000 -1.03082 D38 -0.96509 0.00000 0.00000 0.00000 0.00000 -0.96509 D39 1.13049 0.00000 0.00000 0.00000 0.00000 1.13049 D40 -3.05771 0.00000 0.00000 0.00000 0.00000 -3.05771 D41 1.00134 0.00000 0.00000 0.00000 0.00000 1.00134 D42 3.09692 0.00000 0.00000 0.00000 0.00000 3.09692 D43 -1.09127 0.00000 0.00000 0.00000 0.00000 -1.09127 D44 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D45 -1.01878 0.00000 0.00000 0.00000 0.00000 -1.01878 D46 1.07620 0.00000 0.00000 0.00000 0.00000 1.07620 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.792743D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0 ! ! R2 R(1,3) 1.095 -DE/DX = 0.0 ! ! R3 R(1,4) 1.095 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4086 -DE/DX = 0.0 ! ! R5 R(5,6) 1.412 -DE/DX = 0.0 ! ! R6 R(5,10) 1.8268 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0871 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0942 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0946 -DE/DX = 0.0 ! ! R10 R(10,11) 0.9743 -DE/DX = 0.0 ! ! R11 R(11,12) 1.4268 -DE/DX = 0.0 ! ! R12 R(12,13) 1.4352 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5227 -DE/DX = 0.0 ! ! R14 R(13,18) 1.5241 -DE/DX = 0.0 ! ! R15 R(13,22) 1.524 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0897 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0894 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0886 -DE/DX = 0.0 ! ! R20 R(18,20) 1.0903 -DE/DX = 0.0 ! ! R21 R(18,21) 1.0902 -DE/DX = 0.0 ! ! R22 R(22,23) 1.0897 -DE/DX = 0.0 ! ! R23 R(22,24) 1.0881 -DE/DX = 0.0 ! ! R24 R(22,25) 1.0906 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.261 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2393 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.4734 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1992 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.8156 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.8132 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.3341 -DE/DX = 0.0 ! ! A8 A(1,5,10) 111.3358 -DE/DX = 0.0 ! ! A9 A(6,5,10) 103.0076 -DE/DX = 0.0 ! ! A10 A(5,6,7) 107.3536 -DE/DX = 0.0 ! ! A11 A(5,6,8) 110.7603 -DE/DX = 0.0 ! ! A12 A(5,6,9) 110.6866 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.1216 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.4084 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.4657 -DE/DX = 0.0 ! ! A16 A(5,10,11) 163.0807 -DE/DX = 0.0 ! ! A17 A(10,11,12) 100.0321 -DE/DX = 0.0 ! ! A18 A(11,12,13) 109.5618 -DE/DX = 0.0 ! ! A19 A(12,13,14) 102.3963 -DE/DX = 0.0 ! ! A20 A(12,13,18) 110.7223 -DE/DX = 0.0 ! ! A21 A(12,13,22) 110.0568 -DE/DX = 0.0 ! ! A22 A(14,13,18) 110.9773 -DE/DX = 0.0 ! ! A23 A(14,13,22) 111.0514 -DE/DX = 0.0 ! ! A24 A(18,13,22) 111.3105 -DE/DX = 0.0 ! ! A25 A(13,14,15) 109.7832 -DE/DX = 0.0 ! ! A26 A(13,14,16) 110.704 -DE/DX = 0.0 ! ! A27 A(13,14,17) 110.5696 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.4778 -DE/DX = 0.0 ! ! A29 A(15,14,17) 108.6003 -DE/DX = 0.0 ! ! A30 A(16,14,17) 108.6474 -DE/DX = 0.0 ! ! A31 A(13,18,19) 110.5775 -DE/DX = 0.0 ! ! A32 A(13,18,20) 110.5467 -DE/DX = 0.0 ! ! A33 A(13,18,21) 110.1446 -DE/DX = 0.0 ! ! A34 A(19,18,20) 108.9226 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.2965 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.2863 -DE/DX = 0.0 ! ! A37 A(13,22,23) 110.2022 -DE/DX = 0.0 ! ! A38 A(13,22,24) 110.6076 -DE/DX = 0.0 ! ! A39 A(13,22,25) 110.1554 -DE/DX = 0.0 ! ! A40 A(23,22,24) 108.5764 -DE/DX = 0.0 ! ! A41 A(23,22,25) 108.6724 -DE/DX = 0.0 ! ! A42 A(24,22,25) 108.5735 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 178.874 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) 63.9315 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -61.8082 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) -176.7507 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) 59.5839 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -55.3586 -DE/DX = 0.0 ! ! D7 D(1,5,6,7) 179.9525 -DE/DX = 0.0 ! ! D8 D(1,5,6,8) -61.0034 -DE/DX = 0.0 ! ! D9 D(1,5,6,9) 60.6029 -DE/DX = 0.0 ! ! D10 D(10,5,6,7) -60.1399 -DE/DX = 0.0 ! ! D11 D(10,5,6,8) 58.9042 -DE/DX = 0.0 ! ! D12 D(10,5,6,9) -179.4895 -DE/DX = 0.0 ! ! D13 D(1,5,10,11) 82.9145 -DE/DX = 0.0 ! ! D14 D(6,5,10,11) -37.679 -DE/DX = 0.0 ! ! D15 D(5,10,11,12) -34.9088 -DE/DX = 0.0 ! ! D16 D(10,11,12,13) -117.6779 -DE/DX = 0.0 ! ! D17 D(11,12,13,14) -178.6219 -DE/DX = 0.0 ! ! D18 D(11,12,13,18) 63.0156 -DE/DX = 0.0 ! ! D19 D(11,12,13,22) -60.4727 -DE/DX = 0.0 ! ! D20 D(12,13,14,15) 179.7008 -DE/DX = 0.0 ! ! D21 D(12,13,14,16) -60.5626 -DE/DX = 0.0 ! ! D22 D(12,13,14,17) 59.8968 -DE/DX = 0.0 ! ! D23 D(18,13,14,15) -62.1173 -DE/DX = 0.0 ! ! D24 D(18,13,14,16) 57.6194 -DE/DX = 0.0 ! ! D25 D(18,13,14,17) 178.0787 -DE/DX = 0.0 ! ! D26 D(22,13,14,15) 62.259 -DE/DX = 0.0 ! ! D27 D(22,13,14,16) -178.0044 -DE/DX = 0.0 ! ! D28 D(22,13,14,17) -57.545 -DE/DX = 0.0 ! ! D29 D(12,13,18,19) -62.1618 -DE/DX = 0.0 ! ! D30 D(12,13,18,20) 58.5446 -DE/DX = 0.0 ! ! D31 D(12,13,18,21) 178.1753 -DE/DX = 0.0 ! ! D32 D(14,13,18,19) -175.1699 -DE/DX = 0.0 ! ! D33 D(14,13,18,20) -54.4635 -DE/DX = 0.0 ! ! D34 D(14,13,18,21) 65.1672 -DE/DX = 0.0 ! ! D35 D(22,13,18,19) 60.601 -DE/DX = 0.0 ! ! D36 D(22,13,18,20) -178.6926 -DE/DX = 0.0 ! ! D37 D(22,13,18,21) -59.0619 -DE/DX = 0.0 ! ! D38 D(12,13,22,23) -55.2955 -DE/DX = 0.0 ! ! D39 D(12,13,22,24) 64.7723 -DE/DX = 0.0 ! ! D40 D(12,13,22,25) -175.1937 -DE/DX = 0.0 ! ! D41 D(14,13,22,23) 57.3728 -DE/DX = 0.0 ! ! D42 D(14,13,22,24) 177.4407 -DE/DX = 0.0 ! ! D43 D(14,13,22,25) -62.5253 -DE/DX = 0.0 ! ! D44 D(18,13,22,23) -178.4399 -DE/DX = 0.0 ! ! D45 D(18,13,22,24) -58.372 -DE/DX = 0.0 ! ! D46 D(18,13,22,25) 61.6619 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345535 1.307176 -0.261419 2 1 0 -1.982459 1.716439 -1.201350 3 1 0 -3.299483 1.780169 -0.006028 4 1 0 -1.616886 1.516518 0.528682 5 8 0 -2.506679 -0.080926 -0.438681 6 6 0 -2.953889 -0.723585 0.736409 7 1 0 -3.050715 -1.782411 0.510100 8 1 0 -2.231078 -0.595109 1.547827 9 1 0 -3.925822 -0.327785 1.047627 10 1 0 -0.907311 -0.898599 -0.771274 11 8 0 -0.037808 -1.324496 -0.662655 12 8 0 0.455950 -0.598241 0.461897 13 6 0 1.641154 0.119472 0.087711 14 6 0 2.040833 0.793736 1.393174 15 1 0 2.948406 1.377982 1.243734 16 1 0 1.252294 1.462602 1.738699 17 1 0 2.229920 0.049599 2.166092 18 6 0 1.328513 1.153766 -0.987207 19 1 0 0.962241 0.668424 -1.890194 20 1 0 0.574647 1.857468 -0.633401 21 1 0 2.228004 1.715050 -1.241122 22 6 0 2.717129 -0.854556 -0.377148 23 1 0 2.906698 -1.601616 0.393231 24 1 0 2.404746 -1.365191 -1.285789 25 1 0 3.645461 -0.319769 -0.580869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087562 0.000000 3 H 1.094972 1.779722 0.000000 4 H 1.094995 1.779501 1.785094 0.000000 5 O 1.408622 2.021631 2.068671 2.068659 0.000000 6 C 2.343021 3.263787 2.634280 2.617019 1.412035 7 H 3.261605 4.038834 3.608358 3.597102 2.022675 8 H 2.627768 3.600423 3.032805 2.423811 2.070401 9 H 2.623740 3.607411 2.438434 3.000324 2.069787 10 H 2.682141 2.859953 3.672041 2.833050 1.826796 11 O 3.523108 3.649541 4.550673 3.461810 2.773437 12 O 3.464407 3.750996 4.469794 2.961977 3.139399 13 C 4.174472 4.164439 5.213118 3.572256 4.185901 14 C 4.716092 4.875430 5.608011 3.827357 4.980019 15 H 5.504209 5.514202 6.384339 4.623027 5.892104 16 H 4.119345 4.378578 4.885038 3.114360 4.610135 17 H 5.330019 5.644658 6.187671 4.430675 5.407149 18 C 3.748190 3.365263 4.772153 3.332399 4.066208 19 H 3.741963 3.200640 4.790443 3.636223 3.834295 20 H 2.994771 2.623213 3.925361 2.503897 3.645526 21 H 4.695043 4.210651 5.664169 4.237310 5.127052 22 C 5.506091 5.419912 6.578687 5.022568 5.281142 23 H 6.039502 6.120133 7.079022 5.495809 5.684121 24 H 5.545813 5.362009 6.638472 5.269732 5.146749 25 H 6.216190 6.017027 7.278216 5.682899 6.158416 6 7 8 9 10 6 C 0.000000 7 H 1.087062 0.000000 8 H 1.094241 1.777180 0.000000 9 H 1.094609 1.780641 1.787127 0.000000 10 H 2.547983 2.649004 2.687507 3.570103 0.000000 11 O 3.289680 3.265370 3.198228 4.362929 0.974280 12 O 3.423166 3.701524 2.898166 4.429012 1.862634 13 C 4.716564 5.080276 4.199613 5.666807 2.875587 14 C 5.261259 5.774098 4.494667 6.080970 4.029936 15 H 6.285782 6.820246 5.550911 7.085416 4.910156 16 H 4.845202 5.527699 4.050246 5.522315 4.066833 17 H 5.432650 5.829552 4.549550 6.267899 4.401070 18 C 4.983399 5.480940 4.706979 5.826112 3.042653 19 H 4.916584 5.279376 4.859402 5.789334 2.683797 20 H 4.581352 5.263038 4.317984 5.277823 3.132270 21 H 6.058843 6.569923 5.744431 6.876127 4.108786 22 C 5.780796 5.908988 5.315786 6.814416 3.646072 23 H 5.935923 5.961301 5.361239 6.980989 4.049317 24 H 5.763324 5.758589 5.487556 6.826210 3.384104 25 H 6.741639 6.940339 6.256266 7.744443 4.593368 11 12 13 14 15 11 O 0.000000 12 O 1.426836 0.000000 13 C 2.338164 1.435213 0.000000 14 C 3.610275 2.305804 1.522697 0.000000 15 H 4.455916 3.275525 2.151545 1.089663 0.000000 16 H 3.898562 2.551756 2.163555 1.090213 1.768883 17 H 3.877182 2.543806 2.161295 1.089448 1.769624 18 C 2.848500 2.435323 1.524125 2.510624 2.766121 19 H 2.545326 2.719026 2.162032 3.458261 3.777543 20 H 3.240503 2.691519 2.162885 2.718131 3.064030 21 H 3.835020 3.375169 2.157790 2.797029 2.609043 22 C 2.809277 2.425412 1.523990 2.511628 2.768568 23 H 3.140351 2.649084 2.158029 2.736296 3.098887 24 H 2.521116 2.727715 2.161897 3.459803 3.770815 25 H 3.818722 3.367178 2.158049 2.776971 2.587937 16 17 18 19 20 16 H 0.000000 17 H 1.770592 0.000000 18 C 2.744404 3.460493 0.000000 19 H 3.726086 4.294579 1.088622 0.000000 20 H 2.498396 3.720952 1.090270 1.773015 0.000000 21 H 3.145643 3.792472 1.090228 1.766034 1.767257 22 C 3.462913 2.742797 2.516700 2.772798 3.465684 23 H 3.733198 2.515467 3.462428 3.761387 4.296242 24 H 4.297916 3.734658 2.755462 2.565486 3.763031 25 H 3.779482 3.112230 2.775727 3.144921 3.764707 21 22 23 24 25 21 H 0.000000 22 C 2.754736 0.000000 23 H 3.759257 1.089734 0.000000 24 H 3.085631 1.088099 1.768321 0.000000 25 H 2.566244 1.090550 1.771376 1.768952 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 6 0 -2.345518 1.307189 -0.261414 2 1 0 -1.982439 1.716449 -1.201345 3 1 0 -3.299463 1.780190 -0.006022 4 1 0 -1.616868 1.516524 0.528688 5 8 0 -2.506674 -0.080912 -0.438676 6 6 0 -2.953889 -0.723567 0.736414 7 1 0 -3.050724 -1.782392 0.510106 8 1 0 -2.231077 -0.595098 1.547833 9 1 0 -3.925820 -0.327760 1.047632 10 1 0 -0.907313 -0.898598 -0.771268 11 8 0 -0.037814 -1.324503 -0.662649 12 8 0 0.455950 -0.598251 0.461903 13 6 0 1.641160 0.119452 0.087717 14 6 0 2.040845 0.793712 1.393179 15 1 0 2.948423 1.377950 1.243740 16 1 0 1.252312 1.462585 1.738704 17 1 0 2.229926 0.049573 2.166097 18 6 0 1.328528 1.153748 -0.987201 19 1 0 0.962251 0.668409 -1.890189 20 1 0 0.574668 1.857457 -0.633396 21 1 0 2.228024 1.715025 -1.241117 22 6 0 2.717127 -0.854585 -0.377142 23 1 0 2.906690 -1.601647 0.393237 24 1 0 2.404740 -1.365218 -1.285783 25 1 0 3.645463 -0.319806 -0.580863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4998247 0.7835061 0.7368612 ********************************************************************** 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 -- -19.29249 -19.27861 -19.27839 -10.34081 -10.33477 Alpha occ. eigenvalues -- -10.33140 -10.27350 -10.26905 -10.26325 -1.21147 Alpha occ. eigenvalues -- -1.15797 -1.00098 -0.87363 -0.83320 -0.78935 Alpha occ. eigenvalues -- -0.78560 -0.74622 -0.65028 -0.60717 -0.57746 Alpha occ. eigenvalues -- -0.57613 -0.57126 -0.56063 -0.54517 -0.52162 Alpha occ. eigenvalues -- -0.49954 -0.48892 -0.47214 -0.47052 -0.46779 Alpha occ. eigenvalues -- -0.45423 -0.44704 -0.42979 -0.42210 -0.40957 Alpha occ. eigenvalues -- -0.37683 -0.35927 -0.33012 Alpha virt. eigenvalues -- 0.02882 0.03631 0.03904 0.04099 0.04997 Alpha virt. eigenvalues -- 0.05160 0.05624 0.06032 0.06182 0.06997 Alpha virt. eigenvalues -- 0.07281 0.07879 0.08043 0.08224 0.08789 Alpha virt. eigenvalues -- 0.10002 0.10504 0.11110 0.11892 0.12129 Alpha virt. eigenvalues -- 0.12429 0.12799 0.13025 0.13507 0.13815 Alpha virt. eigenvalues -- 0.13855 0.14309 0.14400 0.14511 0.15382 Alpha virt. eigenvalues -- 0.15625 0.16068 0.16525 0.16771 0.17394 Alpha virt. eigenvalues -- 0.17632 0.17758 0.18035 0.18677 0.18821 Alpha virt. eigenvalues -- 0.19704 0.19905 0.20473 0.21180 0.22415 Alpha virt. eigenvalues -- 0.22824 0.22968 0.23755 0.24464 0.24665 Alpha virt. eigenvalues -- 0.24801 0.26015 0.26217 0.26720 0.27125 Alpha virt. eigenvalues -- 0.27514 0.27953 0.28305 0.28365 0.29180 Alpha virt. eigenvalues -- 0.29849 0.29936 0.30220 0.30732 0.32108 Alpha virt. eigenvalues -- 0.32562 0.32678 0.32818 0.33111 0.33717 Alpha virt. eigenvalues -- 0.33802 0.34212 0.34658 0.34978 0.35174 Alpha virt. eigenvalues -- 0.35234 0.35492 0.35910 0.36788 0.37131 Alpha virt. eigenvalues -- 0.37503 0.37985 0.38491 0.38792 0.39023 Alpha virt. eigenvalues -- 0.39270 0.39843 0.40180 0.40504 0.40580 Alpha virt. eigenvalues -- 0.41325 0.41489 0.41777 0.42213 0.42566 Alpha virt. eigenvalues -- 0.42734 0.43212 0.44025 0.44304 0.44918 Alpha virt. eigenvalues -- 0.45270 0.45345 0.45828 0.46093 0.46878 Alpha virt. eigenvalues -- 0.46996 0.47283 0.48375 0.48552 0.48948 Alpha virt. eigenvalues -- 0.49136 0.49785 0.50207 0.50436 0.51304 Alpha virt. eigenvalues -- 0.51440 0.51771 0.52438 0.52763 0.53105 Alpha virt. eigenvalues -- 0.53828 0.53997 0.54443 0.54972 0.55404 Alpha virt. eigenvalues -- 0.55939 0.56290 0.56855 0.57320 0.57566 Alpha virt. eigenvalues -- 0.58047 0.58191 0.58966 0.59382 0.60147 Alpha virt. eigenvalues -- 0.60703 0.61089 0.61782 0.62029 0.62610 Alpha virt. eigenvalues -- 0.63161 0.63453 0.64112 0.65017 0.65113 Alpha virt. eigenvalues -- 0.65485 0.66281 0.67019 0.67765 0.69097 Alpha virt. eigenvalues -- 0.69392 0.69821 0.70638 0.71620 0.72441 Alpha virt. eigenvalues -- 0.72935 0.73267 0.73757 0.74072 0.74434 Alpha virt. eigenvalues -- 0.75434 0.75554 0.76459 0.76810 0.77489 Alpha virt. eigenvalues -- 0.78070 0.78617 0.78714 0.79746 0.80006 Alpha virt. eigenvalues -- 0.80340 0.80500 0.81002 0.81980 0.82424 Alpha virt. eigenvalues -- 0.82904 0.83548 0.84140 0.84507 0.85026 Alpha virt. eigenvalues -- 0.85623 0.86314 0.86472 0.87425 0.87812 Alpha virt. eigenvalues -- 0.88853 0.88962 0.89538 0.90360 0.90449 Alpha virt. eigenvalues -- 0.91315 0.91468 0.91732 0.92531 0.93171 Alpha virt. eigenvalues -- 0.93813 0.93977 0.94282 0.94548 0.95479 Alpha virt. eigenvalues -- 0.95504 0.95927 0.96467 0.96885 0.97556 Alpha virt. eigenvalues -- 0.97988 0.98939 0.99409 0.99918 1.00413 Alpha virt. eigenvalues -- 1.00624 1.01447 1.02196 1.02866 1.03044 Alpha virt. eigenvalues -- 1.03823 1.04548 1.05237 1.05669 1.06814 Alpha virt. eigenvalues -- 1.07172 1.07482 1.08500 1.08660 1.09827 Alpha virt. eigenvalues -- 1.10513 1.10784 1.10909 1.11650 1.12467 Alpha virt. eigenvalues -- 1.12988 1.13183 1.14214 1.14935 1.15332 Alpha virt. eigenvalues -- 1.16031 1.16286 1.16822 1.17449 1.18114 Alpha virt. eigenvalues -- 1.18908 1.19061 1.19468 1.20106 1.20467 Alpha virt. eigenvalues -- 1.21523 1.21889 1.22531 1.22676 1.23202 Alpha virt. eigenvalues -- 1.23523 1.24624 1.25030 1.26441 1.26559 Alpha virt. eigenvalues -- 1.27808 1.28029 1.28378 1.29097 1.30292 Alpha virt. eigenvalues -- 1.30503 1.30896 1.31427 1.32349 1.33242 Alpha virt. eigenvalues -- 1.33519 1.34073 1.35298 1.35867 1.36552 Alpha virt. eigenvalues -- 1.36994 1.37191 1.38049 1.38865 1.39264 Alpha virt. eigenvalues -- 1.40522 1.40828 1.41712 1.42414 1.43778 Alpha virt. eigenvalues -- 1.44039 1.44969 1.45243 1.45951 1.46438 Alpha virt. eigenvalues -- 1.46998 1.48082 1.48895 1.49361 1.49991 Alpha virt. eigenvalues -- 1.50561 1.51512 1.51857 1.52177 1.52926 Alpha virt. eigenvalues -- 1.53304 1.54312 1.55072 1.55683 1.56501 Alpha virt. eigenvalues -- 1.56530 1.57105 1.57867 1.58368 1.58679 Alpha virt. eigenvalues -- 1.59524 1.59898 1.60541 1.61296 1.61658 Alpha virt. eigenvalues -- 1.62755 1.63002 1.63545 1.64550 1.64669 Alpha virt. eigenvalues -- 1.64985 1.65169 1.66104 1.66583 1.66961 Alpha virt. eigenvalues -- 1.67361 1.67867 1.68509 1.68920 1.69248 Alpha virt. eigenvalues -- 1.69761 1.70275 1.71397 1.72107 1.72675 Alpha virt. eigenvalues -- 1.73721 1.75220 1.75492 1.75916 1.76350 Alpha virt. eigenvalues -- 1.77764 1.78610 1.78996 1.79622 1.80325 Alpha virt. eigenvalues -- 1.80958 1.81557 1.82019 1.83217 1.83985 Alpha virt. eigenvalues -- 1.84452 1.85171 1.86280 1.86743 1.87530 Alpha virt. eigenvalues -- 1.88296 1.88806 1.89648 1.90389 1.91498 Alpha virt. eigenvalues -- 1.92103 1.93003 1.94485 1.94883 1.95457 Alpha virt. eigenvalues -- 1.96066 1.98113 1.98640 1.99512 2.00839 Alpha virt. eigenvalues -- 2.01023 2.02336 2.02627 2.03323 2.04221 Alpha virt. eigenvalues -- 2.04863 2.05204 2.06548 2.07726 2.08009 Alpha virt. eigenvalues -- 2.09210 2.09835 2.10228 2.10784 2.11832 Alpha virt. eigenvalues -- 2.12260 2.13216 2.14161 2.14918 2.15071 Alpha virt. eigenvalues -- 2.16054 2.17339 2.18793 2.18919 2.19812 Alpha virt. eigenvalues -- 2.20965 2.21649 2.21964 2.22615 2.24635 Alpha virt. eigenvalues -- 2.24823 2.26174 2.27135 2.28951 2.30494 Alpha virt. eigenvalues -- 2.31605 2.32931 2.34261 2.34809 2.35173 Alpha virt. eigenvalues -- 2.37137 2.40130 2.40640 2.41463 2.42708 Alpha virt. eigenvalues -- 2.43899 2.45586 2.46965 2.48127 2.49488 Alpha virt. eigenvalues -- 2.50679 2.53548 2.54788 2.56464 2.57699 Alpha virt. eigenvalues -- 2.59208 2.60305 2.60822 2.62936 2.65390 Alpha virt. eigenvalues -- 2.67198 2.68707 2.69252 2.69655 2.71714 Alpha virt. eigenvalues -- 2.72012 2.76098 2.77695 2.80184 2.81698 Alpha virt. eigenvalues -- 2.83945 2.85436 2.86592 2.88118 2.91173 Alpha virt. eigenvalues -- 2.92948 2.94675 2.95503 2.98103 3.00754 Alpha virt. eigenvalues -- 3.02191 3.04289 3.04887 3.08506 3.10044 Alpha virt. eigenvalues -- 3.10643 3.12752 3.15895 3.16395 3.18658 Alpha virt. eigenvalues -- 3.20771 3.23202 3.24255 3.26079 3.27462 Alpha virt. eigenvalues -- 3.28231 3.29740 3.30611 3.30783 3.32988 Alpha virt. eigenvalues -- 3.33457 3.35407 3.36873 3.38372 3.39670 Alpha virt. eigenvalues -- 3.40774 3.41576 3.42773 3.43523 3.44458 Alpha virt. eigenvalues -- 3.44782 3.45293 3.47306 3.48491 3.49194 Alpha virt. eigenvalues -- 3.50967 3.52131 3.52956 3.53637 3.55338 Alpha virt. eigenvalues -- 3.55863 3.56826 3.57072 3.57661 3.58847 Alpha virt. eigenvalues -- 3.59430 3.60172 3.61644 3.61877 3.62805 Alpha virt. eigenvalues -- 3.63077 3.64775 3.65181 3.66401 3.67905 Alpha virt. eigenvalues -- 3.68223 3.69741 3.70413 3.70983 3.72037 Alpha virt. eigenvalues -- 3.73325 3.73643 3.74877 3.76279 3.77352 Alpha virt. eigenvalues -- 3.77974 3.79148 3.79762 3.80885 3.81242 Alpha virt. eigenvalues -- 3.82195 3.83547 3.85063 3.85844 3.86296 Alpha virt. eigenvalues -- 3.87956 3.89084 3.90843 3.90918 3.93257 Alpha virt. eigenvalues -- 3.93714 3.94801 3.95568 3.96518 3.96802 Alpha virt. eigenvalues -- 3.97441 3.99020 3.99483 4.01348 4.02025 Alpha virt. eigenvalues -- 4.02617 4.03410 4.04511 4.05115 4.05233 Alpha virt. eigenvalues -- 4.06902 4.07346 4.07988 4.08355 4.09665 Alpha virt. eigenvalues -- 4.12391 4.13322 4.13661 4.16347 4.16732 Alpha virt. eigenvalues -- 4.18709 4.19115 4.19847 4.20712 4.22528 Alpha virt. eigenvalues -- 4.24133 4.25506 4.27095 4.27300 4.28520 Alpha virt. eigenvalues -- 4.29595 4.31859 4.32487 4.34396 4.34851 Alpha virt. eigenvalues -- 4.37512 4.39394 4.40079 4.40458 4.42117 Alpha virt. eigenvalues -- 4.43405 4.44007 4.44727 4.45847 4.47038 Alpha virt. eigenvalues -- 4.49167 4.50527 4.50918 4.52332 4.53898 Alpha virt. eigenvalues -- 4.55437 4.56136 4.59079 4.59244 4.60492 Alpha virt. eigenvalues -- 4.60909 4.61264 4.62119 4.63587 4.63972 Alpha virt. eigenvalues -- 4.65167 4.66111 4.66691 4.66949 4.68463 Alpha virt. eigenvalues -- 4.70190 4.71626 4.73189 4.76458 4.77936 Alpha virt. eigenvalues -- 4.78562 4.79570 4.80460 4.81052 4.82675 Alpha virt. eigenvalues -- 4.83640 4.84967 4.85908 4.86934 4.88406 Alpha virt. eigenvalues -- 4.88557 4.90101 4.91174 4.92850 4.94474 Alpha virt. eigenvalues -- 4.96814 4.98049 5.00889 5.02257 5.03734 Alpha virt. eigenvalues -- 5.04075 5.06198 5.07457 5.08672 5.09211 Alpha virt. eigenvalues -- 5.10636 5.11158 5.12562 5.13056 5.14311 Alpha virt. eigenvalues -- 5.15127 5.15723 5.17431 5.18790 5.20121 Alpha virt. eigenvalues -- 5.21409 5.22176 5.23849 5.27071 5.28334 Alpha virt. eigenvalues -- 5.28736 5.30867 5.32481 5.33058 5.33610 Alpha virt. eigenvalues -- 5.34766 5.36806 5.37519 5.38876 5.40175 Alpha virt. eigenvalues -- 5.42293 5.42572 5.44480 5.46492 5.48013 Alpha virt. eigenvalues -- 5.49804 5.50969 5.51749 5.53177 5.56060 Alpha virt. eigenvalues -- 5.56334 5.58786 5.60220 5.65838 5.66398 Alpha virt. eigenvalues -- 5.67322 5.73183 5.76496 5.82990 5.83572 Alpha virt. eigenvalues -- 5.84260 5.84931 5.86269 5.87234 5.88500 Alpha virt. eigenvalues -- 5.91438 5.92168 5.94554 5.98302 5.99914 Alpha virt. eigenvalues -- 6.02185 6.05232 6.06943 6.09227 6.10297 Alpha virt. eigenvalues -- 6.11830 6.17309 6.28692 6.29907 6.37695 Alpha virt. eigenvalues -- 6.42138 6.45163 6.50256 6.51068 6.53493 Alpha virt. eigenvalues -- 6.56468 6.58327 6.59233 6.62602 6.66484 Alpha virt. eigenvalues -- 6.70029 6.71356 6.74659 6.75292 6.77596 Alpha virt. eigenvalues -- 6.77958 6.82898 6.85206 6.89013 6.93873 Alpha virt. eigenvalues -- 6.99600 7.03040 7.03260 7.04802 7.07898 Alpha virt. eigenvalues -- 7.09088 7.12560 7.18428 7.22385 7.25405 Alpha virt. eigenvalues -- 7.32870 7.33617 7.36612 7.38549 7.46256 Alpha virt. eigenvalues -- 7.51138 7.51966 7.63697 7.71281 7.86248 Alpha virt. eigenvalues -- 7.91972 7.95363 7.98275 8.35064 8.50945 Alpha virt. eigenvalues -- 15.24491 15.86892 16.25986 17.47816 17.56775 Alpha virt. eigenvalues -- 17.71765 17.95109 18.01588 19.49457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.726541 0.312715 0.502765 0.199868 -0.007969 0.013243 2 H 0.312715 0.370635 -0.033135 -0.007095 0.050383 -0.003039 3 H 0.502765 -0.033135 0.447405 -0.030229 -0.095183 0.004290 4 H 0.199868 -0.007095 -0.030229 0.326981 0.039876 -0.007402 5 O -0.007969 0.050383 -0.095183 0.039876 8.475903 0.100533 6 C 0.013243 -0.003039 0.004290 -0.007402 0.100533 5.561408 7 H 0.005734 -0.001337 0.002910 0.000288 0.005064 0.373314 8 H 0.006088 -0.004047 0.000694 0.005786 -0.008920 0.314388 9 H -0.012389 0.007104 0.002122 -0.009200 -0.036898 0.400404 10 H 0.002694 0.008207 -0.000412 -0.004956 -0.025272 0.005810 11 O 0.012966 0.003822 0.002727 0.000804 -0.103032 -0.006896 12 O -0.002351 -0.003788 0.002642 -0.001504 0.002513 0.011029 13 C -0.003509 -0.002996 0.000727 0.000950 -0.012847 -0.005092 14 C -0.005301 0.004090 -0.001218 -0.003199 -0.002541 0.004531 15 H -0.000398 -0.000113 -0.000034 -0.000202 0.000774 -0.000114 16 H 0.005036 0.003942 -0.000042 -0.002436 -0.003916 0.001549 17 H -0.001474 0.000036 -0.000128 -0.001235 -0.001277 0.001607 18 C -0.019117 0.000425 -0.000943 -0.008641 0.015569 0.002869 19 H 0.002945 -0.002374 0.000723 -0.002885 -0.000421 0.001451 20 H 0.001578 -0.019191 0.000348 0.010858 0.009434 -0.002326 21 H -0.000007 0.004806 -0.000086 -0.003115 -0.003411 0.000777 22 C 0.004083 0.002626 0.000688 -0.001297 -0.004943 -0.003945 23 H 0.000443 0.000045 0.000024 0.000025 0.000324 -0.000418 24 H 0.000319 0.000200 0.000018 0.000089 0.000287 -0.000482 25 H 0.000272 0.000139 0.000063 0.000018 -0.000446 -0.000204 7 8 9 10 11 12 1 C 0.005734 0.006088 -0.012389 0.002694 0.012966 -0.002351 2 H -0.001337 -0.004047 0.007104 0.008207 0.003822 -0.003788 3 H 0.002910 0.000694 0.002122 -0.000412 0.002727 0.002642 4 H 0.000288 0.005786 -0.009200 -0.004956 0.000804 -0.001504 5 O 0.005064 -0.008920 -0.036898 -0.025272 -0.103032 0.002513 6 C 0.373314 0.314388 0.400404 0.005810 -0.006896 0.011029 7 H 0.325497 0.014118 -0.015528 -0.002328 0.020296 0.000922 8 H 0.014118 0.282960 -0.002931 0.001162 0.002747 -0.004779 9 H -0.015528 -0.002931 0.380651 0.002771 -0.003764 0.002214 10 H -0.002328 0.001162 0.002771 0.570164 0.065998 0.023296 11 O 0.020296 0.002747 -0.003764 0.065998 8.899442 -0.267685 12 O 0.000922 -0.004779 0.002214 0.023296 -0.267685 8.949796 13 C 0.000127 0.000411 -0.000445 -0.029185 -0.085389 -0.273614 14 C 0.000309 -0.000175 0.000498 0.002048 0.023087 0.029942 15 H -0.000042 0.000225 -0.000065 0.000105 0.000733 -0.001233 16 H 0.000032 -0.000736 0.001107 0.001804 0.001510 0.012804 17 H 0.000194 -0.000398 0.000138 0.000614 -0.003909 0.016340 18 C 0.000472 -0.000160 -0.000313 0.017332 -0.017798 0.085559 19 H 0.000228 0.000114 0.000203 -0.006248 0.010535 0.011224 20 H -0.000355 0.001482 -0.000870 -0.003640 -0.029786 0.019530 21 H 0.000144 -0.000663 0.000123 0.002556 0.015217 -0.010987 22 C -0.000466 0.000222 0.000223 0.002630 0.000043 -0.050608 23 H -0.000081 0.000035 -0.000023 0.000629 0.001521 -0.002080 24 H -0.000044 -0.000070 -0.000009 0.001883 -0.010968 0.003676 25 H 0.000004 0.000096 0.000004 -0.000984 0.002742 -0.004295 13 14 15 16 17 18 1 C -0.003509 -0.005301 -0.000398 0.005036 -0.001474 -0.019117 2 H -0.002996 0.004090 -0.000113 0.003942 0.000036 0.000425 3 H 0.000727 -0.001218 -0.000034 -0.000042 -0.000128 -0.000943 4 H 0.000950 -0.003199 -0.000202 -0.002436 -0.001235 -0.008641 5 O -0.012847 -0.002541 0.000774 -0.003916 -0.001277 0.015569 6 C -0.005092 0.004531 -0.000114 0.001549 0.001607 0.002869 7 H 0.000127 0.000309 -0.000042 0.000032 0.000194 0.000472 8 H 0.000411 -0.000175 0.000225 -0.000736 -0.000398 -0.000160 9 H -0.000445 0.000498 -0.000065 0.001107 0.000138 -0.000313 10 H -0.029185 0.002048 0.000105 0.001804 0.000614 0.017332 11 O -0.085389 0.023087 0.000733 0.001510 -0.003909 -0.017798 12 O -0.273614 0.029942 -0.001233 0.012804 0.016340 0.085559 13 C 5.581403 -0.535513 -0.023967 -0.110469 -0.058334 -0.229574 14 C -0.535513 6.734404 0.447337 0.408917 0.457119 -0.007345 15 H -0.023967 0.447337 0.354788 -0.001964 -0.003549 -0.007329 16 H -0.110469 0.408917 -0.001964 0.386438 0.008637 -0.041216 17 H -0.058334 0.457119 -0.003549 0.008637 0.417931 0.023813 18 C -0.229574 -0.007345 -0.007329 -0.041216 0.023813 6.401494 19 H -0.020727 0.033390 0.002771 -0.003700 0.006573 0.408006 20 H 0.078618 -0.125714 -0.005215 -0.036857 -0.005933 0.303998 21 H -0.098393 0.056021 -0.004294 0.013651 0.002895 0.467410 22 C -0.463376 -0.133273 -0.024233 0.031324 -0.085082 -0.064689 23 H -0.066517 -0.043721 -0.005407 0.000109 -0.018553 0.000413 24 H -0.051417 0.008349 0.000424 0.002991 -0.003471 -0.034677 25 H -0.025673 -0.020626 -0.002603 0.002751 -0.007586 -0.012891 19 20 21 22 23 24 1 C 0.002945 0.001578 -0.000007 0.004083 0.000443 0.000319 2 H -0.002374 -0.019191 0.004806 0.002626 0.000045 0.000200 3 H 0.000723 0.000348 -0.000086 0.000688 0.000024 0.000018 4 H -0.002885 0.010858 -0.003115 -0.001297 0.000025 0.000089 5 O -0.000421 0.009434 -0.003411 -0.004943 0.000324 0.000287 6 C 0.001451 -0.002326 0.000777 -0.003945 -0.000418 -0.000482 7 H 0.000228 -0.000355 0.000144 -0.000466 -0.000081 -0.000044 8 H 0.000114 0.001482 -0.000663 0.000222 0.000035 -0.000070 9 H 0.000203 -0.000870 0.000123 0.000223 -0.000023 -0.000009 10 H -0.006248 -0.003640 0.002556 0.002630 0.000629 0.001883 11 O 0.010535 -0.029786 0.015217 0.000043 0.001521 -0.010968 12 O 0.011224 0.019530 -0.010987 -0.050608 -0.002080 0.003676 13 C -0.020727 0.078618 -0.098393 -0.463376 -0.066517 -0.051417 14 C 0.033390 -0.125714 0.056021 -0.133273 -0.043721 0.008349 15 H 0.002771 -0.005215 -0.004294 -0.024233 -0.005407 0.000424 16 H -0.003700 -0.036857 0.013651 0.031324 0.000109 0.002991 17 H 0.006573 -0.005933 0.002895 -0.085082 -0.018553 -0.003471 18 C 0.408006 0.303998 0.467410 -0.064689 0.000413 -0.034677 19 H 0.434667 0.025488 -0.053884 -0.105540 -0.008907 -0.020661 20 H 0.025488 0.593535 -0.163356 0.011822 0.002813 -0.005266 21 H -0.053884 -0.163356 0.650798 0.017035 0.002028 0.007408 22 C -0.105540 0.011822 0.017035 6.999702 0.506562 0.438226 23 H -0.008907 0.002813 0.002028 0.506562 0.386182 0.016737 24 H -0.020661 -0.005266 0.007408 0.438226 0.016737 0.350400 25 H -0.002426 0.004273 -0.010660 0.433556 0.007908 -0.001860 25 1 C 0.000272 2 H 0.000139 3 H 0.000063 4 H 0.000018 5 O -0.000446 6 C -0.000204 7 H 0.000004 8 H 0.000096 9 H 0.000004 10 H -0.000984 11 O 0.002742 12 O -0.004295 13 C -0.025673 14 C -0.020626 15 H -0.002603 16 H 0.002751 17 H -0.007586 18 C -0.012891 19 H -0.002426 20 H 0.004273 21 H -0.010660 22 C 0.433556 23 H 0.007908 24 H -0.001860 25 H 0.366172 Mulliken charges: 1 1 C -0.744774 2 H 0.307938 3 H 0.193262 4 H 0.497852 5 O -0.393584 6 C -0.767287 7 H 0.270528 8 H 0.392351 9 H 0.284872 10 H 0.363323 11 O -0.534964 12 O -0.548565 13 C 2.434800 14 C -1.331416 15 H 0.273606 16 H 0.318733 17 H 0.255032 18 C -1.282664 19 H 0.289455 20 H 0.334729 21 H 0.107987 22 C -1.511289 23 H 0.219903 24 H 0.297916 25 H 0.272256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.254279 5 O -0.393584 6 C 0.180464 11 O -0.171641 12 O -0.548565 13 C 2.434800 14 C -0.484045 18 C -0.550493 22 C -0.721214 APT charges: 1 1 C 0.433224 2 H 0.005003 3 H -0.045975 4 H -0.023648 5 O -0.784334 6 C 0.453975 7 H 0.007362 8 H -0.017535 9 H -0.042532 10 H 0.401845 11 O -0.415917 12 O -0.384518 13 C 0.503856 14 C -0.000023 15 H -0.003776 16 H -0.010144 17 H -0.001367 18 C -0.035797 19 H 0.010222 20 H -0.015879 21 H -0.004235 22 C -0.025376 23 H -0.008509 24 H 0.012057 25 H -0.007979 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.368605 5 O -0.784334 6 C 0.401270 11 O -0.014072 12 O -0.384518 13 C 0.503856 14 C -0.015309 18 C -0.045689 22 C -0.029809 Electronic spatial extent (au): = 1757.2101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8263 Y= 2.2098 Z= 0.6851 Tot= 2.4567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2689 YY= -58.8337 ZZ= -58.7045 XY= 0.3622 XZ= -2.2252 YZ= -1.1823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0001 YY= -2.5646 ZZ= -2.4354 XY= 0.3622 XZ= -2.2252 YZ= -1.1823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3106 YYY= -3.8880 ZZZ= -2.8345 XYY= -10.3581 XXY= -0.5314 XXZ= 8.7653 XZZ= -3.6198 YZZ= -2.4730 YYZ= 0.0047 XYZ= 1.4228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1571.2511 YYYY= -416.5240 ZZZZ= -305.2327 XXXY= 9.3583 XXXZ= -25.5090 YYYX= 2.3080 YYYZ= -1.2696 ZZZX= 7.1596 ZZZY= 0.0557 XXYY= -317.9833 XXZZ= -326.2793 YYZZ= -119.6792 XXYZ= -8.6710 YYXZ= 4.1396 ZZXY= -2.3276 N-N= 5.226401477701D+02 E-N=-2.129667101309D+03 KE= 4.610844131132D+02 Exact polarizability: 103.564 1.203 92.776 0.417 0.122 88.638 Approx polarizability: 98.771 2.394 98.421 1.318 2.317 98.655 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -3.2530 -0.0003 0.0001 0.0003 3.8022 10.2994 Low frequencies --- 35.5441 38.5840 61.9324 Diagonal vibrational polarizability: 77.7657428 33.0287480 23.3567197 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 -- 35.5175 38.5375 61.9216 Red. masses -- 2.6923 3.1608 4.4208 Frc consts -- 0.0020 0.0028 0.0100 IR Inten -- 2.6986 0.9712 1.2378 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.19 -0.03 -0.02 -0.15 0.08 0.13 0.04 2 1 0.00 0.11 0.20 -0.15 -0.13 -0.24 0.06 0.19 0.06 3 1 0.14 0.02 0.36 -0.01 -0.01 -0.10 0.06 0.06 0.07 4 1 0.19 -0.15 0.13 0.05 0.10 -0.25 0.07 0.12 0.05 5 8 -0.01 0.03 0.01 -0.01 -0.05 0.05 0.15 0.13 -0.03 6 6 0.05 -0.09 -0.03 0.19 0.09 0.20 0.19 0.05 -0.05 7 1 -0.04 -0.06 -0.16 0.18 0.06 0.35 0.23 0.06 -0.10 8 1 0.14 -0.25 -0.08 0.31 0.21 0.07 0.19 0.05 -0.06 9 1 0.11 -0.07 0.11 0.22 0.10 0.30 0.17 0.00 -0.03 10 1 -0.02 0.02 -0.10 -0.03 -0.02 -0.11 0.08 -0.07 -0.07 11 8 -0.02 0.03 -0.07 0.00 0.04 -0.16 0.01 -0.18 0.04 12 8 -0.06 0.05 -0.07 -0.05 -0.02 -0.09 0.00 -0.17 0.03 13 6 -0.02 0.01 -0.02 -0.03 -0.01 0.01 -0.09 -0.02 0.00 14 6 -0.12 0.09 -0.03 -0.12 -0.06 0.07 -0.15 0.03 -0.01 15 1 -0.08 0.05 0.01 -0.10 -0.06 0.15 -0.23 0.14 -0.02 16 1 -0.13 0.15 -0.16 -0.14 -0.06 0.03 -0.23 -0.07 0.00 17 1 -0.22 0.14 0.04 -0.18 -0.09 0.05 -0.05 0.06 -0.01 18 6 0.09 -0.06 -0.12 0.05 0.03 0.03 -0.24 -0.06 0.00 19 1 0.18 -0.12 -0.12 0.12 0.06 -0.02 -0.21 -0.11 0.01 20 1 0.06 -0.04 -0.24 0.01 0.01 0.00 -0.30 -0.14 0.02 21 1 0.12 -0.08 -0.06 0.06 0.04 0.12 -0.30 0.03 -0.02 22 6 0.00 -0.05 0.14 0.00 0.00 0.05 0.02 0.11 -0.02 23 1 -0.07 0.01 0.22 -0.05 -0.02 0.04 0.14 0.14 -0.02 24 1 0.05 -0.12 0.16 0.06 0.03 0.02 0.05 0.06 0.00 25 1 0.02 -0.08 0.16 0.01 0.01 0.13 -0.06 0.22 -0.06 4 5 6 A A A Frequencies -- 78.0834 93.9391 143.1205 Red. masses -- 2.6090 2.6678 1.9796 Frc consts -- 0.0094 0.0139 0.0239 IR Inten -- 0.1729 4.6982 4.6355 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 -0.01 0.10 -0.04 -0.05 0.02 0.00 0.02 2 1 0.40 -0.20 -0.01 -0.05 -0.01 -0.09 0.23 -0.03 0.09 3 1 0.37 0.11 -0.06 0.18 0.01 0.16 -0.10 -0.07 -0.26 4 1 0.30 -0.21 0.00 0.26 -0.14 -0.17 -0.21 0.11 0.20 5 8 0.01 -0.07 0.04 -0.02 -0.02 -0.10 0.19 -0.03 0.06 6 6 -0.15 0.07 0.05 0.18 -0.06 -0.04 0.02 -0.02 0.00 7 1 -0.38 0.08 0.08 0.01 -0.03 -0.10 0.37 -0.07 0.08 8 1 -0.14 -0.06 0.06 0.39 -0.21 -0.20 -0.25 0.25 0.19 9 1 -0.07 0.29 0.02 0.30 0.02 0.22 -0.18 -0.25 -0.33 10 1 -0.04 -0.13 0.02 -0.03 0.01 0.00 -0.01 -0.04 -0.04 11 8 0.02 -0.03 -0.04 -0.05 0.00 0.11 0.00 -0.01 0.00 12 8 -0.02 -0.01 -0.03 -0.08 0.11 0.05 -0.08 0.08 -0.03 13 6 -0.03 0.03 -0.01 -0.04 0.03 0.01 -0.04 0.02 -0.01 14 6 -0.06 0.00 0.01 0.07 -0.02 0.01 -0.02 -0.01 -0.01 15 1 -0.09 0.06 0.02 0.06 -0.03 -0.05 -0.03 0.00 -0.01 16 1 -0.09 -0.05 0.04 0.10 -0.02 0.09 -0.02 -0.02 0.02 17 1 -0.01 -0.01 -0.01 0.12 -0.05 -0.03 0.00 -0.02 -0.03 18 6 -0.04 0.05 0.01 -0.02 0.07 0.04 0.02 0.04 -0.01 19 1 -0.11 0.07 0.03 -0.20 0.10 0.09 -0.09 0.06 0.02 20 1 0.01 0.09 0.05 0.11 0.18 0.12 0.13 0.14 0.02 21 1 -0.03 0.00 -0.03 0.02 -0.06 -0.07 0.07 -0.08 -0.08 22 6 -0.01 0.06 -0.03 -0.14 -0.04 -0.05 -0.10 -0.05 0.00 23 1 -0.02 0.03 -0.06 -0.21 -0.11 -0.10 -0.23 -0.12 -0.04 24 1 0.02 0.10 -0.06 -0.17 0.05 -0.09 -0.07 0.05 -0.07 25 1 -0.01 0.09 0.02 -0.09 -0.11 0.00 -0.03 -0.11 0.11 7 8 9 A A A Frequencies -- 185.0090 206.2943 226.0837 Red. masses -- 1.2225 1.0515 2.2362 Frc consts -- 0.0247 0.0264 0.0673 IR Inten -- 1.9236 0.3813 3.9208 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.02 0.04 -0.01 0.00 0.05 -0.02 -0.02 2 1 0.10 -0.04 0.00 -0.34 0.05 -0.12 0.20 -0.07 0.01 3 1 0.04 0.00 -0.07 0.15 -0.02 0.42 0.04 0.03 -0.16 4 1 0.01 -0.02 0.02 0.36 -0.07 -0.27 -0.04 -0.04 0.06 5 8 0.04 -0.02 0.00 -0.03 0.00 -0.01 0.01 -0.02 -0.01 6 6 0.02 -0.02 -0.01 -0.02 0.01 -0.01 0.04 -0.03 -0.01 7 1 0.08 -0.02 0.01 0.36 -0.05 0.12 0.13 -0.04 0.01 8 1 -0.02 0.04 0.02 -0.20 0.34 0.10 0.01 0.04 0.00 9 1 -0.01 -0.05 -0.06 -0.20 -0.26 -0.22 0.00 -0.10 -0.03 10 1 -0.05 0.08 0.04 0.00 0.01 0.01 -0.11 0.24 0.10 11 8 -0.05 0.07 -0.01 -0.01 0.00 0.00 -0.11 0.20 -0.06 12 8 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.05 13 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.03 0.03 14 6 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.02 15 1 0.22 -0.30 0.07 -0.01 0.01 0.00 -0.23 0.40 -0.19 16 1 0.18 0.27 -0.15 -0.01 -0.02 0.01 -0.15 -0.27 0.17 17 1 -0.31 0.00 0.08 0.02 0.00 0.00 0.48 0.10 -0.08 18 6 -0.03 0.00 0.02 0.00 0.00 0.00 -0.07 -0.08 0.01 19 1 0.19 -0.01 -0.07 -0.01 0.00 0.00 -0.18 -0.11 0.07 20 1 -0.21 -0.16 -0.05 0.00 0.01 0.00 0.00 -0.03 0.06 21 1 -0.10 0.18 0.19 0.00 -0.01 0.00 -0.07 -0.12 -0.11 22 6 -0.03 -0.01 -0.01 0.01 0.01 0.00 0.02 -0.03 0.04 23 1 0.23 0.18 0.11 0.01 0.00 -0.01 0.04 0.00 0.07 24 1 -0.20 -0.23 0.17 0.01 0.01 -0.01 0.01 -0.06 0.06 25 1 -0.13 0.03 -0.36 0.00 0.01 0.00 0.01 -0.02 0.01 10 11 12 A A A Frequencies -- 257.5505 259.3855 275.7385 Red. masses -- 1.1651 1.0470 1.8234 Frc consts -- 0.0455 0.0415 0.0817 IR Inten -- 0.3821 0.2696 11.8648 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.05 0.01 -0.02 2 1 0.06 -0.01 0.01 0.00 -0.01 -0.01 -0.46 0.07 -0.15 3 1 0.01 0.02 -0.04 0.02 -0.01 0.01 -0.05 -0.18 0.31 4 1 -0.02 -0.02 0.02 0.02 0.00 -0.02 0.18 0.15 -0.27 5 8 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.14 -0.02 0.05 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 0.01 -0.01 7 1 0.05 -0.01 0.01 -0.02 0.00 0.00 -0.38 0.06 -0.11 8 1 0.01 0.03 0.00 0.00 -0.01 0.00 -0.03 -0.27 0.01 9 1 0.00 -0.04 0.00 0.00 0.02 -0.01 0.06 0.28 0.00 10 1 -0.02 0.06 0.04 0.00 0.02 0.01 0.04 -0.01 -0.03 11 8 -0.02 0.05 -0.01 -0.01 0.02 0.01 0.07 0.04 -0.08 12 8 0.03 -0.04 0.02 0.00 0.01 0.02 -0.01 -0.01 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.02 14 6 0.01 0.01 -0.01 0.02 0.01 -0.02 0.05 0.04 -0.02 15 1 0.23 -0.31 0.07 -0.01 0.05 -0.05 0.07 -0.01 -0.10 16 1 0.18 0.31 -0.19 0.00 -0.03 0.02 0.10 0.09 -0.01 17 1 -0.35 0.02 0.09 0.08 0.02 -0.02 0.07 0.07 0.01 18 6 -0.05 -0.03 -0.01 -0.02 -0.01 0.00 -0.07 -0.01 0.03 19 1 -0.26 -0.06 0.09 0.40 -0.03 -0.16 -0.16 -0.02 0.07 20 1 0.09 0.08 0.07 -0.34 -0.29 -0.15 -0.03 0.01 0.08 21 1 -0.03 -0.16 -0.20 -0.12 0.30 0.33 -0.09 -0.03 -0.06 22 6 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.06 -0.05 0.04 23 1 -0.20 -0.16 -0.11 -0.27 -0.21 -0.14 -0.10 -0.03 0.07 24 1 0.21 0.25 -0.18 0.13 0.23 -0.20 -0.08 -0.07 0.06 25 1 0.12 0.00 0.35 0.09 -0.07 0.32 -0.03 -0.10 0.02 13 14 15 A A A Frequencies -- 293.9203 351.3314 371.2777 Red. masses -- 2.8416 2.4785 2.8195 Frc consts -- 0.1446 0.1802 0.2290 IR Inten -- 10.1856 2.0499 2.3202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 2 1 0.28 -0.01 0.14 0.00 0.00 0.01 0.03 0.01 0.03 3 1 0.03 0.14 -0.14 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 -0.12 -0.14 0.20 0.00 0.00 0.01 -0.02 -0.03 0.04 5 8 -0.14 0.03 -0.04 0.01 0.00 0.00 -0.02 0.00 -0.01 6 6 0.02 0.03 0.02 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.24 -0.01 0.12 -0.01 0.01 0.01 0.01 0.01 0.03 8 1 0.02 0.25 -0.02 -0.01 0.01 0.00 0.01 0.05 -0.01 9 1 -0.05 -0.15 0.02 0.00 0.02 -0.01 0.00 0.01 0.01 10 1 0.15 -0.16 -0.18 -0.02 -0.05 -0.07 0.13 0.00 -0.02 11 8 0.20 -0.04 -0.11 0.00 0.00 0.00 0.18 0.10 0.00 12 8 -0.03 -0.01 -0.02 -0.09 0.13 -0.05 0.03 0.05 0.08 13 6 -0.02 0.00 0.03 -0.02 0.03 -0.01 0.02 0.03 0.06 14 6 0.11 0.07 -0.04 0.12 -0.16 0.04 -0.08 -0.03 0.13 15 1 0.12 0.02 -0.21 0.14 -0.20 0.04 -0.09 0.02 0.31 16 1 0.19 0.14 -0.01 0.21 -0.18 0.29 -0.16 -0.11 0.10 17 1 0.19 0.13 0.00 0.18 -0.34 -0.14 -0.16 -0.11 0.08 18 6 -0.11 0.02 0.07 -0.10 -0.08 -0.09 -0.01 -0.15 -0.10 19 1 -0.11 0.04 0.06 -0.08 -0.24 -0.01 0.03 -0.39 0.01 20 1 -0.15 -0.07 0.15 -0.20 -0.15 -0.15 -0.05 -0.10 -0.29 21 1 -0.17 0.11 0.06 -0.19 0.01 -0.20 -0.03 -0.19 -0.23 22 6 -0.08 -0.08 0.08 0.09 0.10 0.10 -0.10 0.00 -0.13 23 1 -0.14 -0.02 0.16 0.15 0.19 0.18 -0.02 -0.11 -0.26 24 1 -0.11 -0.15 0.13 0.26 -0.02 0.11 -0.31 0.14 -0.14 25 1 -0.04 -0.17 0.04 0.02 0.23 0.15 -0.10 -0.04 -0.25 16 17 18 A A A Frequencies -- 418.5114 429.1164 475.6996 Red. masses -- 2.3428 2.3368 2.9434 Frc consts -- 0.2418 0.2535 0.3924 IR Inten -- 0.8615 3.2256 6.5062 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.06 0.12 -0.14 0.00 0.01 -0.01 2 1 0.00 -0.01 -0.01 0.05 -0.20 -0.28 -0.01 -0.01 -0.02 3 1 0.02 0.01 0.00 0.12 0.30 -0.24 0.01 0.01 0.00 4 1 0.02 0.00 -0.02 0.14 0.28 -0.25 0.02 0.02 -0.02 5 8 0.00 0.00 0.00 -0.05 0.09 0.15 0.00 0.00 0.01 6 6 0.00 -0.01 0.00 -0.03 -0.18 0.01 0.00 -0.01 0.00 7 1 0.01 -0.01 -0.01 0.09 -0.13 -0.31 0.00 -0.01 -0.01 8 1 0.00 -0.01 0.00 -0.07 -0.37 0.07 -0.01 -0.02 0.01 9 1 0.00 -0.02 0.00 -0.09 -0.40 0.09 -0.01 -0.02 0.00 10 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.00 -0.05 -0.12 11 8 0.02 0.04 0.06 0.03 -0.02 -0.01 0.01 0.00 0.00 12 8 0.12 0.08 -0.04 0.00 0.00 0.00 -0.13 0.17 -0.05 13 6 0.10 0.03 -0.11 -0.01 0.01 0.01 0.08 -0.13 0.04 14 6 -0.10 -0.07 -0.01 0.01 0.00 0.01 -0.04 0.06 -0.02 15 1 -0.11 0.02 0.28 0.01 -0.01 0.00 -0.09 0.13 -0.05 16 1 -0.24 -0.19 -0.08 0.02 0.00 0.03 -0.14 0.08 -0.29 17 1 -0.24 -0.17 -0.07 0.02 -0.01 0.00 -0.08 0.27 0.18 18 6 -0.12 0.08 -0.01 0.00 0.00 -0.01 -0.02 -0.11 0.16 19 1 -0.24 0.12 0.01 0.02 -0.02 -0.01 -0.13 -0.07 0.18 20 1 -0.17 -0.09 0.21 -0.01 0.00 -0.04 -0.06 -0.25 0.36 21 1 -0.27 0.26 -0.13 0.00 -0.01 -0.01 -0.14 0.02 0.07 22 6 0.04 -0.14 0.04 -0.02 0.01 0.00 0.15 -0.06 -0.11 23 1 -0.18 -0.05 0.18 -0.02 0.01 0.00 0.36 -0.15 -0.24 24 1 0.02 -0.25 0.11 -0.03 0.01 0.01 0.16 0.04 -0.17 25 1 0.15 -0.34 0.04 -0.01 0.00 -0.01 0.04 0.13 -0.12 19 20 21 A A A Frequencies -- 546.6796 715.7515 764.9286 Red. masses -- 3.4238 1.0420 3.8628 Frc consts -- 0.6029 0.3145 1.3317 IR Inten -- 4.4515 87.4753 1.7316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 3 1 0.00 0.01 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 5 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.02 0.00 -0.02 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 0.01 -0.03 0.01 0.00 0.00 0.00 10 1 0.11 -0.01 0.01 -0.40 -0.64 0.65 -0.04 -0.11 -0.04 11 8 0.17 0.14 0.06 0.01 0.01 -0.03 0.01 0.00 -0.04 12 8 -0.05 0.01 0.16 0.01 0.01 0.00 -0.16 -0.07 0.14 13 6 -0.15 -0.12 -0.07 -0.01 0.00 0.00 -0.03 -0.02 0.01 14 6 -0.10 -0.13 -0.21 0.00 0.00 0.00 0.04 0.08 0.17 15 1 -0.10 -0.14 -0.24 0.00 0.00 -0.01 0.05 0.10 0.21 16 1 -0.09 -0.13 -0.20 0.00 0.00 0.00 0.05 0.08 0.19 17 1 -0.09 -0.13 -0.21 0.00 0.00 0.00 0.04 0.09 0.19 18 6 0.02 0.03 0.00 0.00 0.00 0.00 -0.07 0.18 -0.20 19 1 0.04 0.33 -0.16 0.00 -0.01 0.01 -0.04 0.27 -0.26 20 1 0.15 0.15 0.07 -0.01 -0.02 0.01 -0.03 0.25 -0.23 21 1 0.18 -0.11 0.26 0.00 0.01 0.02 -0.02 0.15 -0.12 22 6 0.03 0.01 0.01 0.00 0.00 0.00 0.19 -0.19 -0.08 23 1 0.17 0.11 0.08 0.01 0.00 0.00 0.28 -0.18 -0.10 24 1 0.33 -0.12 -0.02 0.01 0.00 0.00 0.29 -0.21 -0.11 25 1 -0.10 0.28 0.14 -0.01 0.01 0.00 0.16 -0.10 -0.05 22 23 24 A A A Frequencies -- 896.7603 929.2010 938.0362 Red. masses -- 2.8086 1.6237 1.5615 Frc consts -- 1.3307 0.8260 0.8095 IR Inten -- 18.8777 0.0511 0.7080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.10 0.09 -0.01 -0.02 -0.01 0.00 0.01 -0.01 11 8 0.02 0.03 0.08 0.00 0.00 0.00 -0.01 -0.01 -0.02 12 8 0.16 0.06 -0.17 -0.01 0.01 -0.01 0.01 0.01 0.01 13 6 -0.17 -0.12 0.02 -0.07 0.09 -0.03 0.00 -0.04 -0.10 14 6 -0.05 0.01 0.15 -0.03 0.06 -0.01 0.09 0.08 0.07 15 1 -0.03 -0.15 -0.41 0.07 -0.08 0.06 0.08 0.21 0.51 16 1 0.22 0.27 0.26 0.10 0.05 0.31 -0.11 -0.12 0.01 17 1 0.25 0.22 0.27 -0.02 -0.20 -0.27 -0.15 -0.05 0.00 18 6 -0.07 0.00 -0.04 -0.05 -0.08 0.10 -0.01 -0.09 -0.01 19 1 0.01 0.17 -0.16 0.16 -0.06 0.01 -0.05 0.30 -0.20 20 1 0.03 0.14 -0.10 0.07 0.17 -0.15 0.13 -0.07 0.26 21 1 0.08 -0.15 0.17 0.19 -0.36 0.33 0.07 -0.10 0.27 22 6 -0.01 -0.07 -0.01 0.11 -0.01 -0.08 -0.09 0.01 -0.03 23 1 0.17 -0.07 -0.05 -0.21 0.07 0.09 -0.05 0.20 0.14 24 1 0.17 -0.07 -0.07 0.02 -0.19 0.05 0.27 -0.16 -0.05 25 1 -0.14 0.17 0.05 0.31 -0.37 -0.08 -0.16 0.23 0.18 25 26 27 A A A Frequencies -- 957.0438 969.1034 1025.0519 Red. masses -- 3.9711 1.2055 6.8710 Frc consts -- 2.1430 0.6670 4.2536 IR Inten -- 36.9326 0.0960 1.3884 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.29 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.06 0.57 0.10 0.00 0.01 0.00 0.00 0.01 0.00 3 1 0.00 0.11 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 -0.01 0.11 0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.05 -0.11 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.10 -0.19 0.23 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.18 -0.24 0.49 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 -0.05 -0.01 0.14 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 0.02 0.05 -0.03 0.00 0.00 0.00 -0.04 -0.25 0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.21 0.30 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.24 -0.27 -0.29 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 -0.07 14 6 0.00 0.01 -0.01 0.04 -0.06 0.02 0.03 0.05 0.04 15 1 0.01 0.00 0.03 -0.08 0.12 -0.03 0.05 0.04 0.12 16 1 0.00 -0.01 0.02 -0.12 -0.05 -0.35 0.07 0.06 0.14 17 1 -0.01 -0.03 -0.03 -0.01 0.22 0.30 0.04 0.01 0.00 18 6 0.00 0.00 0.00 -0.01 0.05 0.06 0.10 -0.03 0.00 19 1 -0.01 0.01 -0.01 0.14 -0.32 0.19 -0.13 -0.02 0.09 20 1 0.00 -0.01 0.02 -0.10 0.15 -0.34 -0.02 -0.30 0.30 21 1 0.00 0.01 0.01 0.03 -0.10 -0.11 -0.14 0.26 -0.20 22 6 0.01 0.00 0.00 -0.03 0.00 -0.08 0.00 0.05 -0.05 23 1 0.00 -0.02 -0.01 -0.18 0.26 0.22 -0.22 0.17 0.13 24 1 -0.03 0.02 0.01 0.30 -0.30 -0.01 0.06 -0.13 0.03 25 1 0.01 -0.02 -0.01 0.02 0.01 0.16 0.12 -0.13 0.02 28 29 30 A A A Frequencies -- 1049.0131 1061.1879 1132.9957 Red. masses -- 1.4208 1.5249 1.7097 Frc consts -- 0.9212 1.0118 1.2931 IR Inten -- 1.0310 1.8765 37.1555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.11 0.10 2 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.44 -0.14 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.34 -0.12 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.28 -0.10 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.10 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.14 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.14 0.43 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.28 -0.16 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.29 -0.19 10 1 0.01 0.03 0.00 0.01 0.01 -0.04 0.00 0.00 0.00 11 8 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 0.00 0.00 0.00 12 8 0.03 -0.01 0.02 0.00 0.02 0.08 0.00 0.00 0.00 13 6 -0.04 0.05 -0.02 0.01 -0.01 -0.05 0.00 0.00 0.00 14 6 -0.05 0.07 -0.02 -0.07 -0.03 0.07 0.00 0.00 0.00 15 1 0.06 -0.10 0.01 -0.06 -0.15 -0.36 0.00 0.00 0.00 16 1 0.11 0.07 0.35 0.16 0.21 0.13 0.00 0.00 0.01 17 1 0.00 -0.20 -0.29 0.21 0.14 0.17 0.00 0.00 0.00 18 6 0.09 0.03 0.05 0.07 -0.05 -0.04 0.00 0.00 0.00 19 1 -0.03 -0.30 0.27 -0.15 0.12 -0.03 0.00 0.00 0.00 20 1 -0.10 -0.17 0.03 0.04 -0.27 0.34 0.00 0.00 0.00 21 1 -0.11 0.18 -0.28 -0.09 0.20 -0.08 -0.01 0.01 0.00 22 6 -0.04 -0.09 -0.04 0.01 0.07 -0.07 0.00 0.00 0.00 23 1 0.21 0.03 0.02 -0.35 0.25 0.19 0.00 0.00 0.00 24 1 0.36 -0.16 -0.14 0.03 -0.19 0.07 0.00 0.00 0.00 25 1 -0.20 0.27 0.15 0.18 -0.20 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1173.5386 1209.1588 1215.5742 Red. masses -- 1.2201 1.3890 2.9689 Frc consts -- 0.9900 1.1965 2.5847 IR Inten -- 0.0414 6.7467 86.7878 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.03 -0.10 -0.01 -0.02 -0.03 -0.18 0.07 2 1 -0.21 0.00 -0.08 0.19 -0.10 0.05 -0.10 -0.49 -0.11 3 1 -0.15 -0.41 -0.15 0.16 0.43 0.12 0.01 0.10 -0.22 4 1 -0.08 0.48 0.06 0.11 -0.42 -0.10 0.10 0.27 -0.14 5 8 0.00 0.00 0.00 0.10 0.02 0.01 0.05 0.24 -0.12 6 6 -0.09 0.01 -0.03 -0.10 -0.01 -0.02 -0.02 -0.16 0.11 7 1 0.19 -0.05 0.10 0.18 -0.06 0.13 -0.21 -0.19 0.38 8 1 0.25 0.16 -0.36 0.27 0.17 -0.37 -0.08 0.21 0.09 9 1 -0.01 -0.16 0.42 0.00 -0.13 0.44 0.09 0.31 -0.19 10 1 0.01 0.01 -0.02 0.00 0.01 0.02 -0.02 -0.04 0.04 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 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1243.2206 1273.8126 1284.0601 Red. masses -- 2.4580 2.6113 1.6033 Frc consts -- 2.2384 2.4965 1.5575 IR Inten -- 61.3322 16.6140 6.7442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.04 0.02 0.12 2 1 -0.01 0.02 0.00 0.00 0.04 0.01 -0.05 -0.49 -0.11 3 1 -0.01 -0.01 0.00 0.01 -0.01 0.02 0.01 0.26 -0.21 4 1 0.00 0.00 0.01 -0.02 -0.01 0.02 0.18 0.23 -0.15 5 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 -0.06 -0.10 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.10 0.08 7 1 0.00 0.00 0.01 -0.01 -0.01 0.03 0.15 0.19 -0.44 8 1 0.00 -0.01 0.00 0.00 0.02 -0.01 0.03 -0.31 0.10 9 1 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.17 -0.29 0.07 10 1 -0.03 -0.07 -0.05 0.01 0.02 -0.02 0.01 0.01 0.01 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.05 -0.03 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 13 6 0.25 0.18 -0.03 -0.20 0.26 -0.09 -0.01 0.01 -0.01 14 6 -0.09 -0.06 0.03 0.07 -0.10 0.03 0.00 -0.01 0.00 15 1 -0.08 -0.15 -0.37 -0.17 0.25 -0.06 -0.01 0.01 0.00 16 1 0.13 0.21 -0.03 -0.05 -0.01 -0.36 0.00 0.00 -0.02 17 1 0.24 0.06 0.05 -0.08 0.18 0.31 0.00 0.01 0.02 18 6 -0.09 -0.05 0.00 0.06 -0.06 -0.01 0.00 -0.01 0.00 19 1 0.15 0.10 -0.17 -0.14 -0.08 0.09 -0.01 0.00 0.00 20 1 0.16 0.19 0.03 0.04 -0.26 0.34 0.00 -0.01 0.01 21 1 0.12 -0.22 0.31 0.02 0.04 0.16 0.00 0.01 0.01 22 6 -0.08 -0.08 0.01 0.04 -0.06 0.05 0.00 0.00 0.00 23 1 0.25 0.06 0.05 0.27 -0.25 -0.19 0.01 -0.01 -0.01 24 1 0.20 0.06 -0.15 0.12 0.08 -0.07 0.01 0.01 0.00 25 1 -0.24 0.28 0.14 0.01 -0.08 -0.19 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1297.4041 1402.6444 1405.5344 Red. masses -- 2.7562 1.3263 1.3293 Frc consts -- 2.7335 1.5374 1.5472 IR Inten -- 13.6965 22.0818 24.8010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 4 1 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.08 0.11 -0.01 -0.02 -0.01 0.01 0.03 0.03 11 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.01 13 6 -0.02 0.10 0.34 -0.02 0.03 -0.04 -0.02 0.03 0.04 14 6 0.02 -0.01 -0.06 0.02 0.01 0.06 -0.02 -0.06 -0.09 15 1 0.00 -0.04 -0.15 -0.03 0.01 -0.24 -0.06 0.14 0.39 16 1 -0.18 -0.17 -0.21 -0.10 -0.02 -0.18 0.24 0.10 0.26 17 1 -0.17 -0.18 -0.19 -0.08 -0.16 -0.10 0.07 0.29 0.23 18 6 0.01 -0.06 -0.09 0.03 -0.09 0.10 0.01 -0.01 -0.01 19 1 -0.18 0.31 -0.20 0.00 0.44 -0.19 -0.05 0.01 0.00 20 1 0.15 0.01 0.14 0.05 0.20 -0.41 0.04 0.02 0.01 21 1 -0.11 0.24 0.12 -0.29 0.24 -0.35 -0.03 0.07 0.05 22 6 -0.02 -0.02 -0.11 0.04 -0.04 0.00 0.08 -0.07 -0.04 23 1 0.05 0.18 0.09 -0.15 0.03 0.10 -0.26 0.16 0.25 24 1 0.26 -0.32 -0.02 -0.14 0.12 -0.02 -0.37 0.15 -0.01 25 1 0.12 -0.11 0.24 -0.10 0.19 -0.03 -0.15 0.38 0.16 40 41 42 A A A Frequencies -- 1427.2667 1467.3889 1473.6072 Red. masses -- 1.2381 1.1184 1.0462 Frc consts -- 1.4860 1.4188 1.3386 IR Inten -- 14.1932 0.7962 0.9290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.07 -0.01 -0.01 -0.01 0.00 2 1 -0.01 -0.01 0.00 -0.02 0.36 0.16 0.08 0.03 0.05 3 1 0.01 0.01 0.01 0.21 0.38 0.03 0.00 -0.01 0.02 4 1 -0.01 0.01 0.01 -0.09 0.41 -0.04 0.04 0.06 -0.06 5 8 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.03 0.05 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.14 0.05 -0.35 -0.01 0.01 -0.03 8 1 0.00 0.00 0.00 0.25 0.19 -0.24 0.02 0.03 -0.02 9 1 0.00 0.00 0.00 -0.01 0.25 -0.31 0.00 0.01 -0.02 10 1 -0.01 -0.03 -0.04 0.00 0.01 0.03 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.04 0.07 0.00 0.00 0.00 -0.02 0.03 -0.01 15 1 0.03 -0.08 -0.37 0.00 0.01 0.01 0.22 -0.32 0.08 16 1 -0.22 -0.12 -0.22 0.01 0.01 -0.01 -0.20 -0.20 -0.02 17 1 -0.14 -0.25 -0.18 0.01 0.00 0.00 0.21 0.14 0.06 18 6 -0.01 0.05 -0.05 0.00 0.00 0.00 0.00 -0.03 -0.02 19 1 -0.03 -0.25 0.12 -0.02 0.04 -0.01 -0.08 -0.18 0.11 20 1 -0.06 -0.14 0.22 -0.05 -0.04 -0.03 0.23 0.23 -0.03 21 1 0.18 -0.15 0.20 0.02 -0.04 -0.02 -0.12 0.29 0.24 22 6 0.07 -0.05 -0.03 0.00 0.00 0.00 0.02 0.00 0.03 23 1 -0.26 0.09 0.19 0.02 0.02 0.01 -0.31 -0.10 0.00 24 1 -0.31 0.12 0.01 -0.01 0.01 0.00 0.25 0.01 -0.07 25 1 -0.14 0.33 0.08 0.01 -0.01 0.02 -0.14 0.10 -0.39 43 44 45 A A A Frequencies -- 1487.9468 1491.1241 1493.3856 Red. masses -- 1.0442 1.0571 1.0457 Frc consts -- 1.3621 1.3848 1.3741 IR Inten -- 1.4473 5.2368 2.3502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.02 -0.02 -0.01 0.00 0.01 0.01 2 1 0.41 -0.09 0.12 0.18 0.01 0.08 -0.05 0.00 -0.02 3 1 -0.03 -0.19 0.28 0.04 -0.01 0.15 -0.02 -0.01 -0.06 4 1 0.08 0.23 -0.16 0.00 0.18 -0.06 0.02 -0.06 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.02 0.03 0.02 0.00 -0.02 -0.01 0.00 7 1 -0.28 0.05 -0.10 -0.33 0.02 0.11 0.24 -0.02 -0.05 8 1 0.07 0.20 -0.08 0.06 0.03 -0.05 -0.06 -0.05 0.05 9 1 -0.09 -0.19 -0.04 -0.13 -0.33 -0.03 0.10 0.23 0.04 10 1 0.01 0.02 0.02 -0.06 -0.15 -0.18 0.02 0.05 0.07 11 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 14 6 0.02 -0.01 0.00 0.00 0.02 -0.01 0.03 0.01 -0.02 15 1 -0.14 0.20 -0.11 0.18 -0.27 0.00 0.01 -0.04 -0.26 16 1 0.12 0.07 0.10 -0.18 -0.25 0.08 -0.07 -0.30 0.38 17 1 -0.23 -0.07 0.00 0.05 0.17 0.13 -0.43 0.15 0.23 18 6 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 19 1 0.25 -0.15 -0.04 -0.09 0.12 -0.01 0.25 -0.05 -0.08 20 1 0.21 0.15 0.17 -0.14 -0.11 -0.08 0.11 0.05 0.16 21 1 -0.10 0.11 -0.06 0.06 -0.10 -0.04 -0.05 0.00 -0.14 22 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 23 1 -0.05 -0.10 -0.09 0.24 0.21 0.15 0.06 0.16 0.15 24 1 -0.02 -0.13 0.08 -0.08 0.23 -0.12 0.07 0.22 -0.15 25 1 -0.02 0.06 0.02 0.10 -0.15 0.12 0.03 -0.11 -0.10 46 47 48 A A A Frequencies -- 1497.0508 1498.7474 1501.0798 Red. masses -- 1.0964 1.0691 1.0540 Frc consts -- 1.4477 1.4149 1.3992 IR Inten -- 3.3267 7.0768 10.3947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 0.02 -0.03 -0.02 0.00 -0.01 0.02 2 1 -0.14 0.42 0.17 -0.21 0.01 -0.08 -0.10 0.15 0.04 3 1 0.02 0.23 -0.39 0.17 0.23 0.12 -0.04 0.04 -0.25 4 1 0.18 0.06 -0.19 -0.27 0.08 0.22 0.13 -0.08 -0.08 5 8 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.04 -0.01 0.03 -0.01 0.00 7 1 -0.06 -0.03 0.23 -0.12 -0.03 0.34 -0.33 0.06 -0.15 8 1 -0.10 -0.15 0.10 0.14 -0.31 -0.08 -0.08 0.33 0.03 9 1 -0.01 -0.14 0.12 -0.16 -0.27 -0.17 -0.01 -0.19 0.14 10 1 -0.09 -0.22 -0.27 -0.01 -0.02 0.00 0.05 0.11 0.12 11 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 -0.01 -0.01 0.01 0.01 0.03 0.02 -0.01 0.02 14 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 15 1 -0.06 0.09 -0.07 -0.05 0.06 -0.03 -0.13 0.18 -0.06 16 1 0.04 0.00 0.08 0.04 0.00 0.08 0.12 0.10 0.05 17 1 -0.14 -0.01 0.02 -0.10 0.01 0.03 -0.15 -0.08 -0.03 18 6 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 19 1 0.01 -0.13 0.06 0.18 0.06 -0.10 -0.17 0.08 0.03 20 1 0.16 0.16 0.01 -0.02 -0.07 0.12 -0.15 -0.11 -0.11 21 1 -0.09 0.18 0.11 0.02 -0.12 -0.18 0.09 -0.10 0.06 22 6 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.02 23 1 0.07 -0.05 -0.08 -0.26 -0.11 -0.03 -0.15 0.09 0.15 24 1 -0.10 -0.10 0.09 0.18 -0.07 -0.01 0.25 0.19 -0.18 25 1 0.03 0.01 0.15 -0.11 0.10 -0.26 -0.06 -0.05 -0.34 49 50 51 A A A Frequencies -- 1504.9338 1505.1188 1512.3789 Red. masses -- 1.0599 1.0705 1.1011 Frc consts -- 1.4144 1.4288 1.4839 IR Inten -- 1.8358 14.3143 29.3307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.04 -0.03 -0.01 0.01 -0.04 -0.01 2 1 0.02 0.13 0.08 0.39 0.08 0.20 -0.11 0.04 -0.02 3 1 -0.03 0.02 -0.15 0.01 -0.05 0.18 0.19 0.25 0.15 4 1 0.13 0.03 -0.12 0.12 0.34 -0.23 -0.23 0.21 0.14 5 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 6 6 0.01 -0.01 -0.02 -0.01 0.02 -0.04 0.02 0.01 -0.04 7 1 -0.06 0.02 -0.13 0.31 -0.07 0.24 -0.12 0.01 0.04 8 1 -0.19 0.19 0.13 -0.17 -0.33 0.17 -0.25 0.06 0.21 9 1 0.09 0.02 0.24 0.10 0.14 0.15 0.07 -0.13 0.32 10 1 0.00 0.00 0.01 0.01 0.03 0.04 0.15 0.35 0.44 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 13 6 -0.01 0.04 0.02 0.01 0.00 0.02 -0.01 -0.01 -0.03 14 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 15 1 0.14 -0.21 0.09 -0.06 0.09 0.03 0.04 -0.05 0.01 16 1 -0.13 -0.11 -0.05 0.07 0.11 -0.05 -0.03 0.00 -0.06 17 1 0.17 0.11 0.04 0.02 -0.06 -0.06 0.08 -0.01 -0.02 18 6 -0.02 0.02 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 19 1 0.32 0.13 -0.19 -0.10 0.08 0.00 0.05 -0.11 0.03 20 1 -0.08 -0.17 0.22 -0.14 -0.11 -0.06 0.13 0.12 0.03 21 1 0.05 -0.26 -0.35 0.08 -0.11 0.00 -0.07 0.13 0.05 22 6 0.02 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 23 1 -0.14 -0.17 -0.13 -0.08 0.05 0.08 0.14 0.07 0.03 24 1 -0.01 -0.21 0.12 0.12 0.10 -0.09 -0.11 0.06 0.00 25 1 -0.07 0.16 0.00 -0.03 -0.02 -0.17 0.06 -0.06 0.14 52 53 54 A A A Frequencies -- 1516.8430 1530.6412 3005.1341 Red. masses -- 1.0606 1.0701 1.0342 Frc consts -- 1.4377 1.4771 5.5028 IR Inten -- 7.4705 9.0026 41.7419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.04 0.03 2 1 0.05 0.16 0.10 -0.05 0.00 -0.02 -0.09 -0.10 0.25 3 1 -0.14 -0.13 -0.28 0.01 0.03 -0.03 0.56 -0.26 -0.14 4 1 0.27 -0.13 -0.21 -0.01 -0.02 0.02 -0.41 -0.10 -0.43 5 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 7 1 -0.02 -0.03 0.20 0.01 0.00 -0.03 -0.01 -0.12 -0.03 8 1 0.25 -0.21 -0.19 0.00 0.03 0.00 0.17 0.03 0.18 9 1 -0.14 -0.09 -0.31 0.01 0.02 0.01 -0.26 0.11 0.07 10 1 0.14 0.35 0.42 -0.07 -0.17 -0.20 -0.01 0.00 0.00 11 8 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 12 8 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.02 -0.04 -0.02 0.02 0.00 0.00 0.00 14 6 -0.01 0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 15 1 0.05 -0.07 0.04 -0.02 0.06 0.20 0.00 0.00 0.00 16 1 -0.05 0.00 -0.09 0.05 0.21 -0.28 0.00 0.00 0.00 17 1 0.11 0.00 -0.03 0.27 -0.13 -0.18 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 19 1 0.12 -0.03 -0.03 0.35 -0.13 -0.09 0.00 0.00 0.00 20 1 0.03 0.00 0.09 0.19 0.09 0.28 0.00 0.00 0.00 21 1 -0.01 -0.02 -0.08 -0.10 0.05 -0.18 0.00 0.00 0.00 22 6 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 23 1 0.06 0.05 0.03 0.07 0.24 0.24 0.00 0.00 0.00 24 1 -0.06 0.05 -0.02 0.06 0.31 -0.21 0.00 0.00 0.00 25 1 0.03 -0.03 0.05 0.06 -0.16 -0.12 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3012.9868 3052.8499 3053.8470 Red. masses -- 1.0354 1.0349 1.0354 Frc consts -- 5.5380 5.6828 5.6892 IR Inten -- 54.7101 16.6389 27.2646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.25 -0.12 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 4 1 -0.18 -0.05 -0.19 0.01 0.00 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.27 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.39 -0.06 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.58 -0.24 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 -0.02 -0.04 0.00 -0.01 -0.01 15 1 0.00 0.00 0.00 0.39 0.25 -0.07 0.15 0.09 -0.03 16 1 0.00 0.00 0.00 -0.39 0.32 0.16 -0.14 0.12 0.06 17 1 0.00 0.00 0.00 0.08 -0.32 0.32 0.03 -0.12 0.12 18 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.03 0.02 19 1 0.00 0.00 0.00 0.09 0.12 0.21 -0.10 -0.15 -0.26 20 1 0.00 0.00 0.00 0.23 -0.21 -0.11 -0.27 0.25 0.13 21 1 0.00 0.00 0.00 -0.26 -0.16 0.07 0.32 0.20 -0.09 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 23 1 0.00 0.00 0.00 -0.01 0.04 -0.04 -0.06 0.28 -0.30 24 1 0.00 0.00 0.00 0.01 0.02 0.04 0.10 0.15 0.27 25 1 0.00 0.00 0.00 -0.05 -0.03 0.01 -0.39 -0.23 0.09 58 59 60 A A A Frequencies -- 3059.4705 3064.5430 3074.8917 Red. masses -- 1.0363 1.1041 1.1059 Frc consts -- 5.7151 6.1095 6.1608 IR Inten -- 15.2065 77.2981 13.8635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.01 -0.03 0.03 0.00 0.01 2 1 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 0.00 0.01 3 1 -0.02 0.01 0.01 0.57 -0.27 -0.16 -0.19 0.09 0.05 4 1 -0.02 -0.01 -0.02 0.45 0.13 0.50 -0.15 -0.04 -0.17 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.08 0.01 -0.03 7 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 8 1 -0.01 0.00 -0.01 0.15 0.03 0.18 0.46 0.10 0.52 9 1 -0.01 0.00 0.00 0.18 -0.07 -0.06 0.55 -0.24 -0.18 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.19 -0.12 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 0.20 -0.16 -0.08 0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.04 0.16 -0.17 0.00 0.01 -0.01 0.00 0.00 0.00 18 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.10 0.13 0.23 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.25 -0.23 -0.12 0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.28 -0.17 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.07 0.29 -0.30 0.00 0.02 -0.02 0.00 0.00 0.00 24 1 0.10 0.15 0.28 0.01 0.01 0.02 0.00 0.00 0.00 25 1 -0.38 -0.23 0.08 -0.02 -0.01 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3126.2841 3130.0100 3132.9298 Red. masses -- 1.1024 1.1022 1.1022 Frc consts -- 6.3479 6.3623 6.3738 IR Inten -- 4.6539 11.0262 44.0094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.02 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 0.01 0.00 -0.05 0.00 0.01 -0.06 0.05 -0.01 15 1 0.16 0.11 -0.03 0.35 0.23 -0.06 0.19 0.14 -0.04 16 1 0.22 -0.18 -0.09 0.26 -0.23 -0.11 0.44 -0.37 -0.20 17 1 0.02 -0.10 0.10 -0.01 0.01 0.00 0.07 -0.32 0.33 18 6 0.08 0.00 -0.02 0.01 0.00 -0.01 -0.04 0.00 0.01 19 1 0.00 -0.03 -0.05 0.02 0.02 0.03 0.00 0.02 0.03 20 1 -0.39 0.37 0.19 -0.06 0.05 0.03 0.21 -0.21 -0.10 21 1 -0.52 -0.33 0.14 -0.05 -0.03 0.01 0.29 0.19 -0.08 22 6 -0.01 -0.02 0.01 0.04 0.06 -0.03 -0.01 -0.02 0.02 23 1 -0.04 0.15 -0.17 0.10 -0.37 0.39 -0.04 0.16 -0.17 24 1 0.01 0.02 0.05 -0.03 -0.05 -0.13 0.00 0.00 0.01 25 1 0.21 0.12 -0.04 -0.50 -0.29 0.10 0.20 0.11 -0.04 64 65 66 A A A Frequencies -- 3139.3551 3143.4874 3144.0168 Red. masses -- 1.1023 1.0995 1.1019 Frc consts -- 6.4010 6.4011 6.4175 IR Inten -- 29.8105 16.4951 11.8574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.02 -0.08 -0.01 0.00 0.02 2 1 0.00 0.00 0.01 -0.31 -0.34 0.81 0.06 0.07 -0.17 3 1 0.00 0.00 0.00 -0.17 0.08 0.03 0.04 -0.02 -0.01 4 1 0.00 0.00 0.00 0.15 0.04 0.14 -0.03 -0.01 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 -0.09 -0.02 0.00 0.01 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 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 -0.07 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 15 1 0.54 0.34 -0.08 0.01 0.00 0.00 0.07 0.04 -0.01 16 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.02 0.01 17 1 -0.12 0.45 -0.47 0.00 0.00 -0.01 -0.02 0.08 -0.09 18 6 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.06 -0.06 19 1 -0.05 -0.06 -0.11 0.06 0.08 0.14 0.27 0.36 0.66 20 1 0.11 -0.10 -0.05 -0.04 0.03 0.01 -0.26 0.23 0.11 21 1 0.06 0.04 -0.02 0.07 0.04 -0.02 0.23 0.13 -0.07 22 6 -0.02 -0.02 0.01 0.00 0.00 0.01 0.01 0.00 0.03 23 1 -0.03 0.12 -0.13 -0.01 0.03 -0.03 -0.03 0.12 -0.12 24 1 0.02 0.04 0.08 -0.02 -0.03 -0.05 -0.07 -0.11 -0.19 25 1 0.20 0.11 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 67 68 69 A A A Frequencies -- 3149.4471 3150.7090 3600.3234 Red. masses -- 1.1017 1.0998 1.0690 Frc consts -- 6.4385 6.4325 8.1644 IR Inten -- 20.3605 15.1195 593.6155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.03 -0.04 0.09 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 4 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.08 -0.03 0.00 0.00 0.00 7 1 0.00 0.03 0.01 0.08 0.92 0.21 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.15 0.01 0.15 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 -0.18 0.06 0.04 0.01 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.89 -0.44 0.12 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.08 -0.11 -0.21 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.07 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.09 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.04 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.06 0.29 -0.28 0.00 -0.01 0.01 0.00 0.00 0.00 24 1 -0.24 -0.39 -0.69 0.01 0.01 0.02 0.00 0.00 0.00 25 1 -0.19 -0.11 0.06 0.01 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 721.947112303.416912449.22802 X 0.99994 -0.00122 -0.01060 Y 0.00082 0.99926 -0.03838 Z 0.01064 0.03837 0.99921 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11997 0.03760 0.03536 Rotational constants (GHZ): 2.49982 0.78351 0.73686 Zero-point vibrational energy 584014.1 (Joules/Mol) 139.58272 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.10 55.45 89.09 112.34 135.16 (Kelvin) 205.92 266.19 296.81 325.28 370.56 373.20 396.73 422.89 505.49 534.19 602.14 617.40 684.42 786.55 1029.81 1100.56 1290.24 1336.91 1349.62 1376.97 1394.32 1474.82 1509.29 1526.81 1630.13 1688.46 1739.71 1748.94 1788.71 1832.73 1847.47 1866.67 2018.09 2022.25 2053.52 2111.24 2120.19 2140.82 2145.39 2148.65 2153.92 2156.36 2159.72 2165.26 2165.53 2175.97 2182.40 2202.25 4323.71 4335.01 4392.36 4393.80 4401.89 4409.19 4424.08 4498.02 4503.38 4507.58 4516.83 4522.77 4523.53 4531.35 4533.16 5180.06 Zero-point correction= 0.222439 (Hartree/Particle) Thermal correction to Energy= 0.235909 Thermal correction to Enthalpy= 0.236853 Thermal correction to Gibbs Free Energy= 0.181890 Sum of electronic and zero-point Energies= -463.659969 Sum of electronic and thermal Energies= -463.646499 Sum of electronic and thermal Enthalpies= -463.645555 Sum of electronic and thermal Free Energies= -463.700518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.035 46.069 115.680 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.637 Rotational 0.889 2.981 29.789 Vibrational 146.257 40.107 45.254 Vibration 1 0.594 1.982 5.495 Vibration 2 0.594 1.981 5.333 Vibration 3 0.597 1.972 4.395 Vibration 4 0.599 1.964 3.938 Vibration 5 0.603 1.954 3.576 Vibration 6 0.616 1.910 2.762 Vibration 7 0.631 1.860 2.277 Vibration 8 0.641 1.831 2.076 Vibration 9 0.650 1.801 1.910 Vibration 10 0.667 1.750 1.678 Vibration 11 0.668 1.747 1.666 Vibration 12 0.677 1.718 1.560 Vibration 13 0.689 1.685 1.451 Vibration 14 0.728 1.573 1.160 Vibration 15 0.743 1.531 1.075 Vibration 16 0.781 1.430 0.897 Vibration 17 0.790 1.407 0.862 Vibration 18 0.832 1.304 0.722 Vibration 19 0.902 1.147 0.551 Q Log10(Q) Ln(Q) Total Bot 0.217160D-83 -83.663221 -192.641685 Total V=0 0.448235D+19 18.651505 42.946678 Vib (Bot) 0.481603D-97 -97.317311 -224.081389 Vib (Bot) 1 0.582731D+01 0.765468 1.762556 Vib (Bot) 2 0.536949D+01 0.729933 1.680733 Vib (Bot) 3 0.333415D+01 0.522985 1.204218 Vib (Bot) 4 0.263826D+01 0.421317 0.970118 Vib (Bot) 5 0.218717D+01 0.339883 0.782610 Vib (Bot) 6 0.141952D+01 0.152143 0.350321 Vib (Bot) 7 0.108373D+01 0.034920 0.080406 Vib (Bot) 8 0.964200D+00 -0.015833 -0.036457 Vib (Bot) 9 0.872656D+00 -0.059157 -0.136214 Vib (Bot) 10 0.755055D+00 -0.122021 -0.280965 Vib (Bot) 11 0.749041D+00 -0.125494 -0.288962 Vib (Bot) 12 0.698819D+00 -0.155635 -0.358363 Vib (Bot) 13 0.649232D+00 -0.187600 -0.431965 Vib (Bot) 14 0.524690D+00 -0.280098 -0.644948 Vib (Bot) 15 0.489930D+00 -0.309866 -0.713493 Vib (Bot) 16 0.420034D+00 -0.376716 -0.867420 Vib (Bot) 17 0.406321D+00 -0.391131 -0.900613 Vib (Bot) 18 0.352874D+00 -0.452380 -1.041643 Vib (Bot) 19 0.287979D+00 -0.540639 -1.244867 Vib (V=0) 0.994066D+05 4.997415 11.506974 Vib (V=0) 1 0.634872D+01 0.802686 1.848254 Vib (V=0) 2 0.589272D+01 0.770316 1.773718 Vib (V=0) 3 0.387143D+01 0.587872 1.353625 Vib (V=0) 4 0.318522D+01 0.503139 1.158521 Vib (V=0) 5 0.274360D+01 0.438320 1.009270 Vib (V=0) 6 0.200501D+01 0.302116 0.695648 Vib (V=0) 7 0.169351D+01 0.228788 0.526803 Vib (V=0) 8 0.158613D+01 0.200339 0.461298 Vib (V=0) 9 0.150575D+01 0.177752 0.409290 Vib (V=0) 10 0.140560D+01 0.147861 0.340463 Vib (V=0) 11 0.140059D+01 0.146311 0.336894 Vib (V=0) 12 0.135927D+01 0.133306 0.306949 Vib (V=0) 13 0.131945D+01 0.120394 0.277217 Vib (V=0) 14 0.122478D+01 0.088056 0.202757 Vib (V=0) 15 0.120002D+01 0.079189 0.182340 Vib (V=0) 16 0.115301D+01 0.061835 0.142380 Vib (V=0) 17 0.114428D+01 0.058532 0.134775 Vib (V=0) 18 0.111198D+01 0.046097 0.106143 Vib (V=0) 19 0.107700D+01 0.032217 0.074182 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.624151D+08 7.795290 17.949319 Rotational 0.722437D+06 5.858800 13.490386 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000010 -0.000000074 0.000000054 2 1 0.000000084 0.000000204 0.000000199 3 1 -0.000000067 0.000000006 0.000000071 4 1 -0.000000067 -0.000000114 0.000000201 5 8 0.000000096 0.000000056 -0.000000170 6 6 -0.000000048 -0.000000121 -0.000000508 7 1 0.000000041 -0.000000110 -0.000000560 8 1 -0.000000096 -0.000000309 -0.000000204 9 1 -0.000000123 -0.000000247 -0.000000353 10 1 0.000000316 0.000000282 -0.000000194 11 8 -0.000000213 -0.000000180 -0.000000342 12 8 -0.000000075 0.000000022 -0.000000252 13 6 0.000000199 0.000000024 0.000000213 14 6 -0.000000051 -0.000000220 0.000000106 15 1 -0.000000041 -0.000000143 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File lengths (MBytes): RWF= 854 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 6 15:08:17 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=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=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-conf1-default-avtz.chk" ----- Titel ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3455345534,1.3071761601,-0.2614192447 H,0,-1.9824588038,1.7164389609,-1.2013502638 H,0,-3.2994828549,1.7801690379,-0.0060277407 H,0,-1.6168855103,1.5165177644,0.5286823396 O,0,-2.5066790738,-0.0809256444,-0.4386814958 C,0,-2.9538887382,-0.7235850717,0.736408551 H,0,-3.0507146483,-1.7824108057,0.5100998339 H,0,-2.2310775784,-0.595109398,1.5478273658 H,0,-3.9258224543,-0.3277853404,1.0476267699 H,0,-0.9073111115,-0.8985985671,-0.7712741224 O,0,-0.0378084315,-1.3244963881,-0.6626545885 O,0,0.4559495524,-0.5982406422,0.4618971909 C,0,1.6411541651,0.1194724998,0.0877110006 C,0,2.0408332038,0.793735846,1.3931736495 H,0,2.9484064872,1.3779818638,1.2437341125 H,0,1.2522944255,1.4626023761,1.7386987116 H,0,2.2299204949,0.0495987194,2.1660916562 C,0,1.3285132128,1.1537659747,-0.9872069683 H,0,0.9622405152,0.6684241799,-1.8901942766 H,0,0.5746472556,1.8574683522,-0.6334012808 H,0,2.2280038866,1.7150504383,-1.2411223273 C,0,2.7171285432,-0.8545555078,-0.3771476734 H,0,2.9066978302,-1.6016160976,0.3932310695 H,0,2.404746374,-1.3651908297,-1.2857885213 H,0,3.6454608118,-0.3197688809,-0.5808687476 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4086 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.412 calculate D2E/DX2 analytically ! ! R6 R(5,10) 1.8268 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0871 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0942 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0946 calculate D2E/DX2 analytically ! ! R10 R(10,11) 0.9743 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.4268 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.4352 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.5227 calculate D2E/DX2 analytically ! ! R14 R(13,18) 1.5241 calculate D2E/DX2 analytically ! ! R15 R(13,22) 1.524 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0894 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.0903 calculate D2E/DX2 analytically ! ! R21 R(18,21) 1.0902 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.0897 calculate D2E/DX2 analytically ! ! R23 R(22,24) 1.0881 calculate D2E/DX2 analytically ! ! R24 R(22,25) 1.0906 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.261 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2393 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 107.4734 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.1992 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.8156 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.8132 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.3341 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 111.3358 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 103.0076 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 107.3536 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 110.7603 calculate D2E/DX2 analytically ! ! A12 A(5,6,9) 110.6866 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 109.1216 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 109.4084 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 109.4657 calculate D2E/DX2 analytically ! ! A16 A(5,10,11) 163.0807 calculate D2E/DX2 analytically ! ! A17 A(10,11,12) 100.0321 calculate D2E/DX2 analytically ! ! A18 A(11,12,13) 109.5618 calculate D2E/DX2 analytically ! ! A19 A(12,13,14) 102.3963 calculate D2E/DX2 analytically ! ! A20 A(12,13,18) 110.7223 calculate D2E/DX2 analytically ! ! A21 A(12,13,22) 110.0568 calculate D2E/DX2 analytically ! ! A22 A(14,13,18) 110.9773 calculate D2E/DX2 analytically ! ! A23 A(14,13,22) 111.0514 calculate D2E/DX2 analytically ! ! A24 A(18,13,22) 111.3105 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 109.7832 calculate D2E/DX2 analytically ! ! A26 A(13,14,16) 110.704 calculate D2E/DX2 analytically ! ! A27 A(13,14,17) 110.5696 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.4778 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 108.6003 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 108.6474 calculate D2E/DX2 analytically ! ! A31 A(13,18,19) 110.5775 calculate D2E/DX2 analytically ! ! A32 A(13,18,20) 110.5467 calculate D2E/DX2 analytically ! ! A33 A(13,18,21) 110.1446 calculate D2E/DX2 analytically ! ! A34 A(19,18,20) 108.9226 calculate D2E/DX2 analytically ! ! A35 A(19,18,21) 108.2965 calculate D2E/DX2 analytically ! ! A36 A(20,18,21) 108.2863 calculate D2E/DX2 analytically ! ! A37 A(13,22,23) 110.2022 calculate D2E/DX2 analytically ! ! A38 A(13,22,24) 110.6076 calculate D2E/DX2 analytically ! ! A39 A(13,22,25) 110.1554 calculate D2E/DX2 analytically ! ! A40 A(23,22,24) 108.5764 calculate D2E/DX2 analytically ! ! A41 A(23,22,25) 108.6724 calculate D2E/DX2 analytically ! ! A42 A(24,22,25) 108.5735 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 178.874 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) 63.9315 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -61.8082 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) -176.7507 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) 59.5839 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -55.3586 calculate D2E/DX2 analytically ! ! D7 D(1,5,6,7) 179.9525 calculate D2E/DX2 analytically ! ! D8 D(1,5,6,8) -61.0034 calculate D2E/DX2 analytically ! ! D9 D(1,5,6,9) 60.6029 calculate D2E/DX2 analytically ! ! D10 D(10,5,6,7) -60.1399 calculate D2E/DX2 analytically ! ! D11 D(10,5,6,8) 58.9042 calculate D2E/DX2 analytically ! ! D12 D(10,5,6,9) -179.4895 calculate D2E/DX2 analytically ! ! D13 D(1,5,10,11) 82.9145 calculate D2E/DX2 analytically ! ! D14 D(6,5,10,11) -37.679 calculate D2E/DX2 analytically ! ! D15 D(5,10,11,12) -34.9088 calculate D2E/DX2 analytically ! ! D16 D(10,11,12,13) -117.6779 calculate D2E/DX2 analytically ! ! D17 D(11,12,13,14) -178.6219 calculate D2E/DX2 analytically ! ! D18 D(11,12,13,18) 63.0156 calculate D2E/DX2 analytically ! ! D19 D(11,12,13,22) -60.4727 calculate D2E/DX2 analytically ! ! D20 D(12,13,14,15) 179.7008 calculate D2E/DX2 analytically ! ! D21 D(12,13,14,16) -60.5626 calculate D2E/DX2 analytically ! ! D22 D(12,13,14,17) 59.8968 calculate D2E/DX2 analytically ! ! D23 D(18,13,14,15) -62.1173 calculate D2E/DX2 analytically ! ! D24 D(18,13,14,16) 57.6194 calculate D2E/DX2 analytically ! ! D25 D(18,13,14,17) 178.0787 calculate D2E/DX2 analytically ! ! D26 D(22,13,14,15) 62.259 calculate D2E/DX2 analytically ! ! D27 D(22,13,14,16) -178.0044 calculate D2E/DX2 analytically ! ! D28 D(22,13,14,17) -57.545 calculate D2E/DX2 analytically ! ! D29 D(12,13,18,19) -62.1618 calculate D2E/DX2 analytically ! ! D30 D(12,13,18,20) 58.5446 calculate D2E/DX2 analytically ! ! D31 D(12,13,18,21) 178.1753 calculate D2E/DX2 analytically ! ! D32 D(14,13,18,19) -175.1699 calculate D2E/DX2 analytically ! ! D33 D(14,13,18,20) -54.4635 calculate D2E/DX2 analytically ! ! D34 D(14,13,18,21) 65.1672 calculate D2E/DX2 analytically ! ! D35 D(22,13,18,19) 60.601 calculate D2E/DX2 analytically ! ! D36 D(22,13,18,20) -178.6926 calculate D2E/DX2 analytically ! ! D37 D(22,13,18,21) -59.0619 calculate D2E/DX2 analytically ! ! D38 D(12,13,22,23) -55.2955 calculate D2E/DX2 analytically ! ! D39 D(12,13,22,24) 64.7723 calculate D2E/DX2 analytically ! ! D40 D(12,13,22,25) -175.1937 calculate D2E/DX2 analytically ! ! D41 D(14,13,22,23) 57.3728 calculate D2E/DX2 analytically ! ! D42 D(14,13,22,24) 177.4407 calculate D2E/DX2 analytically ! ! D43 D(14,13,22,25) -62.5253 calculate D2E/DX2 analytically ! ! D44 D(18,13,22,23) -178.4399 calculate D2E/DX2 analytically ! ! D45 D(18,13,22,24) -58.372 calculate D2E/DX2 analytically ! ! D46 D(18,13,22,25) 61.6619 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 6 0 -2.345535 1.307176 -0.261419 2 1 0 -1.982459 1.716439 -1.201350 3 1 0 -3.299483 1.780169 -0.006028 4 1 0 -1.616886 1.516518 0.528682 5 8 0 -2.506679 -0.080926 -0.438681 6 6 0 -2.953889 -0.723585 0.736409 7 1 0 -3.050715 -1.782411 0.510100 8 1 0 -2.231078 -0.595109 1.547827 9 1 0 -3.925822 -0.327785 1.047627 10 1 0 -0.907311 -0.898599 -0.771274 11 8 0 -0.037808 -1.324496 -0.662655 12 8 0 0.455950 -0.598241 0.461897 13 6 0 1.641154 0.119472 0.087711 14 6 0 2.040833 0.793736 1.393174 15 1 0 2.948406 1.377982 1.243734 16 1 0 1.252294 1.462602 1.738699 17 1 0 2.229920 0.049599 2.166092 18 6 0 1.328513 1.153766 -0.987207 19 1 0 0.962241 0.668424 -1.890194 20 1 0 0.574647 1.857468 -0.633401 21 1 0 2.228004 1.715050 -1.241122 22 6 0 2.717129 -0.854556 -0.377148 23 1 0 2.906698 -1.601616 0.393231 24 1 0 2.404746 -1.365191 -1.285789 25 1 0 3.645461 -0.319769 -0.580869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087562 0.000000 3 H 1.094972 1.779722 0.000000 4 H 1.094995 1.779501 1.785094 0.000000 5 O 1.408622 2.021631 2.068671 2.068659 0.000000 6 C 2.343021 3.263787 2.634280 2.617019 1.412035 7 H 3.261605 4.038834 3.608358 3.597102 2.022675 8 H 2.627768 3.600423 3.032805 2.423811 2.070401 9 H 2.623740 3.607411 2.438434 3.000324 2.069787 10 H 2.682141 2.859953 3.672041 2.833050 1.826796 11 O 3.523108 3.649541 4.550673 3.461810 2.773437 12 O 3.464407 3.750996 4.469794 2.961977 3.139399 13 C 4.174472 4.164439 5.213118 3.572256 4.185901 14 C 4.716092 4.875430 5.608011 3.827357 4.980019 15 H 5.504209 5.514202 6.384339 4.623027 5.892104 16 H 4.119345 4.378578 4.885038 3.114360 4.610135 17 H 5.330019 5.644658 6.187671 4.430675 5.407149 18 C 3.748190 3.365263 4.772153 3.332399 4.066208 19 H 3.741963 3.200640 4.790443 3.636223 3.834295 20 H 2.994771 2.623213 3.925361 2.503897 3.645526 21 H 4.695043 4.210651 5.664169 4.237310 5.127052 22 C 5.506091 5.419912 6.578687 5.022568 5.281142 23 H 6.039502 6.120133 7.079022 5.495809 5.684121 24 H 5.545813 5.362009 6.638472 5.269732 5.146749 25 H 6.216190 6.017027 7.278216 5.682899 6.158416 6 7 8 9 10 6 C 0.000000 7 H 1.087062 0.000000 8 H 1.094241 1.777180 0.000000 9 H 1.094609 1.780641 1.787127 0.000000 10 H 2.547983 2.649004 2.687507 3.570103 0.000000 11 O 3.289680 3.265370 3.198228 4.362929 0.974280 12 O 3.423166 3.701524 2.898166 4.429012 1.862634 13 C 4.716564 5.080276 4.199613 5.666807 2.875587 14 C 5.261259 5.774098 4.494667 6.080970 4.029936 15 H 6.285782 6.820246 5.550911 7.085416 4.910156 16 H 4.845202 5.527699 4.050246 5.522315 4.066833 17 H 5.432650 5.829552 4.549550 6.267899 4.401070 18 C 4.983399 5.480940 4.706979 5.826112 3.042653 19 H 4.916584 5.279376 4.859402 5.789334 2.683797 20 H 4.581352 5.263038 4.317984 5.277823 3.132270 21 H 6.058843 6.569923 5.744431 6.876127 4.108786 22 C 5.780796 5.908988 5.315786 6.814416 3.646072 23 H 5.935923 5.961301 5.361239 6.980989 4.049317 24 H 5.763324 5.758589 5.487556 6.826210 3.384104 25 H 6.741639 6.940339 6.256266 7.744443 4.593368 11 12 13 14 15 11 O 0.000000 12 O 1.426836 0.000000 13 C 2.338164 1.435213 0.000000 14 C 3.610275 2.305804 1.522697 0.000000 15 H 4.455916 3.275525 2.151545 1.089663 0.000000 16 H 3.898562 2.551756 2.163555 1.090213 1.768883 17 H 3.877182 2.543806 2.161295 1.089448 1.769624 18 C 2.848500 2.435323 1.524125 2.510624 2.766121 19 H 2.545326 2.719026 2.162032 3.458261 3.777543 20 H 3.240503 2.691519 2.162885 2.718131 3.064030 21 H 3.835020 3.375169 2.157790 2.797029 2.609043 22 C 2.809277 2.425412 1.523990 2.511628 2.768568 23 H 3.140351 2.649084 2.158029 2.736296 3.098887 24 H 2.521116 2.727715 2.161897 3.459803 3.770815 25 H 3.818722 3.367178 2.158049 2.776971 2.587937 16 17 18 19 20 16 H 0.000000 17 H 1.770592 0.000000 18 C 2.744404 3.460493 0.000000 19 H 3.726086 4.294579 1.088622 0.000000 20 H 2.498396 3.720952 1.090270 1.773015 0.000000 21 H 3.145643 3.792472 1.090228 1.766034 1.767257 22 C 3.462913 2.742797 2.516700 2.772798 3.465684 23 H 3.733198 2.515467 3.462428 3.761387 4.296242 24 H 4.297916 3.734658 2.755462 2.565486 3.763031 25 H 3.779482 3.112230 2.775727 3.144921 3.764707 21 22 23 24 25 21 H 0.000000 22 C 2.754736 0.000000 23 H 3.759257 1.089734 0.000000 24 H 3.085631 1.088099 1.768321 0.000000 25 H 2.566244 1.090550 1.771376 1.768952 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 6 0 -2.345518 1.307189 -0.261414 2 1 0 -1.982439 1.716449 -1.201345 3 1 0 -3.299463 1.780190 -0.006022 4 1 0 -1.616868 1.516524 0.528688 5 8 0 -2.506674 -0.080912 -0.438676 6 6 0 -2.953889 -0.723567 0.736414 7 1 0 -3.050724 -1.782392 0.510106 8 1 0 -2.231077 -0.595098 1.547833 9 1 0 -3.925820 -0.327760 1.047632 10 1 0 -0.907313 -0.898598 -0.771268 11 8 0 -0.037814 -1.324503 -0.662649 12 8 0 0.455950 -0.598251 0.461903 13 6 0 1.641160 0.119452 0.087717 14 6 0 2.040845 0.793712 1.393179 15 1 0 2.948423 1.377950 1.243740 16 1 0 1.252312 1.462585 1.738704 17 1 0 2.229926 0.049573 2.166097 18 6 0 1.328528 1.153748 -0.987201 19 1 0 0.962251 0.668409 -1.890189 20 1 0 0.574668 1.857457 -0.633396 21 1 0 2.228024 1.715025 -1.241117 22 6 0 2.717127 -0.854585 -0.377142 23 1 0 2.906690 -1.601647 0.393237 24 1 0 2.404740 -1.365218 -1.285783 25 1 0 3.645463 -0.319806 -0.580863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4998247 0.7835061 0.7368612 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 522.6559462017 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 = 522.6401477701 Hartrees. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.91D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "dma-dme-conf1-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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -463.882407967 A.U. after 1 cycles NFock= 1 Conv=0.86D-08 -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 0.14396086D+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= 3.35D+01 7.55D-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= 3.58D+00 1.42D-01. 75 vectors produced by pass 2 Test12= 3.62D-14 1.28D-09 XBig12= 1.18D-01 2.64D-02. 75 vectors produced by pass 3 Test12= 3.62D-14 1.28D-09 XBig12= 1.26D-03 3.89D-03. 75 vectors produced by pass 4 Test12= 3.62D-14 1.28D-09 XBig12= 1.10D-05 2.30D-04. 75 vectors produced by pass 5 Test12= 3.62D-14 1.28D-09 XBig12= 7.19D-08 1.91D-05. 75 vectors produced by pass 6 Test12= 3.62D-14 1.28D-09 XBig12= 4.62D-10 1.55D-06. 20 vectors produced by pass 7 Test12= 3.62D-14 1.28D-09 XBig12= 2.73D-12 1.22D-07. 3 vectors produced by pass 8 Test12= 3.62D-14 1.28D-09 XBig12= 1.72D-14 1.00D-08. 2 vectors produced by pass 9 Test12= 3.62D-14 1.28D-09 XBig12= 5.86D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 550 with 78 vectors. Isotropic polarizability for W= 0.000000 94.99 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 -- -19.29248 -19.27861 -19.27840 -10.34080 -10.33477 Alpha occ. eigenvalues -- -10.33140 -10.27350 -10.26905 -10.26325 -1.21147 Alpha occ. eigenvalues -- -1.15797 -1.00098 -0.87363 -0.83320 -0.78935 Alpha occ. eigenvalues -- -0.78560 -0.74622 -0.65028 -0.60717 -0.57746 Alpha occ. eigenvalues -- -0.57613 -0.57126 -0.56063 -0.54517 -0.52162 Alpha occ. eigenvalues -- -0.49954 -0.48892 -0.47214 -0.47052 -0.46779 Alpha occ. eigenvalues -- -0.45423 -0.44704 -0.42979 -0.42210 -0.40957 Alpha occ. eigenvalues -- -0.37683 -0.35927 -0.33012 Alpha virt. eigenvalues -- 0.02882 0.03631 0.03904 0.04099 0.04997 Alpha virt. eigenvalues -- 0.05160 0.05624 0.06032 0.06182 0.06997 Alpha virt. eigenvalues -- 0.07281 0.07879 0.08043 0.08224 0.08789 Alpha virt. eigenvalues -- 0.10002 0.10504 0.11110 0.11892 0.12129 Alpha virt. eigenvalues -- 0.12429 0.12799 0.13025 0.13507 0.13815 Alpha virt. eigenvalues -- 0.13855 0.14309 0.14400 0.14511 0.15382 Alpha virt. eigenvalues -- 0.15625 0.16068 0.16525 0.16771 0.17394 Alpha virt. eigenvalues -- 0.17632 0.17758 0.18035 0.18677 0.18821 Alpha virt. eigenvalues -- 0.19704 0.19905 0.20473 0.21180 0.22415 Alpha virt. eigenvalues -- 0.22824 0.22968 0.23755 0.24464 0.24665 Alpha virt. eigenvalues -- 0.24801 0.26015 0.26217 0.26720 0.27125 Alpha virt. eigenvalues -- 0.27514 0.27953 0.28305 0.28365 0.29180 Alpha virt. eigenvalues -- 0.29849 0.29936 0.30220 0.30732 0.32108 Alpha virt. eigenvalues -- 0.32562 0.32678 0.32818 0.33111 0.33717 Alpha virt. eigenvalues -- 0.33802 0.34212 0.34658 0.34978 0.35174 Alpha virt. eigenvalues -- 0.35234 0.35492 0.35910 0.36788 0.37131 Alpha virt. eigenvalues -- 0.37503 0.37985 0.38491 0.38792 0.39023 Alpha virt. eigenvalues -- 0.39270 0.39843 0.40180 0.40504 0.40580 Alpha virt. eigenvalues -- 0.41325 0.41489 0.41777 0.42213 0.42566 Alpha virt. eigenvalues -- 0.42734 0.43212 0.44025 0.44304 0.44918 Alpha virt. eigenvalues -- 0.45270 0.45345 0.45828 0.46093 0.46878 Alpha virt. eigenvalues -- 0.46996 0.47283 0.48375 0.48552 0.48948 Alpha virt. eigenvalues -- 0.49136 0.49785 0.50207 0.50436 0.51304 Alpha virt. eigenvalues -- 0.51440 0.51771 0.52438 0.52763 0.53105 Alpha virt. eigenvalues -- 0.53828 0.53997 0.54443 0.54972 0.55404 Alpha virt. eigenvalues -- 0.55939 0.56290 0.56855 0.57320 0.57566 Alpha virt. eigenvalues -- 0.58047 0.58191 0.58966 0.59382 0.60147 Alpha virt. eigenvalues -- 0.60703 0.61089 0.61782 0.62029 0.62610 Alpha virt. eigenvalues -- 0.63161 0.63453 0.64112 0.65017 0.65113 Alpha virt. eigenvalues -- 0.65485 0.66281 0.67019 0.67765 0.69097 Alpha virt. eigenvalues -- 0.69392 0.69821 0.70638 0.71620 0.72441 Alpha virt. eigenvalues -- 0.72935 0.73267 0.73757 0.74072 0.74434 Alpha virt. eigenvalues -- 0.75434 0.75554 0.76459 0.76810 0.77489 Alpha virt. eigenvalues -- 0.78070 0.78617 0.78714 0.79746 0.80006 Alpha virt. eigenvalues -- 0.80340 0.80500 0.81002 0.81980 0.82424 Alpha virt. eigenvalues -- 0.82904 0.83548 0.84140 0.84507 0.85026 Alpha virt. eigenvalues -- 0.85623 0.86314 0.86472 0.87425 0.87812 Alpha virt. eigenvalues -- 0.88853 0.88962 0.89538 0.90360 0.90449 Alpha virt. eigenvalues -- 0.91315 0.91468 0.91732 0.92531 0.93171 Alpha virt. eigenvalues -- 0.93813 0.93977 0.94282 0.94548 0.95479 Alpha virt. eigenvalues -- 0.95504 0.95927 0.96466 0.96885 0.97556 Alpha virt. eigenvalues -- 0.97988 0.98939 0.99409 0.99918 1.00413 Alpha virt. eigenvalues -- 1.00624 1.01447 1.02196 1.02866 1.03044 Alpha virt. eigenvalues -- 1.03823 1.04548 1.05237 1.05669 1.06814 Alpha virt. eigenvalues -- 1.07172 1.07482 1.08500 1.08660 1.09827 Alpha virt. eigenvalues -- 1.10513 1.10784 1.10909 1.11650 1.12467 Alpha virt. eigenvalues -- 1.12988 1.13183 1.14214 1.14935 1.15332 Alpha virt. eigenvalues -- 1.16031 1.16286 1.16822 1.17449 1.18114 Alpha virt. eigenvalues -- 1.18908 1.19061 1.19468 1.20106 1.20467 Alpha virt. eigenvalues -- 1.21523 1.21889 1.22531 1.22676 1.23202 Alpha virt. eigenvalues -- 1.23523 1.24624 1.25030 1.26441 1.26559 Alpha virt. eigenvalues -- 1.27808 1.28029 1.28378 1.29097 1.30292 Alpha virt. eigenvalues -- 1.30503 1.30896 1.31427 1.32349 1.33242 Alpha virt. eigenvalues -- 1.33519 1.34073 1.35298 1.35867 1.36552 Alpha virt. eigenvalues -- 1.36994 1.37191 1.38049 1.38865 1.39264 Alpha virt. eigenvalues -- 1.40522 1.40828 1.41712 1.42414 1.43778 Alpha virt. eigenvalues -- 1.44039 1.44969 1.45243 1.45951 1.46438 Alpha virt. eigenvalues -- 1.46998 1.48082 1.48895 1.49361 1.49991 Alpha virt. eigenvalues -- 1.50561 1.51512 1.51857 1.52177 1.52926 Alpha virt. eigenvalues -- 1.53304 1.54312 1.55072 1.55683 1.56501 Alpha virt. eigenvalues -- 1.56530 1.57105 1.57867 1.58368 1.58679 Alpha virt. eigenvalues -- 1.59524 1.59898 1.60541 1.61296 1.61658 Alpha virt. eigenvalues -- 1.62755 1.63002 1.63545 1.64550 1.64669 Alpha virt. eigenvalues -- 1.64985 1.65169 1.66104 1.66583 1.66961 Alpha virt. eigenvalues -- 1.67361 1.67867 1.68509 1.68920 1.69248 Alpha virt. eigenvalues -- 1.69761 1.70275 1.71397 1.72107 1.72675 Alpha virt. eigenvalues -- 1.73721 1.75220 1.75492 1.75916 1.76350 Alpha virt. eigenvalues -- 1.77764 1.78610 1.78996 1.79622 1.80325 Alpha virt. eigenvalues -- 1.80958 1.81557 1.82019 1.83217 1.83985 Alpha virt. eigenvalues -- 1.84452 1.85171 1.86280 1.86743 1.87530 Alpha virt. eigenvalues -- 1.88296 1.88806 1.89648 1.90389 1.91498 Alpha virt. eigenvalues -- 1.92103 1.93003 1.94485 1.94883 1.95457 Alpha virt. eigenvalues -- 1.96066 1.98113 1.98640 1.99512 2.00839 Alpha virt. eigenvalues -- 2.01023 2.02336 2.02627 2.03323 2.04221 Alpha virt. eigenvalues -- 2.04863 2.05204 2.06548 2.07726 2.08009 Alpha virt. eigenvalues -- 2.09210 2.09835 2.10228 2.10784 2.11832 Alpha virt. eigenvalues -- 2.12260 2.13216 2.14161 2.14918 2.15071 Alpha virt. eigenvalues -- 2.16054 2.17339 2.18793 2.18919 2.19812 Alpha virt. eigenvalues -- 2.20965 2.21649 2.21965 2.22615 2.24635 Alpha virt. eigenvalues -- 2.24823 2.26174 2.27135 2.28951 2.30494 Alpha virt. eigenvalues -- 2.31605 2.32931 2.34261 2.34809 2.35173 Alpha virt. eigenvalues -- 2.37137 2.40130 2.40640 2.41463 2.42708 Alpha virt. eigenvalues -- 2.43899 2.45586 2.46965 2.48127 2.49488 Alpha virt. eigenvalues -- 2.50679 2.53548 2.54788 2.56464 2.57699 Alpha virt. eigenvalues -- 2.59208 2.60305 2.60822 2.62936 2.65390 Alpha virt. eigenvalues -- 2.67198 2.68707 2.69252 2.69655 2.71714 Alpha virt. eigenvalues -- 2.72012 2.76098 2.77695 2.80184 2.81698 Alpha virt. eigenvalues -- 2.83945 2.85436 2.86592 2.88118 2.91173 Alpha virt. eigenvalues -- 2.92948 2.94675 2.95503 2.98103 3.00754 Alpha virt. eigenvalues -- 3.02191 3.04289 3.04887 3.08506 3.10044 Alpha virt. eigenvalues -- 3.10643 3.12752 3.15895 3.16395 3.18658 Alpha virt. eigenvalues -- 3.20771 3.23202 3.24255 3.26079 3.27462 Alpha virt. eigenvalues -- 3.28231 3.29740 3.30611 3.30783 3.32988 Alpha virt. eigenvalues -- 3.33457 3.35407 3.36873 3.38372 3.39670 Alpha virt. eigenvalues -- 3.40774 3.41576 3.42773 3.43523 3.44458 Alpha virt. eigenvalues -- 3.44782 3.45293 3.47306 3.48491 3.49194 Alpha virt. eigenvalues -- 3.50967 3.52131 3.52956 3.53637 3.55338 Alpha virt. eigenvalues -- 3.55863 3.56826 3.57072 3.57661 3.58847 Alpha virt. eigenvalues -- 3.59430 3.60172 3.61644 3.61877 3.62805 Alpha virt. eigenvalues -- 3.63077 3.64775 3.65181 3.66401 3.67905 Alpha virt. eigenvalues -- 3.68223 3.69741 3.70413 3.70983 3.72037 Alpha virt. eigenvalues -- 3.73325 3.73643 3.74877 3.76279 3.77352 Alpha virt. eigenvalues -- 3.77974 3.79148 3.79762 3.80885 3.81242 Alpha virt. eigenvalues -- 3.82195 3.83547 3.85063 3.85844 3.86296 Alpha virt. eigenvalues -- 3.87956 3.89085 3.90843 3.90918 3.93257 Alpha virt. eigenvalues -- 3.93714 3.94801 3.95568 3.96518 3.96802 Alpha virt. eigenvalues -- 3.97441 3.99020 3.99483 4.01348 4.02025 Alpha virt. eigenvalues -- 4.02617 4.03410 4.04511 4.05115 4.05233 Alpha virt. eigenvalues -- 4.06902 4.07346 4.07988 4.08355 4.09665 Alpha virt. eigenvalues -- 4.12391 4.13322 4.13661 4.16347 4.16732 Alpha virt. eigenvalues -- 4.18709 4.19115 4.19847 4.20712 4.22528 Alpha virt. eigenvalues -- 4.24133 4.25506 4.27095 4.27300 4.28520 Alpha virt. eigenvalues -- 4.29595 4.31859 4.32487 4.34396 4.34851 Alpha virt. eigenvalues -- 4.37512 4.39394 4.40079 4.40458 4.42117 Alpha virt. eigenvalues -- 4.43405 4.44007 4.44727 4.45847 4.47038 Alpha virt. eigenvalues -- 4.49167 4.50527 4.50918 4.52332 4.53898 Alpha virt. eigenvalues -- 4.55437 4.56136 4.59079 4.59244 4.60492 Alpha virt. eigenvalues -- 4.60909 4.61264 4.62119 4.63587 4.63972 Alpha virt. eigenvalues -- 4.65167 4.66111 4.66691 4.66949 4.68463 Alpha virt. eigenvalues -- 4.70190 4.71626 4.73189 4.76458 4.77936 Alpha virt. eigenvalues -- 4.78562 4.79570 4.80460 4.81052 4.82675 Alpha virt. eigenvalues -- 4.83640 4.84967 4.85908 4.86934 4.88406 Alpha virt. eigenvalues -- 4.88557 4.90101 4.91174 4.92850 4.94474 Alpha virt. eigenvalues -- 4.96814 4.98049 5.00889 5.02257 5.03734 Alpha virt. eigenvalues -- 5.04075 5.06198 5.07457 5.08672 5.09211 Alpha virt. eigenvalues -- 5.10636 5.11158 5.12562 5.13056 5.14311 Alpha virt. eigenvalues -- 5.15127 5.15723 5.17431 5.18790 5.20121 Alpha virt. eigenvalues -- 5.21409 5.22176 5.23849 5.27071 5.28334 Alpha virt. eigenvalues -- 5.28736 5.30867 5.32481 5.33058 5.33610 Alpha virt. eigenvalues -- 5.34766 5.36806 5.37519 5.38876 5.40175 Alpha virt. eigenvalues -- 5.42293 5.42572 5.44480 5.46492 5.48013 Alpha virt. eigenvalues -- 5.49804 5.50969 5.51749 5.53177 5.56060 Alpha virt. eigenvalues -- 5.56334 5.58786 5.60220 5.65838 5.66398 Alpha virt. eigenvalues -- 5.67322 5.73183 5.76496 5.82990 5.83572 Alpha virt. eigenvalues -- 5.84260 5.84931 5.86269 5.87234 5.88500 Alpha virt. eigenvalues -- 5.91438 5.92168 5.94554 5.98302 5.99914 Alpha virt. eigenvalues -- 6.02185 6.05232 6.06943 6.09227 6.10297 Alpha virt. eigenvalues -- 6.11830 6.17309 6.28692 6.29907 6.37695 Alpha virt. eigenvalues -- 6.42138 6.45163 6.50256 6.51068 6.53493 Alpha virt. eigenvalues -- 6.56468 6.58327 6.59233 6.62602 6.66484 Alpha virt. eigenvalues -- 6.70029 6.71356 6.74659 6.75292 6.77596 Alpha virt. eigenvalues -- 6.77958 6.82898 6.85205 6.89013 6.93873 Alpha virt. eigenvalues -- 6.99600 7.03040 7.03260 7.04802 7.07898 Alpha virt. eigenvalues -- 7.09088 7.12560 7.18428 7.22385 7.25405 Alpha virt. eigenvalues -- 7.32870 7.33617 7.36612 7.38548 7.46256 Alpha virt. eigenvalues -- 7.51138 7.51966 7.63698 7.71281 7.86248 Alpha virt. eigenvalues -- 7.91972 7.95363 7.98275 8.35064 8.50945 Alpha virt. eigenvalues -- 15.24491 15.86892 16.25986 17.47816 17.56775 Alpha virt. eigenvalues -- 17.71765 17.95109 18.01588 19.49457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.726540 0.312715 0.502765 0.199867 -0.007969 0.013243 2 H 0.312715 0.370635 -0.033135 -0.007095 0.050383 -0.003039 3 H 0.502765 -0.033135 0.447405 -0.030229 -0.095183 0.004290 4 H 0.199867 -0.007095 -0.030229 0.326981 0.039876 -0.007402 5 O -0.007969 0.050383 -0.095183 0.039876 8.475905 0.100533 6 C 0.013243 -0.003039 0.004290 -0.007402 0.100533 5.561408 7 H 0.005734 -0.001337 0.002910 0.000288 0.005064 0.373314 8 H 0.006088 -0.004047 0.000694 0.005786 -0.008920 0.314387 9 H -0.012389 0.007104 0.002122 -0.009200 -0.036898 0.400404 10 H 0.002694 0.008207 -0.000412 -0.004956 -0.025271 0.005810 11 O 0.012966 0.003823 0.002727 0.000804 -0.103032 -0.006896 12 O -0.002351 -0.003788 0.002642 -0.001504 0.002512 0.011029 13 C -0.003509 -0.002996 0.000727 0.000950 -0.012847 -0.005092 14 C -0.005301 0.004090 -0.001218 -0.003199 -0.002541 0.004531 15 H -0.000398 -0.000113 -0.000034 -0.000202 0.000774 -0.000114 16 H 0.005036 0.003942 -0.000042 -0.002436 -0.003916 0.001549 17 H -0.001474 0.000036 -0.000128 -0.001235 -0.001277 0.001607 18 C -0.019117 0.000424 -0.000943 -0.008641 0.015569 0.002869 19 H 0.002945 -0.002374 0.000723 -0.002885 -0.000421 0.001451 20 H 0.001578 -0.019191 0.000348 0.010858 0.009434 -0.002326 21 H -0.000007 0.004806 -0.000086 -0.003115 -0.003411 0.000777 22 C 0.004083 0.002626 0.000688 -0.001297 -0.004943 -0.003945 23 H 0.000443 0.000045 0.000024 0.000025 0.000324 -0.000418 24 H 0.000319 0.000200 0.000018 0.000089 0.000287 -0.000482 25 H 0.000272 0.000139 0.000063 0.000018 -0.000446 -0.000204 7 8 9 10 11 12 1 C 0.005734 0.006088 -0.012389 0.002694 0.012966 -0.002351 2 H -0.001337 -0.004047 0.007104 0.008207 0.003823 -0.003788 3 H 0.002910 0.000694 0.002122 -0.000412 0.002727 0.002642 4 H 0.000288 0.005786 -0.009200 -0.004956 0.000804 -0.001504 5 O 0.005064 -0.008920 -0.036898 -0.025271 -0.103032 0.002512 6 C 0.373314 0.314387 0.400404 0.005810 -0.006896 0.011029 7 H 0.325497 0.014119 -0.015528 -0.002328 0.020296 0.000922 8 H 0.014119 0.282960 -0.002931 0.001162 0.002747 -0.004779 9 H -0.015528 -0.002931 0.380651 0.002771 -0.003764 0.002214 10 H -0.002328 0.001162 0.002771 0.570162 0.066000 0.023295 11 O 0.020296 0.002747 -0.003764 0.066000 8.899445 -0.267685 12 O 0.000922 -0.004779 0.002214 0.023295 -0.267685 8.949791 13 C 0.000127 0.000411 -0.000445 -0.029185 -0.085388 -0.273614 14 C 0.000309 -0.000175 0.000498 0.002048 0.023087 0.029942 15 H -0.000042 0.000225 -0.000065 0.000105 0.000733 -0.001233 16 H 0.000032 -0.000736 0.001107 0.001804 0.001510 0.012804 17 H 0.000194 -0.000398 0.000138 0.000613 -0.003909 0.016340 18 C 0.000472 -0.000160 -0.000313 0.017331 -0.017798 0.085559 19 H 0.000228 0.000114 0.000203 -0.006248 0.010535 0.011224 20 H -0.000355 0.001482 -0.000870 -0.003640 -0.029786 0.019530 21 H 0.000144 -0.000663 0.000123 0.002556 0.015217 -0.010987 22 C -0.000466 0.000222 0.000223 0.002630 0.000043 -0.050607 23 H -0.000081 0.000035 -0.000023 0.000629 0.001521 -0.002080 24 H -0.000044 -0.000070 -0.000009 0.001883 -0.010968 0.003676 25 H 0.000004 0.000096 0.000004 -0.000984 0.002742 -0.004295 13 14 15 16 17 18 1 C -0.003509 -0.005301 -0.000398 0.005036 -0.001474 -0.019117 2 H -0.002996 0.004090 -0.000113 0.003942 0.000036 0.000424 3 H 0.000727 -0.001218 -0.000034 -0.000042 -0.000128 -0.000943 4 H 0.000950 -0.003199 -0.000202 -0.002436 -0.001235 -0.008641 5 O -0.012847 -0.002541 0.000774 -0.003916 -0.001277 0.015569 6 C -0.005092 0.004531 -0.000114 0.001549 0.001607 0.002869 7 H 0.000127 0.000309 -0.000042 0.000032 0.000194 0.000472 8 H 0.000411 -0.000175 0.000225 -0.000736 -0.000398 -0.000160 9 H -0.000445 0.000498 -0.000065 0.001107 0.000138 -0.000313 10 H -0.029185 0.002048 0.000105 0.001804 0.000613 0.017331 11 O -0.085388 0.023087 0.000733 0.001510 -0.003909 -0.017798 12 O -0.273614 0.029942 -0.001233 0.012804 0.016340 0.085559 13 C 5.581405 -0.535513 -0.023967 -0.110469 -0.058334 -0.229574 14 C -0.535513 6.734403 0.447337 0.408917 0.457119 -0.007345 15 H -0.023967 0.447337 0.354788 -0.001964 -0.003549 -0.007329 16 H -0.110469 0.408917 -0.001964 0.386438 0.008637 -0.041216 17 H -0.058334 0.457119 -0.003549 0.008637 0.417931 0.023813 18 C -0.229574 -0.007345 -0.007329 -0.041216 0.023813 6.401495 19 H -0.020727 0.033390 0.002771 -0.003700 0.006573 0.408006 20 H 0.078618 -0.125714 -0.005215 -0.036857 -0.005933 0.303998 21 H -0.098393 0.056021 -0.004294 0.013651 0.002895 0.467410 22 C -0.463376 -0.133273 -0.024233 0.031324 -0.085082 -0.064689 23 H -0.066517 -0.043721 -0.005407 0.000109 -0.018553 0.000413 24 H -0.051417 0.008349 0.000424 0.002991 -0.003471 -0.034677 25 H -0.025673 -0.020626 -0.002603 0.002751 -0.007586 -0.012891 19 20 21 22 23 24 1 C 0.002945 0.001578 -0.000007 0.004083 0.000443 0.000319 2 H -0.002374 -0.019191 0.004806 0.002626 0.000045 0.000200 3 H 0.000723 0.000348 -0.000086 0.000688 0.000024 0.000018 4 H -0.002885 0.010858 -0.003115 -0.001297 0.000025 0.000089 5 O -0.000421 0.009434 -0.003411 -0.004943 0.000324 0.000287 6 C 0.001451 -0.002326 0.000777 -0.003945 -0.000418 -0.000482 7 H 0.000228 -0.000355 0.000144 -0.000466 -0.000081 -0.000044 8 H 0.000114 0.001482 -0.000663 0.000222 0.000035 -0.000070 9 H 0.000203 -0.000870 0.000123 0.000223 -0.000023 -0.000009 10 H -0.006248 -0.003640 0.002556 0.002630 0.000629 0.001883 11 O 0.010535 -0.029786 0.015217 0.000043 0.001521 -0.010968 12 O 0.011224 0.019530 -0.010987 -0.050607 -0.002080 0.003676 13 C -0.020727 0.078618 -0.098393 -0.463376 -0.066517 -0.051417 14 C 0.033390 -0.125714 0.056021 -0.133273 -0.043721 0.008349 15 H 0.002771 -0.005215 -0.004294 -0.024233 -0.005407 0.000424 16 H -0.003700 -0.036857 0.013651 0.031324 0.000109 0.002991 17 H 0.006573 -0.005933 0.002895 -0.085082 -0.018553 -0.003471 18 C 0.408006 0.303998 0.467410 -0.064689 0.000413 -0.034677 19 H 0.434667 0.025488 -0.053884 -0.105540 -0.008907 -0.020661 20 H 0.025488 0.593535 -0.163356 0.011822 0.002813 -0.005266 21 H -0.053884 -0.163356 0.650798 0.017035 0.002028 0.007408 22 C -0.105540 0.011822 0.017035 6.999702 0.506562 0.438227 23 H -0.008907 0.002813 0.002028 0.506562 0.386182 0.016737 24 H -0.020661 -0.005266 0.007408 0.438227 0.016737 0.350400 25 H -0.002426 0.004273 -0.010660 0.433556 0.007908 -0.001860 25 1 C 0.000272 2 H 0.000139 3 H 0.000063 4 H 0.000018 5 O -0.000446 6 C -0.000204 7 H 0.000004 8 H 0.000096 9 H 0.000004 10 H -0.000984 11 O 0.002742 12 O -0.004295 13 C -0.025673 14 C -0.020626 15 H -0.002603 16 H 0.002751 17 H -0.007586 18 C -0.012891 19 H -0.002426 20 H 0.004273 21 H -0.010660 22 C 0.433556 23 H 0.007908 24 H -0.001860 25 H 0.366172 Mulliken charges: 1 1 C -0.744773 2 H 0.307939 3 H 0.193262 4 H 0.497853 5 O -0.393586 6 C -0.767286 7 H 0.270528 8 H 0.392351 9 H 0.284872 10 H 0.363324 11 O -0.534970 12 O -0.548559 13 C 2.434799 14 C -1.331416 15 H 0.273606 16 H 0.318733 17 H 0.255032 18 C -1.282665 19 H 0.289455 20 H 0.334729 21 H 0.107987 22 C -1.511289 23 H 0.219903 24 H 0.297916 25 H 0.272256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.254280 5 O -0.393586 6 C 0.180465 11 O -0.171645 12 O -0.548559 13 C 2.434799 14 C -0.484045 18 C -0.550494 22 C -0.721214 APT charges: 1 1 C 0.433225 2 H 0.005003 3 H -0.045974 4 H -0.023647 5 O -0.784336 6 C 0.453976 7 H 0.007362 8 H -0.017535 9 H -0.042532 10 H 0.401846 11 O -0.415929 12 O -0.384506 13 C 0.503858 14 C -0.000024 15 H -0.003777 16 H -0.010144 17 H -0.001367 18 C -0.035798 19 H 0.010222 20 H -0.015879 21 H -0.004235 22 C -0.025377 23 H -0.008509 24 H 0.012056 25 H -0.007980 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.368607 5 O -0.784336 6 C 0.401272 11 O -0.014083 12 O -0.384506 13 C 0.503858 14 C -0.015311 18 C -0.045690 22 C -0.029809 Electronic spatial extent (au): = 1757.2101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8263 Y= 2.2098 Z= 0.6851 Tot= 2.4567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2690 YY= -58.8337 ZZ= -58.7045 XY= 0.3621 XZ= -2.2252 YZ= -1.1823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0001 YY= -2.5647 ZZ= -2.4354 XY= 0.3621 XZ= -2.2252 YZ= -1.1823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3108 YYY= -3.8880 ZZZ= -2.8344 XYY= -10.3581 XXY= -0.5314 XXZ= 8.7653 XZZ= -3.6199 YZZ= -2.4730 YYZ= 0.0047 XYZ= 1.4228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1571.2512 YYYY= -416.5240 ZZZZ= -305.2328 XXXY= 9.3583 XXXZ= -25.5092 YYYX= 2.3079 YYYZ= -1.2697 ZZZX= 7.1595 ZZZY= 0.0557 XXYY= -317.9833 XXZZ= -326.2793 YYZZ= -119.6793 XXYZ= -8.6711 YYXZ= 4.1395 ZZXY= -2.3276 N-N= 5.226401477701D+02 E-N=-2.129667110174D+03 KE= 4.610844225275D+02 Exact polarizability: 103.564 1.203 92.776 0.417 0.122 88.638 Approx polarizability: 98.771 2.394 98.421 1.318 2.317 98.655 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 --- -3.2490 -0.0009 -0.0002 0.0005 3.7986 10.2996 Low frequencies --- 35.5480 38.5868 61.9335 Diagonal vibrational polarizability: 77.7452338 33.0251253 23.3550854 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 -- 35.5214 38.5400 61.9226 Red. masses -- 2.6926 3.1604 4.4208 Frc consts -- 0.0020 0.0028 0.0100 IR Inten -- 2.6995 0.9698 1.2376 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.19 -0.03 -0.02 -0.15 0.08 0.13 0.04 2 1 0.00 0.11 0.20 -0.15 -0.13 -0.24 0.06 0.19 0.06 3 1 0.14 0.02 0.35 -0.01 -0.01 -0.10 0.06 0.06 0.07 4 1 0.19 -0.15 0.13 0.05 0.10 -0.25 0.07 0.12 0.05 5 8 -0.01 0.03 0.01 -0.01 -0.05 0.05 0.15 0.13 -0.03 6 6 0.05 -0.09 -0.03 0.19 0.09 0.20 0.19 0.05 -0.05 7 1 -0.04 -0.06 -0.16 0.18 0.06 0.35 0.23 0.06 -0.10 8 1 0.14 -0.25 -0.08 0.31 0.21 0.07 0.19 0.05 -0.06 9 1 0.11 -0.07 0.11 0.22 0.10 0.30 0.17 0.00 -0.03 10 1 -0.02 0.02 -0.10 -0.03 -0.02 -0.11 0.08 -0.07 -0.07 11 8 -0.02 0.03 -0.07 0.00 0.04 -0.16 0.01 -0.18 0.04 12 8 -0.06 0.05 -0.07 -0.05 -0.02 -0.09 0.00 -0.17 0.03 13 6 -0.02 0.01 -0.02 -0.03 -0.01 0.01 -0.09 -0.02 0.00 14 6 -0.12 0.09 -0.03 -0.12 -0.06 0.07 -0.15 0.03 -0.01 15 1 -0.08 0.05 0.01 -0.10 -0.06 0.15 -0.23 0.14 -0.02 16 1 -0.13 0.15 -0.16 -0.14 -0.06 0.03 -0.23 -0.07 0.00 17 1 -0.22 0.14 0.04 -0.18 -0.09 0.05 -0.05 0.06 -0.01 18 6 0.09 -0.06 -0.12 0.05 0.03 0.03 -0.24 -0.06 0.00 19 1 0.18 -0.12 -0.12 0.12 0.06 -0.02 -0.21 -0.11 0.01 20 1 0.06 -0.04 -0.24 0.01 0.01 0.00 -0.30 -0.14 0.02 21 1 0.12 -0.08 -0.06 0.06 0.04 0.12 -0.30 0.03 -0.02 22 6 0.00 -0.05 0.14 0.00 0.00 0.05 0.02 0.11 -0.02 23 1 -0.07 0.01 0.22 -0.05 -0.02 0.04 0.14 0.14 -0.02 24 1 0.05 -0.12 0.16 0.06 0.03 0.02 0.05 0.06 0.00 25 1 0.02 -0.08 0.16 0.01 0.01 0.13 -0.06 0.22 -0.06 4 5 6 A A A Frequencies -- 78.0898 93.9455 143.1239 Red. masses -- 2.6090 2.6679 1.9794 Frc consts -- 0.0094 0.0139 0.0239 IR Inten -- 0.1730 4.6977 4.6366 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 -0.01 0.10 -0.04 -0.05 0.02 0.00 0.02 2 1 0.40 -0.20 -0.01 -0.05 -0.01 -0.09 0.23 -0.03 0.09 3 1 0.37 0.11 -0.06 0.18 0.01 0.16 -0.10 -0.07 -0.26 4 1 0.30 -0.21 0.00 0.26 -0.14 -0.17 -0.21 0.11 0.20 5 8 0.01 -0.07 0.04 -0.02 -0.02 -0.10 0.19 -0.03 0.06 6 6 -0.15 0.07 0.05 0.18 -0.06 -0.04 0.02 -0.02 0.00 7 1 -0.38 0.08 0.08 0.01 -0.03 -0.10 0.37 -0.07 0.08 8 1 -0.14 -0.06 0.06 0.39 -0.21 -0.20 -0.25 0.25 0.19 9 1 -0.07 0.29 0.02 0.30 0.02 0.22 -0.18 -0.25 -0.33 10 1 -0.04 -0.13 0.02 -0.03 0.01 0.00 -0.01 -0.04 -0.04 11 8 0.02 -0.03 -0.04 -0.05 0.00 0.11 0.00 -0.01 0.00 12 8 -0.02 -0.01 -0.03 -0.08 0.11 0.05 -0.08 0.08 -0.03 13 6 -0.03 0.03 -0.01 -0.04 0.03 0.01 -0.04 0.02 -0.01 14 6 -0.06 0.00 0.01 0.07 -0.02 0.01 -0.02 -0.01 -0.01 15 1 -0.09 0.06 0.02 0.06 -0.03 -0.05 -0.03 0.00 -0.01 16 1 -0.09 -0.05 0.04 0.10 -0.02 0.09 -0.02 -0.02 0.02 17 1 -0.01 -0.01 -0.01 0.12 -0.05 -0.03 0.00 -0.02 -0.03 18 6 -0.04 0.05 0.01 -0.02 0.07 0.04 0.02 0.04 -0.01 19 1 -0.11 0.07 0.03 -0.20 0.10 0.09 -0.09 0.06 0.02 20 1 0.01 0.09 0.05 0.11 0.18 0.12 0.13 0.14 0.02 21 1 -0.03 0.00 -0.03 0.02 -0.06 -0.07 0.07 -0.08 -0.08 22 6 -0.01 0.06 -0.03 -0.14 -0.04 -0.05 -0.10 -0.05 0.00 23 1 -0.02 0.03 -0.06 -0.21 -0.11 -0.10 -0.23 -0.12 -0.04 24 1 0.02 0.10 -0.06 -0.17 0.05 -0.09 -0.07 0.05 -0.07 25 1 -0.01 0.09 0.02 -0.09 -0.11 0.00 -0.03 -0.11 0.11 7 8 9 A A A Frequencies -- 185.0063 206.2998 226.0824 Red. masses -- 1.2225 1.0515 2.2364 Frc consts -- 0.0247 0.0264 0.0673 IR Inten -- 1.9236 0.3812 3.9209 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.02 0.04 -0.01 0.00 0.05 -0.02 -0.02 2 1 0.10 -0.04 0.00 -0.34 0.05 -0.12 0.20 -0.07 0.01 3 1 0.04 0.00 -0.07 0.15 -0.02 0.42 0.04 0.03 -0.16 4 1 0.01 -0.02 0.02 0.36 -0.07 -0.27 -0.04 -0.04 0.06 5 8 0.04 -0.02 0.00 -0.03 0.00 -0.01 0.01 -0.02 -0.01 6 6 0.02 -0.02 -0.01 -0.02 0.01 -0.01 0.04 -0.03 -0.01 7 1 0.08 -0.02 0.01 0.36 -0.05 0.12 0.13 -0.04 0.01 8 1 -0.02 0.04 0.02 -0.20 0.34 0.10 0.01 0.04 0.00 9 1 -0.01 -0.05 -0.06 -0.20 -0.26 -0.22 0.00 -0.10 -0.03 10 1 -0.05 0.08 0.04 0.00 0.01 0.01 -0.11 0.24 0.10 11 8 -0.05 0.07 -0.01 -0.01 0.00 0.00 -0.11 0.20 -0.06 12 8 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.05 13 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.03 0.03 14 6 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.02 15 1 0.22 -0.30 0.07 -0.01 0.01 0.00 -0.23 0.40 -0.19 16 1 0.18 0.27 -0.15 -0.01 -0.02 0.01 -0.15 -0.27 0.17 17 1 -0.31 0.00 0.08 0.02 0.00 0.00 0.48 0.10 -0.08 18 6 -0.03 0.00 0.02 0.00 0.00 0.00 -0.07 -0.08 0.01 19 1 0.19 -0.01 -0.07 -0.01 0.00 0.00 -0.18 -0.11 0.07 20 1 -0.21 -0.16 -0.05 0.00 0.01 0.00 0.00 -0.03 0.06 21 1 -0.10 0.18 0.19 0.00 -0.01 0.00 -0.07 -0.12 -0.11 22 6 -0.03 -0.01 -0.01 0.01 0.01 0.00 0.02 -0.03 0.04 23 1 0.23 0.18 0.11 0.01 0.00 -0.01 0.04 0.00 0.07 24 1 -0.20 -0.23 0.17 0.01 0.01 -0.01 0.01 -0.06 0.06 25 1 -0.13 0.03 -0.36 0.00 0.01 0.00 0.01 -0.02 0.01 10 11 12 A A A Frequencies -- 257.5510 259.3867 275.7385 Red. masses -- 1.1651 1.0470 1.8234 Frc consts -- 0.0455 0.0415 0.0817 IR Inten -- 0.3818 0.2697 11.8644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.05 0.01 -0.02 2 1 0.06 -0.01 0.01 0.00 -0.01 -0.01 -0.46 0.07 -0.15 3 1 0.01 0.02 -0.04 0.02 -0.01 0.01 -0.05 -0.18 0.31 4 1 -0.02 -0.02 0.02 0.02 0.00 -0.02 0.18 0.15 -0.27 5 8 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.14 -0.02 0.05 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 0.01 -0.01 7 1 0.05 -0.01 0.01 -0.02 0.00 0.00 -0.38 0.06 -0.11 8 1 0.01 0.03 0.00 0.00 -0.01 0.00 -0.03 -0.27 0.01 9 1 0.00 -0.04 0.00 0.00 0.02 -0.01 0.06 0.28 0.00 10 1 -0.02 0.06 0.04 0.00 0.02 0.01 0.04 -0.01 -0.03 11 8 -0.02 0.05 -0.01 -0.01 0.02 0.01 0.07 0.04 -0.08 12 8 0.03 -0.04 0.02 0.00 0.01 0.02 -0.01 -0.01 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.02 14 6 0.01 0.01 -0.01 0.02 0.01 -0.02 0.05 0.04 -0.02 15 1 0.23 -0.31 0.07 -0.01 0.05 -0.05 0.07 -0.01 -0.10 16 1 0.18 0.31 -0.19 0.00 -0.03 0.02 0.10 0.09 -0.01 17 1 -0.35 0.02 0.09 0.08 0.02 -0.02 0.07 0.07 0.01 18 6 -0.05 -0.03 -0.01 -0.02 -0.01 0.00 -0.07 -0.01 0.03 19 1 -0.26 -0.06 0.09 0.40 -0.03 -0.16 -0.16 -0.02 0.07 20 1 0.09 0.08 0.07 -0.34 -0.29 -0.15 -0.03 0.01 0.08 21 1 -0.03 -0.16 -0.20 -0.12 0.30 0.33 -0.09 -0.03 -0.06 22 6 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.06 -0.05 0.04 23 1 -0.20 -0.16 -0.11 -0.27 -0.21 -0.14 -0.10 -0.03 0.07 24 1 0.21 0.25 -0.18 0.13 0.23 -0.20 -0.08 -0.07 0.06 25 1 0.12 0.00 0.35 0.09 -0.07 0.32 -0.03 -0.10 0.02 13 14 15 A A A Frequencies -- 293.9198 351.3301 371.2763 Red. masses -- 2.8416 2.4785 2.8194 Frc consts -- 0.1446 0.1802 0.2290 IR Inten -- 10.1858 2.0498 2.3202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 2 1 0.28 -0.01 0.14 0.00 0.00 0.01 0.03 0.01 0.03 3 1 0.03 0.14 -0.14 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 -0.12 -0.14 0.20 0.00 0.00 0.01 -0.02 -0.03 0.04 5 8 -0.14 0.03 -0.04 0.01 0.00 0.00 -0.02 0.00 -0.01 6 6 0.02 0.03 0.02 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.24 -0.01 0.12 -0.01 0.01 0.01 0.01 0.01 0.03 8 1 0.02 0.25 -0.02 -0.01 0.01 0.00 0.01 0.05 -0.01 9 1 -0.05 -0.15 0.02 0.00 0.02 -0.01 0.00 0.01 0.01 10 1 0.15 -0.16 -0.18 -0.02 -0.05 -0.07 0.13 0.00 -0.02 11 8 0.20 -0.04 -0.11 0.00 0.00 0.00 0.18 0.10 0.00 12 8 -0.03 -0.01 -0.02 -0.09 0.13 -0.05 0.03 0.05 0.08 13 6 -0.02 0.00 0.03 -0.02 0.03 -0.01 0.02 0.03 0.06 14 6 0.11 0.07 -0.04 0.12 -0.16 0.04 -0.08 -0.03 0.13 15 1 0.12 0.02 -0.21 0.14 -0.20 0.04 -0.09 0.02 0.31 16 1 0.19 0.14 -0.01 0.21 -0.18 0.29 -0.16 -0.11 0.10 17 1 0.19 0.13 0.00 0.18 -0.34 -0.14 -0.16 -0.11 0.08 18 6 -0.11 0.02 0.07 -0.10 -0.08 -0.09 -0.01 -0.15 -0.10 19 1 -0.11 0.04 0.06 -0.08 -0.24 -0.01 0.03 -0.39 0.01 20 1 -0.15 -0.07 0.15 -0.20 -0.15 -0.15 -0.05 -0.10 -0.29 21 1 -0.17 0.11 0.06 -0.19 0.01 -0.20 -0.03 -0.19 -0.23 22 6 -0.08 -0.08 0.08 0.09 0.10 0.10 -0.10 0.00 -0.13 23 1 -0.14 -0.02 0.16 0.15 0.19 0.18 -0.02 -0.11 -0.26 24 1 -0.11 -0.15 0.13 0.26 -0.02 0.11 -0.31 0.14 -0.14 25 1 -0.04 -0.17 0.04 0.02 0.23 0.15 -0.10 -0.04 -0.25 16 17 18 A A A Frequencies -- 418.5114 429.1171 475.6983 Red. masses -- 2.3428 2.3368 2.9434 Frc consts -- 0.2418 0.2535 0.3924 IR Inten -- 0.8615 3.2256 6.5061 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.06 0.12 -0.14 0.00 0.01 -0.01 2 1 0.00 -0.01 -0.01 0.05 -0.20 -0.28 -0.01 -0.01 -0.02 3 1 0.02 0.01 0.00 0.12 0.30 -0.24 0.01 0.01 0.00 4 1 0.02 0.00 -0.02 0.14 0.28 -0.25 0.02 0.02 -0.02 5 8 0.00 0.00 0.00 -0.05 0.09 0.15 0.00 0.00 0.01 6 6 0.00 -0.01 0.00 -0.03 -0.18 0.01 0.00 -0.01 0.00 7 1 0.01 -0.01 -0.01 0.09 -0.13 -0.31 0.00 -0.01 -0.01 8 1 0.00 -0.01 0.00 -0.07 -0.37 0.07 -0.01 -0.02 0.01 9 1 0.00 -0.02 0.00 -0.09 -0.40 0.09 -0.01 -0.02 0.00 10 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.00 -0.05 -0.12 11 8 0.02 0.04 0.06 0.03 -0.02 -0.01 0.01 0.00 0.00 12 8 0.12 0.08 -0.04 0.00 0.00 0.00 -0.13 0.17 -0.05 13 6 0.10 0.03 -0.11 -0.01 0.01 0.01 0.08 -0.13 0.04 14 6 -0.10 -0.07 -0.01 0.01 0.00 0.01 -0.04 0.06 -0.02 15 1 -0.11 0.02 0.28 0.01 -0.01 0.00 -0.09 0.13 -0.05 16 1 -0.24 -0.19 -0.08 0.02 0.00 0.03 -0.14 0.08 -0.29 17 1 -0.24 -0.17 -0.07 0.02 -0.01 0.00 -0.08 0.27 0.18 18 6 -0.12 0.08 -0.01 0.00 0.00 -0.01 -0.02 -0.11 0.16 19 1 -0.24 0.12 0.01 0.02 -0.02 -0.01 -0.13 -0.07 0.18 20 1 -0.17 -0.09 0.21 -0.01 0.00 -0.04 -0.06 -0.25 0.36 21 1 -0.27 0.26 -0.13 0.00 -0.01 -0.01 -0.14 0.02 0.07 22 6 0.04 -0.14 0.04 -0.02 0.01 0.00 0.15 -0.06 -0.11 23 1 -0.18 -0.05 0.18 -0.02 0.01 0.00 0.36 -0.15 -0.24 24 1 0.02 -0.25 0.11 -0.03 0.01 0.01 0.16 0.04 -0.17 25 1 0.15 -0.34 0.04 -0.01 0.00 -0.01 0.04 0.13 -0.12 19 20 21 A A A Frequencies -- 546.6789 715.7721 764.9293 Red. masses -- 3.4238 1.0420 3.8628 Frc consts -- 0.6029 0.3145 1.3317 IR Inten -- 4.4516 87.4775 1.7309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 3 1 0.00 0.01 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 5 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.02 0.00 -0.02 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 0.01 -0.03 0.01 0.00 0.00 0.00 10 1 0.11 -0.01 0.01 -0.40 -0.64 0.65 -0.04 -0.11 -0.04 11 8 0.17 0.14 0.06 0.01 0.01 -0.03 0.01 0.00 -0.04 12 8 -0.05 0.01 0.16 0.01 0.01 0.00 -0.16 -0.07 0.14 13 6 -0.15 -0.12 -0.07 -0.01 0.00 0.00 -0.03 -0.02 0.01 14 6 -0.10 -0.13 -0.21 0.00 0.00 0.00 0.04 0.08 0.17 15 1 -0.10 -0.14 -0.24 0.00 0.00 -0.01 0.05 0.10 0.21 16 1 -0.09 -0.13 -0.20 0.00 0.00 0.00 0.05 0.08 0.19 17 1 -0.09 -0.13 -0.21 0.00 0.00 0.00 0.04 0.09 0.19 18 6 0.02 0.03 0.00 0.00 0.00 0.00 -0.07 0.18 -0.20 19 1 0.04 0.33 -0.16 0.00 -0.01 0.01 -0.04 0.27 -0.26 20 1 0.15 0.15 0.07 -0.01 -0.02 0.01 -0.03 0.25 -0.23 21 1 0.18 -0.11 0.26 0.00 0.01 0.02 -0.02 0.15 -0.12 22 6 0.03 0.01 0.01 0.00 0.00 0.00 0.19 -0.19 -0.08 23 1 0.17 0.11 0.08 0.01 0.00 0.00 0.28 -0.18 -0.10 24 1 0.33 -0.12 -0.02 0.01 0.00 0.00 0.29 -0.21 -0.11 25 1 -0.10 0.28 0.14 -0.01 0.01 0.00 0.16 -0.10 -0.05 22 23 24 A A A Frequencies -- 896.7605 929.2010 938.0376 Red. masses -- 2.8086 1.6237 1.5615 Frc consts -- 1.3307 0.8260 0.8095 IR Inten -- 18.8767 0.0511 0.7080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.10 0.09 -0.01 -0.02 -0.01 0.00 0.01 -0.01 11 8 0.02 0.03 0.08 0.00 0.00 0.00 -0.01 -0.01 -0.02 12 8 0.16 0.06 -0.17 -0.01 0.01 -0.01 0.01 0.01 0.01 13 6 -0.17 -0.12 0.02 -0.07 0.09 -0.03 0.00 -0.04 -0.10 14 6 -0.05 0.01 0.15 -0.03 0.06 -0.01 0.09 0.08 0.07 15 1 -0.03 -0.15 -0.41 0.07 -0.08 0.06 0.08 0.21 0.51 16 1 0.22 0.27 0.26 0.10 0.05 0.31 -0.11 -0.12 0.01 17 1 0.25 0.22 0.27 -0.02 -0.20 -0.27 -0.15 -0.05 0.00 18 6 -0.07 0.00 -0.04 -0.05 -0.08 0.10 -0.01 -0.09 -0.01 19 1 0.01 0.17 -0.16 0.16 -0.06 0.01 -0.05 0.30 -0.20 20 1 0.03 0.14 -0.10 0.07 0.17 -0.15 0.13 -0.07 0.26 21 1 0.08 -0.15 0.17 0.19 -0.36 0.33 0.07 -0.10 0.27 22 6 -0.01 -0.07 -0.01 0.11 -0.01 -0.08 -0.09 0.01 -0.03 23 1 0.17 -0.07 -0.05 -0.21 0.07 0.09 -0.05 0.20 0.14 24 1 0.17 -0.07 -0.07 0.02 -0.19 0.05 0.27 -0.16 -0.05 25 1 -0.14 0.17 0.05 0.31 -0.37 -0.08 -0.16 0.23 0.18 25 26 27 A A A Frequencies -- 957.0443 969.1025 1025.0516 Red. masses -- 3.9711 1.2055 6.8710 Frc consts -- 2.1430 0.6670 4.2537 IR Inten -- 36.9325 0.0960 1.3889 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.29 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.06 0.57 0.10 0.00 0.01 0.00 0.00 0.01 0.00 3 1 0.00 0.11 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 -0.01 0.11 0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.05 -0.11 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.10 -0.19 0.23 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.18 -0.24 0.49 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 -0.05 -0.01 0.14 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 0.02 0.05 -0.03 0.00 0.00 0.00 -0.04 -0.25 0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.21 0.30 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.24 -0.27 -0.29 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 -0.07 14 6 0.00 0.01 -0.01 0.04 -0.06 0.02 0.03 0.05 0.04 15 1 0.01 0.00 0.03 -0.08 0.12 -0.03 0.05 0.04 0.12 16 1 0.00 -0.01 0.02 -0.12 -0.05 -0.35 0.07 0.06 0.14 17 1 -0.01 -0.03 -0.03 -0.01 0.22 0.30 0.04 0.01 0.00 18 6 0.00 0.00 0.00 -0.01 0.05 0.06 0.10 -0.03 0.00 19 1 -0.01 0.01 -0.01 0.14 -0.32 0.19 -0.13 -0.02 0.09 20 1 0.00 -0.01 0.02 -0.10 0.15 -0.34 -0.02 -0.30 0.30 21 1 0.00 0.01 0.01 0.03 -0.10 -0.11 -0.14 0.26 -0.20 22 6 0.01 0.00 0.00 -0.03 0.00 -0.08 0.00 0.05 -0.05 23 1 0.00 -0.02 -0.01 -0.18 0.26 0.22 -0.22 0.17 0.13 24 1 -0.03 0.02 0.01 0.30 -0.30 -0.01 0.06 -0.13 0.03 25 1 0.01 -0.02 -0.01 0.02 0.01 0.16 0.12 -0.13 0.02 28 29 30 A A A Frequencies -- 1049.0122 1061.1873 1132.9962 Red. masses -- 1.4208 1.5249 1.7097 Frc consts -- 0.9211 1.0118 1.2931 IR Inten -- 1.0310 1.8765 37.1561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.11 0.10 2 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.44 -0.14 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.34 -0.12 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.28 -0.10 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.10 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.14 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.14 0.43 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.28 -0.16 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.29 -0.19 10 1 0.01 0.03 0.00 0.01 0.01 -0.04 0.00 0.00 0.00 11 8 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 0.00 0.00 0.00 12 8 0.03 -0.01 0.02 0.00 0.02 0.08 0.00 0.00 0.00 13 6 -0.04 0.05 -0.02 0.01 -0.01 -0.05 0.00 0.00 0.00 14 6 -0.05 0.07 -0.02 -0.07 -0.03 0.07 0.00 0.00 0.00 15 1 0.06 -0.10 0.01 -0.06 -0.15 -0.36 0.00 0.00 0.00 16 1 0.11 0.07 0.35 0.16 0.21 0.13 0.00 0.00 0.01 17 1 0.00 -0.20 -0.29 0.21 0.14 0.17 0.00 0.00 0.00 18 6 0.09 0.03 0.05 0.07 -0.05 -0.04 0.00 0.00 0.00 19 1 -0.03 -0.30 0.27 -0.15 0.12 -0.03 0.00 0.00 0.00 20 1 -0.10 -0.17 0.03 0.04 -0.27 0.34 0.00 0.00 0.00 21 1 -0.11 0.18 -0.28 -0.09 0.20 -0.08 -0.01 0.01 0.00 22 6 -0.04 -0.09 -0.04 0.01 0.07 -0.07 0.00 0.00 0.00 23 1 0.21 0.03 0.02 -0.35 0.25 0.19 0.00 0.00 0.00 24 1 0.36 -0.16 -0.14 0.03 -0.19 0.07 0.00 0.00 0.00 25 1 -0.20 0.27 0.15 0.18 -0.20 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1173.5410 1209.1604 1215.5754 Red. masses -- 1.2201 1.3890 2.9688 Frc consts -- 0.9900 1.1965 2.5846 IR Inten -- 0.0414 6.7479 86.7870 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.03 -0.10 -0.01 -0.02 -0.03 -0.18 0.07 2 1 -0.21 0.00 -0.08 0.19 -0.10 0.05 -0.10 -0.49 -0.11 3 1 -0.15 -0.41 -0.15 0.16 0.43 0.12 0.01 0.10 -0.22 4 1 -0.08 0.48 0.06 0.11 -0.42 -0.10 0.10 0.27 -0.14 5 8 0.00 0.00 0.00 0.10 0.02 0.01 0.05 0.24 -0.12 6 6 -0.09 0.01 -0.03 -0.10 -0.01 -0.02 -0.02 -0.16 0.11 7 1 0.19 -0.05 0.10 0.18 -0.06 0.13 -0.21 -0.19 0.38 8 1 0.25 0.16 -0.36 0.27 0.17 -0.37 -0.08 0.21 0.09 9 1 -0.01 -0.16 0.42 0.00 -0.13 0.44 0.09 0.31 -0.19 10 1 0.01 0.01 -0.02 0.00 0.01 0.02 -0.02 -0.04 0.04 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 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1243.2229 1273.8115 1284.0603 Red. masses -- 2.4581 2.6113 1.6033 Frc consts -- 2.2384 2.4965 1.5575 IR Inten -- 61.3312 16.6144 6.7441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.04 0.02 0.12 2 1 -0.01 0.02 0.00 0.00 0.04 0.01 -0.05 -0.49 -0.11 3 1 -0.01 -0.01 0.00 0.01 -0.01 0.02 0.01 0.26 -0.21 4 1 0.00 0.00 0.01 -0.02 -0.01 0.02 0.18 0.23 -0.15 5 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 -0.06 -0.10 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.10 0.08 7 1 0.00 0.00 0.01 -0.01 -0.01 0.03 0.15 0.19 -0.44 8 1 0.00 -0.01 0.00 0.00 0.02 -0.01 0.03 -0.31 0.10 9 1 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.17 -0.29 0.07 10 1 -0.03 -0.07 -0.05 0.01 0.02 -0.02 0.01 0.01 0.01 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.05 -0.03 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 13 6 0.25 0.18 -0.03 -0.20 0.26 -0.09 -0.01 0.01 -0.01 14 6 -0.09 -0.06 0.03 0.07 -0.10 0.03 0.00 -0.01 0.00 15 1 -0.08 -0.15 -0.37 -0.17 0.25 -0.06 -0.01 0.01 0.00 16 1 0.13 0.21 -0.03 -0.05 -0.01 -0.36 0.00 0.00 -0.02 17 1 0.24 0.06 0.05 -0.08 0.18 0.31 0.00 0.01 0.02 18 6 -0.09 -0.05 0.00 0.06 -0.06 -0.01 0.00 -0.01 0.00 19 1 0.15 0.10 -0.17 -0.14 -0.08 0.09 -0.01 0.00 0.00 20 1 0.16 0.19 0.03 0.04 -0.26 0.34 0.00 -0.01 0.01 21 1 0.12 -0.22 0.31 0.02 0.04 0.16 0.00 0.01 0.01 22 6 -0.08 -0.08 0.01 0.04 -0.06 0.05 0.00 0.00 0.00 23 1 0.25 0.06 0.05 0.27 -0.25 -0.19 0.01 -0.01 -0.01 24 1 0.20 0.06 -0.15 0.12 0.08 -0.07 0.01 0.01 0.00 25 1 -0.24 0.28 0.14 0.01 -0.08 -0.19 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1297.4035 1402.6443 1405.5334 Red. masses -- 2.7562 1.3263 1.3293 Frc consts -- 2.7335 1.5374 1.5472 IR Inten -- 13.6966 22.0822 24.8007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 4 1 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.08 0.11 -0.01 -0.02 -0.01 0.01 0.03 0.03 11 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.01 13 6 -0.02 0.10 0.34 -0.02 0.03 -0.04 -0.02 0.03 0.04 14 6 0.02 -0.01 -0.06 0.02 0.01 0.06 -0.02 -0.06 -0.09 15 1 0.00 -0.04 -0.15 -0.03 0.01 -0.24 -0.06 0.14 0.39 16 1 -0.18 -0.17 -0.21 -0.10 -0.02 -0.18 0.24 0.10 0.26 17 1 -0.17 -0.18 -0.19 -0.08 -0.16 -0.10 0.07 0.29 0.23 18 6 0.01 -0.06 -0.09 0.03 -0.09 0.10 0.01 -0.01 -0.01 19 1 -0.18 0.31 -0.20 0.00 0.44 -0.19 -0.05 0.01 0.00 20 1 0.15 0.01 0.14 0.05 0.20 -0.41 0.04 0.02 0.01 21 1 -0.11 0.24 0.12 -0.29 0.24 -0.35 -0.03 0.07 0.05 22 6 -0.02 -0.02 -0.11 0.04 -0.04 0.00 0.08 -0.07 -0.04 23 1 0.05 0.18 0.09 -0.15 0.03 0.10 -0.26 0.16 0.25 24 1 0.26 -0.32 -0.02 -0.14 0.12 -0.02 -0.37 0.15 -0.01 25 1 0.12 -0.11 0.24 -0.10 0.19 -0.03 -0.15 0.38 0.16 40 41 42 A A A Frequencies -- 1427.2657 1467.3905 1473.6078 Red. masses -- 1.2381 1.1184 1.0462 Frc consts -- 1.4860 1.4188 1.3386 IR Inten -- 14.1931 0.7961 0.9289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.07 -0.01 -0.01 -0.01 0.00 2 1 -0.01 -0.01 0.00 -0.02 0.36 0.16 0.08 0.03 0.05 3 1 0.01 0.01 0.01 0.21 0.38 0.03 0.00 -0.01 0.02 4 1 -0.01 0.01 0.01 -0.09 0.41 -0.04 0.04 0.06 -0.06 5 8 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.03 0.05 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.14 0.05 -0.35 -0.01 0.01 -0.03 8 1 0.00 0.00 0.00 0.25 0.19 -0.24 0.02 0.03 -0.02 9 1 0.00 0.00 0.00 -0.01 0.25 -0.31 0.00 0.01 -0.02 10 1 -0.01 -0.03 -0.04 0.00 0.01 0.03 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.04 0.07 0.00 0.00 0.00 -0.02 0.03 -0.01 15 1 0.03 -0.08 -0.37 0.00 0.01 0.01 0.22 -0.32 0.08 16 1 -0.22 -0.12 -0.22 0.01 0.01 -0.01 -0.20 -0.20 -0.02 17 1 -0.14 -0.25 -0.18 0.01 0.00 0.00 0.21 0.14 0.06 18 6 -0.01 0.05 -0.05 0.00 0.00 0.00 0.00 -0.03 -0.02 19 1 -0.03 -0.25 0.12 -0.02 0.04 -0.01 -0.08 -0.18 0.11 20 1 -0.06 -0.14 0.22 -0.05 -0.04 -0.03 0.23 0.23 -0.03 21 1 0.18 -0.15 0.20 0.02 -0.04 -0.02 -0.12 0.29 0.24 22 6 0.07 -0.05 -0.03 0.00 0.00 0.00 0.02 0.00 0.03 23 1 -0.26 0.09 0.19 0.02 0.02 0.01 -0.31 -0.10 0.00 24 1 -0.31 0.12 0.01 -0.01 0.01 0.00 0.25 0.01 -0.07 25 1 -0.14 0.33 0.08 0.01 -0.01 0.02 -0.14 0.10 -0.39 43 44 45 A A A Frequencies -- 1487.9474 1491.1247 1493.3858 Red. masses -- 1.0442 1.0571 1.0457 Frc consts -- 1.3621 1.3848 1.3741 IR Inten -- 1.4474 5.2355 2.3503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.02 -0.02 -0.01 0.00 0.01 0.01 2 1 0.41 -0.09 0.12 0.18 0.01 0.08 -0.05 0.00 -0.02 3 1 -0.03 -0.19 0.28 0.04 -0.01 0.15 -0.02 -0.01 -0.06 4 1 0.08 0.23 -0.16 0.00 0.18 -0.06 0.02 -0.06 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.02 0.03 0.02 0.00 -0.02 -0.01 0.00 7 1 -0.28 0.05 -0.10 -0.33 0.02 0.11 0.24 -0.02 -0.05 8 1 0.07 0.20 -0.08 0.06 0.03 -0.05 -0.06 -0.05 0.05 9 1 -0.09 -0.19 -0.04 -0.13 -0.33 -0.03 0.10 0.23 0.04 10 1 0.01 0.02 0.02 -0.06 -0.15 -0.18 0.02 0.05 0.07 11 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 14 6 0.02 -0.01 0.00 0.00 0.02 -0.01 0.03 0.01 -0.02 15 1 -0.14 0.20 -0.11 0.18 -0.27 0.00 0.01 -0.04 -0.26 16 1 0.12 0.07 0.10 -0.18 -0.25 0.08 -0.07 -0.30 0.38 17 1 -0.23 -0.07 0.00 0.05 0.17 0.13 -0.43 0.15 0.23 18 6 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 19 1 0.25 -0.15 -0.04 -0.09 0.12 -0.01 0.25 -0.05 -0.08 20 1 0.21 0.15 0.17 -0.14 -0.11 -0.08 0.11 0.05 0.16 21 1 -0.10 0.11 -0.06 0.06 -0.10 -0.04 -0.05 0.00 -0.14 22 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 23 1 -0.05 -0.10 -0.09 0.24 0.21 0.15 0.06 0.16 0.15 24 1 -0.02 -0.13 0.08 -0.08 0.23 -0.12 0.07 0.22 -0.15 25 1 -0.02 0.06 0.02 0.10 -0.15 0.12 0.03 -0.11 -0.10 46 47 48 A A A Frequencies -- 1497.0514 1498.7481 1501.0801 Red. masses -- 1.0964 1.0691 1.0540 Frc consts -- 1.4477 1.4150 1.3992 IR Inten -- 3.3259 7.0781 10.3939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 0.02 -0.03 -0.02 0.00 -0.01 0.02 2 1 -0.14 0.42 0.17 -0.21 0.01 -0.08 -0.10 0.15 0.04 3 1 0.02 0.22 -0.39 0.17 0.23 0.12 -0.04 0.04 -0.25 4 1 0.18 0.06 -0.19 -0.27 0.08 0.22 0.13 -0.08 -0.08 5 8 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.04 -0.01 0.03 -0.01 0.00 7 1 -0.06 -0.03 0.23 -0.12 -0.03 0.34 -0.33 0.06 -0.15 8 1 -0.10 -0.15 0.10 0.14 -0.31 -0.08 -0.08 0.33 0.03 9 1 -0.01 -0.14 0.12 -0.16 -0.27 -0.17 -0.01 -0.19 0.14 10 1 -0.09 -0.22 -0.27 -0.01 -0.02 0.00 0.05 0.11 0.12 11 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 -0.01 -0.01 0.01 0.01 0.03 0.02 -0.01 0.02 14 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 15 1 -0.06 0.09 -0.07 -0.05 0.06 -0.03 -0.13 0.18 -0.06 16 1 0.04 0.00 0.08 0.04 0.00 0.08 0.12 0.10 0.05 17 1 -0.14 -0.01 0.02 -0.10 0.01 0.03 -0.15 -0.08 -0.03 18 6 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 19 1 0.01 -0.13 0.06 0.18 0.06 -0.10 -0.17 0.08 0.03 20 1 0.16 0.16 0.01 -0.02 -0.07 0.12 -0.15 -0.11 -0.11 21 1 -0.09 0.18 0.11 0.02 -0.12 -0.18 0.09 -0.10 0.06 22 6 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.02 23 1 0.07 -0.05 -0.08 -0.26 -0.11 -0.03 -0.15 0.09 0.15 24 1 -0.10 -0.10 0.09 0.18 -0.07 -0.01 0.25 0.19 -0.18 25 1 0.03 0.01 0.15 -0.11 0.10 -0.26 -0.06 -0.05 -0.34 49 50 51 A A A Frequencies -- 1504.9341 1505.1193 1512.3808 Red. masses -- 1.0599 1.0705 1.1011 Frc consts -- 1.4144 1.4288 1.4839 IR Inten -- 1.8367 14.3143 29.3312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.04 -0.03 -0.01 0.01 -0.04 -0.01 2 1 0.02 0.13 0.08 0.39 0.08 0.20 -0.11 0.04 -0.02 3 1 -0.03 0.02 -0.15 0.01 -0.05 0.18 0.19 0.25 0.15 4 1 0.13 0.03 -0.12 0.12 0.34 -0.23 -0.23 0.21 0.14 5 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 6 6 0.01 -0.01 -0.02 -0.01 0.02 -0.04 0.02 0.01 -0.04 7 1 -0.06 0.02 -0.13 0.31 -0.07 0.24 -0.12 0.01 0.04 8 1 -0.19 0.19 0.13 -0.17 -0.33 0.17 -0.25 0.06 0.21 9 1 0.09 0.02 0.24 0.10 0.14 0.15 0.07 -0.13 0.32 10 1 0.00 0.00 0.01 0.01 0.03 0.04 0.15 0.35 0.44 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 13 6 -0.01 0.04 0.02 0.01 0.00 0.02 -0.01 -0.01 -0.03 14 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 15 1 0.14 -0.21 0.09 -0.06 0.09 0.03 0.04 -0.05 0.01 16 1 -0.13 -0.11 -0.05 0.07 0.11 -0.05 -0.03 0.00 -0.06 17 1 0.17 0.11 0.04 0.02 -0.06 -0.06 0.08 -0.01 -0.02 18 6 -0.02 0.02 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 19 1 0.32 0.13 -0.19 -0.10 0.08 0.00 0.05 -0.11 0.03 20 1 -0.08 -0.17 0.22 -0.14 -0.11 -0.06 0.13 0.12 0.03 21 1 0.05 -0.26 -0.35 0.08 -0.11 0.00 -0.07 0.13 0.05 22 6 0.02 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 23 1 -0.14 -0.17 -0.13 -0.08 0.05 0.08 0.14 0.07 0.03 24 1 -0.01 -0.21 0.12 0.12 0.10 -0.09 -0.11 0.06 0.00 25 1 -0.07 0.16 0.00 -0.03 -0.02 -0.17 0.06 -0.06 0.14 52 53 54 A A A Frequencies -- 1516.8448 1530.6413 3005.1343 Red. masses -- 1.0606 1.0701 1.0342 Frc consts -- 1.4378 1.4771 5.5028 IR Inten -- 7.4723 9.0028 41.7416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.04 0.03 2 1 0.05 0.16 0.10 -0.05 0.00 -0.02 -0.09 -0.10 0.25 3 1 -0.14 -0.13 -0.28 0.01 0.03 -0.03 0.56 -0.26 -0.14 4 1 0.27 -0.13 -0.21 -0.01 -0.02 0.02 -0.41 -0.10 -0.43 5 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 7 1 -0.02 -0.03 0.20 0.01 0.00 -0.03 -0.01 -0.12 -0.03 8 1 0.25 -0.21 -0.19 0.00 0.03 0.00 0.17 0.03 0.18 9 1 -0.14 -0.09 -0.31 0.01 0.02 0.01 -0.26 0.11 0.07 10 1 0.14 0.35 0.42 -0.07 -0.17 -0.20 -0.01 0.00 0.00 11 8 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 12 8 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.02 -0.04 -0.02 0.02 0.00 0.00 0.00 14 6 -0.01 0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 15 1 0.05 -0.07 0.04 -0.02 0.06 0.20 0.00 0.00 0.00 16 1 -0.05 0.00 -0.09 0.05 0.21 -0.28 0.00 0.00 0.00 17 1 0.11 0.00 -0.03 0.27 -0.13 -0.18 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 19 1 0.12 -0.03 -0.03 0.35 -0.13 -0.09 0.00 0.00 0.00 20 1 0.03 0.00 0.09 0.19 0.09 0.28 0.00 0.00 0.00 21 1 -0.01 -0.02 -0.08 -0.10 0.05 -0.18 0.00 0.00 0.00 22 6 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 23 1 0.06 0.05 0.03 0.07 0.24 0.24 0.00 0.00 0.00 24 1 -0.06 0.05 -0.02 0.06 0.31 -0.21 0.00 0.00 0.00 25 1 0.03 -0.03 0.05 0.06 -0.16 -0.12 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3012.9870 3052.8475 3053.8464 Red. masses -- 1.0354 1.0349 1.0354 Frc consts -- 5.5380 5.6827 5.6892 IR Inten -- 54.7101 16.6381 27.2660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.25 -0.12 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 4 1 -0.18 -0.05 -0.19 0.01 0.00 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.27 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.39 -0.06 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.58 -0.24 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 -0.02 -0.04 0.00 -0.01 -0.01 15 1 0.00 0.00 0.00 0.39 0.25 -0.07 0.15 0.09 -0.03 16 1 0.00 0.00 0.00 -0.39 0.32 0.16 -0.14 0.12 0.06 17 1 0.00 0.00 0.00 0.08 -0.32 0.32 0.03 -0.12 0.12 18 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.03 0.02 19 1 0.00 0.00 0.00 0.09 0.12 0.21 -0.10 -0.15 -0.26 20 1 0.00 0.00 0.00 0.23 -0.21 -0.11 -0.27 0.25 0.13 21 1 0.00 0.00 0.00 -0.26 -0.16 0.07 0.32 0.20 -0.09 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 23 1 0.00 0.00 0.00 -0.01 0.04 -0.04 -0.06 0.28 -0.30 24 1 0.00 0.00 0.00 0.01 0.02 0.04 0.10 0.15 0.27 25 1 0.00 0.00 0.00 -0.05 -0.03 0.01 -0.39 -0.23 0.09 58 59 60 A A A Frequencies -- 3059.4697 3064.5431 3074.8918 Red. masses -- 1.0363 1.1041 1.1059 Frc consts -- 5.7151 6.1095 6.1608 IR Inten -- 15.2053 77.2982 13.8630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.01 -0.03 0.03 0.00 0.01 2 1 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 0.00 0.01 3 1 -0.02 0.01 0.01 0.57 -0.27 -0.16 -0.19 0.09 0.05 4 1 -0.02 -0.01 -0.02 0.45 0.13 0.50 -0.15 -0.04 -0.17 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.08 0.01 -0.03 7 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 8 1 -0.01 0.00 -0.01 0.15 0.03 0.18 0.46 0.10 0.52 9 1 -0.01 0.00 0.00 0.18 -0.07 -0.06 0.55 -0.24 -0.18 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.19 -0.12 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 0.20 -0.16 -0.08 0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.04 0.16 -0.17 0.00 0.01 -0.01 0.00 0.00 0.00 18 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.10 0.13 0.23 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.25 -0.23 -0.12 0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.28 -0.17 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.07 0.29 -0.30 0.00 0.02 -0.02 0.00 0.00 0.00 24 1 0.10 0.15 0.28 0.01 0.01 0.02 0.00 0.00 0.00 25 1 -0.38 -0.23 0.08 -0.02 -0.01 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3126.2835 3130.0088 3132.9275 Red. masses -- 1.1024 1.1022 1.1022 Frc consts -- 6.3479 6.3623 6.3737 IR Inten -- 4.6486 11.0280 44.0064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.02 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 0.01 0.00 -0.05 0.00 0.01 -0.06 0.05 -0.01 15 1 0.16 0.11 -0.03 0.35 0.23 -0.06 0.19 0.14 -0.04 16 1 0.22 -0.18 -0.09 0.26 -0.23 -0.11 0.44 -0.37 -0.20 17 1 0.02 -0.10 0.10 -0.01 0.01 0.00 0.07 -0.32 0.33 18 6 0.08 0.00 -0.02 0.01 0.00 -0.01 -0.04 0.00 0.01 19 1 0.00 -0.03 -0.05 0.02 0.02 0.03 0.00 0.02 0.03 20 1 -0.39 0.37 0.19 -0.06 0.05 0.03 0.21 -0.21 -0.10 21 1 -0.52 -0.33 0.14 -0.05 -0.03 0.01 0.29 0.19 -0.08 22 6 -0.01 -0.02 0.01 0.04 0.06 -0.03 -0.01 -0.02 0.02 23 1 -0.04 0.15 -0.17 0.10 -0.37 0.39 -0.04 0.16 -0.17 24 1 0.01 0.02 0.05 -0.03 -0.05 -0.13 0.00 0.00 0.01 25 1 0.21 0.12 -0.04 -0.50 -0.29 0.10 0.20 0.11 -0.04 64 65 66 A A A Frequencies -- 3139.3517 3143.4877 3144.0162 Red. masses -- 1.1023 1.0995 1.1019 Frc consts -- 6.4010 6.4011 6.4175 IR Inten -- 29.8198 16.4936 11.8573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.02 -0.08 -0.01 0.00 0.02 2 1 0.00 0.00 0.01 -0.31 -0.34 0.81 0.06 0.07 -0.17 3 1 0.00 0.00 0.00 -0.17 0.08 0.03 0.04 -0.02 -0.01 4 1 0.00 0.00 0.00 0.15 0.04 0.14 -0.03 -0.01 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 -0.09 -0.02 0.00 0.01 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 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 -0.07 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 15 1 0.54 0.34 -0.08 0.01 0.00 0.00 0.07 0.04 -0.01 16 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.02 0.01 17 1 -0.12 0.45 -0.47 0.00 0.00 -0.01 -0.02 0.08 -0.09 18 6 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.06 -0.06 19 1 -0.05 -0.06 -0.11 0.06 0.08 0.14 0.27 0.36 0.66 20 1 0.11 -0.10 -0.05 -0.04 0.03 0.01 -0.26 0.23 0.11 21 1 0.06 0.04 -0.02 0.07 0.04 -0.02 0.23 0.13 -0.07 22 6 -0.02 -0.02 0.01 0.00 0.00 0.01 0.01 0.00 0.03 23 1 -0.03 0.12 -0.13 -0.01 0.03 -0.03 -0.03 0.12 -0.12 24 1 0.02 0.04 0.08 -0.02 -0.03 -0.05 -0.07 -0.11 -0.19 25 1 0.20 0.11 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 67 68 69 A A A Frequencies -- 3149.4470 3150.7087 3600.3323 Red. masses -- 1.1017 1.0998 1.0690 Frc consts -- 6.4385 6.4325 8.1645 IR Inten -- 20.3598 15.1195 593.6146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.03 -0.04 0.09 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 4 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.08 -0.03 0.00 0.00 0.00 7 1 0.00 0.03 0.01 0.08 0.92 0.21 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.15 0.01 0.15 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 -0.18 0.06 0.04 0.01 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.89 -0.44 0.12 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.08 -0.11 -0.21 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.07 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.09 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.04 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.06 0.29 -0.28 0.00 -0.01 0.01 0.00 0.00 0.00 24 1 -0.24 -0.39 -0.69 0.01 0.01 0.02 0.00 0.00 0.00 25 1 -0.19 -0.11 0.06 0.01 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 721.947112303.416912449.22802 X 0.99994 -0.00122 -0.01060 Y 0.00082 0.99926 -0.03838 Z 0.01064 0.03837 0.99921 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11997 0.03760 0.03536 Rotational constants (GHZ): 2.49982 0.78351 0.73686 Zero-point vibrational energy 584014.4 (Joules/Mol) 139.58280 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.11 55.45 89.09 112.35 135.17 (Kelvin) 205.92 266.18 296.82 325.28 370.56 373.20 396.73 422.88 505.48 534.18 602.14 617.40 684.42 786.55 1029.84 1100.56 1290.24 1336.91 1349.63 1376.97 1394.32 1474.82 1509.29 1526.81 1630.13 1688.46 1739.71 1748.94 1788.72 1832.73 1847.47 1866.67 2018.09 2022.25 2053.51 2111.24 2120.19 2140.82 2145.39 2148.65 2153.92 2156.36 2159.72 2165.26 2165.53 2175.98 2182.40 2202.25 4323.71 4335.01 4392.36 4393.80 4401.89 4409.19 4424.08 4498.02 4503.38 4507.58 4516.82 4522.77 4523.53 4531.35 4533.16 5180.07 Zero-point correction= 0.222439 (Hartree/Particle) Thermal correction to Energy= 0.235909 Thermal correction to Enthalpy= 0.236853 Thermal correction to Gibbs Free Energy= 0.181890 Sum of electronic and zero-point Energies= -463.659969 Sum of electronic and thermal Energies= -463.646499 Sum of electronic and thermal Enthalpies= -463.645555 Sum of electronic and thermal Free Energies= -463.700518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.035 46.069 115.679 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.637 Rotational 0.889 2.981 29.789 Vibrational 146.257 40.107 45.253 Vibration 1 0.594 1.982 5.494 Vibration 2 0.594 1.981 5.333 Vibration 3 0.597 1.972 4.395 Vibration 4 0.599 1.964 3.938 Vibration 5 0.603 1.954 3.576 Vibration 6 0.616 1.910 2.762 Vibration 7 0.631 1.860 2.277 Vibration 8 0.641 1.831 2.076 Vibration 9 0.650 1.801 1.910 Vibration 10 0.667 1.750 1.678 Vibration 11 0.668 1.747 1.666 Vibration 12 0.677 1.718 1.560 Vibration 13 0.689 1.685 1.451 Vibration 14 0.728 1.573 1.160 Vibration 15 0.743 1.531 1.075 Vibration 16 0.781 1.430 0.897 Vibration 17 0.790 1.407 0.862 Vibration 18 0.832 1.304 0.722 Vibration 19 0.902 1.147 0.551 Q Log10(Q) Ln(Q) Total Bot 0.217061D-83 -83.663418 -192.642138 Total V=0 0.448090D+19 18.651366 42.946357 Vib (Bot) 0.481385D-97 -97.317508 -224.081842 Vib (Bot) 1 0.582666D+01 0.765420 1.762445 Vib (Bot) 2 0.536913D+01 0.729904 1.680666 Vib (Bot) 3 0.333410D+01 0.522978 1.204201 Vib (Bot) 4 0.263804D+01 0.421281 0.970035 Vib (Bot) 5 0.218702D+01 0.339853 0.782540 Vib (Bot) 6 0.141949D+01 0.152132 0.350297 Vib (Bot) 7 0.108374D+01 0.034927 0.080422 Vib (Bot) 8 0.964172D+00 -0.015845 -0.036486 Vib (Bot) 9 0.872662D+00 -0.059154 -0.136207 Vib (Bot) 10 0.755053D+00 -0.122022 -0.280967 Vib (Bot) 11 0.749037D+00 -0.125497 -0.288967 Vib (Bot) 12 0.698820D+00 -0.155635 -0.358363 Vib (Bot) 13 0.649233D+00 -0.187599 -0.431963 Vib (Bot) 14 0.524692D+00 -0.280095 -0.644944 Vib (Bot) 15 0.489932D+00 -0.309864 -0.713488 Vib (Bot) 16 0.420034D+00 -0.376716 -0.867420 Vib (Bot) 17 0.406320D+00 -0.391132 -0.900615 Vib (Bot) 18 0.352876D+00 -0.452378 -1.041639 Vib (Bot) 19 0.287980D+00 -0.540638 -1.244865 Vib (V=0) 0.993747D+05 4.997276 11.506653 Vib (V=0) 1 0.634808D+01 0.802642 1.848152 Vib (V=0) 2 0.589236D+01 0.770289 1.773657 Vib (V=0) 3 0.387138D+01 0.587866 1.353611 Vib (V=0) 4 0.318500D+01 0.503110 1.158453 Vib (V=0) 5 0.274345D+01 0.438297 1.009216 Vib (V=0) 6 0.200497D+01 0.302109 0.695631 Vib (V=0) 7 0.169352D+01 0.228792 0.526812 Vib (V=0) 8 0.158611D+01 0.200332 0.461282 Vib (V=0) 9 0.150575D+01 0.177754 0.409293 Vib (V=0) 10 0.140560D+01 0.147861 0.340462 Vib (V=0) 11 0.140059D+01 0.146310 0.336891 Vib (V=0) 12 0.135927D+01 0.133306 0.306949 Vib (V=0) 13 0.131945D+01 0.120394 0.277218 Vib (V=0) 14 0.122478D+01 0.088057 0.202759 Vib (V=0) 15 0.120002D+01 0.079190 0.182342 Vib (V=0) 16 0.115301D+01 0.061835 0.142380 Vib (V=0) 17 0.114428D+01 0.058532 0.134775 Vib (V=0) 18 0.111198D+01 0.046098 0.106143 Vib (V=0) 19 0.107700D+01 0.032217 0.074182 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.624151D+08 7.795290 17.949319 Rotational 0.722437D+06 5.858800 13.490386 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000053 0.000000270 0.000000080 2 1 0.000000071 0.000000239 0.000000164 3 1 0.000000047 -0.000000129 0.000000048 4 1 -0.000000147 -0.000000175 0.000000056 5 8 0.000000166 0.000000035 -0.000000176 6 6 -0.000000094 -0.000000310 -0.000000110 7 1 -0.000000014 -0.000000134 -0.000000572 8 1 -0.000000153 -0.000000309 -0.000000398 9 1 0.000000018 -0.000000248 -0.000000384 10 1 -0.000000401 -0.000000108 -0.000000464 11 8 0.000000412 0.000000809 -0.000000123 12 8 0.000000364 -0.000000345 0.000000175 13 6 -0.000000381 0.000000001 -0.000000216 14 6 -0.000000191 -0.000000213 0.000000526 15 1 -0.000000173 -0.000000225 0.000000390 16 1 0.000000056 -0.000000461 0.000000225 17 1 -0.000000207 -0.000000206 -0.000000133 18 6 -0.000000075 0.000000303 0.000000449 19 1 0.000000086 0.000000371 0.000000119 20 1 0.000000051 0.000000055 0.000000295 21 1 0.000000089 0.000000313 0.000000363 22 6 0.000000252 0.000000053 0.000000033 23 1 0.000000004 0.000000006 -0.000000222 24 1 0.000000068 0.000000247 -0.000000206 25 1 0.000000098 0.000000164 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000809 RMS 0.000000257 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000867 RMS 0.000000144 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 --- 0.00062 0.00141 0.00165 0.00257 0.00290 Eigenvalues --- 0.00296 0.00764 0.00898 0.01209 0.01509 Eigenvalues --- 0.01982 0.02648 0.03970 0.04369 0.04416 Eigenvalues --- 0.04448 0.04566 0.04613 0.04637 0.05454 Eigenvalues --- 0.06321 0.06348 0.06403 0.06416 0.06611 Eigenvalues --- 0.07530 0.12114 0.12150 0.12446 0.12692 Eigenvalues --- 0.12870 0.12907 0.13971 0.14003 0.14507 Eigenvalues --- 0.14922 0.15129 0.15659 0.17912 0.18231 Eigenvalues --- 0.18472 0.18561 0.19128 0.20136 0.22071 Eigenvalues --- 0.26521 0.28150 0.29066 0.31220 0.32578 Eigenvalues --- 0.32704 0.32795 0.32990 0.33962 0.34002 Eigenvalues --- 0.34087 0.34213 0.34283 0.34338 0.34637 Eigenvalues --- 0.34701 0.34809 0.34867 0.35000 0.35024 Eigenvalues --- 0.39334 0.40388 0.45506 0.49403 Angle between quadratic step and forces= 74.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004154 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 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R2 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 R3 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R4 2.66191 0.00000 0.00000 0.00000 0.00000 2.66191 R5 2.66836 0.00000 0.00000 0.00000 0.00000 2.66836 R6 3.45214 0.00000 0.00000 -0.00002 -0.00002 3.45213 R7 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 R8 2.06782 0.00000 0.00000 0.00000 0.00000 2.06781 R9 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R10 1.84112 0.00000 0.00000 0.00000 0.00000 1.84112 R11 2.69633 0.00000 0.00000 0.00000 0.00000 2.69633 R12 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R13 2.87748 0.00000 0.00000 0.00000 0.00000 2.87748 R14 2.88018 0.00000 0.00000 0.00000 0.00000 2.88018 R15 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R16 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R17 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R18 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R19 2.05720 0.00000 0.00000 0.00000 0.00000 2.05720 R20 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 R21 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023 R22 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R23 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R24 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 A1 1.90696 0.00000 0.00000 0.00000 0.00000 1.90696 A2 1.90659 0.00000 0.00000 0.00000 0.00000 1.90659 A3 1.87576 0.00000 0.00000 0.00000 0.00000 1.87577 A4 1.90589 0.00000 0.00000 0.00000 0.00000 1.90588 A5 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A6 1.93405 0.00000 0.00000 0.00000 0.00000 1.93405 A7 1.96060 0.00000 0.00000 0.00000 0.00000 1.96060 A8 1.94318 0.00000 0.00000 0.00001 0.00001 1.94318 A9 1.79782 0.00000 0.00000 0.00002 0.00002 1.79784 A10 1.87367 0.00000 0.00000 0.00000 0.00000 1.87367 A11 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A12 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A13 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A14 1.90954 0.00000 0.00000 0.00000 0.00000 1.90954 A15 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A16 2.84630 0.00000 0.00000 0.00003 0.00003 2.84633 A17 1.74589 0.00000 0.00000 0.00000 0.00000 1.74589 A18 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A19 1.78715 0.00000 0.00000 0.00000 0.00000 1.78715 A20 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A21 1.92085 0.00000 0.00000 0.00000 0.00000 1.92085 A22 1.93692 0.00000 0.00000 0.00000 0.00000 1.93692 A23 1.93821 0.00000 0.00000 0.00000 0.00000 1.93821 A24 1.94274 0.00000 0.00000 0.00000 0.00000 1.94274 A25 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A26 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A27 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A28 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A29 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A30 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A31 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 A32 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A33 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A34 1.90106 0.00000 0.00000 0.00000 0.00000 1.90106 A35 1.89013 0.00000 0.00000 0.00000 0.00000 1.89013 A36 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A37 1.92339 0.00000 0.00000 0.00000 0.00000 1.92339 A38 1.93047 0.00000 0.00000 0.00000 0.00000 1.93047 A39 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A40 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A41 1.89669 0.00000 0.00000 0.00000 0.00000 1.89669 A42 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 D1 3.12194 0.00000 0.00000 -0.00001 -0.00001 3.12193 D2 1.11582 0.00000 0.00000 -0.00004 -0.00004 1.11577 D3 -1.07876 0.00000 0.00000 -0.00001 -0.00001 -1.07877 D4 -3.08488 0.00000 0.00000 -0.00004 -0.00004 -3.08492 D5 1.03994 0.00000 0.00000 -0.00001 -0.00001 1.03993 D6 -0.96619 0.00000 0.00000 -0.00004 -0.00004 -0.96623 D7 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D8 -1.06471 0.00000 0.00000 0.00000 0.00000 -1.06471 D9 1.05772 0.00000 0.00000 0.00000 0.00000 1.05772 D10 -1.04964 0.00000 0.00000 0.00002 0.00002 -1.04962 D11 1.02807 0.00000 0.00000 0.00002 0.00002 1.02810 D12 -3.13268 0.00000 0.00000 0.00002 0.00002 -3.13266 D13 1.44713 0.00000 0.00000 -0.00002 -0.00002 1.44711 D14 -0.65762 0.00000 0.00000 -0.00004 -0.00004 -0.65766 D15 -0.60927 0.00000 0.00000 0.00006 0.00006 -0.60921 D16 -2.05387 0.00000 0.00000 0.00000 0.00000 -2.05387 D17 -3.11754 0.00000 0.00000 0.00000 0.00000 -3.11754 D18 1.09983 0.00000 0.00000 0.00000 0.00000 1.09983 D19 -1.05545 0.00000 0.00000 0.00000 0.00000 -1.05545 D20 3.13637 0.00000 0.00000 0.00000 0.00000 3.13637 D21 -1.05702 0.00000 0.00000 0.00000 0.00000 -1.05702 D22 1.04540 0.00000 0.00000 0.00000 0.00000 1.04539 D23 -1.08415 0.00000 0.00000 0.00000 0.00000 -1.08415 D24 1.00565 0.00000 0.00000 0.00000 0.00000 1.00565 D25 3.10806 0.00000 0.00000 0.00000 0.00000 3.10806 D26 1.08662 0.00000 0.00000 0.00000 0.00000 1.08662 D27 -3.10676 0.00000 0.00000 0.00000 0.00000 -3.10676 D28 -1.00435 0.00000 0.00000 0.00000 0.00000 -1.00435 D29 -1.08493 0.00000 0.00000 0.00000 0.00000 -1.08493 D30 1.02180 0.00000 0.00000 0.00000 0.00000 1.02180 D31 3.10975 0.00000 0.00000 0.00000 0.00000 3.10975 D32 -3.05729 0.00000 0.00000 0.00000 0.00000 -3.05729 D33 -0.95057 0.00000 0.00000 0.00000 0.00000 -0.95056 D34 1.13738 0.00000 0.00000 0.00000 0.00000 1.13739 D35 1.05769 0.00000 0.00000 0.00000 0.00000 1.05769 D36 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D37 -1.03082 0.00000 0.00000 0.00000 0.00000 -1.03082 D38 -0.96509 0.00000 0.00000 0.00000 0.00000 -0.96509 D39 1.13049 0.00000 0.00000 0.00000 0.00000 1.13049 D40 -3.05771 0.00000 0.00000 0.00000 0.00000 -3.05771 D41 1.00134 0.00000 0.00000 0.00000 0.00000 1.00134 D42 3.09692 0.00000 0.00000 0.00000 0.00000 3.09692 D43 -1.09127 0.00000 0.00000 0.00000 0.00000 -1.09128 D44 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11437 D45 -1.01878 0.00000 0.00000 0.00000 0.00000 -1.01879 D46 1.07620 0.00000 0.00000 0.00000 0.00000 1.07620 Item Value Threshold Converged? 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AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 2 days 8 hours 3 minutes 13.4 seconds. File lengths (MBytes): RWF= 854 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 6 22:08:15 2015.