Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104373/Gau-56689.inp" -scrdir="/scratch/9104373/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 56694. 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 8-Mar-2018 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=c5t-oh-avtz-15-ts18.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -2.34096 -0.92456 -0.70109 1 -2.45719 -0.79718 -1.7832 1 -2.17002 -1.98621 -0.49228 1 -3.27435 -0.62178 -0.21539 6 -1.17487 -0.07415 -0.19389 6 0.1571 -0.50426 -0.8845 1 0.16887 -0.12267 -1.91476 1 0.16835 -1.5986 -0.92775 6 1.40863 -0.03094 -0.16356 1 0.85356 0.16119 1.05767 6 2.54264 -1.02228 0.00521 1 2.96077 -1.30609 -0.9731 1 3.35519 -0.60138 0.6116 1 2.18955 -1.92906 0.50636 6 -1.46906 1.42137 -0.3411 1 -0.64203 2.03583 0.01757 1 -1.64365 1.66222 -1.39626 1 -2.3687 1.67795 0.22879 8 -1.05771 -0.45918 1.19971 8 -0.05584 0.32568 1.83249 8 1.80031 1.22582 -0.63771 1 2.62471 1.49616 -0.20155 Add virtual bond connecting atoms C9 and H10 Dist= 2.56D+00. Add virtual bond connecting atoms O20 and H10 Dist= 2.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0954 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5298 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5608 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5313 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4505 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0987 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0952 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5199 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3551 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5156 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.3992 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.206 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1011 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0978 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0946 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.091 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0963 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0954 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4213 calculate D2E/DX2 analytically ! ! R22 R(21,22) 0.9711 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5102 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3913 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.0999 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4508 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.8922 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4266 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.5245 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.3834 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 103.4472 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.989 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.4407 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.5381 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.1682 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5526 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.0168 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.0522 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.1351 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.7491 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 97.7202 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 117.7241 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 110.4553 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.3888 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.0197 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 114.5689 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 155.1201 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 110.7181 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 111.3786 calculate D2E/DX2 analytically ! ! A28 A(9,11,14) 110.5781 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.9705 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.4065 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.667 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.8902 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.7358 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 109.6652 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.2659 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.6407 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.5706 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 109.7604 calculate D2E/DX2 analytically ! ! A39 A(10,20,19) 99.7983 calculate D2E/DX2 analytically ! ! A40 A(9,21,22) 109.6028 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -60.364 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 66.1091 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -173.9571 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 59.7378 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -173.7891 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -53.8554 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 179.9796 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -53.5473 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 66.3864 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 75.2797 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -41.7238 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -162.3886 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -50.2928 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -167.2964 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 72.0388 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -173.0435 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 69.953 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -50.7118 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -179.9517 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -59.7524 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 59.4248 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -54.843 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 65.3563 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.4665 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 65.0222 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -174.7785 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -55.6013 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -176.1672 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 67.3189 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -56.3393 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 21.5202 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 135.8474 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -89.9379 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 143.87 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -101.8028 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 32.4119 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -98.4741 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 15.8531 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 150.0678 calculate D2E/DX2 analytically ! ! D40 D(6,9,10,20) -18.4092 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,20) -140.7129 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,20) 95.816 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,12) 64.7185 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,13) -175.1295 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,14) -55.4536 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) 173.5998 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) -66.2481 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,14) 53.4277 calculate D2E/DX2 analytically ! ! D49 D(21,9,11,12) -67.687 calculate D2E/DX2 analytically ! ! D50 D(21,9,11,13) 52.465 calculate D2E/DX2 analytically ! ! D51 D(21,9,11,14) 172.1409 calculate D2E/DX2 analytically ! ! D52 D(6,9,21,22) -177.1684 calculate D2E/DX2 analytically ! ! D53 D(10,9,21,22) 77.5169 calculate D2E/DX2 analytically ! ! D54 D(11,9,21,22) -41.4039 calculate D2E/DX2 analytically ! ! D55 D(9,10,20,19) 33.6353 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,10) -51.4715 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 128 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340962 -0.924562 -0.701093 2 1 0 -2.457194 -0.797184 -1.783196 3 1 0 -2.170016 -1.986206 -0.492275 4 1 0 -3.274350 -0.621777 -0.215388 5 6 0 -1.174872 -0.074150 -0.193887 6 6 0 0.157100 -0.504264 -0.884504 7 1 0 0.168874 -0.122673 -1.914756 8 1 0 0.168352 -1.598601 -0.927750 9 6 0 1.408634 -0.030942 -0.163559 10 1 0 0.853564 0.161194 1.057669 11 6 0 2.542638 -1.022278 0.005205 12 1 0 2.960771 -1.306089 -0.973104 13 1 0 3.355193 -0.601375 0.611603 14 1 0 2.189555 -1.929061 0.506363 15 6 0 -1.469059 1.421371 -0.341095 16 1 0 -0.642025 2.035828 0.017574 17 1 0 -1.643654 1.662216 -1.396264 18 1 0 -2.368699 1.677945 0.228789 19 8 0 -1.057705 -0.459182 1.199707 20 8 0 -0.055844 0.325680 1.832491 21 8 0 1.800305 1.225824 -0.637713 22 1 0 2.624713 1.496161 -0.201548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095756 0.000000 3 H 1.095407 1.778404 0.000000 4 H 1.094898 1.776664 1.777044 0.000000 5 C 1.529779 2.166340 2.176076 2.169831 0.000000 6 C 2.539804 2.779925 2.786658 3.498053 1.560801 7 H 2.900910 2.714499 3.311588 3.872047 2.183895 8 H 2.608133 2.875335 2.409946 3.648814 2.160268 9 C 3.891911 4.260866 4.091191 4.720393 2.584045 10 H 3.804879 4.466556 4.019414 4.390147 2.395064 11 C 4.935378 5.314825 4.835882 5.834930 3.841675 12 H 5.322398 5.501780 5.197954 6.318160 4.385019 13 H 5.854383 6.289455 5.802089 6.680956 4.631228 14 H 4.795055 5.302405 4.472852 5.664289 3.905178 15 C 2.528481 2.824545 3.482209 2.729346 1.531274 16 H 3.488091 3.816224 4.332604 3.747835 2.186469 17 H 2.767837 2.619201 3.795423 3.044710 2.163431 18 H 2.763782 3.190953 3.739707 2.511218 2.161878 19 O 2.340164 3.312178 2.536107 2.634852 1.450545 20 O 3.633719 4.483358 3.901164 3.930682 2.349105 21 O 4.666719 4.850875 5.108986 5.417021 3.276979 22 H 5.546835 5.795414 5.933029 6.267759 4.111299 6 7 8 9 10 6 C 0.000000 7 H 1.098713 0.000000 8 H 1.095249 1.775541 0.000000 9 C 1.519912 2.147582 2.140057 0.000000 10 H 2.167933 3.063444 2.740125 1.355145 0.000000 11 C 2.598213 3.182812 2.615299 1.515650 2.315439 12 H 2.917421 3.175196 2.808064 2.165754 3.273726 13 H 3.532077 4.094420 3.676958 2.171488 2.653042 14 H 2.845247 3.634282 2.500229 2.159048 2.541255 15 C 2.578324 2.746508 3.485041 3.228289 2.989844 16 H 2.811479 3.008419 3.841799 2.917113 2.613970 17 H 2.863258 2.596136 3.759760 3.701730 3.809324 18 H 3.518681 3.778397 4.302321 4.164430 3.656577 19 O 2.412824 3.364166 2.706947 2.850388 2.014445 20 O 2.848897 3.780658 3.372247 2.501218 1.205997 21 O 2.398798 2.472013 3.274869 1.399174 2.214515 22 H 3.249191 3.403946 4.017291 1.952520 2.550438 11 12 13 14 15 11 C 0.000000 12 H 1.101123 0.000000 13 H 1.097781 1.778619 0.000000 14 H 1.094569 1.780924 1.769898 0.000000 15 C 4.710102 5.240407 5.317193 5.032796 0.000000 16 H 4.415229 5.012982 4.825501 4.896642 1.090957 17 H 5.166785 5.494600 5.843274 5.586658 1.096299 18 H 5.609138 6.225131 6.172907 5.819383 1.095422 19 O 3.834890 4.646128 4.454184 3.631249 2.465717 20 O 3.450808 4.431027 3.739675 3.447360 2.814639 21 O 2.453236 2.805308 2.705018 3.378420 3.288611 22 H 2.528244 2.925891 2.365264 3.524577 4.096832 16 17 18 19 20 16 H 0.000000 17 H 1.772508 0.000000 18 H 1.775977 1.779532 0.000000 19 O 2.792007 3.403341 2.688624 0.000000 20 O 2.561667 3.838271 3.122464 1.421320 0.000000 21 O 2.655275 3.553406 4.282036 3.792569 3.218300 22 H 3.318257 4.435524 5.015217 4.398532 3.562685 21 22 21 O 0.000000 22 H 0.971067 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340962 -0.924562 -0.701093 2 1 0 -2.457194 -0.797184 -1.783196 3 1 0 -2.170016 -1.986206 -0.492275 4 1 0 -3.274350 -0.621777 -0.215388 5 6 0 -1.174872 -0.074150 -0.193887 6 6 0 0.157100 -0.504264 -0.884504 7 1 0 0.168874 -0.122673 -1.914756 8 1 0 0.168352 -1.598601 -0.927750 9 6 0 1.408634 -0.030942 -0.163559 10 1 0 0.853564 0.161194 1.057669 11 6 0 2.542638 -1.022278 0.005205 12 1 0 2.960771 -1.306089 -0.973104 13 1 0 3.355193 -0.601375 0.611603 14 1 0 2.189555 -1.929061 0.506363 15 6 0 -1.469059 1.421371 -0.341095 16 1 0 -0.642025 2.035828 0.017574 17 1 0 -1.643654 1.662216 -1.396264 18 1 0 -2.368699 1.677945 0.228789 19 8 0 -1.057705 -0.459182 1.199707 20 8 0 -0.055844 0.325680 1.832491 21 8 0 1.800305 1.225824 -0.637713 22 1 0 2.624713 1.496161 -0.201548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3221685 1.1294385 1.1064028 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.3035850420 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2890008928 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.00D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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(UwB97XD) = -462.013341542 A.U. after 18 cycles NFock= 18 Conv=0.65D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11892539D+03 **** Warning!!: The largest beta MO coefficient is 0.12024647D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.72D-01 1.09D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 9.58D-03 1.85D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 2.94D-04 3.10D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 4.74D-06 2.71D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 6.59D-08 2.57D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 7.27D-10 2.66D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 7.66D-12 2.60D-07. 50 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 7.88D-14 2.23D-08. 23 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.25D-14 7.68D-09. 17 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 5.64D-15 5.45D-09. 16 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.16D-14 5.20D-09. 11 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 5.06D-15 2.99D-09. 11 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 8.93D-15 4.59D-09. 11 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 7.37D-15 3.66D-09. 11 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 1.43D-14 5.76D-09. 7 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 5.72D-15 3.29D-09. 7 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 2.39D-14 6.78D-09. 7 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 8.24D-15 4.09D-09. 5 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 4.13D-15 2.97D-09. 5 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 1.57D-14 6.38D-09. 5 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 6.39D-15 4.56D-09. 5 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 2.00D-14 5.77D-09. 5 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 1.24D-14 5.14D-09. 5 vectors produced by pass 23 Test12= 7.16D-14 1.45D-09 XBig12= 6.24D-15 3.54D-09. 5 vectors produced by pass 24 Test12= 7.16D-14 1.45D-09 XBig12= 1.23D-14 5.17D-09. 5 vectors produced by pass 25 Test12= 7.16D-14 1.45D-09 XBig12= 9.09D-15 4.22D-09. 5 vectors produced by pass 26 Test12= 7.16D-14 1.45D-09 XBig12= 1.98D-14 7.41D-09. 5 vectors produced by pass 27 Test12= 7.16D-14 1.45D-09 XBig12= 9.18D-15 4.62D-09. 5 vectors produced by pass 28 Test12= 7.16D-14 1.45D-09 XBig12= 1.49D-14 4.85D-09. 5 vectors produced by pass 29 Test12= 7.16D-14 1.45D-09 XBig12= 1.35D-14 5.84D-09. 5 vectors produced by pass 30 Test12= 7.16D-14 1.45D-09 XBig12= 2.23D-14 5.98D-09. 5 vectors produced by pass 31 Test12= 7.16D-14 1.45D-09 XBig12= 5.19D-15 2.93D-09. 5 vectors produced by pass 32 Test12= 7.16D-14 1.45D-09 XBig12= 2.18D-14 6.53D-09. 5 vectors produced by pass 33 Test12= 7.16D-14 1.45D-09 XBig12= 9.58D-15 3.98D-09. 5 vectors produced by pass 34 Test12= 7.16D-14 1.45D-09 XBig12= 1.48D-14 5.69D-09. 5 vectors produced by pass 35 Test12= 7.16D-14 1.45D-09 XBig12= 1.23D-14 6.11D-09. 5 vectors produced by pass 36 Test12= 7.16D-14 1.45D-09 XBig12= 1.16D-14 5.16D-09. 5 vectors produced by pass 37 Test12= 7.16D-14 1.45D-09 XBig12= 7.22D-15 3.76D-09. 5 vectors produced by pass 38 Test12= 7.16D-14 1.45D-09 XBig12= 1.19D-14 4.15D-09. 5 vectors produced by pass 39 Test12= 7.16D-14 1.45D-09 XBig12= 2.76D-14 6.52D-09. 4 vectors produced by pass 40 Test12= 7.16D-14 1.45D-09 XBig12= 4.81D-15 2.74D-09. 4 vectors produced by pass 41 Test12= 7.16D-14 1.45D-09 XBig12= 1.45D-14 5.27D-09. 4 vectors produced by pass 42 Test12= 7.16D-14 1.45D-09 XBig12= 1.71D-14 5.21D-09. 4 vectors produced by pass 43 Test12= 7.16D-14 1.45D-09 XBig12= 1.29D-14 6.16D-09. 4 vectors produced by pass 44 Test12= 7.16D-14 1.45D-09 XBig12= 9.12D-15 3.92D-09. 4 vectors produced by pass 45 Test12= 7.16D-14 1.45D-09 XBig12= 1.60D-14 5.04D-09. 4 vectors produced by pass 46 Test12= 7.16D-14 1.45D-09 XBig12= 8.21D-15 4.01D-09. 4 vectors produced by pass 47 Test12= 7.16D-14 1.45D-09 XBig12= 6.11D-15 3.58D-09. 4 vectors produced by pass 48 Test12= 7.16D-14 1.45D-09 XBig12= 1.52D-14 6.00D-09. 4 vectors produced by pass 49 Test12= 7.16D-14 1.45D-09 XBig12= 1.85D-14 5.76D-09. 4 vectors produced by pass 50 Test12= 7.16D-14 1.45D-09 XBig12= 1.93D-14 5.75D-09. 4 vectors produced by pass 51 Test12= 7.16D-14 1.45D-09 XBig12= 4.53D-15 2.59D-09. 4 vectors produced by pass 52 Test12= 7.16D-14 1.45D-09 XBig12= 5.34D-15 3.37D-09. 4 vectors produced by pass 53 Test12= 7.16D-14 1.45D-09 XBig12= 1.42D-14 6.76D-09. 4 vectors produced by pass 54 Test12= 7.16D-14 1.45D-09 XBig12= 1.28D-14 5.82D-09. 4 vectors produced by pass 55 Test12= 7.16D-14 1.45D-09 XBig12= 1.27D-14 4.91D-09. 4 vectors produced by pass 56 Test12= 7.16D-14 1.45D-09 XBig12= 1.44D-14 5.70D-09. 4 vectors produced by pass 57 Test12= 7.16D-14 1.45D-09 XBig12= 1.20D-14 4.46D-09. 1 vectors produced by pass 58 Test12= 7.16D-14 1.45D-09 XBig12= 3.05D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 795 with 69 vectors. 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: Alpha Orbitals: 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) 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) Beta Orbitals: 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30232 -19.29116 -19.29017 -10.36960 -10.35590 Alpha occ. eigenvalues -- -10.30171 -10.30005 -10.28230 -10.27116 -1.21055 Alpha occ. eigenvalues -- -1.16369 -0.98356 -0.90725 -0.85827 -0.80643 Alpha occ. eigenvalues -- -0.78962 -0.70974 -0.67498 -0.62270 -0.57757 Alpha occ. eigenvalues -- -0.57361 -0.55550 -0.53415 -0.52615 -0.51359 Alpha occ. eigenvalues -- -0.49752 -0.48337 -0.48149 -0.46862 -0.45967 Alpha occ. eigenvalues -- -0.45265 -0.44801 -0.42375 -0.41118 -0.39302 Alpha occ. eigenvalues -- -0.33538 -0.28523 Alpha virt. eigenvalues -- 0.02410 0.03230 0.03747 0.04191 0.04991 Alpha virt. eigenvalues -- 0.05315 0.05461 0.06242 0.06532 0.07423 Alpha virt. eigenvalues -- 0.07639 0.08098 0.08430 0.09532 0.10486 Alpha virt. eigenvalues -- 0.11111 0.11533 0.11761 0.12537 0.12680 Alpha virt. eigenvalues -- 0.13365 0.13436 0.13651 0.13783 0.14262 Alpha virt. eigenvalues -- 0.14451 0.14769 0.15314 0.16119 0.16309 Alpha virt. eigenvalues -- 0.16998 0.17343 0.17916 0.18403 0.18597 Alpha virt. eigenvalues -- 0.19785 0.20378 0.20668 0.21399 0.21533 Alpha virt. eigenvalues -- 0.22103 0.22618 0.23030 0.23756 0.24095 Alpha virt. eigenvalues -- 0.24707 0.25017 0.25195 0.25961 0.26184 Alpha virt. eigenvalues -- 0.26972 0.27156 0.27613 0.28121 0.28924 Alpha virt. eigenvalues -- 0.29354 0.29631 0.29869 0.31089 0.31835 Alpha virt. eigenvalues -- 0.32220 0.32436 0.32733 0.33118 0.33517 Alpha virt. eigenvalues -- 0.34291 0.35040 0.35170 0.35919 0.36230 Alpha virt. eigenvalues -- 0.36862 0.37012 0.37373 0.37699 0.38445 Alpha virt. eigenvalues -- 0.38532 0.39087 0.39354 0.39596 0.40023 Alpha virt. eigenvalues -- 0.40406 0.40774 0.41067 0.41556 0.42060 Alpha virt. eigenvalues -- 0.42428 0.42592 0.43324 0.43780 0.43820 Alpha virt. eigenvalues -- 0.44549 0.44684 0.45257 0.45747 0.45949 Alpha virt. eigenvalues -- 0.46616 0.47037 0.47473 0.47958 0.48419 Alpha virt. eigenvalues -- 0.49138 0.49871 0.49971 0.51208 0.51256 Alpha virt. eigenvalues -- 0.51729 0.51959 0.52404 0.52662 0.53165 Alpha virt. eigenvalues -- 0.53687 0.54630 0.55155 0.55665 0.56282 Alpha virt. eigenvalues -- 0.56417 0.57075 0.57730 0.58110 0.59192 Alpha virt. eigenvalues -- 0.59357 0.60065 0.60913 0.61142 0.61527 Alpha virt. eigenvalues -- 0.62796 0.62958 0.63469 0.63576 0.64925 Alpha virt. eigenvalues -- 0.65203 0.65833 0.66621 0.67261 0.67642 Alpha virt. eigenvalues -- 0.68100 0.69402 0.70074 0.71252 0.71413 Alpha virt. eigenvalues -- 0.72206 0.73388 0.73639 0.74028 0.74920 Alpha virt. eigenvalues -- 0.75714 0.76053 0.77381 0.77697 0.78612 Alpha virt. eigenvalues -- 0.79251 0.79667 0.80273 0.80615 0.81481 Alpha virt. eigenvalues -- 0.82683 0.82886 0.83428 0.83640 0.84284 Alpha virt. eigenvalues -- 0.84863 0.85614 0.86128 0.86514 0.86917 Alpha virt. eigenvalues -- 0.87963 0.88555 0.88595 0.89414 0.89577 Alpha virt. eigenvalues -- 0.90749 0.91435 0.91615 0.92048 0.92740 Alpha virt. eigenvalues -- 0.93464 0.93652 0.94384 0.94898 0.96046 Alpha virt. eigenvalues -- 0.96624 0.96896 0.97608 0.98147 0.98576 Alpha virt. eigenvalues -- 0.98896 0.99727 1.00158 1.00560 1.01164 Alpha virt. eigenvalues -- 1.01945 1.02259 1.02978 1.04141 1.05262 Alpha virt. eigenvalues -- 1.05695 1.05996 1.06560 1.07199 1.08071 Alpha virt. eigenvalues -- 1.08206 1.09266 1.10087 1.10550 1.11210 Alpha virt. eigenvalues -- 1.11996 1.12564 1.12833 1.13342 1.13687 Alpha virt. eigenvalues -- 1.14648 1.15376 1.15815 1.17018 1.17447 Alpha virt. eigenvalues -- 1.18218 1.18961 1.19677 1.20278 1.21154 Alpha virt. eigenvalues -- 1.21564 1.21872 1.23057 1.23400 1.23954 Alpha virt. eigenvalues -- 1.24711 1.24895 1.26406 1.26783 1.28237 Alpha virt. eigenvalues -- 1.29516 1.29666 1.30268 1.31265 1.31826 Alpha virt. eigenvalues -- 1.32793 1.34088 1.34517 1.35139 1.35523 Alpha virt. eigenvalues -- 1.36538 1.38294 1.38608 1.38955 1.39677 Alpha virt. eigenvalues -- 1.40462 1.41277 1.42128 1.42243 1.43173 Alpha virt. eigenvalues -- 1.43499 1.44327 1.45469 1.45746 1.47414 Alpha virt. eigenvalues -- 1.47828 1.48807 1.49034 1.50146 1.50308 Alpha virt. eigenvalues -- 1.51668 1.52421 1.52584 1.53087 1.53439 Alpha virt. eigenvalues -- 1.54278 1.55921 1.56274 1.56585 1.57349 Alpha virt. eigenvalues -- 1.57750 1.57953 1.58619 1.58984 1.59522 Alpha virt. eigenvalues -- 1.60502 1.61356 1.61935 1.62774 1.63527 Alpha virt. eigenvalues -- 1.63815 1.64590 1.65015 1.65132 1.65696 Alpha virt. eigenvalues -- 1.66706 1.67305 1.67548 1.68810 1.69280 Alpha virt. eigenvalues -- 1.70506 1.71112 1.71393 1.71694 1.73609 Alpha virt. eigenvalues -- 1.74626 1.74663 1.74990 1.75827 1.77385 Alpha virt. eigenvalues -- 1.77992 1.78301 1.79009 1.79537 1.80232 Alpha virt. eigenvalues -- 1.80590 1.81352 1.82117 1.82740 1.83473 Alpha virt. eigenvalues -- 1.84491 1.85427 1.86147 1.88471 1.89007 Alpha virt. eigenvalues -- 1.89568 1.89930 1.90783 1.91906 1.92684 Alpha virt. eigenvalues -- 1.93474 1.94280 1.95279 1.95872 1.96265 Alpha virt. eigenvalues -- 1.97152 1.98794 2.00658 2.01184 2.01378 Alpha virt. eigenvalues -- 2.02832 2.03144 2.04572 2.05659 2.06436 Alpha virt. eigenvalues -- 2.08554 2.08771 2.09610 2.10481 2.11530 Alpha virt. eigenvalues -- 2.11999 2.12666 2.13628 2.14294 2.15725 Alpha virt. eigenvalues -- 2.16560 2.17086 2.17672 2.18892 2.19592 Alpha virt. eigenvalues -- 2.21755 2.22326 2.22682 2.24740 2.25995 Alpha virt. eigenvalues -- 2.26570 2.27327 2.30167 2.30850 2.32684 Alpha virt. eigenvalues -- 2.33536 2.35105 2.35670 2.36777 2.37269 Alpha virt. eigenvalues -- 2.39921 2.40961 2.42692 2.43582 2.44060 Alpha virt. eigenvalues -- 2.45497 2.46649 2.48904 2.49932 2.50716 Alpha virt. eigenvalues -- 2.53732 2.56738 2.57874 2.58474 2.59468 Alpha virt. eigenvalues -- 2.63296 2.63924 2.65835 2.66896 2.68665 Alpha virt. eigenvalues -- 2.71095 2.71869 2.73639 2.75623 2.75900 Alpha virt. eigenvalues -- 2.77519 2.79554 2.82720 2.85472 2.86119 Alpha virt. eigenvalues -- 2.87721 2.88985 2.90893 2.93557 2.95181 Alpha virt. eigenvalues -- 2.96204 2.97160 2.99802 3.00818 3.03268 Alpha virt. eigenvalues -- 3.04130 3.04781 3.08952 3.12138 3.12720 Alpha virt. eigenvalues -- 3.13730 3.16204 3.20655 3.22135 3.23140 Alpha virt. eigenvalues -- 3.25244 3.25662 3.27528 3.29927 3.30409 Alpha virt. eigenvalues -- 3.31992 3.33996 3.34238 3.36653 3.37694 Alpha virt. eigenvalues -- 3.38675 3.40043 3.42240 3.42877 3.44022 Alpha virt. eigenvalues -- 3.44746 3.45295 3.45983 3.47756 3.49200 Alpha virt. eigenvalues -- 3.50271 3.51668 3.52640 3.53297 3.54711 Alpha virt. eigenvalues -- 3.55940 3.56684 3.57020 3.57676 3.58440 Alpha virt. eigenvalues -- 3.60417 3.61492 3.61928 3.63218 3.63439 Alpha virt. eigenvalues -- 3.65300 3.66149 3.67142 3.67845 3.68985 Alpha virt. eigenvalues -- 3.69221 3.70707 3.71410 3.72131 3.72806 Alpha virt. eigenvalues -- 3.73311 3.75343 3.76094 3.78231 3.80239 Alpha virt. eigenvalues -- 3.81989 3.83650 3.83955 3.85095 3.87149 Alpha virt. eigenvalues -- 3.87921 3.88665 3.89260 3.90370 3.91566 Alpha virt. eigenvalues -- 3.92474 3.93012 3.94042 3.95342 3.96031 Alpha virt. eigenvalues -- 3.97088 3.98450 3.99210 4.00385 4.01861 Alpha virt. eigenvalues -- 4.02004 4.03140 4.05189 4.06109 4.06587 Alpha virt. eigenvalues -- 4.08474 4.09193 4.12083 4.12411 4.13705 Alpha virt. eigenvalues -- 4.14948 4.15887 4.16655 4.18337 4.19710 Alpha virt. eigenvalues -- 4.21819 4.22095 4.23423 4.24618 4.25174 Alpha virt. eigenvalues -- 4.26927 4.27823 4.28591 4.30014 4.32571 Alpha virt. eigenvalues -- 4.33535 4.35097 4.36525 4.37265 4.40687 Alpha virt. eigenvalues -- 4.41615 4.43675 4.44451 4.46438 4.48331 Alpha virt. eigenvalues -- 4.49277 4.51470 4.51636 4.52360 4.53532 Alpha virt. eigenvalues -- 4.55137 4.56084 4.57059 4.57918 4.60072 Alpha virt. eigenvalues -- 4.60744 4.61656 4.62695 4.63173 4.63944 Alpha virt. eigenvalues -- 4.66644 4.67480 4.68414 4.70629 4.71462 Alpha virt. eigenvalues -- 4.73243 4.73497 4.75780 4.77392 4.79516 Alpha virt. eigenvalues -- 4.79980 4.81614 4.82586 4.84288 4.85929 Alpha virt. eigenvalues -- 4.87913 4.89919 4.91190 4.92200 4.93396 Alpha virt. eigenvalues -- 4.94633 4.95846 4.98136 5.00226 5.01473 Alpha virt. eigenvalues -- 5.02319 5.04320 5.06555 5.06653 5.07416 Alpha virt. eigenvalues -- 5.09055 5.10112 5.10630 5.12085 5.14395 Alpha virt. eigenvalues -- 5.16542 5.17163 5.18701 5.19186 5.21063 Alpha virt. eigenvalues -- 5.23157 5.24697 5.25842 5.27682 5.28107 Alpha virt. eigenvalues -- 5.30276 5.32508 5.33430 5.34533 5.34655 Alpha virt. eigenvalues -- 5.37244 5.38457 5.39686 5.41712 5.42641 Alpha virt. eigenvalues -- 5.45975 5.48215 5.48555 5.49476 5.51103 Alpha virt. eigenvalues -- 5.53069 5.55743 5.58894 5.60353 5.60605 Alpha virt. eigenvalues -- 5.64981 5.68108 5.69567 5.75992 5.76508 Alpha virt. eigenvalues -- 5.78926 5.82153 5.83230 5.84830 5.88140 Alpha virt. eigenvalues -- 5.91098 5.91855 5.93228 5.95656 5.97738 Alpha virt. eigenvalues -- 5.99737 6.03101 6.05530 6.07554 6.10327 Alpha virt. eigenvalues -- 6.11917 6.29131 6.33130 6.37293 6.38601 Alpha virt. eigenvalues -- 6.44370 6.51258 6.52083 6.57084 6.57615 Alpha virt. eigenvalues -- 6.58786 6.60697 6.62572 6.64293 6.65218 Alpha virt. eigenvalues -- 6.68439 6.71836 6.74919 6.75515 6.77382 Alpha virt. eigenvalues -- 6.79751 6.84023 6.93724 6.98177 6.99207 Alpha virt. eigenvalues -- 7.02863 7.03482 7.06301 7.10836 7.12211 Alpha virt. eigenvalues -- 7.15524 7.16979 7.18298 7.29310 7.30675 Alpha virt. eigenvalues -- 7.40086 7.43661 7.47340 7.55250 7.59854 Alpha virt. eigenvalues -- 7.66978 7.82627 7.90253 8.00450 8.02893 Alpha virt. eigenvalues -- 8.30158 8.46213 14.32330 15.58548 16.10648 Alpha virt. eigenvalues -- 17.12887 17.40351 17.87876 18.22644 18.87169 Alpha virt. eigenvalues -- 19.49569 Beta occ. eigenvalues -- -19.30090 -19.28874 -19.28001 -10.36222 -10.35555 Beta occ. eigenvalues -- -10.30158 -10.30007 -10.28233 -10.27114 -1.19883 Beta occ. eigenvalues -- -1.15616 -0.96839 -0.89755 -0.85218 -0.80436 Beta occ. eigenvalues -- -0.78934 -0.70043 -0.66260 -0.61257 -0.56926 Beta occ. eigenvalues -- -0.56537 -0.55198 -0.53108 -0.51969 -0.50315 Beta occ. eigenvalues -- -0.49056 -0.47715 -0.47106 -0.46038 -0.45727 Beta occ. eigenvalues -- -0.44827 -0.43821 -0.41853 -0.40398 -0.37096 Beta occ. eigenvalues -- -0.31958 Beta virt. eigenvalues -- -0.03007 0.02690 0.03372 0.03906 0.04517 Beta virt. eigenvalues -- 0.05105 0.05405 0.05705 0.06415 0.06863 Beta virt. eigenvalues -- 0.07487 0.07750 0.08279 0.08607 0.09692 Beta virt. eigenvalues -- 0.10674 0.11313 0.11670 0.11956 0.12756 Beta virt. eigenvalues -- 0.12797 0.13446 0.13659 0.13827 0.14105 Beta virt. eigenvalues -- 0.14427 0.14620 0.15020 0.15487 0.16213 Beta virt. eigenvalues -- 0.16517 0.17163 0.17503 0.18111 0.18543 Beta virt. eigenvalues -- 0.18790 0.19948 0.20613 0.20912 0.21524 Beta virt. eigenvalues -- 0.21744 0.22309 0.22960 0.23356 0.23928 Beta virt. eigenvalues -- 0.24265 0.24941 0.25293 0.25511 0.26158 Beta virt. eigenvalues -- 0.26361 0.27093 0.27367 0.27799 0.28225 Beta virt. eigenvalues -- 0.29162 0.29484 0.29891 0.30085 0.31211 Beta virt. eigenvalues -- 0.31994 0.32335 0.32619 0.33034 0.33252 Beta virt. eigenvalues -- 0.33751 0.34449 0.35159 0.35379 0.36117 Beta virt. eigenvalues -- 0.36411 0.37156 0.37223 0.37502 0.37888 Beta virt. eigenvalues -- 0.38579 0.38758 0.39203 0.39502 0.39756 Beta virt. eigenvalues -- 0.40154 0.40536 0.41145 0.41314 0.41958 Beta virt. eigenvalues -- 0.42222 0.42474 0.42772 0.43465 0.43894 Beta virt. eigenvalues -- 0.44015 0.44744 0.44805 0.45379 0.45904 Beta virt. eigenvalues -- 0.46173 0.46704 0.47281 0.47576 0.48095 Beta virt. eigenvalues -- 0.48564 0.49338 0.49982 0.50060 0.51313 Beta virt. eigenvalues -- 0.51576 0.51848 0.52143 0.52530 0.52821 Beta virt. eigenvalues -- 0.53236 0.53868 0.54759 0.55447 0.55793 Beta virt. eigenvalues -- 0.56390 0.56692 0.57267 0.57867 0.58210 Beta virt. eigenvalues -- 0.59354 0.59472 0.60147 0.61017 0.61215 Beta virt. eigenvalues -- 0.61697 0.62944 0.63014 0.63579 0.63689 Beta virt. eigenvalues -- 0.65065 0.65391 0.65927 0.66785 0.67402 Beta virt. eigenvalues -- 0.67781 0.68159 0.69475 0.70197 0.71363 Beta virt. eigenvalues -- 0.71540 0.72324 0.73525 0.73829 0.74119 Beta virt. eigenvalues -- 0.74991 0.75775 0.76165 0.77425 0.77856 Beta virt. eigenvalues -- 0.78769 0.79281 0.79777 0.80354 0.80723 Beta virt. eigenvalues -- 0.81561 0.82758 0.82971 0.83521 0.83722 Beta virt. eigenvalues -- 0.84432 0.84922 0.85703 0.86234 0.86616 Beta virt. eigenvalues -- 0.86971 0.88082 0.88623 0.88693 0.89498 Beta virt. eigenvalues -- 0.89664 0.90834 0.91519 0.91773 0.92157 Beta virt. eigenvalues -- 0.92788 0.93582 0.93729 0.94517 0.94994 Beta virt. eigenvalues -- 0.96155 0.96736 0.96978 0.97691 0.98210 Beta virt. eigenvalues -- 0.98669 0.98988 0.99886 1.00242 1.00661 Beta virt. eigenvalues -- 1.01266 1.01987 1.02397 1.03119 1.04337 Beta virt. eigenvalues -- 1.05337 1.05854 1.06080 1.06619 1.07341 Beta virt. eigenvalues -- 1.08270 1.08358 1.09333 1.10162 1.10671 Beta virt. eigenvalues -- 1.11261 1.12052 1.12648 1.12893 1.13440 Beta virt. eigenvalues -- 1.13812 1.14729 1.15462 1.15906 1.17178 Beta virt. eigenvalues -- 1.17554 1.18398 1.19044 1.19712 1.20318 Beta virt. eigenvalues -- 1.21239 1.21695 1.21934 1.23128 1.23542 Beta virt. eigenvalues -- 1.24087 1.24822 1.24957 1.26500 1.26804 Beta virt. eigenvalues -- 1.28324 1.29574 1.29792 1.30310 1.31366 Beta virt. eigenvalues -- 1.31953 1.32867 1.34190 1.34555 1.35235 Beta virt. eigenvalues -- 1.35571 1.36707 1.38353 1.38716 1.39022 Beta virt. eigenvalues -- 1.39734 1.40585 1.41348 1.42208 1.42317 Beta virt. eigenvalues -- 1.43254 1.43617 1.44432 1.45520 1.45853 Beta virt. eigenvalues -- 1.47603 1.47911 1.48999 1.49108 1.50275 Beta virt. eigenvalues -- 1.50369 1.51722 1.52538 1.52768 1.53198 Beta virt. eigenvalues -- 1.53569 1.54356 1.56047 1.56384 1.56656 Beta virt. eigenvalues -- 1.57515 1.57799 1.58124 1.58828 1.59079 Beta virt. eigenvalues -- 1.59603 1.60609 1.61619 1.62022 1.62863 Beta virt. eigenvalues -- 1.63630 1.63959 1.64749 1.65122 1.65238 Beta virt. eigenvalues -- 1.65777 1.66934 1.67403 1.67636 1.69092 Beta virt. eigenvalues -- 1.69456 1.70699 1.71278 1.71528 1.71810 Beta virt. eigenvalues -- 1.73715 1.74718 1.74781 1.75148 1.75918 Beta virt. eigenvalues -- 1.77444 1.78083 1.78389 1.79229 1.79694 Beta virt. eigenvalues -- 1.80323 1.80658 1.81429 1.82262 1.82832 Beta virt. eigenvalues -- 1.83625 1.84595 1.85738 1.86343 1.88641 Beta virt. eigenvalues -- 1.89173 1.89682 1.90043 1.90927 1.92034 Beta virt. eigenvalues -- 1.92871 1.93594 1.94472 1.95449 1.96035 Beta virt. eigenvalues -- 1.96423 1.97263 1.98934 2.00809 2.01335 Beta virt. eigenvalues -- 2.01536 2.03056 2.03277 2.04697 2.05818 Beta virt. eigenvalues -- 2.06595 2.08662 2.08889 2.09730 2.10563 Beta virt. eigenvalues -- 2.11661 2.12094 2.12890 2.13788 2.14401 Beta virt. eigenvalues -- 2.16010 2.16659 2.17257 2.17916 2.18990 Beta virt. eigenvalues -- 2.19670 2.22064 2.22489 2.22810 2.24895 Beta virt. eigenvalues -- 2.26224 2.26752 2.27573 2.30311 2.30990 Beta virt. eigenvalues -- 2.32911 2.33868 2.35380 2.35851 2.36961 Beta virt. eigenvalues -- 2.37525 2.40247 2.41265 2.42950 2.43674 Beta virt. eigenvalues -- 2.44262 2.45683 2.46856 2.49156 2.50314 Beta virt. eigenvalues -- 2.51115 2.54097 2.57109 2.58112 2.58882 Beta virt. eigenvalues -- 2.59822 2.63658 2.64222 2.66073 2.67196 Beta virt. eigenvalues -- 2.68955 2.71350 2.72159 2.73951 2.75813 Beta virt. eigenvalues -- 2.76188 2.77728 2.79964 2.82929 2.85701 Beta virt. eigenvalues -- 2.86678 2.88066 2.89177 2.91158 2.93827 Beta virt. eigenvalues -- 2.95587 2.96502 2.97580 3.00023 3.01111 Beta virt. eigenvalues -- 3.03683 3.04571 3.05029 3.09230 3.12437 Beta virt. eigenvalues -- 3.12955 3.14280 3.16445 3.20885 3.22509 Beta virt. eigenvalues -- 3.23336 3.25501 3.25904 3.27864 3.30108 Beta virt. eigenvalues -- 3.30665 3.32214 3.34208 3.34740 3.36882 Beta virt. eigenvalues -- 3.37950 3.38899 3.40433 3.42443 3.43135 Beta virt. eigenvalues -- 3.44121 3.44957 3.45724 3.46225 3.48034 Beta virt. eigenvalues -- 3.49358 3.50561 3.51856 3.52711 3.53738 Beta virt. eigenvalues -- 3.54884 3.56278 3.56833 3.57113 3.57842 Beta virt. eigenvalues -- 3.58696 3.60683 3.61654 3.62264 3.63547 Beta virt. eigenvalues -- 3.63816 3.65507 3.66380 3.67314 3.68060 Beta virt. eigenvalues -- 3.69132 3.69452 3.70947 3.71706 3.72322 Beta virt. eigenvalues -- 3.73139 3.73524 3.75597 3.76326 3.78360 Beta virt. eigenvalues -- 3.80438 3.82210 3.83878 3.84136 3.85299 Beta virt. eigenvalues -- 3.87353 3.88428 3.88832 3.89544 3.90605 Beta virt. eigenvalues -- 3.91829 3.92688 3.93334 3.94379 3.95530 Beta virt. eigenvalues -- 3.96199 3.97257 3.98609 3.99566 4.00718 Beta virt. eigenvalues -- 4.02384 4.02603 4.03448 4.05423 4.06194 Beta virt. eigenvalues -- 4.06892 4.08656 4.09523 4.12402 4.12900 Beta virt. eigenvalues -- 4.13945 4.15249 4.16043 4.16907 4.18569 Beta virt. eigenvalues -- 4.19959 4.22126 4.22363 4.23649 4.24768 Beta virt. eigenvalues -- 4.25389 4.27108 4.28117 4.28903 4.30349 Beta virt. eigenvalues -- 4.32835 4.33886 4.35306 4.36732 4.37526 Beta virt. eigenvalues -- 4.40937 4.41901 4.43881 4.44619 4.46579 Beta virt. eigenvalues -- 4.48454 4.49567 4.51597 4.51824 4.52628 Beta virt. eigenvalues -- 4.53698 4.55328 4.56435 4.57323 4.58111 Beta virt. eigenvalues -- 4.60367 4.61129 4.61857 4.62906 4.63278 Beta virt. eigenvalues -- 4.64144 4.66823 4.67581 4.68597 4.70786 Beta virt. eigenvalues -- 4.71616 4.73333 4.73751 4.76094 4.77659 Beta virt. eigenvalues -- 4.79906 4.80163 4.81797 4.82824 4.84541 Beta virt. eigenvalues -- 4.86200 4.88058 4.90062 4.91437 4.92316 Beta virt. eigenvalues -- 4.93569 4.94848 4.96211 4.98362 5.00551 Beta virt. eigenvalues -- 5.01617 5.02433 5.04712 5.06711 5.06804 Beta virt. eigenvalues -- 5.07664 5.09213 5.10363 5.10869 5.12264 Beta virt. eigenvalues -- 5.14535 5.16756 5.17323 5.18964 5.19321 Beta virt. eigenvalues -- 5.21233 5.23388 5.24939 5.25943 5.27789 Beta virt. eigenvalues -- 5.28365 5.30551 5.32648 5.33544 5.34696 Beta virt. eigenvalues -- 5.34870 5.37482 5.38786 5.39898 5.41851 Beta virt. eigenvalues -- 5.42867 5.46281 5.48374 5.48640 5.49678 Beta virt. eigenvalues -- 5.51197 5.53230 5.55861 5.59072 5.60663 Beta virt. eigenvalues -- 5.60784 5.65334 5.68378 5.70259 5.76417 Beta virt. eigenvalues -- 5.76903 5.79419 5.82457 5.83639 5.84946 Beta virt. eigenvalues -- 5.88330 5.91175 5.92086 5.93387 5.95766 Beta virt. eigenvalues -- 5.97866 6.00024 6.03185 6.05686 6.07688 Beta virt. eigenvalues -- 6.10423 6.12332 6.29899 6.33595 6.38339 Beta virt. eigenvalues -- 6.39062 6.44778 6.51554 6.52847 6.57314 Beta virt. eigenvalues -- 6.57921 6.59181 6.60855 6.62836 6.64876 Beta virt. eigenvalues -- 6.65927 6.69035 6.73056 6.75344 6.75975 Beta virt. eigenvalues -- 6.77804 6.80311 6.84440 6.95421 6.98826 Beta virt. eigenvalues -- 6.99773 7.03430 7.04132 7.07558 7.11668 Beta virt. eigenvalues -- 7.13338 7.16213 7.17620 7.19332 7.30492 Beta virt. eigenvalues -- 7.32561 7.41549 7.45065 7.48081 7.56427 Beta virt. eigenvalues -- 7.61404 7.67666 7.83560 7.90894 8.01717 Beta virt. eigenvalues -- 8.04946 8.30418 8.46674 14.33621 15.58749 Beta virt. eigenvalues -- 16.11038 17.13416 17.40413 17.87890 18.22708 Beta virt. eigenvalues -- 18.87777 19.49595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.156636 0.434100 0.496098 0.431518 -0.867623 0.032670 2 H 0.434100 0.378986 -0.008360 -0.007762 -0.051974 0.006290 3 H 0.496098 -0.008360 0.391700 0.008818 -0.107568 -0.034842 4 H 0.431518 -0.007762 0.008818 0.374512 -0.055002 -0.000133 5 C -0.867623 -0.051974 -0.107568 -0.055002 6.511511 -0.552703 6 C 0.032670 0.006290 -0.034842 -0.000133 -0.552703 6.951360 7 H 0.029877 -0.010196 0.010633 0.002069 0.079297 0.008302 8 H -0.103509 -0.000087 -0.027516 -0.004138 -0.111838 0.585222 9 C -0.079304 -0.002063 0.001630 0.002131 0.239799 -0.266695 10 H 0.000926 0.000440 0.000859 -0.001264 0.035317 -0.076853 11 C -0.006326 0.001827 -0.003202 -0.000629 -0.040251 -0.058044 12 H -0.000141 0.000013 -0.000228 0.000008 -0.003214 -0.009560 13 H 0.000983 0.000103 -0.000241 0.000004 -0.009932 0.004301 14 H 0.000224 -0.000010 -0.000019 0.000270 -0.000491 -0.011539 15 C -0.106950 -0.014719 0.003290 -0.025824 -0.483386 0.005135 16 H 0.032299 -0.000302 0.003139 0.000930 -0.147531 -0.013425 17 H -0.026745 0.000581 -0.001762 -0.005278 0.071995 -0.000232 18 H -0.037504 -0.001853 -0.003552 -0.006316 -0.053723 0.019866 19 O 0.054604 -0.002136 0.017588 0.009694 -0.602372 0.171845 20 O 0.001497 0.001369 -0.002927 -0.000394 -0.048719 0.115957 21 O 0.002246 -0.000188 0.000444 -0.000370 -0.029410 0.064995 22 H -0.000356 0.000064 -0.000019 0.000060 0.009699 -0.021899 7 8 9 10 11 12 1 C 0.029877 -0.103509 -0.079304 0.000926 -0.006326 -0.000141 2 H -0.010196 -0.000087 -0.002063 0.000440 0.001827 0.000013 3 H 0.010633 -0.027516 0.001630 0.000859 -0.003202 -0.000228 4 H 0.002069 -0.004138 0.002131 -0.001264 -0.000629 0.000008 5 C 0.079297 -0.111838 0.239799 0.035317 -0.040251 -0.003214 6 C 0.008302 0.585222 -0.266695 -0.076853 -0.058044 -0.009560 7 H 0.588940 -0.095613 0.041990 0.014792 -0.017087 -0.000344 8 H -0.095613 0.534984 -0.087928 0.004816 -0.009198 -0.002353 9 C 0.041990 -0.087928 5.949061 0.189274 -0.238295 -0.039883 10 H 0.014792 0.004816 0.189274 0.481634 -0.074893 -0.001137 11 C -0.017087 -0.009198 -0.238295 -0.074893 6.303115 0.411916 12 H -0.000344 -0.002353 -0.039883 -0.001137 0.411916 0.355998 13 H -0.000421 -0.001096 -0.069040 -0.015752 0.459224 -0.000795 14 H -0.003368 -0.005599 -0.014162 -0.010983 0.407771 0.006826 15 C 0.023161 0.030890 -0.064884 -0.007171 -0.003295 -0.000476 16 H 0.009813 -0.002492 -0.030778 -0.004466 -0.003058 -0.000330 17 H -0.018145 0.005619 0.012345 0.002517 0.000558 -0.000114 18 H -0.000933 0.002613 -0.002214 -0.002266 0.000475 0.000064 19 O -0.009928 0.018178 0.061961 0.061215 -0.001035 -0.000302 20 O -0.007589 0.011309 -0.250210 0.008033 -0.003934 -0.000342 21 O -0.045301 0.014390 -0.316733 0.004802 -0.010883 -0.006701 22 H -0.009233 -0.001932 0.029414 0.020909 -0.006138 0.007423 13 14 15 16 17 18 1 C 0.000983 0.000224 -0.106950 0.032299 -0.026745 -0.037504 2 H 0.000103 -0.000010 -0.014719 -0.000302 0.000581 -0.001853 3 H -0.000241 -0.000019 0.003290 0.003139 -0.001762 -0.003552 4 H 0.000004 0.000270 -0.025824 0.000930 -0.005278 -0.006316 5 C -0.009932 -0.000491 -0.483386 -0.147531 0.071995 -0.053723 6 C 0.004301 -0.011539 0.005135 -0.013425 -0.000232 0.019866 7 H -0.000421 -0.003368 0.023161 0.009813 -0.018145 -0.000933 8 H -0.001096 -0.005599 0.030890 -0.002492 0.005619 0.002613 9 C -0.069040 -0.014162 -0.064884 -0.030778 0.012345 -0.002214 10 H -0.015752 -0.010983 -0.007171 -0.004466 0.002517 -0.002266 11 C 0.459224 0.407771 -0.003295 -0.003058 0.000558 0.000475 12 H -0.000795 0.006826 -0.000476 -0.000330 -0.000114 0.000064 13 H 0.393659 0.002154 0.000851 -0.000110 0.000021 -0.000021 14 H 0.002154 0.333933 -0.001050 -0.000496 -0.000063 -0.000014 15 C 0.000851 -0.001050 6.662888 0.434047 0.347972 0.468291 16 H -0.000110 -0.000496 0.434047 0.383365 -0.023462 0.006881 17 H 0.000021 -0.000063 0.347972 -0.023462 0.375662 0.009709 18 H -0.000021 -0.000014 0.468291 0.006881 0.009709 0.364628 19 O 0.000258 0.000212 0.094043 0.012620 -0.009713 -0.013951 20 O 0.000106 0.000826 -0.023353 0.014568 -0.004216 0.004497 21 O -0.003281 0.006361 0.009465 0.013759 -0.002107 0.001957 22 H -0.002485 -0.002114 -0.003587 -0.006185 0.001101 -0.000602 19 20 21 22 1 C 0.054604 0.001497 0.002246 -0.000356 2 H -0.002136 0.001369 -0.000188 0.000064 3 H 0.017588 -0.002927 0.000444 -0.000019 4 H 0.009694 -0.000394 -0.000370 0.000060 5 C -0.602372 -0.048719 -0.029410 0.009699 6 C 0.171845 0.115957 0.064995 -0.021899 7 H -0.009928 -0.007589 -0.045301 -0.009233 8 H 0.018178 0.011309 0.014390 -0.001932 9 C 0.061961 -0.250210 -0.316733 0.029414 10 H 0.061215 0.008033 0.004802 0.020909 11 C -0.001035 -0.003934 -0.010883 -0.006138 12 H -0.000302 -0.000342 -0.006701 0.007423 13 H 0.000258 0.000106 -0.003281 -0.002485 14 H 0.000212 0.000826 0.006361 -0.002114 15 C 0.094043 -0.023353 0.009465 -0.003587 16 H 0.012620 0.014568 0.013759 -0.006185 17 H -0.009713 -0.004216 -0.002107 0.001101 18 H -0.013951 0.004497 0.001957 -0.000602 19 O 8.982929 -0.228397 0.010380 -0.000932 20 O -0.228397 8.993214 0.010142 -0.006140 21 O 0.010380 0.010142 8.809751 0.149207 22 H -0.000932 -0.006140 0.149207 0.760537 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.021676 -0.003556 0.002251 0.003320 -0.029993 0.010317 2 H -0.003556 -0.000006 0.000310 -0.000582 0.005365 -0.002287 3 H 0.002251 0.000310 0.000342 -0.000430 -0.004740 0.002137 4 H 0.003320 -0.000582 -0.000430 0.000819 -0.005994 0.001976 5 C -0.029993 0.005365 -0.004740 -0.005994 0.092508 -0.028539 6 C 0.010317 -0.002287 0.002137 0.001976 -0.028539 0.044982 7 H -0.001309 0.000476 -0.000507 -0.000179 0.004710 0.002232 8 H 0.000655 -0.000471 0.000217 0.000362 -0.010250 0.007948 9 C -0.016024 0.000676 -0.001697 -0.001378 0.029116 -0.108751 10 H -0.000810 -0.000052 -0.000183 -0.000004 -0.004232 -0.004554 11 C 0.000335 -0.000097 0.000221 0.000006 0.008306 0.003810 12 H -0.000434 -0.000019 -0.000028 -0.000027 0.000581 -0.000844 13 H 0.000317 0.000001 0.000038 0.000023 0.000265 0.000953 14 H -0.000170 0.000030 -0.000052 -0.000040 0.001141 0.000226 15 C 0.000490 0.000112 -0.000086 -0.000137 -0.002484 0.016481 16 H 0.000432 0.000037 0.000079 -0.000040 -0.002581 -0.001440 17 H -0.000459 -0.000073 0.000080 -0.000056 0.000279 -0.000452 18 H -0.000497 0.000027 -0.000075 -0.000181 0.000196 0.000918 19 O 0.002528 -0.000281 0.000004 0.001593 -0.005778 -0.016862 20 O 0.007919 -0.000260 0.000820 0.000438 -0.007929 0.042756 21 O 0.000938 -0.000031 0.000034 0.000052 -0.004150 0.016310 22 H -0.000109 0.000008 -0.000004 -0.000009 -0.000236 0.000858 7 8 9 10 11 12 1 C -0.001309 0.000655 -0.016024 -0.000810 0.000335 -0.000434 2 H 0.000476 -0.000471 0.000676 -0.000052 -0.000097 -0.000019 3 H -0.000507 0.000217 -0.001697 -0.000183 0.000221 -0.000028 4 H -0.000179 0.000362 -0.001378 -0.000004 0.000006 -0.000027 5 C 0.004710 -0.010250 0.029116 -0.004232 0.008306 0.000581 6 C 0.002232 0.007948 -0.108751 -0.004554 0.003810 -0.000844 7 H 0.006997 -0.000138 -0.002888 -0.001134 0.005106 0.000603 8 H -0.000138 0.000826 -0.004682 -0.001391 -0.001852 -0.000349 9 C -0.002888 -0.004682 0.827298 0.036476 -0.004821 -0.001118 10 H -0.001134 -0.001391 0.036476 -0.087536 0.012929 -0.000852 11 C 0.005106 -0.001852 -0.004821 0.012929 -0.011249 0.009569 12 H 0.000603 -0.000349 -0.001118 -0.000852 0.009569 0.013632 13 H -0.000083 0.000247 -0.009098 0.001051 -0.002371 -0.004687 14 H 0.000121 -0.000098 -0.000238 0.001056 -0.002605 0.000714 15 C -0.002829 0.001285 -0.021744 -0.002839 0.001307 -0.000244 16 H 0.000089 0.000214 0.002446 -0.000340 0.000257 -0.000098 17 H -0.000060 -0.000219 0.000520 -0.000025 -0.000125 0.000009 18 H -0.000271 0.000160 0.000029 -0.000296 -0.000083 0.000008 19 O 0.000953 -0.001346 0.046250 0.002849 -0.001863 0.000280 20 O -0.001462 0.005420 -0.169318 -0.048264 0.001069 -0.000648 21 O -0.000231 0.001179 -0.066320 0.002036 -0.002823 0.001068 22 H 0.000271 -0.000191 -0.005432 -0.001208 0.003613 -0.000041 13 14 15 16 17 18 1 C 0.000317 -0.000170 0.000490 0.000432 -0.000459 -0.000497 2 H 0.000001 0.000030 0.000112 0.000037 -0.000073 0.000027 3 H 0.000038 -0.000052 -0.000086 0.000079 0.000080 -0.000075 4 H 0.000023 -0.000040 -0.000137 -0.000040 -0.000056 -0.000181 5 C 0.000265 0.001141 -0.002484 -0.002581 0.000279 0.000196 6 C 0.000953 0.000226 0.016481 -0.001440 -0.000452 0.000918 7 H -0.000083 0.000121 -0.002829 0.000089 -0.000060 -0.000271 8 H 0.000247 -0.000098 0.001285 0.000214 -0.000219 0.000160 9 C -0.009098 -0.000238 -0.021744 0.002446 0.000520 0.000029 10 H 0.001051 0.001056 -0.002839 -0.000340 -0.000025 -0.000296 11 C -0.002371 -0.002605 0.001307 0.000257 -0.000125 -0.000083 12 H -0.004687 0.000714 -0.000244 -0.000098 0.000009 0.000008 13 H 0.008834 0.001869 0.000308 0.000128 -0.000029 -0.000013 14 H 0.001869 -0.000543 -0.000006 -0.000002 0.000022 -0.000015 15 C 0.000308 -0.000006 -0.002505 0.000939 0.000022 -0.000239 16 H 0.000128 -0.000002 0.000939 0.001499 0.000167 -0.000262 17 H -0.000029 0.000022 0.000022 0.000167 -0.000565 0.000375 18 H -0.000013 -0.000015 -0.000239 -0.000262 0.000375 0.000722 19 O -0.000984 -0.000243 -0.005002 0.001366 -0.000455 -0.001499 20 O 0.003064 -0.000058 0.009504 -0.002639 0.000417 0.001009 21 O -0.000053 -0.000293 0.004217 -0.000813 -0.000078 0.000060 22 H 0.000756 0.000237 0.000072 0.000028 -0.000002 -0.000010 19 20 21 22 1 C 0.002528 0.007919 0.000938 -0.000109 2 H -0.000281 -0.000260 -0.000031 0.000008 3 H 0.000004 0.000820 0.000034 -0.000004 4 H 0.001593 0.000438 0.000052 -0.000009 5 C -0.005778 -0.007929 -0.004150 -0.000236 6 C -0.016862 0.042756 0.016310 0.000858 7 H 0.000953 -0.001462 -0.000231 0.000271 8 H -0.001346 0.005420 0.001179 -0.000191 9 C 0.046250 -0.169318 -0.066320 -0.005432 10 H 0.002849 -0.048264 0.002036 -0.001208 11 C -0.001863 0.001069 -0.002823 0.003613 12 H 0.000280 -0.000648 0.001068 -0.000041 13 H -0.000984 0.003064 -0.000053 0.000756 14 H -0.000243 -0.000058 -0.000293 0.000237 15 C -0.005002 0.009504 0.004217 0.000072 16 H 0.001366 -0.002639 -0.000813 0.000028 17 H -0.000455 0.000417 -0.000078 -0.000002 18 H -0.001499 0.001009 0.000060 -0.000010 19 O 0.071504 -0.042143 -0.002681 -0.000176 20 O -0.042143 0.563211 0.012869 0.000170 21 O -0.002681 0.012869 0.118185 0.008349 22 H -0.000176 0.000170 0.008349 -0.010589 Mulliken charges and spin densities: 1 2 1 C -1.445220 -0.002184 2 H 0.275876 -0.000672 3 H 0.256037 -0.001267 4 H 0.277096 -0.000470 5 C 2.218117 0.035560 6 C -0.920019 -0.011825 7 H 0.409284 0.010467 8 H 0.245280 -0.002475 9 C 0.934582 0.529301 10 H 0.369250 -0.097321 11 C -1.108618 0.018640 12 H 0.283671 0.017075 13 H 0.241509 0.000535 14 H 0.291332 0.001054 15 C -1.345338 -0.003378 16 H 0.321213 -0.000534 17 H 0.263757 -0.000704 18 H 0.243967 0.000063 19 O -0.626760 0.048015 20 O -0.585297 0.375945 21 O -0.682926 0.087825 22 H 0.083207 -0.003648 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.636211 -0.004594 5 C 2.218117 0.035560 6 C -0.265456 -0.003833 9 C 0.934582 0.529301 11 C -0.292105 0.037304 15 C -0.516401 -0.004554 19 O -0.626760 0.048015 20 O -0.216047 0.278624 21 O -0.599718 0.084177 APT charges: 1 1 C -2.867394 2 H 0.655898 3 H 0.567334 4 H 0.804743 5 C 1.866202 6 C -1.401916 7 H 0.722151 8 H 0.582345 9 C 0.694258 10 H 0.404153 11 C -2.424669 12 H 0.745340 13 H 0.785710 14 H 0.454217 15 C -2.130180 16 H 0.379275 17 H 0.665529 18 H 0.793915 19 O -0.452208 20 O -0.543592 21 O -1.000823 22 H 0.699709 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.839418 5 C 1.866202 6 C -0.097420 9 C 0.694258 11 C -0.439402 15 C -0.291461 19 O -0.452208 20 O -0.139439 21 O -0.301113 Electronic spatial extent (au): = 1303.5069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0932 Y= -0.5770 Z= -2.5832 Tot= 3.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0495 YY= -55.6731 ZZ= -62.6312 XY= 0.3643 XZ= 4.1502 YZ= 1.8431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0684 YY= -0.5552 ZZ= -7.5132 XY= 0.3643 XZ= 4.1502 YZ= 1.8431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.6696 YYY= 2.1210 ZZZ= -5.8982 XYY= 6.3341 XXY= 9.5036 XXZ= 5.9801 XZZ= 1.8048 YZZ= 0.2141 YYZ= 4.0655 XYZ= 1.7895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -923.9807 YYYY= -351.4662 ZZZZ= -350.1188 XXXY= 39.5411 XXXZ= -2.5857 YYYX= 19.9203 YYYZ= -0.4754 ZZZX= -1.1183 ZZZY= -3.2022 XXYY= -210.7500 XXZZ= -226.9849 YYZZ= -120.2470 XXYZ= 7.0499 YYXZ= 0.5877 ZZXY= -1.9371 N-N= 5.142890008928D+02 E-N=-2.108850810527D+03 KE= 4.589605836182D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.316 4.465 94.364 -5.519 1.512 104.455 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00199 -2.23724 -0.79830 -0.74626 2 H(1) -0.00019 -0.85828 -0.30625 -0.28629 3 H(1) -0.00002 -0.08130 -0.02901 -0.02712 4 H(1) -0.00005 -0.21110 -0.07533 -0.07042 5 C(13) 0.00100 1.12735 0.40227 0.37604 6 C(13) 0.01003 11.27333 4.02260 3.76038 7 H(1) 0.01067 47.69016 17.01703 15.90772 8 H(1) 0.00063 2.81817 1.00559 0.94004 9 C(13) 0.09541 107.25712 38.27201 35.77712 10 H(1) -0.01795 -80.22486 -28.62623 -26.76013 11 C(13) 0.01074 12.07926 4.31018 4.02921 12 H(1) 0.01330 59.42885 21.20569 19.82333 13 H(1) 0.00224 10.01104 3.57219 3.33932 14 H(1) 0.00075 3.34703 1.19430 1.11645 15 C(13) 0.00023 0.25320 0.09035 0.08446 16 H(1) -0.00004 -0.19038 -0.06793 -0.06351 17 H(1) -0.00011 -0.47182 -0.16836 -0.15738 18 H(1) 0.00040 1.79391 0.64011 0.59839 19 O(17) 0.01685 -10.21168 -3.64378 -3.40625 20 O(17) 0.03863 -23.41839 -8.35626 -7.81154 21 O(17) 0.00940 -5.69826 -2.03328 -1.90074 22 H(1) -0.00082 -3.66838 -1.30897 -1.22364 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001435 -0.001646 0.000211 2 Atom 0.001587 -0.001697 0.000110 3 Atom 0.001155 -0.000227 -0.000928 4 Atom 0.002859 -0.001904 -0.000955 5 Atom 0.017258 -0.025313 0.008055 6 Atom -0.007947 -0.009620 0.017567 7 Atom -0.002086 -0.003314 0.005400 8 Atom -0.002525 0.002685 -0.000161 9 Atom -0.243232 -0.283729 0.526962 10 Atom 0.014792 -0.106226 0.091434 11 Atom 0.015669 0.004429 -0.020098 12 Atom 0.001159 -0.001052 -0.000107 13 Atom 0.011643 -0.006820 -0.004822 14 Atom -0.004422 0.009802 -0.005379 15 Atom 0.000576 0.001167 -0.001742 16 Atom -0.000688 0.002808 -0.002120 17 Atom 0.000814 -0.000992 0.000179 18 Atom 0.002439 -0.000861 -0.001578 19 Atom 0.176447 -0.122483 -0.053965 20 Atom 0.449271 -0.673798 0.224526 21 Atom -0.086974 -0.237272 0.324247 22 Atom 0.017416 -0.008288 -0.009128 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001538 0.001979 0.001407 2 Atom 0.000961 0.002100 0.000788 3 Atom 0.002755 0.001365 0.001610 4 Atom 0.001114 0.001743 0.000369 5 Atom -0.005855 -0.024327 0.008560 6 Atom 0.001917 0.005285 0.018593 7 Atom 0.001614 0.005860 0.000185 8 Atom 0.006106 0.002938 0.006094 9 Atom -0.072725 -0.279110 0.226985 10 Atom -0.023370 -0.150180 0.033477 11 Atom -0.029930 -0.006588 0.005621 12 Atom -0.006631 -0.003764 0.002363 13 Atom -0.005083 0.004673 -0.001232 14 Atom -0.007855 0.000272 -0.003708 15 Atom -0.005891 0.003209 -0.003712 16 Atom -0.005542 0.000842 -0.004143 17 Atom -0.002366 0.002164 -0.001879 18 Atom -0.003278 0.001575 -0.001446 19 Atom -0.180843 -0.188080 0.054682 20 Atom -0.478989 -1.198126 0.454557 21 Atom -0.049591 -0.278855 0.111710 22 Atom 0.015756 0.003242 0.002281 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -0.333 -0.119 -0.111 -0.1887 0.9206 -0.3419 1 C(13) Bbb -0.0012 -0.163 -0.058 -0.054 -0.6449 0.1464 0.7501 Bcc 0.0037 0.496 0.177 0.166 0.7406 0.3620 0.5661 Baa -0.0020 -1.073 -0.383 -0.358 -0.1144 0.9629 -0.2444 2 H(1) Bbb -0.0014 -0.729 -0.260 -0.243 -0.6022 0.1285 0.7880 Bcc 0.0034 1.802 0.643 0.601 0.7901 0.2373 0.5651 Baa -0.0026 -1.375 -0.491 -0.459 -0.4360 0.7973 -0.4175 3 H(1) Bbb -0.0016 -0.839 -0.299 -0.280 -0.5477 0.1331 0.8260 Bcc 0.0042 2.214 0.790 0.739 0.7141 0.5888 0.3786 Baa -0.0022 -1.149 -0.410 -0.383 -0.2272 0.9734 0.0308 4 H(1) Bbb -0.0016 -0.867 -0.309 -0.289 -0.3367 -0.1082 0.9354 Bcc 0.0038 2.016 0.719 0.672 0.9138 0.2021 0.3523 Baa -0.0274 -3.674 -1.311 -1.226 -0.0007 0.9719 -0.2353 5 C(13) Bbb -0.0116 -1.554 -0.555 -0.519 0.6553 0.1782 0.7341 Bcc 0.0390 5.229 1.866 1.744 0.7554 -0.1536 -0.6370 Baa -0.0191 -2.563 -0.915 -0.855 0.0650 0.8862 -0.4587 6 C(13) Bbb -0.0088 -1.177 -0.420 -0.393 0.9859 -0.1279 -0.1075 Bcc 0.0279 3.741 1.335 1.248 0.1540 0.4453 0.8821 Baa -0.0060 -3.187 -1.137 -1.063 0.7949 -0.4544 -0.4022 7 H(1) Bbb -0.0027 -1.447 -0.516 -0.483 0.3639 0.8873 -0.2832 Bcc 0.0087 4.634 1.653 1.546 0.4855 0.0787 0.8707 Baa -0.0068 -3.632 -1.296 -1.211 0.7267 -0.6353 0.2614 8 H(1) Bbb -0.0040 -2.145 -0.765 -0.716 -0.5217 -0.2627 0.8117 Bcc 0.0108 5.777 2.061 1.927 0.4470 0.7262 0.5223 Baa -0.3430 -46.022 -16.422 -15.351 -0.0097 0.9668 -0.2554 9 C(13) Bbb -0.3337 -44.775 -15.977 -14.935 0.9541 0.0854 0.2869 Bcc 0.6766 90.797 32.399 30.287 -0.2992 0.2409 0.9233 Baa -0.1119 -59.681 -21.296 -19.908 -0.0842 0.9714 -0.2222 10 H(1) Bbb -0.1015 -54.130 -19.315 -18.056 0.7895 0.2010 0.5798 Bcc 0.2133 113.811 40.611 37.963 -0.6079 0.1266 0.7839 Baa -0.0213 -2.862 -1.021 -0.955 0.0247 -0.1856 0.9823 11 C(13) Bbb -0.0204 -2.736 -0.976 -0.913 0.6471 0.7519 0.1258 Bcc 0.0417 5.598 1.997 1.867 0.7620 -0.6326 -0.1387 Baa -0.0067 -3.599 -1.284 -1.200 0.6710 0.7317 0.1199 12 H(1) Bbb -0.0022 -1.163 -0.415 -0.388 0.2531 -0.3780 0.8905 Bcc 0.0089 4.762 1.699 1.588 0.6969 -0.5672 -0.4389 Baa -0.0081 -4.336 -1.547 -1.446 0.2459 0.9692 0.0137 13 H(1) Bbb -0.0061 -3.229 -1.152 -1.077 -0.2422 0.0478 0.9690 Bcc 0.0142 7.565 2.699 2.523 0.9385 -0.2416 0.2465 Baa -0.0085 -4.545 -1.622 -1.516 0.7914 0.4277 0.4368 14 H(1) Bbb -0.0054 -2.884 -1.029 -0.962 -0.4712 -0.0284 0.8816 Bcc 0.0139 7.428 2.651 2.478 -0.3895 0.9035 -0.1790 Baa -0.0051 -0.680 -0.243 -0.227 0.6609 0.7294 0.1764 15 C(13) Bbb -0.0039 -0.528 -0.188 -0.176 -0.4198 0.1646 0.8925 Bcc 0.0090 1.208 0.431 0.403 -0.6220 0.6640 -0.4150 Baa -0.0059 -3.164 -1.129 -1.055 0.5653 0.6177 0.5467 16 H(1) Bbb -0.0024 -1.273 -0.454 -0.425 -0.6450 -0.0822 0.7598 Bcc 0.0083 4.437 1.583 1.480 -0.5143 0.7821 -0.3519 Baa -0.0027 -1.441 -0.514 -0.481 0.4380 0.8672 0.2369 17 H(1) Bbb -0.0017 -0.896 -0.320 -0.299 -0.6037 0.0884 0.7923 Bcc 0.0044 2.337 0.834 0.780 0.6662 -0.4900 0.5622 Baa -0.0031 -1.634 -0.583 -0.545 0.3785 0.8310 0.4077 18 H(1) Bbb -0.0021 -1.097 -0.391 -0.366 -0.4585 -0.2143 0.8625 Bcc 0.0051 2.731 0.975 0.911 0.8041 -0.5133 0.2999 Baa -0.2185 15.809 5.641 5.273 0.5186 0.7885 0.3308 19 O(17) Bbb -0.1353 9.789 3.493 3.265 0.2189 -0.4964 0.8401 Bcc 0.3538 -25.598 -9.134 -8.539 0.8265 -0.3632 -0.4300 Baa -0.8753 63.334 22.599 21.126 0.4508 -0.5370 0.7130 20 O(17) Bbb -0.8469 61.283 21.867 20.442 0.5385 0.8007 0.2625 Bcc 1.7222 -124.617 -44.467 -41.568 0.7119 -0.2657 -0.6501 Baa -0.2590 18.744 6.688 6.252 -0.0953 0.9683 -0.2310 21 O(17) Bbb -0.2267 16.401 5.852 5.471 0.8913 0.1864 0.4134 Bcc 0.4857 -35.146 -12.541 -11.723 -0.4433 0.1665 0.8808 Baa -0.0158 -8.451 -3.016 -2.819 -0.4174 0.9026 -0.1051 22 H(1) Bbb -0.0095 -5.069 -1.809 -1.691 -0.1467 0.0472 0.9881 Bcc 0.0253 13.520 4.824 4.510 0.8968 0.4278 0.1127 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000959135 0.000771718 -0.000193639 2 1 0.000851314 -0.000082014 0.003719415 3 1 0.000034522 0.003851024 -0.000495799 4 1 0.003562493 -0.000573760 -0.001423379 5 6 0.001756229 -0.002098754 0.006403788 6 6 -0.000991952 0.000392565 0.001119250 7 1 0.000196025 -0.000927370 0.003925517 8 1 -0.000127008 0.003601345 0.000599873 9 6 0.002593845 0.004931272 -0.007906989 10 1 -0.008985120 0.001451562 0.007519648 11 6 -0.000168345 -0.000107139 0.000484842 12 1 -0.002409122 0.001672699 0.003555413 13 1 -0.003411678 -0.000898257 -0.002183516 14 1 0.000483861 0.003553156 -0.001789450 15 6 -0.000096413 -0.001266759 -0.000339642 16 1 -0.002022041 -0.002506306 -0.000885609 17 1 0.000710627 -0.001395354 0.003483939 18 1 0.003181585 -0.001414110 -0.001853598 19 8 0.009762237 0.010808160 -0.002664047 20 8 -0.002438302 -0.009951506 -0.014969880 21 8 0.006825788 -0.005554082 0.008918393 22 1 -0.010267678 -0.004258090 -0.005024530 ------------------------------------------------------------------- Cartesian Forces: Max 0.014969880 RMS 0.004457933 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015126376 RMS 0.003194923 Search for a saddle point. Step number 1 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06754 0.00102 0.00154 0.00226 0.00245 Eigenvalues --- 0.00338 0.00483 0.01654 0.02337 0.03109 Eigenvalues --- 0.03485 0.03567 0.03969 0.04288 0.04358 Eigenvalues --- 0.04386 0.04421 0.04486 0.04589 0.05356 Eigenvalues --- 0.06009 0.06784 0.07419 0.08873 0.09276 Eigenvalues --- 0.11320 0.11954 0.12042 0.12323 0.12538 Eigenvalues --- 0.13185 0.14111 0.14285 0.14803 0.15088 Eigenvalues --- 0.15425 0.15950 0.17405 0.18076 0.21223 Eigenvalues --- 0.22535 0.24145 0.24921 0.27526 0.28141 Eigenvalues --- 0.28707 0.31168 0.31889 0.32383 0.32691 Eigenvalues --- 0.32942 0.33034 0.33116 0.33214 0.33353 Eigenvalues --- 0.33640 0.33726 0.34395 0.37312 0.49854 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 0.70670 -0.65640 -0.13264 -0.07317 0.06825 D32 D45 R13 D43 D38 1 0.05819 -0.05511 0.05082 -0.04977 0.04878 RFO step: Lambda0=7.800980202D-04 Lambda=-3.56500574D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02143781 RMS(Int)= 0.00025385 Iteration 2 RMS(Cart)= 0.00010370 RMS(Int)= 0.00002728 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07068 -0.00377 0.00000 -0.01149 -0.01149 2.05919 R2 2.07002 -0.00382 0.00000 -0.01095 -0.01095 2.05907 R3 2.06906 -0.00383 0.00000 -0.01088 -0.01088 2.05818 R4 2.89086 -0.00686 0.00000 -0.02071 -0.02071 2.87016 R5 2.94949 -0.00739 0.00000 -0.02234 -0.02234 2.92715 R6 2.89369 -0.00681 0.00000 -0.01791 -0.01791 2.87578 R7 2.74113 -0.00986 0.00000 -0.03269 -0.03273 2.70840 R8 2.07627 -0.00400 0.00000 -0.01231 -0.01231 2.06395 R9 2.06972 -0.00362 0.00000 -0.01064 -0.01064 2.05908 R10 2.87222 -0.00815 0.00000 -0.01846 -0.01841 2.85381 R11 2.56085 -0.00066 0.00000 -0.09307 -0.09304 2.46781 R12 2.86416 -0.00687 0.00000 -0.01475 -0.01475 2.84941 R13 2.64406 -0.01110 0.00000 -0.02172 -0.02172 2.62234 R14 2.27900 -0.01214 0.00000 0.04473 0.04473 2.32373 R15 2.08082 -0.00451 0.00000 -0.01384 -0.01384 2.06698 R16 2.07451 -0.00407 0.00000 -0.01201 -0.01201 2.06250 R17 2.06844 -0.00392 0.00000 -0.01139 -0.01139 2.05704 R18 2.06161 -0.00324 0.00000 -0.00952 -0.00952 2.05208 R19 2.07170 -0.00377 0.00000 -0.01160 -0.01160 2.06011 R20 2.07005 -0.00391 0.00000 -0.01113 -0.01113 2.05892 R21 2.68590 -0.01513 0.00000 -0.07180 -0.07184 2.61406 R22 1.83505 -0.01216 0.00000 -0.02473 -0.02473 1.81032 A1 1.89386 0.00063 0.00000 0.00232 0.00231 1.89617 A2 1.89179 0.00060 0.00000 0.00266 0.00266 1.89444 A3 1.92161 -0.00055 0.00000 -0.00319 -0.00320 1.91841 A4 1.89282 0.00072 0.00000 0.00341 0.00341 1.89624 A5 1.93543 -0.00072 0.00000 -0.00369 -0.00370 1.93173 A6 1.92731 -0.00061 0.00000 -0.00121 -0.00122 1.92609 A7 1.92902 -0.00078 0.00000 -0.00152 -0.00154 1.92748 A8 1.94401 0.00067 0.00000 -0.00119 -0.00124 1.94277 A9 1.80549 -0.00008 0.00000 0.01053 0.01053 1.81602 A10 1.97203 -0.00045 0.00000 -0.00759 -0.00759 1.96444 A11 1.85774 0.00114 0.00000 -0.00190 -0.00192 1.85582 A12 1.94671 -0.00046 0.00000 0.00325 0.00324 1.94994 A13 1.90534 0.00077 0.00000 0.00118 0.00114 1.90648 A14 1.87715 0.00035 0.00000 0.00067 0.00065 1.87779 A15 1.98997 -0.00190 0.00000 -0.01031 -0.01022 1.97974 A16 1.88587 -0.00002 0.00000 0.00364 0.00364 1.88951 A17 1.90477 0.00019 0.00000 0.00105 0.00100 1.90576 A18 1.89803 0.00069 0.00000 0.00447 0.00444 1.90247 A19 1.70554 -0.00087 0.00000 0.00899 0.00899 1.71453 A20 2.05467 -0.00008 0.00000 -0.01159 -0.01161 2.04307 A21 1.92781 0.00066 0.00000 0.00471 0.00462 1.93243 A22 1.87429 0.00010 0.00000 -0.00718 -0.00718 1.86711 A23 1.86785 0.00018 0.00000 0.00935 0.00929 1.87714 A24 1.99960 -0.00011 0.00000 -0.00111 -0.00108 1.99852 A25 2.70736 -0.00042 0.00000 -0.01379 -0.01373 2.69362 A26 1.93240 -0.00105 0.00000 -0.00445 -0.00446 1.92794 A27 1.94392 -0.00068 0.00000 -0.00408 -0.00409 1.93983 A28 1.92995 -0.00082 0.00000 -0.00542 -0.00543 1.92452 A29 1.88444 0.00094 0.00000 0.00566 0.00566 1.89010 A30 1.89205 0.00090 0.00000 0.00467 0.00466 1.89671 A31 1.87914 0.00084 0.00000 0.00432 0.00431 1.88345 A32 1.95285 -0.00096 0.00000 -0.00340 -0.00341 1.94945 A33 1.91525 -0.00056 0.00000 -0.00447 -0.00448 1.91077 A34 1.91402 -0.00043 0.00000 -0.00028 -0.00028 1.91374 A35 1.88960 0.00073 0.00000 0.00205 0.00204 1.89163 A36 1.89614 0.00071 0.00000 0.00361 0.00362 1.89975 A37 1.89491 0.00058 0.00000 0.00277 0.00277 1.89769 A38 1.91568 0.00052 0.00000 0.00384 0.00376 1.91944 A39 1.74181 0.00133 0.00000 0.00706 0.00702 1.74883 A40 1.91293 -0.00179 0.00000 -0.00286 -0.00286 1.91007 D1 -1.05355 0.00056 0.00000 0.00770 0.00769 -1.04586 D2 1.15382 -0.00013 0.00000 -0.00432 -0.00433 1.14949 D3 -3.03612 -0.00038 0.00000 0.00513 0.00514 -3.03098 D4 1.04262 0.00052 0.00000 0.00614 0.00613 1.04875 D5 -3.03319 -0.00016 0.00000 -0.00589 -0.00589 -3.03908 D6 -0.93995 -0.00042 0.00000 0.00357 0.00358 -0.93637 D7 3.14124 0.00055 0.00000 0.00720 0.00720 -3.13475 D8 -0.93458 -0.00013 0.00000 -0.00482 -0.00482 -0.93940 D9 1.15866 -0.00038 0.00000 0.00464 0.00465 1.16331 D10 1.31388 0.00020 0.00000 -0.00706 -0.00706 1.30682 D11 -0.72822 -0.00038 0.00000 -0.01237 -0.01235 -0.74057 D12 -2.83422 -0.00029 0.00000 -0.01197 -0.01197 -2.84619 D13 -0.87778 0.00027 0.00000 0.00152 0.00151 -0.87627 D14 -2.91987 -0.00031 0.00000 -0.00379 -0.00378 -2.92366 D15 1.25731 -0.00022 0.00000 -0.00339 -0.00340 1.25392 D16 -3.02018 0.00033 0.00000 0.00351 0.00348 -3.01669 D17 1.22091 -0.00024 0.00000 -0.00180 -0.00181 1.21910 D18 -0.88509 -0.00016 0.00000 -0.00140 -0.00142 -0.88651 D19 -3.14075 0.00032 0.00000 0.01340 0.01339 -3.12736 D20 -1.04288 0.00025 0.00000 0.01076 0.01075 -1.03212 D21 1.03716 0.00035 0.00000 0.01125 0.01125 1.04840 D22 -0.95719 -0.00054 0.00000 0.00452 0.00453 -0.95266 D23 1.14068 -0.00062 0.00000 0.00188 0.00190 1.14258 D24 -3.06247 -0.00051 0.00000 0.00238 0.00240 -3.06007 D25 1.13485 0.00029 0.00000 -0.00091 -0.00093 1.13393 D26 -3.05046 0.00021 0.00000 -0.00355 -0.00356 -3.05402 D27 -0.97043 0.00032 0.00000 -0.00306 -0.00306 -0.97349 D28 -3.07470 0.00053 0.00000 0.01132 0.01131 -3.06339 D29 1.17494 0.00097 0.00000 0.00909 0.00909 1.18403 D30 -0.98331 0.00105 0.00000 0.01777 0.01779 -0.96552 D31 0.37560 0.00008 0.00000 0.00576 0.00578 0.38138 D32 2.37098 -0.00039 0.00000 -0.00156 -0.00157 2.36941 D33 -1.56971 0.00008 0.00000 -0.01005 -0.01008 -1.57979 D34 2.51101 -0.00010 0.00000 0.00092 0.00095 2.51196 D35 -1.77679 -0.00057 0.00000 -0.00639 -0.00640 -1.78319 D36 0.56569 -0.00010 0.00000 -0.01488 -0.01490 0.55079 D37 -1.71870 0.00037 0.00000 0.00843 0.00845 -1.71024 D38 0.27669 -0.00009 0.00000 0.00111 0.00110 0.27779 D39 2.61918 0.00038 0.00000 -0.00738 -0.00740 2.61178 D40 -0.32130 -0.00024 0.00000 0.00583 0.00579 -0.31551 D41 -2.45590 0.00020 0.00000 0.01713 0.01714 -2.43876 D42 1.67231 0.00018 0.00000 0.01717 0.01722 1.68953 D43 1.12955 0.00057 0.00000 -0.00506 -0.00509 1.12446 D44 -3.05659 0.00060 0.00000 -0.00361 -0.00364 -3.06023 D45 -0.96785 0.00067 0.00000 -0.00445 -0.00448 -0.97233 D46 3.02989 -0.00048 0.00000 -0.00459 -0.00454 3.02535 D47 -1.15625 -0.00045 0.00000 -0.00314 -0.00309 -1.15934 D48 0.93249 -0.00038 0.00000 -0.00398 -0.00393 0.92856 D49 -1.18136 -0.00026 0.00000 0.00151 0.00150 -1.17986 D50 0.91569 -0.00023 0.00000 0.00296 0.00295 0.91863 D51 3.00443 -0.00016 0.00000 0.00212 0.00210 3.00653 D52 -3.09217 -0.00031 0.00000 0.00232 0.00237 -3.08980 D53 1.35293 0.00033 0.00000 -0.01436 -0.01440 1.33852 D54 -0.72264 0.00015 0.00000 -0.01116 -0.01117 -0.73381 D55 0.58705 -0.00004 0.00000 -0.00608 -0.00602 0.58102 D56 -0.89835 -0.00022 0.00000 -0.00484 -0.00474 -0.90309 Item Value Threshold Converged? Maximum Force 0.015126 0.000450 NO RMS Force 0.003195 0.000300 NO Maximum Displacement 0.068644 0.001800 NO RMS Displacement 0.021417 0.001200 NO Predicted change in Energy=-1.413607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324028 -0.918299 -0.697269 2 1 0 -2.432872 -0.785943 -1.773387 3 1 0 -2.154446 -1.974813 -0.491666 4 1 0 -3.252205 -0.614345 -0.215265 5 6 0 -1.164749 -0.079839 -0.187489 6 6 0 0.154760 -0.504013 -0.879093 7 1 0 0.163274 -0.122706 -1.902531 8 1 0 0.169748 -1.592752 -0.920238 9 6 0 1.391849 -0.022033 -0.159424 10 1 0 0.863527 0.157019 1.021344 11 6 0 2.517589 -1.011222 0.007327 12 1 0 2.926024 -1.293580 -0.967276 13 1 0 3.325529 -0.590523 0.608539 14 1 0 2.159700 -1.908790 0.508531 15 6 0 -1.450135 1.407475 -0.336875 16 1 0 -0.619123 2.012782 0.012751 17 1 0 -1.626889 1.640024 -1.387176 18 1 0 -2.340599 1.668805 0.233967 19 8 0 -1.038866 -0.460248 1.188582 20 8 0 -0.070875 0.311630 1.805608 21 8 0 1.783747 1.221146 -0.635425 22 1 0 2.594359 1.488104 -0.200265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089676 0.000000 3 H 1.089611 1.770238 0.000000 4 H 1.089142 1.768756 1.769843 0.000000 5 C 1.518821 2.149835 2.159386 2.154981 0.000000 6 C 2.519738 2.752287 2.765101 3.472787 1.548981 7 H 2.876159 2.682636 3.285219 3.841103 2.169528 8 H 2.592975 2.855247 2.394060 3.628227 2.146324 9 C 3.860092 4.221010 4.062012 4.682007 2.557405 10 H 3.777624 4.423341 3.992752 4.366172 2.373032 11 C 4.893500 5.265810 4.796396 5.787710 3.803293 12 H 5.270369 5.442911 5.147957 6.260783 4.337702 13 H 5.807759 6.234657 5.758197 6.629163 4.588796 14 H 4.747509 5.249729 4.429064 5.611434 3.857651 15 C 2.510538 2.800076 3.458307 2.711089 1.521797 16 H 3.464399 3.783230 4.302623 3.726514 2.171835 17 H 2.739889 2.585360 3.761290 3.016158 2.147266 18 H 2.749652 3.172345 3.719832 2.499122 2.148954 19 O 2.327636 3.289770 2.522233 2.625529 1.433223 20 O 3.585222 4.426386 3.853123 3.881007 2.306998 21 O 4.631940 4.806584 5.073873 5.376466 3.253743 22 H 5.498028 5.737513 5.884544 6.213118 4.073021 6 7 8 9 10 6 C 0.000000 7 H 1.092196 0.000000 8 H 1.089619 1.768043 0.000000 9 C 1.510172 2.134937 2.130617 0.000000 10 H 2.133302 3.019544 2.704213 1.305908 0.000000 11 C 2.574095 3.159085 2.590542 1.507844 2.264716 12 H 2.882898 3.142998 2.772864 2.150152 3.211346 13 H 3.503471 4.064995 3.646995 2.156865 2.605893 14 H 2.814016 3.604031 2.470055 2.143738 2.492109 15 C 2.554110 2.719526 3.459147 3.186198 2.959972 16 H 2.780025 2.973341 3.806923 2.866029 2.580575 17 H 2.833604 2.564662 3.727838 3.658221 3.768613 18 H 3.490967 3.747467 4.274551 4.116413 3.629309 19 O 2.387873 3.333774 2.681499 2.813810 2.007009 20 O 2.814925 3.740824 3.333887 2.472295 1.229667 21 O 2.385194 2.457119 3.256399 1.387680 2.173490 22 H 3.221953 3.376773 3.986072 1.930857 2.501978 11 12 13 14 15 11 C 0.000000 12 H 1.093799 0.000000 13 H 1.091426 1.771183 0.000000 14 H 1.088540 1.773061 1.762664 0.000000 15 C 4.659550 5.181108 5.262392 4.974258 0.000000 16 H 4.357017 4.945761 4.763658 4.831810 1.085916 17 H 5.113750 5.432437 5.786593 5.525038 1.090162 18 H 5.553008 6.160847 6.111454 5.755629 1.089531 19 O 3.787784 4.589392 4.404697 3.576530 2.446334 20 O 3.418172 4.387140 3.712467 3.404136 2.773710 21 O 2.436211 2.781865 2.684526 3.353577 3.252975 22 H 2.509107 2.904492 2.347224 3.497172 4.047604 16 17 18 19 20 16 H 0.000000 17 H 1.764748 0.000000 18 H 1.769388 1.771529 0.000000 19 O 2.770313 3.375121 2.671828 0.000000 20 O 2.531566 3.792054 3.076300 1.383301 0.000000 21 O 2.611629 3.517531 4.238687 3.757823 3.197732 22 H 3.262994 4.387570 4.957320 4.350321 3.537102 21 22 21 O 0.000000 22 H 0.957978 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325520 -0.828798 -0.790955 2 1 0 -2.433293 -0.580853 -1.846560 3 1 0 -2.159536 -1.901878 -0.700396 4 1 0 -3.252978 -0.575479 -0.279211 5 6 0 -1.163792 -0.054044 -0.193493 6 6 0 0.154723 -0.405592 -0.926483 7 1 0 0.165097 0.083782 -1.902853 8 1 0 0.166155 -1.483596 -1.084744 9 6 0 1.392965 -0.008122 -0.158764 10 1 0 0.864537 0.044368 1.034302 11 6 0 2.515347 -1.013270 -0.099351 12 1 0 2.923428 -1.190287 -1.098617 13 1 0 3.324310 -0.662524 0.543896 14 1 0 2.154212 -1.958436 0.302097 15 6 0 -1.444196 1.441651 -0.181751 16 1 0 -0.611405 2.002969 0.231280 17 1 0 -1.619563 1.786647 -1.200907 18 1 0 -2.334133 1.642892 0.413726 19 8 0 -1.039974 -0.580984 1.133583 20 8 0 -0.069815 0.116654 1.830443 21 8 0 1.789232 1.277810 -0.497893 22 1 0 2.600460 1.493601 -0.036303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3673772 1.1516646 1.1285479 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.3790535529 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.3643536756 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.90D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998510 -0.054557 0.000438 0.001164 Ang= -6.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 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(UwB97XD) = -462.014664878 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110153 -0.000015991 -0.000102836 2 1 0.000014292 -0.000007118 -0.000016146 3 1 -0.000002351 -0.000022489 0.000009292 4 1 -0.000032314 0.000015697 0.000001093 5 6 -0.000203449 0.000047217 -0.000489385 6 6 0.000025529 -0.000112941 -0.000180511 7 1 -0.000049795 0.000008786 -0.000025519 8 1 0.000005495 -0.000026154 0.000004189 9 6 0.000222983 -0.000519615 -0.000168637 10 1 0.000043510 0.000285018 0.000259075 11 6 0.000060997 -0.000105893 -0.000169597 12 1 0.000056238 -0.000053981 -0.000035429 13 1 0.000021087 0.000023696 0.000014270 14 1 -0.000009964 -0.000023817 0.000018939 15 6 0.000063737 0.000084664 0.000039354 16 1 -0.000149439 0.000067788 -0.000051287 17 1 -0.000011438 -0.000010665 -0.000006560 18 1 -0.000020012 0.000026005 0.000028030 19 8 -0.000701962 -0.000862400 -0.000212416 20 8 0.000470906 0.000757184 0.001363106 21 8 -0.000063478 0.000273096 -0.000506923 22 1 0.000369584 0.000171913 0.000227899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363106 RMS 0.000287175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001391045 RMS 0.000207073 Search for a saddle point. Step number 2 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06953 0.00084 0.00154 0.00226 0.00245 Eigenvalues --- 0.00337 0.00479 0.01651 0.02336 0.03109 Eigenvalues --- 0.03490 0.03559 0.03969 0.04288 0.04358 Eigenvalues --- 0.04386 0.04422 0.04486 0.04590 0.05352 Eigenvalues --- 0.06008 0.06784 0.07445 0.08875 0.09278 Eigenvalues --- 0.11322 0.11954 0.12042 0.12322 0.12541 Eigenvalues --- 0.13192 0.14123 0.14285 0.14810 0.15087 Eigenvalues --- 0.15429 0.16016 0.17504 0.18101 0.21224 Eigenvalues --- 0.22545 0.24270 0.25155 0.27557 0.28158 Eigenvalues --- 0.28963 0.31513 0.31893 0.32394 0.32689 Eigenvalues --- 0.32941 0.33035 0.33116 0.33216 0.33366 Eigenvalues --- 0.33641 0.33744 0.34388 0.37748 0.49968 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 -0.71292 0.64852 0.12560 0.07393 -0.06994 D32 D45 R13 D54 D43 1 -0.05725 0.05672 -0.05308 0.05207 0.05140 RFO step: Lambda0=5.767303611D-07 Lambda=-3.45873204D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01132394 RMS(Int)= 0.00007731 Iteration 2 RMS(Cart)= 0.00009967 RMS(Int)= 0.00003218 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00001 0.00000 0.00002 0.00002 2.05921 R2 2.05907 0.00002 0.00000 0.00004 0.00004 2.05911 R3 2.05818 0.00003 0.00000 0.00002 0.00002 2.05820 R4 2.87016 0.00015 0.00000 0.00041 0.00041 2.87057 R5 2.92715 0.00025 0.00000 0.00049 0.00052 2.92767 R6 2.87578 0.00018 0.00000 0.00027 0.00027 2.87605 R7 2.70840 0.00062 0.00000 0.00167 0.00170 2.71010 R8 2.06395 0.00003 0.00000 -0.00022 -0.00022 2.06374 R9 2.05908 0.00003 0.00000 0.00006 0.00006 2.05914 R10 2.85381 0.00035 0.00000 0.00144 0.00141 2.85522 R11 2.46781 0.00093 0.00000 0.00393 0.00389 2.47170 R12 2.84941 0.00018 0.00000 0.00065 0.00065 2.85006 R13 2.62234 0.00058 0.00000 0.00176 0.00176 2.62409 R14 2.32373 0.00067 0.00000 0.00485 0.00482 2.32855 R15 2.06698 0.00007 0.00000 0.00004 0.00004 2.06702 R16 2.06250 0.00003 0.00000 0.00002 0.00002 2.06251 R17 2.05704 0.00003 0.00000 0.00011 0.00011 2.05715 R18 2.05208 -0.00009 0.00000 -0.00020 -0.00020 2.05188 R19 2.06011 0.00001 0.00000 0.00003 0.00003 2.06014 R20 2.05892 0.00004 0.00000 0.00007 0.00007 2.05898 R21 2.61406 0.00139 0.00000 0.00459 0.00462 2.61868 R22 1.81032 0.00046 0.00000 0.00097 0.00097 1.81128 A1 1.89617 0.00000 0.00000 -0.00018 -0.00018 1.89600 A2 1.89444 0.00000 0.00000 0.00025 0.00025 1.89469 A3 1.91841 -0.00001 0.00000 -0.00045 -0.00045 1.91795 A4 1.89624 0.00000 0.00000 0.00023 0.00023 1.89646 A5 1.93173 0.00001 0.00000 -0.00036 -0.00036 1.93137 A6 1.92609 0.00001 0.00000 0.00053 0.00053 1.92662 A7 1.92748 -0.00003 0.00000 -0.00010 -0.00010 1.92738 A8 1.94277 -0.00014 0.00000 -0.00081 -0.00081 1.94195 A9 1.81602 0.00009 0.00000 0.00050 0.00051 1.81653 A10 1.96444 0.00015 0.00000 0.00030 0.00029 1.96474 A11 1.85582 -0.00009 0.00000 -0.00051 -0.00051 1.85532 A12 1.94994 0.00001 0.00000 0.00065 0.00064 1.95058 A13 1.90648 -0.00011 0.00000 -0.00028 -0.00026 1.90622 A14 1.87779 -0.00009 0.00000 -0.00062 -0.00058 1.87722 A15 1.97974 0.00028 0.00000 0.00087 0.00077 1.98051 A16 1.88951 0.00004 0.00000 0.00033 0.00032 1.88983 A17 1.90576 -0.00003 0.00000 -0.00044 -0.00039 1.90537 A18 1.90247 -0.00010 0.00000 0.00013 0.00014 1.90261 A19 1.71453 0.00004 0.00000 0.00263 0.00253 1.71705 A20 2.04307 -0.00011 0.00000 -0.00217 -0.00213 2.04094 A21 1.93243 0.00008 0.00000 -0.00019 -0.00019 1.93224 A22 1.86711 0.00006 0.00000 -0.00169 -0.00166 1.86546 A23 1.87714 0.00002 0.00000 0.00263 0.00266 1.87980 A24 1.99852 -0.00005 0.00000 -0.00032 -0.00035 1.99817 A25 2.69362 0.00002 0.00000 0.00343 0.00322 2.69684 A26 1.92794 0.00008 0.00000 0.00007 0.00007 1.92800 A27 1.93983 -0.00003 0.00000 0.00013 0.00013 1.93996 A28 1.92452 -0.00001 0.00000 -0.00073 -0.00074 1.92378 A29 1.89010 -0.00002 0.00000 0.00024 0.00024 1.89034 A30 1.89671 -0.00003 0.00000 0.00017 0.00017 1.89688 A31 1.88345 0.00001 0.00000 0.00015 0.00015 1.88360 A32 1.94945 0.00022 0.00000 0.00245 0.00245 1.95189 A33 1.91077 -0.00005 0.00000 -0.00088 -0.00088 1.90989 A34 1.91374 -0.00002 0.00000 -0.00028 -0.00028 1.91346 A35 1.89163 -0.00006 0.00000 -0.00011 -0.00011 1.89152 A36 1.89975 -0.00009 0.00000 -0.00103 -0.00103 1.89872 A37 1.89769 0.00000 0.00000 -0.00020 -0.00020 1.89748 A38 1.91944 0.00020 0.00000 0.00026 0.00023 1.91968 A39 1.74883 -0.00042 0.00000 -0.00191 -0.00204 1.74679 A40 1.91007 0.00005 0.00000 -0.00040 -0.00040 1.90967 D1 -1.04586 -0.00004 0.00000 0.00917 0.00917 -1.03668 D2 1.14949 0.00004 0.00000 0.00888 0.00889 1.15838 D3 -3.03098 0.00003 0.00000 0.00954 0.00954 -3.02145 D4 1.04875 -0.00004 0.00000 0.00842 0.00843 1.05718 D5 -3.03908 0.00003 0.00000 0.00814 0.00814 -3.03094 D6 -0.93637 0.00002 0.00000 0.00880 0.00879 -0.92758 D7 -3.13475 -0.00004 0.00000 0.00882 0.00883 -3.12593 D8 -0.93940 0.00004 0.00000 0.00853 0.00854 -0.93087 D9 1.16331 0.00003 0.00000 0.00919 0.00919 1.17250 D10 1.30682 -0.00008 0.00000 0.00458 0.00460 1.31141 D11 -0.74057 -0.00002 0.00000 0.00469 0.00468 -0.73589 D12 -2.84619 0.00000 0.00000 0.00441 0.00442 -2.84176 D13 -0.87627 0.00001 0.00000 0.00551 0.00552 -0.87075 D14 -2.92366 0.00007 0.00000 0.00561 0.00560 -2.91805 D15 1.25392 0.00008 0.00000 0.00533 0.00534 1.25926 D16 -3.01669 -0.00003 0.00000 0.00486 0.00488 -3.01181 D17 1.21910 0.00002 0.00000 0.00496 0.00497 1.22407 D18 -0.88651 0.00004 0.00000 0.00468 0.00471 -0.88180 D19 -3.12736 0.00002 0.00000 0.01090 0.01091 -3.11646 D20 -1.03212 0.00004 0.00000 0.01174 0.01174 -1.02038 D21 1.04840 0.00000 0.00000 0.01079 0.01079 1.05920 D22 -0.95266 -0.00001 0.00000 0.01037 0.01037 -0.94228 D23 1.14258 0.00002 0.00000 0.01121 0.01121 1.15380 D24 -3.06007 -0.00002 0.00000 0.01026 0.01026 -3.04981 D25 1.13393 -0.00001 0.00000 0.01038 0.01038 1.14430 D26 -3.05402 0.00002 0.00000 0.01122 0.01121 -3.04280 D27 -0.97349 -0.00002 0.00000 0.01027 0.01026 -0.96323 D28 -3.06339 0.00000 0.00000 0.00645 0.00645 -3.05694 D29 1.18403 0.00003 0.00000 0.00655 0.00654 1.19057 D30 -0.96552 -0.00010 0.00000 0.00612 0.00613 -0.95939 D31 0.38138 -0.00002 0.00000 -0.01746 -0.01745 0.36393 D32 2.36941 0.00003 0.00000 -0.01867 -0.01866 2.35075 D33 -1.57979 -0.00008 0.00000 -0.02155 -0.02154 -1.60132 D34 2.51196 0.00001 0.00000 -0.01755 -0.01755 2.49441 D35 -1.78319 0.00006 0.00000 -0.01876 -0.01876 -1.80195 D36 0.55079 -0.00005 0.00000 -0.02164 -0.02164 0.52916 D37 -1.71024 -0.00002 0.00000 -0.01733 -0.01731 -1.72755 D38 0.27779 0.00003 0.00000 -0.01853 -0.01852 0.25927 D39 2.61178 -0.00008 0.00000 -0.02142 -0.02140 2.59038 D40 -0.31551 -0.00001 0.00000 0.05098 0.05101 -0.26450 D41 -2.43876 0.00008 0.00000 0.05281 0.05282 -2.38594 D42 1.68953 0.00009 0.00000 0.05267 0.05268 1.74220 D43 1.12446 -0.00003 0.00000 -0.00568 -0.00564 1.11882 D44 -3.06023 -0.00002 0.00000 -0.00525 -0.00521 -3.06544 D45 -0.97233 -0.00004 0.00000 -0.00546 -0.00542 -0.97775 D46 3.02535 -0.00001 0.00000 -0.00462 -0.00467 3.02068 D47 -1.15934 0.00000 0.00000 -0.00419 -0.00423 -1.16358 D48 0.92856 -0.00002 0.00000 -0.00440 -0.00444 0.92411 D49 -1.17986 0.00003 0.00000 -0.00270 -0.00269 -1.18255 D50 0.91863 0.00004 0.00000 -0.00226 -0.00226 0.91637 D51 3.00653 0.00002 0.00000 -0.00247 -0.00247 3.00406 D52 -3.08980 0.00005 0.00000 -0.00492 -0.00496 -3.09476 D53 1.33852 -0.00003 0.00000 -0.00914 -0.00910 1.32943 D54 -0.73381 -0.00009 0.00000 -0.00864 -0.00864 -0.74245 D55 0.58102 -0.00004 0.00000 -0.04369 -0.04369 0.53733 D56 -0.90309 -0.00001 0.00000 0.00212 0.00214 -0.90094 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.040037 0.001800 NO RMS Displacement 0.011333 0.001200 NO Predicted change in Energy=-1.728649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320188 -0.921654 -0.699538 2 1 0 -2.425653 -0.791706 -1.776294 3 1 0 -2.149175 -1.977462 -0.491392 4 1 0 -3.250403 -0.618359 -0.221029 5 6 0 -1.163309 -0.080379 -0.188300 6 6 0 0.156703 -0.495800 -0.884853 7 1 0 0.163124 -0.105723 -1.904873 8 1 0 0.173469 -1.584165 -0.935049 9 6 0 1.394685 -0.017251 -0.162866 10 1 0 0.865047 0.173527 1.017753 11 6 0 2.511239 -1.015559 0.014107 12 1 0 2.916919 -1.311876 -0.957521 13 1 0 3.323096 -0.596653 0.611299 14 1 0 2.144081 -1.904284 0.524411 15 6 0 -1.456439 1.406220 -0.331119 16 1 0 -0.624908 2.016272 0.008551 17 1 0 -1.648075 1.639031 -1.378764 18 1 0 -2.340757 1.662613 0.251461 19 8 0 -1.031856 -0.466678 1.186546 20 8 0 -0.069982 0.313660 1.807969 21 8 0 1.799548 1.218937 -0.648831 22 1 0 2.608154 1.485167 -0.208399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089685 0.000000 3 H 1.089633 1.770150 0.000000 4 H 1.089155 1.768930 1.770017 0.000000 5 C 1.519038 2.149703 2.159333 2.155564 0.000000 6 C 2.520056 2.747870 2.768971 3.473334 1.549256 7 H 2.878439 2.681206 3.293639 3.840611 2.169491 8 H 2.590890 2.844489 2.397120 3.628430 2.146156 9 C 3.860861 4.218757 4.063163 4.684182 2.558900 10 H 3.780771 4.423469 3.998725 4.370193 2.373449 11 C 4.884751 5.256287 4.785420 5.780102 3.797083 12 H 5.257958 5.429921 5.130846 6.249740 4.330883 13 H 5.802635 6.227902 5.750505 6.626019 4.586254 14 H 4.732157 5.235794 4.412398 5.595510 3.843620 15 C 2.510138 2.803353 3.457582 2.707277 1.521939 16 H 3.465080 3.783265 4.303863 3.726555 2.173607 17 H 2.733166 2.582856 3.757333 3.000603 2.146759 18 H 2.753772 3.184757 3.720037 2.500707 2.148905 19 O 2.328973 3.290401 2.519195 2.631772 1.434123 20 O 3.588457 4.429217 3.854782 3.885945 2.309918 21 O 4.642944 4.813126 5.082732 5.390795 3.267848 22 H 5.506593 5.742966 5.890845 6.224763 4.083537 6 7 8 9 10 6 C 0.000000 7 H 1.092082 0.000000 8 H 1.089651 1.768179 0.000000 9 C 1.510919 2.135219 2.131397 0.000000 10 H 2.137676 3.018679 2.716836 1.307966 0.000000 11 C 2.573348 3.166060 2.586384 1.508188 2.265211 12 H 2.879245 3.152090 2.757021 2.150517 3.212212 13 H 3.503525 4.069098 3.645068 2.157268 2.607755 14 H 2.814164 3.613922 2.473016 2.143556 2.489299 15 C 2.554707 2.717657 3.458864 3.191158 2.954367 16 H 2.778415 2.963958 3.806696 2.871124 2.575687 17 H 2.838781 2.569319 3.728794 3.671522 3.769188 18 H 3.491026 3.747827 4.274425 4.116690 3.616872 19 O 2.388349 3.333937 2.683794 2.812650 2.009127 20 O 2.820976 3.743717 3.344422 2.477689 1.232217 21 O 2.386414 2.451582 3.253219 1.388610 2.177998 22 H 3.223575 3.374482 3.984534 1.931797 2.502453 11 12 13 14 15 11 C 0.000000 12 H 1.093820 0.000000 13 H 1.091435 1.771360 0.000000 14 H 1.088598 1.773230 1.762817 0.000000 15 C 4.661187 5.187166 5.267220 4.965391 0.000000 16 H 4.362046 4.955239 4.772569 4.827439 1.085810 17 H 5.127069 5.452016 5.802687 5.527893 1.090177 18 H 5.547144 6.160550 6.108437 5.736813 1.089566 19 O 3.772188 4.572112 4.394702 3.548480 2.447718 20 O 3.412839 4.383136 3.711290 3.386572 2.773382 21 O 2.436999 2.783671 2.684305 3.354058 3.276808 22 H 2.512475 2.912039 2.348834 3.498678 4.067212 16 17 18 19 20 16 H 0.000000 17 H 1.764603 0.000000 18 H 1.768678 1.771439 0.000000 19 O 2.778186 3.375582 2.668611 0.000000 20 O 2.538648 3.795030 3.065748 1.385747 0.000000 21 O 2.635503 3.548998 4.260223 3.771837 3.217225 22 H 3.283569 4.416890 4.973397 4.359500 3.551138 21 22 21 O 0.000000 22 H 0.958490 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324137 -0.774507 -0.847268 2 1 0 -2.427486 -0.459208 -1.885207 3 1 0 -2.157993 -1.851177 -0.825383 4 1 0 -3.253719 -0.554655 -0.324008 5 6 0 -1.164366 -0.039937 -0.197024 6 6 0 0.154838 -0.334135 -0.954216 7 1 0 0.164417 0.226994 -1.891064 8 1 0 0.166967 -1.397342 -1.192507 9 6 0 1.393838 0.006278 -0.159312 10 1 0 0.863329 -0.008322 1.036147 11 6 0 2.505806 -1.012621 -0.157517 12 1 0 2.911599 -1.137664 -1.165553 13 1 0 3.318606 -0.707368 0.503850 14 1 0 2.134071 -1.974749 0.190575 15 6 0 -1.450855 1.450198 -0.079897 16 1 0 -0.617182 1.988294 0.361040 17 1 0 -1.639972 1.862137 -1.071374 18 1 0 -2.334894 1.605594 0.537746 19 8 0 -1.036567 -0.659541 1.090015 20 8 0 -0.072222 -0.003224 1.838067 21 8 0 1.804746 1.306201 -0.423112 22 1 0 2.613861 1.488314 0.057377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3611565 1.1508281 1.1262326 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.9985564974 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.9838533558 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.91D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999452 -0.033092 0.000166 0.000595 Ang= -3.79 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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(UwB97XD) = -462.014675686 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011088 -0.000018122 0.000025644 2 1 -0.000008127 0.000001497 -0.000005901 3 1 0.000001874 -0.000009770 -0.000002428 4 1 -0.000010808 -0.000001037 0.000008005 5 6 0.000067321 -0.000010028 0.000022891 6 6 0.000004090 0.000010878 0.000055526 7 1 -0.000011337 0.000010820 -0.000006743 8 1 0.000007776 -0.000012043 -0.000021637 9 6 0.000048544 0.000020969 -0.000066360 10 1 -0.000076599 -0.000065770 0.000029555 11 6 -0.000015564 0.000027772 0.000016073 12 1 0.000012562 -0.000001157 -0.000009657 13 1 0.000014507 0.000002957 0.000006639 14 1 0.000003343 -0.000010536 0.000007362 15 6 -0.000036022 -0.000003002 0.000003045 16 1 0.000129220 -0.000022888 0.000041912 17 1 0.000007742 0.000005087 -0.000007777 18 1 -0.000014900 0.000001040 -0.000000191 19 8 0.000099467 0.000177017 0.000102480 20 8 -0.000126031 -0.000090002 -0.000237931 21 8 -0.000079303 0.000004255 0.000060294 22 1 -0.000028844 -0.000017937 -0.000020800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237931 RMS 0.000054438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279684 RMS 0.000048104 Search for a saddle point. Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06935 0.00090 0.00155 0.00225 0.00245 Eigenvalues --- 0.00337 0.00478 0.01652 0.02337 0.03109 Eigenvalues --- 0.03489 0.03566 0.03968 0.04288 0.04358 Eigenvalues --- 0.04387 0.04422 0.04486 0.04590 0.05351 Eigenvalues --- 0.06010 0.06784 0.07444 0.08874 0.09279 Eigenvalues --- 0.11321 0.11955 0.12043 0.12323 0.12544 Eigenvalues --- 0.13191 0.14124 0.14287 0.14811 0.15086 Eigenvalues --- 0.15429 0.16014 0.17501 0.18103 0.21226 Eigenvalues --- 0.22547 0.24264 0.25145 0.27554 0.28158 Eigenvalues --- 0.28942 0.31486 0.31893 0.32393 0.32691 Eigenvalues --- 0.32942 0.33035 0.33116 0.33216 0.33365 Eigenvalues --- 0.33642 0.33744 0.34394 0.37720 0.49963 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 0.71278 -0.64873 -0.12810 -0.07379 0.07026 D32 D45 R13 D54 D43 1 0.05716 -0.05709 0.05305 -0.05202 -0.05163 RFO step: Lambda0=9.269131608D-09 Lambda=-3.33926821D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00442932 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 0.00001 0.00000 0.00002 0.00002 2.05923 R2 2.05911 0.00001 0.00000 0.00002 0.00002 2.05913 R3 2.05820 0.00001 0.00000 0.00003 0.00003 2.05824 R4 2.87057 0.00001 0.00000 -0.00003 -0.00003 2.87054 R5 2.92767 -0.00004 0.00000 -0.00011 -0.00010 2.92757 R6 2.87605 -0.00004 0.00000 0.00000 0.00000 2.87605 R7 2.71010 -0.00007 0.00000 0.00000 0.00000 2.71010 R8 2.06374 0.00001 0.00000 0.00012 0.00012 2.06386 R9 2.05914 0.00001 0.00000 0.00002 0.00002 2.05916 R10 2.85522 -0.00007 0.00000 -0.00031 -0.00031 2.85491 R11 2.47170 -0.00005 0.00000 -0.00045 -0.00045 2.47125 R12 2.85006 0.00000 0.00000 -0.00010 -0.00010 2.84997 R13 2.62409 -0.00006 0.00000 -0.00002 -0.00002 2.62407 R14 2.32855 -0.00010 0.00000 0.00028 0.00027 2.32883 R15 2.06702 0.00001 0.00000 0.00004 0.00004 2.06706 R16 2.06251 0.00002 0.00000 0.00005 0.00005 2.06256 R17 2.05715 0.00001 0.00000 0.00002 0.00002 2.05717 R18 2.05188 0.00010 0.00000 0.00015 0.00015 2.05203 R19 2.06014 0.00001 0.00000 0.00001 0.00001 2.06015 R20 2.05898 0.00001 0.00000 0.00002 0.00002 2.05900 R21 2.61868 -0.00028 0.00000 -0.00082 -0.00082 2.61787 R22 1.81128 -0.00004 0.00000 -0.00007 -0.00007 1.81121 A1 1.89600 0.00000 0.00000 0.00002 0.00002 1.89602 A2 1.89469 0.00000 0.00000 -0.00006 -0.00006 1.89462 A3 1.91795 0.00001 0.00000 0.00009 0.00009 1.91805 A4 1.89646 0.00000 0.00000 -0.00004 -0.00004 1.89643 A5 1.93137 0.00000 0.00000 0.00010 0.00010 1.93147 A6 1.92662 0.00000 0.00000 -0.00011 -0.00011 1.92651 A7 1.92738 0.00000 0.00000 0.00014 0.00014 1.92752 A8 1.94195 0.00011 0.00000 0.00054 0.00054 1.94250 A9 1.81653 -0.00005 0.00000 -0.00012 -0.00012 1.81641 A10 1.96474 -0.00011 0.00000 -0.00023 -0.00023 1.96451 A11 1.85532 0.00009 0.00000 0.00011 0.00011 1.85543 A12 1.95058 -0.00004 0.00000 -0.00045 -0.00045 1.95013 A13 1.90622 0.00001 0.00000 -0.00031 -0.00030 1.90592 A14 1.87722 0.00004 0.00000 0.00042 0.00043 1.87764 A15 1.98051 -0.00009 0.00000 -0.00033 -0.00034 1.98017 A16 1.88983 -0.00002 0.00000 -0.00006 -0.00006 1.88977 A17 1.90537 0.00001 0.00000 0.00013 0.00014 1.90551 A18 1.90261 0.00005 0.00000 0.00015 0.00016 1.90277 A19 1.71705 -0.00002 0.00000 -0.00079 -0.00080 1.71625 A20 2.04094 0.00006 0.00000 0.00067 0.00068 2.04162 A21 1.93224 -0.00006 0.00000 -0.00032 -0.00032 1.93191 A22 1.86546 0.00001 0.00000 0.00139 0.00139 1.86685 A23 1.87980 -0.00003 0.00000 -0.00105 -0.00105 1.87874 A24 1.99817 0.00003 0.00000 -0.00006 -0.00007 1.99811 A25 2.69684 0.00001 0.00000 -0.00096 -0.00098 2.69586 A26 1.92800 0.00000 0.00000 0.00008 0.00008 1.92809 A27 1.93996 0.00000 0.00000 -0.00013 -0.00013 1.93983 A28 1.92378 0.00001 0.00000 0.00028 0.00028 1.92407 A29 1.89034 -0.00001 0.00000 -0.00015 -0.00015 1.89019 A30 1.89688 0.00000 0.00000 -0.00002 -0.00002 1.89686 A31 1.88360 -0.00001 0.00000 -0.00007 -0.00007 1.88353 A32 1.95189 -0.00014 0.00000 -0.00102 -0.00102 1.95087 A33 1.90989 0.00002 0.00000 0.00025 0.00025 1.91014 A34 1.91346 0.00003 0.00000 0.00016 0.00016 1.91362 A35 1.89152 0.00004 0.00000 0.00002 0.00002 1.89155 A36 1.89872 0.00006 0.00000 0.00048 0.00048 1.89921 A37 1.89748 0.00000 0.00000 0.00013 0.00013 1.89762 A38 1.91968 -0.00007 0.00000 -0.00002 -0.00002 1.91965 A39 1.74679 0.00008 0.00000 0.00045 0.00044 1.74724 A40 1.90967 -0.00001 0.00000 0.00004 0.00004 1.90971 D1 -1.03668 0.00004 0.00000 -0.00243 -0.00243 -1.03912 D2 1.15838 -0.00001 0.00000 -0.00222 -0.00222 1.15615 D3 -3.02145 -0.00003 0.00000 -0.00256 -0.00256 -3.02400 D4 1.05718 0.00004 0.00000 -0.00229 -0.00229 1.05490 D5 -3.03094 -0.00001 0.00000 -0.00208 -0.00208 -3.03302 D6 -0.92758 -0.00003 0.00000 -0.00241 -0.00241 -0.92999 D7 -3.12593 0.00004 0.00000 -0.00234 -0.00234 -3.12827 D8 -0.93087 -0.00002 0.00000 -0.00213 -0.00213 -0.93300 D9 1.17250 -0.00004 0.00000 -0.00247 -0.00247 1.17003 D10 1.31141 0.00003 0.00000 -0.00262 -0.00262 1.30880 D11 -0.73589 0.00002 0.00000 -0.00262 -0.00262 -0.73851 D12 -2.84176 -0.00002 0.00000 -0.00290 -0.00290 -2.84466 D13 -0.87075 -0.00004 0.00000 -0.00326 -0.00326 -0.87401 D14 -2.91805 -0.00005 0.00000 -0.00327 -0.00327 -2.92132 D15 1.25926 -0.00009 0.00000 -0.00355 -0.00355 1.25571 D16 -3.01181 0.00001 0.00000 -0.00264 -0.00263 -3.01444 D17 1.22407 0.00000 0.00000 -0.00264 -0.00264 1.22143 D18 -0.88180 -0.00003 0.00000 -0.00292 -0.00292 -0.88472 D19 -3.11646 0.00000 0.00000 -0.00295 -0.00295 -3.11941 D20 -1.02038 -0.00003 0.00000 -0.00341 -0.00341 -1.02379 D21 1.05920 0.00000 0.00000 -0.00300 -0.00300 1.05620 D22 -0.94228 0.00000 0.00000 -0.00252 -0.00252 -0.94481 D23 1.15380 -0.00002 0.00000 -0.00298 -0.00298 1.15081 D24 -3.04981 0.00001 0.00000 -0.00257 -0.00257 -3.05238 D25 1.14430 0.00001 0.00000 -0.00286 -0.00286 1.14144 D26 -3.04280 -0.00001 0.00000 -0.00331 -0.00331 -3.04612 D27 -0.96323 0.00002 0.00000 -0.00291 -0.00291 -0.96613 D28 -3.05694 0.00002 0.00000 -0.00116 -0.00116 -3.05810 D29 1.19057 0.00000 0.00000 -0.00131 -0.00131 1.18926 D30 -0.95939 0.00010 0.00000 -0.00082 -0.00083 -0.96021 D31 0.36393 0.00000 0.00000 0.00624 0.00624 0.37018 D32 2.35075 0.00002 0.00000 0.00766 0.00766 2.35841 D33 -1.60132 0.00006 0.00000 0.00789 0.00790 -1.59343 D34 2.49441 -0.00004 0.00000 0.00572 0.00572 2.50013 D35 -1.80195 -0.00002 0.00000 0.00713 0.00713 -1.79482 D36 0.52916 0.00002 0.00000 0.00737 0.00737 0.53652 D37 -1.72755 -0.00003 0.00000 0.00581 0.00582 -1.72174 D38 0.25927 -0.00001 0.00000 0.00723 0.00723 0.26650 D39 2.59038 0.00003 0.00000 0.00746 0.00747 2.59784 D40 -0.26450 0.00001 0.00000 -0.01452 -0.01452 -0.27902 D41 -2.38594 -0.00005 0.00000 -0.01541 -0.01541 -2.40135 D42 1.74220 -0.00007 0.00000 -0.01554 -0.01553 1.72667 D43 1.11882 0.00000 0.00000 0.00105 0.00105 1.11987 D44 -3.06544 -0.00001 0.00000 0.00082 0.00083 -3.06461 D45 -0.97775 -0.00001 0.00000 0.00083 0.00084 -0.97691 D46 3.02068 0.00001 0.00000 0.00130 0.00130 3.02198 D47 -1.16358 0.00001 0.00000 0.00108 0.00107 -1.16250 D48 0.92411 0.00001 0.00000 0.00109 0.00109 0.92520 D49 -1.18255 0.00000 0.00000 0.00090 0.00090 -1.18165 D50 0.91637 0.00000 0.00000 0.00068 0.00068 0.91705 D51 3.00406 -0.00001 0.00000 0.00069 0.00069 3.00475 D52 -3.09476 -0.00004 0.00000 0.00018 0.00017 -3.09459 D53 1.32943 0.00003 0.00000 0.00175 0.00176 1.33118 D54 -0.74245 0.00002 0.00000 0.00078 0.00078 -0.74167 D55 0.53733 -0.00001 0.00000 0.01138 0.01138 0.54871 D56 -0.90094 0.00005 0.00000 0.00010 0.00010 -0.90084 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.015521 0.001800 NO RMS Displacement 0.004431 0.001200 NO Predicted change in Energy=-1.665013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322105 -0.920190 -0.699428 2 1 0 -2.427751 -0.789637 -1.776105 3 1 0 -2.152573 -1.976343 -0.491756 4 1 0 -3.251774 -0.615770 -0.220532 5 6 0 -1.164016 -0.080681 -0.188074 6 6 0 0.155930 -0.499686 -0.882480 7 1 0 0.162873 -0.113095 -1.903894 8 1 0 0.172215 -1.588230 -0.928994 9 6 0 1.393533 -0.019109 -0.161535 10 1 0 0.864119 0.168474 1.019432 11 6 0 2.514017 -1.013617 0.011516 12 1 0 2.920070 -1.305541 -0.961310 13 1 0 3.324816 -0.593172 0.609111 14 1 0 2.151029 -1.905302 0.519653 15 6 0 -1.453223 1.406518 -0.332638 16 1 0 -0.621005 2.013955 0.010270 17 1 0 -1.639862 1.639670 -1.381116 18 1 0 -2.339226 1.665312 0.246329 19 8 0 -1.035127 -0.465370 1.187467 20 8 0 -0.071554 0.312479 1.808415 21 8 0 1.793167 1.219663 -0.645213 22 1 0 2.601766 1.487546 -0.205851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089696 0.000000 3 H 1.089646 1.770182 0.000000 4 H 1.089173 1.768912 1.770018 0.000000 5 C 1.519023 2.149765 2.159399 2.155483 0.000000 6 C 2.520117 2.749190 2.768099 3.473341 1.549201 7 H 2.877022 2.680554 3.290459 3.840079 2.169268 8 H 2.592415 2.848714 2.397176 3.629229 2.146435 9 C 3.860990 4.219332 4.063826 4.683841 2.558427 10 H 3.780436 4.423733 3.998045 4.369568 2.373495 11 C 4.888992 5.259926 4.791366 5.784157 3.799754 12 H 5.262839 5.434081 5.138304 6.254294 4.333352 13 H 5.805767 6.230560 5.755594 6.628752 4.587784 14 H 4.739782 5.242179 4.421424 5.603664 3.849629 15 C 2.510590 2.802927 3.458058 2.708691 1.521940 16 H 3.465057 3.783595 4.303511 3.726884 2.172947 17 H 2.735514 2.584244 3.758907 3.005366 2.146948 18 H 2.753102 3.181957 3.720385 2.500808 2.149026 19 O 2.328851 3.290487 2.520222 2.630324 1.434123 20 O 3.587998 4.428894 3.854885 3.884852 2.309549 21 O 4.638682 4.809610 5.080046 5.385220 3.262637 22 H 5.503209 5.739973 5.889313 6.219974 4.079309 6 7 8 9 10 6 C 0.000000 7 H 1.092148 0.000000 8 H 1.089660 1.768203 0.000000 9 C 1.510753 2.135222 2.131373 0.000000 10 H 2.136642 3.019415 2.713136 1.307727 0.000000 11 C 2.573699 3.163481 2.588199 1.508137 2.266142 12 H 2.880293 3.148417 2.762546 2.150550 3.212942 13 H 3.503629 4.067376 3.646203 2.157150 2.608351 14 H 2.814632 3.610866 2.472816 2.143721 2.491278 15 C 2.554470 2.718425 3.459221 3.188371 2.954813 16 H 2.778313 2.966957 3.806200 2.867269 2.574840 17 H 2.837314 2.568138 3.729259 3.666116 3.767886 18 H 3.491021 3.747891 4.274840 4.115472 3.619341 19 O 2.388404 3.334038 2.682890 2.813777 2.009261 20 O 2.819978 3.743970 3.341486 2.477324 1.232362 21 O 2.386000 2.453239 3.254578 1.388599 2.176964 22 H 3.223201 3.375441 3.985731 1.931786 2.502136 11 12 13 14 15 11 C 0.000000 12 H 1.093841 0.000000 13 H 1.091462 1.771302 0.000000 14 H 1.088607 1.773242 1.762800 0.000000 15 C 4.659881 5.184225 5.264533 4.968419 0.000000 16 H 4.358275 4.949973 4.767098 4.827444 1.085887 17 H 5.121920 5.444583 5.796085 5.527260 1.090184 18 H 5.548492 6.159915 6.108496 5.743377 1.089577 19 O 3.778870 4.578942 4.399992 3.559631 2.447343 20 O 3.416512 4.386249 3.714009 3.394015 2.773092 21 O 2.436895 2.783251 2.684334 3.354159 3.266751 22 H 2.512124 2.910906 2.348691 3.498705 4.057779 16 17 18 19 20 16 H 0.000000 17 H 1.764685 0.000000 18 H 1.769055 1.771538 0.000000 19 O 2.775669 3.375576 2.669498 0.000000 20 O 2.535792 3.793960 3.067997 1.385315 0.000000 21 O 2.624649 3.536049 4.250896 3.767930 3.212547 22 H 3.272624 4.404065 4.964822 4.356857 3.547490 21 22 21 O 0.000000 22 H 0.958453 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324924 -0.789761 -0.832090 2 1 0 -2.428546 -0.494155 -1.875794 3 1 0 -2.160032 -1.866028 -0.789786 4 1 0 -3.253991 -0.558919 -0.312624 5 6 0 -1.164093 -0.044197 -0.196454 6 6 0 0.155073 -0.356663 -0.946248 7 1 0 0.165017 0.182900 -1.895753 8 1 0 0.166937 -1.425046 -1.160195 9 6 0 1.393649 0.001586 -0.158871 10 1 0 0.863384 0.006927 1.036512 11 6 0 2.509787 -1.012505 -0.140568 12 1 0 2.915975 -1.152529 -1.146497 13 1 0 3.321486 -0.692801 0.515346 14 1 0 2.142428 -1.970365 0.223597 15 6 0 -1.446971 1.448720 -0.109967 16 1 0 -0.612731 1.992387 0.323187 17 1 0 -1.631201 1.841689 -1.110034 18 1 0 -2.332697 1.618852 0.501360 19 8 0 -1.038687 -0.637115 1.103327 20 8 0 -0.072775 0.031447 1.837586 21 8 0 1.799050 1.298440 -0.445275 22 1 0 2.608139 1.491840 0.030754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3622693 1.1510712 1.1267610 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.0716443386 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.0569422463 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.90D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009657 0.000064 -0.000131 Ang= 1.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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(UwB97XD) = -462.014677405 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001549 0.000002119 0.000001540 2 1 -0.000000532 0.000001176 0.000001941 3 1 -0.000000592 -0.000001568 -0.000000490 4 1 -0.000000936 0.000000415 0.000001854 5 6 0.000006319 0.000004716 0.000000721 6 6 0.000003892 0.000000117 0.000006481 7 1 -0.000001402 -0.000001860 -0.000001127 8 1 -0.000000707 -0.000000151 0.000000173 9 6 -0.000004501 0.000007213 0.000009882 10 1 0.000029827 -0.000028664 -0.000028059 11 6 -0.000002904 0.000002189 0.000000492 12 1 0.000001554 -0.000001416 -0.000001253 13 1 0.000000965 -0.000000994 -0.000000266 14 1 -0.000000050 -0.000000659 -0.000000791 15 6 0.000003369 -0.000004525 -0.000002753 16 1 -0.000021338 0.000004015 0.000009402 17 1 0.000001086 0.000002194 -0.000000754 18 1 -0.000000570 0.000002217 -0.000000233 19 8 0.000028903 0.000025022 0.000017720 20 8 -0.000051691 -0.000007734 -0.000008247 21 8 0.000015167 -0.000001040 -0.000001722 22 1 -0.000004311 -0.000002784 -0.000004509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051691 RMS 0.000011219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036407 RMS 0.000007700 Search for a saddle point. Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06980 0.00049 0.00163 0.00226 0.00248 Eigenvalues --- 0.00353 0.00479 0.01651 0.02337 0.03109 Eigenvalues --- 0.03502 0.03564 0.03974 0.04288 0.04358 Eigenvalues --- 0.04387 0.04423 0.04487 0.04592 0.05351 Eigenvalues --- 0.06012 0.06784 0.07454 0.08880 0.09278 Eigenvalues --- 0.11327 0.11954 0.12045 0.12326 0.12542 Eigenvalues --- 0.13193 0.14124 0.14290 0.14811 0.15087 Eigenvalues --- 0.15428 0.16019 0.17508 0.18102 0.21233 Eigenvalues --- 0.22547 0.24267 0.25150 0.27559 0.28160 Eigenvalues --- 0.28956 0.31511 0.31893 0.32394 0.32689 Eigenvalues --- 0.32941 0.33035 0.33116 0.33216 0.33366 Eigenvalues --- 0.33641 0.33744 0.34393 0.37744 0.49965 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 -0.71296 0.64837 0.12770 0.07455 -0.06969 D32 D45 R13 D54 D38 1 -0.05976 0.05655 -0.05296 0.05221 -0.05121 RFO step: Lambda0=1.949822249D-08 Lambda=-3.36104331D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192166 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00000 0.00000 0.00000 0.00000 2.05922 R2 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R3 2.05824 0.00000 0.00000 0.00000 0.00000 2.05823 R4 2.87054 0.00000 0.00000 0.00005 0.00005 2.87059 R5 2.92757 0.00001 0.00000 0.00005 0.00005 2.92762 R6 2.87605 0.00001 0.00000 -0.00003 -0.00003 2.87601 R7 2.71010 0.00000 0.00000 0.00001 0.00001 2.71011 R8 2.06386 0.00000 0.00000 0.00002 0.00002 2.06388 R9 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R10 2.85491 0.00000 0.00000 -0.00007 -0.00007 2.85484 R11 2.47125 -0.00001 0.00000 0.00045 0.00045 2.47169 R12 2.84997 0.00000 0.00000 0.00000 0.00000 2.84997 R13 2.62407 0.00000 0.00000 -0.00014 -0.00014 2.62394 R14 2.32883 0.00003 0.00000 -0.00034 -0.00034 2.32849 R15 2.06706 0.00000 0.00000 0.00001 0.00001 2.06707 R16 2.06256 0.00000 0.00000 0.00000 0.00000 2.06256 R17 2.05717 0.00000 0.00000 -0.00001 -0.00001 2.05716 R18 2.05203 -0.00001 0.00000 -0.00009 -0.00009 2.05194 R19 2.06015 0.00000 0.00000 -0.00001 -0.00001 2.06014 R20 2.05900 0.00000 0.00000 0.00002 0.00002 2.05902 R21 2.61787 -0.00004 0.00000 -0.00006 -0.00006 2.61781 R22 1.81121 -0.00001 0.00000 -0.00003 -0.00003 1.81119 A1 1.89602 0.00000 0.00000 0.00002 0.00002 1.89604 A2 1.89462 0.00000 0.00000 -0.00002 -0.00002 1.89460 A3 1.91805 0.00000 0.00000 -0.00003 -0.00003 1.91802 A4 1.89643 0.00000 0.00000 -0.00002 -0.00002 1.89641 A5 1.93147 0.00000 0.00000 0.00013 0.00013 1.93160 A6 1.92651 0.00000 0.00000 -0.00008 -0.00008 1.92643 A7 1.92752 -0.00001 0.00000 -0.00023 -0.00023 1.92729 A8 1.94250 -0.00001 0.00000 -0.00027 -0.00027 1.94222 A9 1.81641 0.00001 0.00000 -0.00002 -0.00002 1.81639 A10 1.96451 0.00002 0.00000 0.00054 0.00054 1.96505 A11 1.85543 -0.00001 0.00000 0.00003 0.00003 1.85546 A12 1.95013 -0.00001 0.00000 -0.00008 -0.00008 1.95005 A13 1.90592 0.00000 0.00000 0.00010 0.00010 1.90602 A14 1.87764 -0.00001 0.00000 -0.00026 -0.00026 1.87738 A15 1.98017 0.00001 0.00000 0.00042 0.00042 1.98059 A16 1.88977 0.00000 0.00000 -0.00010 -0.00010 1.88967 A17 1.90551 0.00000 0.00000 0.00011 0.00011 1.90562 A18 1.90277 -0.00001 0.00000 -0.00031 -0.00031 1.90246 A19 1.71625 -0.00001 0.00000 -0.00036 -0.00036 1.71589 A20 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A21 1.93191 0.00001 0.00000 0.00014 0.00014 1.93205 A22 1.86685 0.00000 0.00000 0.00016 0.00016 1.86701 A23 1.87874 0.00001 0.00000 0.00009 0.00009 1.87883 A24 1.99811 -0.00001 0.00000 -0.00006 -0.00006 1.99805 A25 2.69586 -0.00001 0.00000 -0.00072 -0.00072 2.69514 A26 1.92809 0.00000 0.00000 -0.00001 -0.00001 1.92808 A27 1.93983 0.00000 0.00000 0.00000 0.00000 1.93983 A28 1.92407 0.00000 0.00000 0.00008 0.00008 1.92415 A29 1.89019 0.00000 0.00000 -0.00003 -0.00003 1.89016 A30 1.89686 0.00000 0.00000 -0.00003 -0.00003 1.89682 A31 1.88353 0.00000 0.00000 -0.00001 -0.00001 1.88352 A32 1.95087 0.00002 0.00000 0.00007 0.00007 1.95095 A33 1.91014 0.00000 0.00000 0.00020 0.00020 1.91034 A34 1.91362 0.00000 0.00000 -0.00006 -0.00006 1.91356 A35 1.89155 0.00000 0.00000 0.00010 0.00010 1.89165 A36 1.89921 -0.00001 0.00000 -0.00025 -0.00025 1.89895 A37 1.89762 0.00000 0.00000 -0.00007 -0.00007 1.89755 A38 1.91965 0.00000 0.00000 0.00002 0.00002 1.91968 A39 1.74724 0.00001 0.00000 0.00001 0.00001 1.74724 A40 1.90971 0.00000 0.00000 0.00004 0.00004 1.90975 D1 -1.03912 -0.00001 0.00000 -0.00206 -0.00206 -1.04118 D2 1.15615 0.00001 0.00000 -0.00174 -0.00174 1.15442 D3 -3.02400 0.00000 0.00000 -0.00198 -0.00199 -3.02599 D4 1.05490 -0.00001 0.00000 -0.00198 -0.00197 1.05292 D5 -3.03302 0.00001 0.00000 -0.00165 -0.00165 -3.03467 D6 -0.92999 0.00000 0.00000 -0.00190 -0.00190 -0.93189 D7 -3.12827 -0.00001 0.00000 -0.00196 -0.00196 -3.13023 D8 -0.93300 0.00001 0.00000 -0.00164 -0.00164 -0.93464 D9 1.17003 0.00000 0.00000 -0.00189 -0.00189 1.16814 D10 1.30880 0.00000 0.00000 -0.00018 -0.00018 1.30862 D11 -0.73851 0.00000 0.00000 0.00003 0.00003 -0.73848 D12 -2.84466 0.00000 0.00000 0.00033 0.00033 -2.84433 D13 -0.87401 0.00000 0.00000 -0.00004 -0.00004 -0.87406 D14 -2.92132 0.00000 0.00000 0.00016 0.00016 -2.92116 D15 1.25571 0.00001 0.00000 0.00046 0.00047 1.25618 D16 -3.01444 0.00000 0.00000 -0.00030 -0.00030 -3.01474 D17 1.22143 0.00000 0.00000 -0.00009 -0.00009 1.22134 D18 -0.88472 0.00001 0.00000 0.00021 0.00021 -0.88451 D19 -3.11941 -0.00001 0.00000 -0.00525 -0.00525 -3.12466 D20 -1.02379 0.00000 0.00000 -0.00494 -0.00494 -1.02873 D21 1.05620 0.00000 0.00000 -0.00494 -0.00494 1.05126 D22 -0.94481 -0.00001 0.00000 -0.00536 -0.00536 -0.95016 D23 1.15081 0.00000 0.00000 -0.00505 -0.00505 1.14577 D24 -3.05238 -0.00001 0.00000 -0.00504 -0.00504 -3.05743 D25 1.14144 -0.00001 0.00000 -0.00500 -0.00500 1.13645 D26 -3.04612 0.00000 0.00000 -0.00469 -0.00469 -3.05081 D27 -0.96613 0.00000 0.00000 -0.00469 -0.00469 -0.97082 D28 -3.05810 0.00000 0.00000 -0.00109 -0.00109 -3.05919 D29 1.18926 0.00000 0.00000 -0.00083 -0.00083 1.18843 D30 -0.96021 -0.00002 0.00000 -0.00147 -0.00147 -0.96168 D31 0.37018 0.00000 0.00000 0.00157 0.00157 0.37175 D32 2.35841 0.00000 0.00000 0.00154 0.00154 2.35995 D33 -1.59343 -0.00001 0.00000 0.00160 0.00160 -1.59183 D34 2.50013 0.00000 0.00000 0.00207 0.00207 2.50220 D35 -1.79482 0.00000 0.00000 0.00204 0.00204 -1.79278 D36 0.53652 0.00000 0.00000 0.00210 0.00210 0.53863 D37 -1.72174 0.00000 0.00000 0.00184 0.00184 -1.71989 D38 0.26650 0.00000 0.00000 0.00181 0.00181 0.26831 D39 2.59784 0.00000 0.00000 0.00187 0.00187 2.59971 D40 -0.27902 0.00000 0.00000 -0.00695 -0.00695 -0.28597 D41 -2.40135 0.00000 0.00000 -0.00685 -0.00685 -2.40820 D42 1.72667 0.00000 0.00000 -0.00693 -0.00693 1.71974 D43 1.11987 0.00000 0.00000 0.00055 0.00055 1.12042 D44 -3.06461 0.00000 0.00000 0.00050 0.00050 -3.06411 D45 -0.97691 0.00000 0.00000 0.00054 0.00055 -0.97637 D46 3.02198 0.00000 0.00000 0.00021 0.00021 3.02219 D47 -1.16250 0.00000 0.00000 0.00017 0.00016 -1.16234 D48 0.92520 0.00000 0.00000 0.00021 0.00021 0.92541 D49 -1.18165 0.00000 0.00000 0.00040 0.00040 -1.18125 D50 0.91705 0.00000 0.00000 0.00035 0.00035 0.91741 D51 3.00475 0.00000 0.00000 0.00039 0.00040 3.00515 D52 -3.09459 0.00000 0.00000 0.00043 0.00043 -3.09415 D53 1.33118 0.00000 0.00000 0.00075 0.00075 1.33193 D54 -0.74167 0.00000 0.00000 0.00052 0.00052 -0.74115 D55 0.54871 0.00001 0.00000 0.00681 0.00681 0.55552 D56 -0.90084 -0.00002 0.00000 -0.00111 -0.00111 -0.90195 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009528 0.001800 NO RMS Displacement 0.001921 0.001200 NO Predicted change in Energy=-1.582971D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322054 -0.920044 -0.698858 2 1 0 -2.428684 -0.788711 -1.775341 3 1 0 -2.151753 -1.976259 -0.492133 4 1 0 -3.251505 -0.616538 -0.218965 5 6 0 -1.164112 -0.080085 -0.187827 6 6 0 0.155891 -0.499864 -0.881717 7 1 0 0.163047 -0.114324 -1.903538 8 1 0 0.171759 -1.588456 -0.927218 9 6 0 1.393806 -0.019537 -0.161219 10 1 0 0.864578 0.166955 1.020267 11 6 0 2.514613 -1.013927 0.010438 12 1 0 2.920496 -1.304653 -0.962826 13 1 0 3.325468 -0.593901 0.608253 14 1 0 2.152089 -1.906307 0.517675 15 6 0 -1.453867 1.406891 -0.333401 16 1 0 -0.624066 2.014982 0.014032 17 1 0 -1.635560 1.640386 -1.382666 18 1 0 -2.342949 1.664710 0.241287 19 8 0 -1.035569 -0.463777 1.188031 20 8 0 -0.071228 0.313581 1.808329 21 8 0 1.792954 1.219632 -0.644074 22 1 0 2.601965 1.487124 -0.205261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089695 0.000000 3 H 1.089646 1.770193 0.000000 4 H 1.089170 1.768894 1.770005 0.000000 5 C 1.519050 2.149766 2.159517 2.155449 0.000000 6 C 2.519960 2.749913 2.767081 3.473211 1.549227 7 H 2.876832 2.681100 3.288946 3.840464 2.169375 8 H 2.591916 2.849774 2.395496 3.628358 2.146261 9 C 3.861034 4.220006 4.063159 4.683872 2.558774 10 H 3.780420 4.424285 3.997371 4.369404 2.374048 11 C 4.889301 5.260790 4.790995 5.784346 3.800578 12 H 5.263262 5.435080 5.138124 6.254632 4.334076 13 H 5.805980 6.231350 5.755146 6.628829 4.588472 14 H 4.740319 5.243131 4.421274 5.604014 3.850976 15 C 2.510365 2.801808 3.458026 2.709033 1.521922 16 H 3.464931 3.784071 4.303491 3.725938 2.172947 17 H 2.737639 2.585295 3.760269 3.009847 2.147073 18 H 2.750502 3.177013 3.719021 2.498279 2.148977 19 O 2.328856 3.290581 2.521195 2.629324 1.434130 20 O 3.588040 4.428920 3.855396 3.884483 2.309547 21 O 4.638373 4.809930 5.079126 5.385053 3.262156 22 H 5.503095 5.740383 5.888561 6.220023 4.079189 6 7 8 9 10 6 C 0.000000 7 H 1.092159 0.000000 8 H 1.089658 1.768147 0.000000 9 C 1.510718 2.135283 2.131117 0.000000 10 H 2.136452 3.019917 2.711856 1.307964 0.000000 11 C 2.573669 3.162666 2.588097 1.508140 2.266463 12 H 2.880504 3.147276 2.763578 2.150553 3.213267 13 H 3.503580 4.066939 3.645913 2.157150 2.608570 14 H 2.814461 3.609677 2.471933 2.143780 2.491726 15 C 2.554933 2.719161 3.459391 3.189606 2.957202 16 H 2.781213 2.971626 3.808419 2.870852 2.577552 17 H 2.835651 2.566184 3.728171 3.663924 3.767728 18 H 3.491520 3.747699 4.274605 4.118499 3.624680 19 O 2.388459 3.334156 2.682690 2.814195 2.009111 20 O 2.819507 3.743787 3.340659 2.477178 1.232182 21 O 2.386025 2.454034 3.254812 1.388527 2.177164 22 H 3.223196 3.375959 3.985763 1.931738 2.502654 11 12 13 14 15 11 C 0.000000 12 H 1.093848 0.000000 13 H 1.091462 1.771287 0.000000 14 H 1.088603 1.773223 1.762791 0.000000 15 C 4.661268 5.184949 5.266110 4.970365 0.000000 16 H 4.361835 4.953599 4.770554 4.830860 1.085842 17 H 5.119575 5.441247 5.793755 5.525995 1.090179 18 H 5.551963 6.162049 6.112850 5.747514 1.089588 19 O 3.780633 4.580798 4.401331 3.562505 2.447269 20 O 3.417786 4.387298 3.715003 3.396591 2.773810 21 O 2.436794 2.782978 2.684367 3.354122 3.267021 22 H 2.511854 2.910220 2.348601 3.498628 4.058649 16 17 18 19 20 16 H 0.000000 17 H 1.764711 0.000000 18 H 1.768867 1.771500 0.000000 19 O 2.773419 3.375792 2.671333 0.000000 20 O 2.533751 3.793414 3.072765 1.385283 0.000000 21 O 2.628245 3.532316 4.252957 3.767097 3.210978 22 H 3.276278 4.400726 4.968210 4.356481 3.546506 21 22 21 O 0.000000 22 H 0.958440 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324440 -0.803987 -0.819308 2 1 0 -2.429027 -0.524314 -1.867296 3 1 0 -2.158364 -1.879313 -0.760813 4 1 0 -3.253448 -0.566317 -0.302831 5 6 0 -1.164124 -0.047460 -0.195733 6 6 0 0.155310 -0.372138 -0.939899 7 1 0 0.165374 0.151270 -1.898416 8 1 0 0.167199 -1.443971 -1.135824 9 6 0 1.393961 -0.001110 -0.158650 10 1 0 0.863724 0.021886 1.036796 11 6 0 2.510816 -1.014036 -0.125447 12 1 0 2.917020 -1.168639 -1.129240 13 1 0 3.322362 -0.684067 0.525555 14 1 0 2.144247 -1.966691 0.252880 15 6 0 -1.448141 1.446454 -0.134073 16 1 0 -0.616588 1.997299 0.295047 17 1 0 -1.627450 1.823821 -1.141014 18 1 0 -2.337087 1.625584 0.469989 19 8 0 -1.038994 -0.618632 1.113784 20 8 0 -0.072667 0.061507 1.836718 21 8 0 1.798407 1.291463 -0.464732 22 1 0 2.607772 1.492414 0.007660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3625125 1.1507420 1.1267127 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.0584405613 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.0437406040 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.91D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.008048 0.000045 -0.000159 Ang= 0.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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(UwB97XD) = -462.014677256 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001409 -0.000001935 0.000002713 2 1 0.000000573 -0.000001174 -0.000001899 3 1 -0.000001166 -0.000000776 0.000002772 4 1 -0.000000962 0.000001354 -0.000000568 5 6 -0.000000337 -0.000001016 -0.000002279 6 6 -0.000003770 -0.000001630 0.000003737 7 1 -0.000000279 0.000005832 -0.000000448 8 1 0.000001303 0.000000013 -0.000007306 9 6 -0.000006170 -0.000025150 0.000004864 10 1 -0.000005209 0.000057895 -0.000008781 11 6 -0.000000875 -0.000002329 0.000002721 12 1 -0.000000323 -0.000000368 -0.000001152 13 1 0.000000915 0.000000246 -0.000000134 14 1 -0.000000271 -0.000001457 -0.000000067 15 6 -0.000006894 0.000003026 0.000005158 16 1 0.000040755 -0.000004688 -0.000014422 17 1 -0.000003213 -0.000000701 -0.000001504 18 1 0.000000232 -0.000000107 0.000002277 19 8 -0.000006443 -0.000000985 -0.000001378 20 8 0.000012822 -0.000032171 0.000009498 21 8 -0.000025256 0.000001896 0.000002489 22 1 0.000003159 0.000004224 0.000003709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057895 RMS 0.000011243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043110 RMS 0.000011210 Search for a saddle point. Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07044 0.00059 0.00169 0.00226 0.00250 Eigenvalues --- 0.00375 0.00486 0.01652 0.02339 0.03112 Eigenvalues --- 0.03516 0.03562 0.03981 0.04290 0.04358 Eigenvalues --- 0.04387 0.04424 0.04487 0.04595 0.05351 Eigenvalues --- 0.06013 0.06784 0.07461 0.08891 0.09278 Eigenvalues --- 0.11342 0.11954 0.12048 0.12329 0.12542 Eigenvalues --- 0.13197 0.14124 0.14293 0.14813 0.15088 Eigenvalues --- 0.15429 0.16022 0.17513 0.18102 0.21240 Eigenvalues --- 0.22546 0.24268 0.25155 0.27562 0.28160 Eigenvalues --- 0.28961 0.31528 0.31894 0.32394 0.32689 Eigenvalues --- 0.32942 0.33034 0.33116 0.33216 0.33368 Eigenvalues --- 0.33641 0.33745 0.34394 0.37761 0.49967 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 0.71335 -0.64766 -0.12822 -0.07464 0.06943 D32 D45 D54 R13 D43 1 0.05835 -0.05681 -0.05363 0.05294 -0.05141 RFO step: Lambda0=6.456161578D-10 Lambda=-4.33115108D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135256 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00000 0.00000 0.00000 0.00000 2.05923 R2 2.05913 0.00000 0.00000 0.00000 0.00000 2.05914 R3 2.05823 0.00000 0.00000 0.00001 0.00001 2.05824 R4 2.87059 0.00000 0.00000 -0.00003 -0.00003 2.87056 R5 2.92762 -0.00002 0.00000 -0.00002 -0.00002 2.92759 R6 2.87601 -0.00001 0.00000 0.00003 0.00003 2.87604 R7 2.71011 0.00001 0.00000 -0.00002 -0.00002 2.71009 R8 2.06388 0.00000 0.00000 -0.00001 -0.00001 2.06387 R9 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R10 2.85484 0.00000 0.00000 0.00003 0.00003 2.85488 R11 2.47169 -0.00001 0.00000 -0.00011 -0.00011 2.47158 R12 2.84997 0.00000 0.00000 -0.00002 -0.00002 2.84995 R13 2.62394 0.00000 0.00000 0.00007 0.00007 2.62401 R14 2.32849 -0.00002 0.00000 0.00003 0.00003 2.32852 R15 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R16 2.06256 0.00000 0.00000 0.00000 0.00000 2.06257 R17 2.05716 0.00000 0.00000 0.00001 0.00001 2.05717 R18 2.05194 0.00002 0.00000 0.00006 0.00006 2.05201 R19 2.06014 0.00000 0.00000 0.00001 0.00001 2.06015 R20 2.05902 0.00000 0.00000 -0.00001 -0.00001 2.05901 R21 2.61781 0.00000 0.00000 -0.00002 -0.00002 2.61779 R22 1.81119 0.00001 0.00000 0.00001 0.00001 1.81120 A1 1.89604 0.00000 0.00000 -0.00002 -0.00002 1.89602 A2 1.89460 0.00000 0.00000 0.00002 0.00002 1.89462 A3 1.91802 0.00000 0.00000 0.00002 0.00002 1.91804 A4 1.89641 0.00000 0.00000 0.00001 0.00001 1.89642 A5 1.93160 0.00000 0.00000 -0.00009 -0.00009 1.93151 A6 1.92643 0.00000 0.00000 0.00006 0.00006 1.92649 A7 1.92729 0.00001 0.00000 0.00015 0.00015 1.92743 A8 1.94222 0.00003 0.00000 0.00017 0.00017 1.94240 A9 1.81639 -0.00002 0.00000 0.00001 0.00001 1.81640 A10 1.96505 -0.00004 0.00000 -0.00035 -0.00036 1.96469 A11 1.85546 0.00002 0.00000 0.00000 0.00000 1.85546 A12 1.95005 0.00001 0.00000 0.00004 0.00004 1.95009 A13 1.90602 0.00000 0.00000 -0.00010 -0.00010 1.90592 A14 1.87738 0.00002 0.00000 0.00019 0.00019 1.87758 A15 1.98059 -0.00003 0.00000 -0.00026 -0.00026 1.98033 A16 1.88967 0.00000 0.00000 0.00005 0.00005 1.88972 A17 1.90562 0.00000 0.00000 -0.00009 -0.00009 1.90553 A18 1.90246 0.00001 0.00000 0.00023 0.00023 1.90269 A19 1.71589 0.00001 0.00000 0.00022 0.00022 1.71610 A20 2.04162 0.00000 0.00000 0.00005 0.00005 2.04167 A21 1.93205 -0.00002 0.00000 -0.00008 -0.00008 1.93197 A22 1.86701 -0.00001 0.00000 -0.00020 -0.00020 1.86680 A23 1.87883 -0.00001 0.00000 -0.00005 -0.00005 1.87878 A24 1.99805 0.00002 0.00000 0.00007 0.00007 1.99812 A25 2.69514 0.00001 0.00000 0.00061 0.00061 2.69575 A26 1.92808 0.00000 0.00000 0.00002 0.00002 1.92810 A27 1.93983 0.00000 0.00000 0.00001 0.00001 1.93984 A28 1.92415 0.00000 0.00000 -0.00006 -0.00006 1.92409 A29 1.89016 0.00000 0.00000 0.00001 0.00001 1.89017 A30 1.89682 0.00000 0.00000 0.00002 0.00002 1.89684 A31 1.88352 0.00000 0.00000 0.00000 0.00000 1.88352 A32 1.95095 -0.00003 0.00000 -0.00004 -0.00004 1.95090 A33 1.91034 0.00000 0.00000 -0.00011 -0.00011 1.91023 A34 1.91356 0.00001 0.00000 0.00004 0.00004 1.91360 A35 1.89165 0.00000 0.00000 -0.00006 -0.00006 1.89159 A36 1.89895 0.00002 0.00000 0.00014 0.00014 1.89909 A37 1.89755 0.00000 0.00000 0.00004 0.00004 1.89759 A38 1.91968 0.00000 0.00000 -0.00001 -0.00001 1.91966 A39 1.74724 0.00000 0.00000 0.00002 0.00002 1.74726 A40 1.90975 0.00000 0.00000 -0.00002 -0.00002 1.90973 D1 -1.04118 0.00002 0.00000 0.00145 0.00145 -1.03973 D2 1.15442 -0.00001 0.00000 0.00123 0.00123 1.15564 D3 -3.02599 0.00000 0.00000 0.00137 0.00137 -3.02461 D4 1.05292 0.00002 0.00000 0.00139 0.00139 1.05431 D5 -3.03467 -0.00001 0.00000 0.00116 0.00116 -3.03350 D6 -0.93189 0.00000 0.00000 0.00131 0.00131 -0.93058 D7 -3.13023 0.00002 0.00000 0.00138 0.00138 -3.12885 D8 -0.93464 -0.00001 0.00000 0.00116 0.00116 -0.93348 D9 1.16814 0.00000 0.00000 0.00130 0.00130 1.16945 D10 1.30862 0.00001 0.00000 0.00028 0.00028 1.30890 D11 -0.73848 0.00001 0.00000 0.00016 0.00016 -0.73832 D12 -2.84433 0.00000 0.00000 -0.00009 -0.00009 -2.84443 D13 -0.87406 0.00000 0.00000 0.00020 0.00020 -0.87386 D14 -2.92116 -0.00001 0.00000 0.00008 0.00008 -2.92108 D15 1.25618 -0.00001 0.00000 -0.00017 -0.00017 1.25601 D16 -3.01474 0.00000 0.00000 0.00036 0.00036 -3.01438 D17 1.22134 0.00000 0.00000 0.00025 0.00025 1.22159 D18 -0.88451 -0.00001 0.00000 -0.00001 -0.00001 -0.88451 D19 -3.12466 0.00001 0.00000 0.00339 0.00339 -3.12127 D20 -1.02873 0.00000 0.00000 0.00322 0.00322 -1.02551 D21 1.05126 0.00000 0.00000 0.00322 0.00322 1.05448 D22 -0.95016 0.00002 0.00000 0.00345 0.00345 -0.94671 D23 1.14577 0.00000 0.00000 0.00328 0.00328 1.14904 D24 -3.05743 0.00001 0.00000 0.00328 0.00328 -3.05415 D25 1.13645 0.00001 0.00000 0.00324 0.00324 1.13968 D26 -3.05081 0.00000 0.00000 0.00306 0.00306 -3.04774 D27 -0.97082 0.00000 0.00000 0.00307 0.00307 -0.96775 D28 -3.05919 0.00001 0.00000 0.00074 0.00074 -3.05845 D29 1.18843 0.00000 0.00000 0.00057 0.00057 1.18900 D30 -0.96168 0.00004 0.00000 0.00098 0.00098 -0.96070 D31 0.37175 0.00001 0.00000 -0.00138 -0.00138 0.37037 D32 2.35995 0.00001 0.00000 -0.00147 -0.00147 2.35848 D33 -1.59183 0.00002 0.00000 -0.00140 -0.00140 -1.59323 D34 2.50220 -0.00001 0.00000 -0.00175 -0.00175 2.50045 D35 -1.79278 -0.00001 0.00000 -0.00184 -0.00184 -1.79462 D36 0.53863 0.00000 0.00000 -0.00177 -0.00177 0.53685 D37 -1.71989 0.00000 0.00000 -0.00161 -0.00161 -1.72151 D38 0.26831 0.00000 0.00000 -0.00170 -0.00170 0.26660 D39 2.59971 0.00001 0.00000 -0.00163 -0.00163 2.59808 D40 -0.28597 0.00001 0.00000 0.00551 0.00551 -0.28046 D41 -2.40820 0.00000 0.00000 0.00544 0.00544 -2.40276 D42 1.71974 -0.00001 0.00000 0.00550 0.00550 1.72524 D43 1.12042 -0.00001 0.00000 -0.00026 -0.00026 1.12016 D44 -3.06411 -0.00001 0.00000 -0.00022 -0.00022 -3.06433 D45 -0.97637 -0.00001 0.00000 -0.00025 -0.00025 -0.97662 D46 3.02219 0.00001 0.00000 -0.00010 -0.00010 3.02209 D47 -1.16234 0.00001 0.00000 -0.00006 -0.00006 -1.16240 D48 0.92541 0.00001 0.00000 -0.00010 -0.00010 0.92531 D49 -1.18125 0.00000 0.00000 -0.00026 -0.00026 -1.18151 D50 0.91741 0.00000 0.00000 -0.00022 -0.00022 0.91718 D51 3.00515 0.00000 0.00000 -0.00026 -0.00026 3.00489 D52 -3.09415 0.00000 0.00000 -0.00031 -0.00031 -3.09446 D53 1.33193 -0.00001 0.00000 -0.00050 -0.00050 1.33144 D54 -0.74115 0.00000 0.00000 -0.00025 -0.00025 -0.74140 D55 0.55552 -0.00003 0.00000 -0.00530 -0.00530 0.55022 D56 -0.90195 0.00003 0.00000 0.00084 0.00084 -0.90111 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006578 0.001800 NO RMS Displacement 0.001353 0.001200 NO Predicted change in Energy=-2.162345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322016 -0.920213 -0.699207 2 1 0 -2.428040 -0.789403 -1.775816 3 1 0 -2.152150 -1.976380 -0.491865 4 1 0 -3.251616 -0.616163 -0.219941 5 6 0 -1.164009 -0.080479 -0.188002 6 6 0 0.155938 -0.499589 -0.882374 7 1 0 0.162874 -0.113137 -1.903846 8 1 0 0.172106 -1.588140 -0.928792 9 6 0 1.393680 -0.019194 -0.161584 10 1 0 0.864239 0.168227 1.019592 11 6 0 2.514100 -1.013791 0.011315 12 1 0 2.920226 -1.305514 -0.961548 13 1 0 3.324881 -0.593524 0.609063 14 1 0 2.151052 -1.905586 0.519214 15 6 0 -1.453549 1.406627 -0.332801 16 1 0 -0.622208 2.014348 0.011685 17 1 0 -1.638568 1.639968 -1.381524 18 1 0 -2.340603 1.664969 0.244768 19 8 0 -1.035116 -0.464883 1.187612 20 8 0 -0.071347 0.312849 1.808310 21 8 0 1.793350 1.219595 -0.645093 22 1 0 2.602096 1.487288 -0.205899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089696 0.000000 3 H 1.089648 1.770186 0.000000 4 H 1.089173 1.768908 1.770016 0.000000 5 C 1.519034 2.149767 2.159443 2.155477 0.000000 6 C 2.520066 2.749395 2.767793 3.473303 1.549215 7 H 2.877013 2.680777 3.290091 3.840223 2.169287 8 H 2.592196 2.848893 2.396622 3.628923 2.146395 9 C 3.860994 4.219539 4.063566 4.683861 2.558560 10 H 3.780370 4.423851 3.997804 4.369436 2.373589 11 C 4.888928 5.260127 4.790997 5.784035 3.799906 12 H 5.262925 5.434460 5.138060 6.254344 4.333596 13 H 5.805665 6.230740 5.755189 6.628580 4.587882 14 H 4.739604 5.242243 4.420954 5.603372 3.849779 15 C 2.510513 2.802583 3.458046 2.708775 1.521935 16 H 3.465020 3.783809 4.303509 3.726530 2.172953 17 H 2.736271 2.584680 3.759418 3.006880 2.147007 18 H 2.752200 3.180306 3.719888 2.499893 2.149012 19 O 2.328847 3.290510 2.520522 2.630012 1.434118 20 O 3.587979 4.428873 3.855011 3.884710 2.309519 21 O 4.638744 4.809859 5.079833 5.385392 3.262683 22 H 5.503298 5.740229 5.889110 6.220181 4.079431 6 7 8 9 10 6 C 0.000000 7 H 1.092153 0.000000 8 H 1.089660 1.768176 0.000000 9 C 1.510736 2.135225 2.131300 0.000000 10 H 2.136620 3.019531 2.712946 1.307904 0.000000 11 C 2.573715 3.163429 2.588168 1.508130 2.266238 12 H 2.880463 3.148440 2.762809 2.150558 3.213085 13 H 3.503628 4.067404 3.646128 2.157148 2.608364 14 H 2.814561 3.610670 2.472594 2.143728 2.491379 15 C 2.554631 2.718583 3.459276 3.188887 2.955460 16 H 2.779341 2.968469 3.807013 2.868645 2.575570 17 H 2.836742 2.567370 3.728831 3.665461 3.767681 18 H 3.491200 3.747746 4.274771 4.116600 3.620994 19 O 2.388443 3.334069 2.682957 2.813897 2.009131 20 O 2.819840 3.743851 3.341370 2.477305 1.232198 21 O 2.386004 2.453383 3.254580 1.388566 2.177108 22 H 3.223195 3.375528 3.985684 1.931767 2.502378 11 12 13 14 15 11 C 0.000000 12 H 1.093848 0.000000 13 H 1.091464 1.771297 0.000000 14 H 1.088606 1.773237 1.762797 0.000000 15 C 4.660373 5.184683 5.265084 4.968887 0.000000 16 H 4.359593 4.951515 4.768372 4.828503 1.085875 17 H 5.121239 5.443790 5.795408 5.526751 1.090184 18 H 5.549630 6.160786 6.109927 5.744488 1.089583 19 O 3.779141 4.579332 4.400096 3.560063 2.447303 20 O 3.416680 4.386424 3.714037 3.394448 2.773299 21 O 2.436875 2.783193 2.684380 3.354149 3.267241 22 H 2.512035 2.910662 2.348694 3.498689 4.058432 16 17 18 19 20 16 H 0.000000 17 H 1.764704 0.000000 18 H 1.768975 1.771526 0.000000 19 O 2.774866 3.375650 2.670116 0.000000 20 O 2.535036 3.793740 3.069595 1.385273 0.000000 21 O 2.626388 3.535125 4.252032 3.767823 3.212237 22 H 3.274335 4.403253 4.966381 4.356851 3.547343 21 22 21 O 0.000000 22 H 0.958447 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324736 -0.793202 -0.829144 2 1 0 -2.428712 -0.501173 -1.873819 3 1 0 -2.159385 -1.869252 -0.783232 4 1 0 -3.253792 -0.560996 -0.310265 5 6 0 -1.164108 -0.044942 -0.196281 6 6 0 0.155136 -0.360096 -0.944840 7 1 0 0.165063 0.175871 -1.896384 8 1 0 0.167020 -1.429272 -1.154792 9 6 0 1.393765 0.001011 -0.158886 10 1 0 0.863405 0.010460 1.036622 11 6 0 2.509956 -1.012940 -0.136985 12 1 0 2.916291 -1.156382 -1.142380 13 1 0 3.321563 -0.690950 0.517928 14 1 0 2.142629 -1.969581 0.230400 15 6 0 -1.447499 1.448192 -0.115504 16 1 0 -0.614224 1.993580 0.317312 17 1 0 -1.630098 1.837705 -1.117221 18 1 0 -2.334330 1.620219 0.493698 19 8 0 -1.038701 -0.632829 1.105777 20 8 0 -0.072712 0.038443 1.837380 21 8 0 1.799067 1.296850 -0.449828 22 1 0 2.608252 1.491917 0.025342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3623305 1.1509646 1.1267249 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.0664786679 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.0517772238 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.90D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006187 -0.000031 0.000113 Ang= -0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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(UwB97XD) = -462.014677454 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000364 0.000000729 0.000000366 2 1 -0.000000500 0.000000399 0.000000746 3 1 -0.000000284 0.000000481 0.000000426 4 1 0.000000025 0.000000550 0.000000791 5 6 -0.000001040 0.000000105 0.000000997 6 6 -0.000000142 -0.000000962 -0.000000872 7 1 -0.000000343 -0.000000091 0.000000245 8 1 -0.000000543 0.000000104 0.000000447 9 6 -0.000002447 0.000002289 0.000003075 10 1 0.000001057 -0.000003174 -0.000001852 11 6 0.000000420 -0.000000674 -0.000000204 12 1 -0.000000652 -0.000000474 -0.000000507 13 1 -0.000000026 -0.000000520 -0.000000825 14 1 -0.000000111 -0.000000069 -0.000000383 15 6 -0.000000129 0.000000558 -0.000000669 16 1 0.000003045 -0.000000629 0.000000450 17 1 0.000000451 0.000000278 0.000000327 18 1 0.000000251 0.000000220 0.000000069 19 8 -0.000005591 -0.000004934 -0.000003707 20 8 0.000008361 0.000006503 0.000001899 21 8 -0.000002263 -0.000000498 -0.000000472 22 1 0.000000827 -0.000000193 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008361 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007811 RMS 0.000001186 Search for a saddle point. Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07032 0.00097 0.00150 0.00227 0.00249 Eigenvalues --- 0.00390 0.00488 0.01660 0.02341 0.03113 Eigenvalues --- 0.03521 0.03574 0.03985 0.04293 0.04358 Eigenvalues --- 0.04388 0.04426 0.04487 0.04597 0.05350 Eigenvalues --- 0.06015 0.06784 0.07463 0.08912 0.09278 Eigenvalues --- 0.11352 0.11954 0.12052 0.12333 0.12547 Eigenvalues --- 0.13203 0.14126 0.14302 0.14816 0.15087 Eigenvalues --- 0.15428 0.16021 0.17513 0.18105 0.21253 Eigenvalues --- 0.22545 0.24270 0.25162 0.27561 0.28161 Eigenvalues --- 0.28961 0.31521 0.31893 0.32395 0.32689 Eigenvalues --- 0.32942 0.33034 0.33116 0.33216 0.33367 Eigenvalues --- 0.33641 0.33745 0.34403 0.37755 0.49971 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 -0.71314 0.64785 0.12815 0.07413 -0.06992 D32 D45 D54 R13 D43 1 -0.06042 0.05687 0.05345 -0.05314 0.05144 RFO step: Lambda0=1.344827028D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016602 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00000 0.00000 0.00000 0.00000 2.05923 R2 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R3 2.05824 0.00000 0.00000 0.00000 0.00000 2.05824 R4 2.87056 0.00000 0.00000 0.00000 0.00000 2.87056 R5 2.92759 0.00000 0.00000 -0.00001 -0.00001 2.92759 R6 2.87604 0.00000 0.00000 0.00000 0.00000 2.87604 R7 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R8 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R9 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R10 2.85488 0.00000 0.00000 -0.00001 -0.00001 2.85487 R11 2.47158 0.00000 0.00000 -0.00001 -0.00001 2.47157 R12 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R13 2.62401 0.00000 0.00000 0.00000 0.00000 2.62401 R14 2.32852 0.00000 0.00000 -0.00002 -0.00002 2.32850 R15 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R16 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R17 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R18 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R19 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R20 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R21 2.61779 0.00001 0.00000 0.00004 0.00004 2.61783 R22 1.81120 0.00000 0.00000 0.00000 0.00000 1.81120 A1 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A2 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A3 1.91804 0.00000 0.00000 0.00000 0.00000 1.91803 A4 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A5 1.93151 0.00000 0.00000 0.00001 0.00001 1.93152 A6 1.92649 0.00000 0.00000 0.00000 0.00000 1.92648 A7 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A8 1.94240 0.00000 0.00000 0.00001 0.00001 1.94241 A9 1.81640 0.00000 0.00000 0.00000 0.00000 1.81640 A10 1.96469 0.00000 0.00000 -0.00001 -0.00001 1.96468 A11 1.85546 0.00000 0.00000 -0.00001 -0.00001 1.85546 A12 1.95009 0.00000 0.00000 0.00001 0.00001 1.95010 A13 1.90592 0.00000 0.00000 0.00000 0.00000 1.90593 A14 1.87758 0.00000 0.00000 0.00001 0.00001 1.87758 A15 1.98033 0.00000 0.00000 -0.00002 -0.00002 1.98031 A16 1.88972 0.00000 0.00000 0.00001 0.00001 1.88973 A17 1.90553 0.00000 0.00000 0.00000 0.00000 1.90553 A18 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A19 1.71610 0.00000 0.00000 -0.00002 -0.00002 1.71609 A20 2.04167 0.00000 0.00000 0.00001 0.00001 2.04168 A21 1.93197 0.00000 0.00000 -0.00001 -0.00001 1.93196 A22 1.86680 0.00000 0.00000 0.00003 0.00003 1.86683 A23 1.87878 0.00000 0.00000 -0.00002 -0.00002 1.87876 A24 1.99812 0.00000 0.00000 0.00000 0.00000 1.99812 A25 2.69575 0.00000 0.00000 -0.00002 -0.00002 2.69573 A26 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A27 1.93984 0.00000 0.00000 0.00000 0.00000 1.93983 A28 1.92409 0.00000 0.00000 0.00001 0.00001 1.92409 A29 1.89017 0.00000 0.00000 0.00000 0.00000 1.89017 A30 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A31 1.88352 0.00000 0.00000 0.00000 0.00000 1.88353 A32 1.95090 0.00000 0.00000 -0.00003 -0.00003 1.95088 A33 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A34 1.91360 0.00000 0.00000 0.00001 0.00001 1.91361 A35 1.89159 0.00000 0.00000 -0.00001 -0.00001 1.89159 A36 1.89909 0.00000 0.00000 0.00002 0.00002 1.89911 A37 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A38 1.91966 0.00000 0.00000 0.00001 0.00001 1.91967 A39 1.74726 0.00000 0.00000 0.00000 0.00000 1.74727 A40 1.90973 0.00000 0.00000 0.00000 0.00000 1.90974 D1 -1.03973 0.00000 0.00000 -0.00012 -0.00012 -1.03985 D2 1.15564 0.00000 0.00000 -0.00013 -0.00013 1.15552 D3 -3.02461 0.00000 0.00000 -0.00012 -0.00012 -3.02473 D4 1.05431 0.00000 0.00000 -0.00012 -0.00012 1.05419 D5 -3.03350 0.00000 0.00000 -0.00012 -0.00012 -3.03363 D6 -0.93058 0.00000 0.00000 -0.00011 -0.00011 -0.93069 D7 -3.12885 0.00000 0.00000 -0.00012 -0.00012 -3.12897 D8 -0.93348 0.00000 0.00000 -0.00012 -0.00012 -0.93360 D9 1.16945 0.00000 0.00000 -0.00011 -0.00011 1.16934 D10 1.30890 0.00000 0.00000 -0.00011 -0.00011 1.30878 D11 -0.73832 0.00000 0.00000 -0.00013 -0.00013 -0.73845 D12 -2.84443 0.00000 0.00000 -0.00012 -0.00012 -2.84455 D13 -0.87386 0.00000 0.00000 -0.00012 -0.00012 -0.87398 D14 -2.92108 0.00000 0.00000 -0.00013 -0.00013 -2.92121 D15 1.25601 0.00000 0.00000 -0.00012 -0.00012 1.25588 D16 -3.01438 0.00000 0.00000 -0.00012 -0.00012 -3.01450 D17 1.22159 0.00000 0.00000 -0.00013 -0.00013 1.22146 D18 -0.88451 0.00000 0.00000 -0.00012 -0.00012 -0.88464 D19 -3.12127 0.00000 0.00000 -0.00017 -0.00017 -3.12144 D20 -1.02551 0.00000 0.00000 -0.00020 -0.00020 -1.02571 D21 1.05448 0.00000 0.00000 -0.00019 -0.00019 1.05430 D22 -0.94671 0.00000 0.00000 -0.00017 -0.00017 -0.94688 D23 1.14904 0.00000 0.00000 -0.00019 -0.00019 1.14885 D24 -3.05415 0.00000 0.00000 -0.00018 -0.00018 -3.05433 D25 1.13968 0.00000 0.00000 -0.00018 -0.00018 1.13951 D26 -3.04774 0.00000 0.00000 -0.00020 -0.00020 -3.04795 D27 -0.96775 0.00000 0.00000 -0.00019 -0.00019 -0.96794 D28 -3.05845 0.00000 0.00000 -0.00005 -0.00005 -3.05850 D29 1.18900 0.00000 0.00000 -0.00005 -0.00005 1.18895 D30 -0.96070 0.00000 0.00000 -0.00004 -0.00004 -0.96074 D31 0.37037 0.00000 0.00000 0.00023 0.00023 0.37060 D32 2.35848 0.00000 0.00000 0.00026 0.00026 2.35874 D33 -1.59323 0.00000 0.00000 0.00027 0.00027 -1.59296 D34 2.50045 0.00000 0.00000 0.00023 0.00023 2.50068 D35 -1.79462 0.00000 0.00000 0.00026 0.00026 -1.79437 D36 0.53685 0.00000 0.00000 0.00026 0.00026 0.53712 D37 -1.72151 0.00000 0.00000 0.00024 0.00024 -1.72127 D38 0.26660 0.00000 0.00000 0.00027 0.00027 0.26687 D39 2.59808 0.00000 0.00000 0.00027 0.00027 2.59835 D40 -0.28046 0.00000 0.00000 -0.00048 -0.00048 -0.28094 D41 -2.40276 0.00000 0.00000 -0.00050 -0.00050 -2.40326 D42 1.72524 0.00000 0.00000 -0.00050 -0.00050 1.72474 D43 1.12016 0.00000 0.00000 0.00001 0.00001 1.12018 D44 -3.06433 0.00000 0.00000 0.00001 0.00001 -3.06432 D45 -0.97662 0.00000 0.00000 0.00001 0.00001 -0.97661 D46 3.02209 0.00000 0.00000 0.00002 0.00002 3.02211 D47 -1.16240 0.00000 0.00000 0.00001 0.00001 -1.16239 D48 0.92531 0.00000 0.00000 0.00002 0.00002 0.92533 D49 -1.18151 0.00000 0.00000 0.00001 0.00001 -1.18150 D50 0.91718 0.00000 0.00000 0.00001 0.00001 0.91719 D51 3.00489 0.00000 0.00000 0.00001 0.00001 3.00490 D52 -3.09446 0.00000 0.00000 -0.00002 -0.00002 -3.09449 D53 1.33144 0.00000 0.00000 0.00001 0.00001 1.33144 D54 -0.74140 0.00000 0.00000 -0.00001 -0.00001 -0.74141 D55 0.55022 0.00000 0.00000 0.00034 0.00034 0.55056 D56 -0.90111 0.00000 0.00000 0.00003 0.00003 -0.90108 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.655117D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.519 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5492 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5219 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4341 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5107 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3079 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5081 -DE/DX = 0.0 ! ! R13 R(9,21) 1.3886 -DE/DX = 0.0 ! ! R14 R(10,20) 1.2322 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0938 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0915 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0886 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0902 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3853 -DE/DX = 0.0 ! ! R22 R(21,22) 0.9584 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6339 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5535 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8954 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6569 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6675 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3797 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4338 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.2913 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.0722 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.5685 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.3101 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.732 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.2013 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5771 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.4644 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2732 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.1786 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0159 -DE/DX = 0.0 ! ! A19 A(6,9,10) 98.3256 -DE/DX = 0.0 ! ! A20 A(6,9,11) 116.9788 -DE/DX = 0.0 ! ! A21 A(6,9,21) 110.6937 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.96 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.6463 -DE/DX = 0.0 ! ! A24 A(11,9,21) 114.4841 -DE/DX = 0.0 ! ! A25 A(9,10,20) 154.455 -DE/DX = 0.0 ! ! A26 A(9,11,12) 110.4721 -DE/DX = 0.0 ! ! A27 A(9,11,13) 111.1444 -DE/DX = 0.0 ! ! A28 A(9,11,14) 110.242 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.2987 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.681 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.918 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.7785 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.4479 -DE/DX = 0.0 ! ! A34 A(5,15,18) 109.641 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.3802 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.8098 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.7239 -DE/DX = 0.0 ! ! A38 A(5,19,20) 109.9886 -DE/DX = 0.0 ! ! A39 A(10,20,19) 100.1108 -DE/DX = 0.0 ! ! A40 A(9,21,22) 109.4197 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.572 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 66.2135 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -173.2976 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.4075 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -173.807 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -53.3181 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.2699 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -53.4844 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 67.0045 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 74.9942 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -42.3028 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -162.9736 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -50.0684 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -167.3653 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 71.9638 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -172.7112 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 69.9919 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -50.679 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -178.8355 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -58.7575 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 60.4174 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -54.2426 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 65.8354 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.9896 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 65.2991 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -174.6229 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -55.4479 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -175.2363 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 68.1247 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -55.0442 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 21.2204 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 135.1308 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -91.2853 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 143.2652 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -102.8244 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 30.7595 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -98.6351 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 15.2753 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 148.8592 -DE/DX = 0.0 ! ! D40 D(6,9,10,20) -16.0692 -DE/DX = 0.0 ! ! D41 D(11,9,10,20) -137.6681 -DE/DX = 0.0 ! ! D42 D(21,9,10,20) 98.8488 -DE/DX = 0.0 ! ! D43 D(6,9,11,12) 64.1806 -DE/DX = 0.0 ! ! D44 D(6,9,11,13) -175.5731 -DE/DX = 0.0 ! ! D45 D(6,9,11,14) -55.9562 -DE/DX = 0.0 ! ! D46 D(10,9,11,12) 173.1531 -DE/DX = 0.0 ! ! D47 D(10,9,11,13) -66.6006 -DE/DX = 0.0 ! ! D48 D(10,9,11,14) 53.0163 -DE/DX = 0.0 ! ! D49 D(21,9,11,12) -67.6957 -DE/DX = 0.0 ! ! D50 D(21,9,11,13) 52.5506 -DE/DX = 0.0 ! ! D51 D(21,9,11,14) 172.1676 -DE/DX = 0.0 ! ! D52 D(6,9,21,22) -177.2995 -DE/DX = 0.0 ! ! D53 D(10,9,21,22) 76.2857 -DE/DX = 0.0 ! ! D54 D(11,9,21,22) -42.4792 -DE/DX = 0.0 ! ! D55 D(9,10,20,19) 31.5253 -DE/DX = 0.0 ! ! D56 D(5,19,20,10) -51.6299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322016 -0.920213 -0.699207 2 1 0 -2.428040 -0.789403 -1.775816 3 1 0 -2.152150 -1.976380 -0.491865 4 1 0 -3.251616 -0.616163 -0.219941 5 6 0 -1.164009 -0.080479 -0.188002 6 6 0 0.155938 -0.499589 -0.882374 7 1 0 0.162874 -0.113137 -1.903846 8 1 0 0.172106 -1.588140 -0.928792 9 6 0 1.393680 -0.019194 -0.161584 10 1 0 0.864239 0.168227 1.019592 11 6 0 2.514100 -1.013791 0.011315 12 1 0 2.920226 -1.305514 -0.961548 13 1 0 3.324881 -0.593524 0.609063 14 1 0 2.151052 -1.905586 0.519214 15 6 0 -1.453549 1.406627 -0.332801 16 1 0 -0.622208 2.014348 0.011685 17 1 0 -1.638568 1.639968 -1.381524 18 1 0 -2.340603 1.664969 0.244768 19 8 0 -1.035116 -0.464883 1.187612 20 8 0 -0.071347 0.312849 1.808310 21 8 0 1.793350 1.219595 -0.645093 22 1 0 2.602096 1.487288 -0.205899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089696 0.000000 3 H 1.089648 1.770186 0.000000 4 H 1.089173 1.768908 1.770016 0.000000 5 C 1.519034 2.149767 2.159443 2.155477 0.000000 6 C 2.520066 2.749395 2.767793 3.473303 1.549215 7 H 2.877013 2.680777 3.290091 3.840223 2.169287 8 H 2.592196 2.848893 2.396622 3.628923 2.146395 9 C 3.860994 4.219539 4.063566 4.683861 2.558560 10 H 3.780370 4.423851 3.997804 4.369436 2.373589 11 C 4.888928 5.260127 4.790997 5.784035 3.799906 12 H 5.262925 5.434460 5.138060 6.254344 4.333596 13 H 5.805665 6.230740 5.755189 6.628580 4.587882 14 H 4.739604 5.242243 4.420954 5.603372 3.849779 15 C 2.510513 2.802583 3.458046 2.708775 1.521935 16 H 3.465020 3.783809 4.303509 3.726530 2.172953 17 H 2.736271 2.584680 3.759418 3.006880 2.147007 18 H 2.752200 3.180306 3.719888 2.499893 2.149012 19 O 2.328847 3.290510 2.520522 2.630012 1.434118 20 O 3.587979 4.428873 3.855011 3.884710 2.309519 21 O 4.638744 4.809859 5.079833 5.385392 3.262683 22 H 5.503298 5.740229 5.889110 6.220181 4.079431 6 7 8 9 10 6 C 0.000000 7 H 1.092153 0.000000 8 H 1.089660 1.768176 0.000000 9 C 1.510736 2.135225 2.131300 0.000000 10 H 2.136620 3.019531 2.712946 1.307904 0.000000 11 C 2.573715 3.163429 2.588168 1.508130 2.266238 12 H 2.880463 3.148440 2.762809 2.150558 3.213085 13 H 3.503628 4.067404 3.646128 2.157148 2.608364 14 H 2.814561 3.610670 2.472594 2.143728 2.491379 15 C 2.554631 2.718583 3.459276 3.188887 2.955460 16 H 2.779341 2.968469 3.807013 2.868645 2.575570 17 H 2.836742 2.567370 3.728831 3.665461 3.767681 18 H 3.491200 3.747746 4.274771 4.116600 3.620994 19 O 2.388443 3.334069 2.682957 2.813897 2.009131 20 O 2.819840 3.743851 3.341370 2.477305 1.232198 21 O 2.386004 2.453383 3.254580 1.388566 2.177108 22 H 3.223195 3.375528 3.985684 1.931767 2.502378 11 12 13 14 15 11 C 0.000000 12 H 1.093848 0.000000 13 H 1.091464 1.771297 0.000000 14 H 1.088606 1.773237 1.762797 0.000000 15 C 4.660373 5.184683 5.265084 4.968887 0.000000 16 H 4.359593 4.951515 4.768372 4.828503 1.085875 17 H 5.121239 5.443790 5.795408 5.526751 1.090184 18 H 5.549630 6.160786 6.109927 5.744488 1.089583 19 O 3.779141 4.579332 4.400096 3.560063 2.447303 20 O 3.416680 4.386424 3.714037 3.394448 2.773299 21 O 2.436875 2.783193 2.684380 3.354149 3.267241 22 H 2.512035 2.910662 2.348694 3.498689 4.058432 16 17 18 19 20 16 H 0.000000 17 H 1.764704 0.000000 18 H 1.768975 1.771526 0.000000 19 O 2.774866 3.375650 2.670116 0.000000 20 O 2.535036 3.793740 3.069595 1.385273 0.000000 21 O 2.626388 3.535125 4.252032 3.767823 3.212237 22 H 3.274335 4.403253 4.966381 4.356851 3.547343 21 22 21 O 0.000000 22 H 0.958447 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324736 -0.793202 -0.829144 2 1 0 -2.428712 -0.501173 -1.873819 3 1 0 -2.159385 -1.869252 -0.783232 4 1 0 -3.253792 -0.560996 -0.310265 5 6 0 -1.164108 -0.044942 -0.196281 6 6 0 0.155136 -0.360096 -0.944840 7 1 0 0.165063 0.175871 -1.896384 8 1 0 0.167020 -1.429272 -1.154792 9 6 0 1.393765 0.001011 -0.158886 10 1 0 0.863405 0.010460 1.036622 11 6 0 2.509956 -1.012940 -0.136985 12 1 0 2.916291 -1.156382 -1.142380 13 1 0 3.321563 -0.690950 0.517928 14 1 0 2.142629 -1.969581 0.230400 15 6 0 -1.447499 1.448192 -0.115504 16 1 0 -0.614224 1.993580 0.317312 17 1 0 -1.630098 1.837705 -1.117221 18 1 0 -2.334330 1.620219 0.493698 19 8 0 -1.038701 -0.632829 1.105777 20 8 0 -0.072712 0.038443 1.837380 21 8 0 1.799067 1.296850 -0.449828 22 1 0 2.608252 1.491917 0.025342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3623305 1.1509646 1.1267249 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) 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) Beta Orbitals: 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30818 -19.29291 -19.28582 -10.36174 -10.35254 Alpha occ. eigenvalues -- -10.29554 -10.29504 -10.27969 -10.26886 -1.23399 Alpha occ. eigenvalues -- -1.16625 -0.98737 -0.90957 -0.85967 -0.80726 Alpha occ. eigenvalues -- -0.79248 -0.71082 -0.68272 -0.62467 -0.58183 Alpha occ. eigenvalues -- -0.57659 -0.56094 -0.53820 -0.52840 -0.51590 Alpha occ. eigenvalues -- -0.50151 -0.48410 -0.48309 -0.46994 -0.46181 Alpha occ. eigenvalues -- -0.45528 -0.44902 -0.42415 -0.40991 -0.39422 Alpha occ. eigenvalues -- -0.33612 -0.28528 Alpha virt. eigenvalues -- 0.02514 0.03246 0.03768 0.04205 0.05023 Alpha virt. eigenvalues -- 0.05334 0.05486 0.06238 0.06544 0.07456 Alpha virt. eigenvalues -- 0.07665 0.08130 0.08448 0.09667 0.10531 Alpha virt. eigenvalues -- 0.11249 0.11574 0.11816 0.12588 0.12699 Alpha virt. eigenvalues -- 0.13374 0.13590 0.13722 0.14183 0.14376 Alpha virt. eigenvalues -- 0.14580 0.15015 0.15523 0.16123 0.16404 Alpha virt. eigenvalues -- 0.17193 0.17481 0.17990 0.18506 0.18822 Alpha virt. eigenvalues -- 0.19885 0.20536 0.20905 0.21537 0.21745 Alpha virt. eigenvalues -- 0.22341 0.22846 0.23334 0.23886 0.24192 Alpha virt. eigenvalues -- 0.24882 0.25331 0.25513 0.26100 0.26339 Alpha virt. eigenvalues -- 0.27014 0.27353 0.27760 0.28259 0.29030 Alpha virt. eigenvalues -- 0.29362 0.29909 0.29939 0.31247 0.31932 Alpha virt. eigenvalues -- 0.32329 0.32625 0.32918 0.33371 0.33746 Alpha virt. eigenvalues -- 0.34454 0.35150 0.35403 0.36095 0.36397 Alpha virt. eigenvalues -- 0.37142 0.37335 0.37648 0.37945 0.38583 Alpha virt. eigenvalues -- 0.38888 0.39286 0.39564 0.39852 0.40233 Alpha virt. eigenvalues -- 0.40689 0.41219 0.41357 0.41834 0.42389 Alpha virt. eigenvalues -- 0.42727 0.42806 0.43570 0.44005 0.44135 Alpha virt. eigenvalues -- 0.44800 0.44937 0.45444 0.45984 0.46199 Alpha virt. eigenvalues -- 0.46799 0.47379 0.47642 0.48271 0.48703 Alpha virt. eigenvalues -- 0.49317 0.50121 0.50335 0.51445 0.51515 Alpha virt. eigenvalues -- 0.51967 0.52208 0.52483 0.53010 0.53383 Alpha virt. eigenvalues -- 0.53937 0.54978 0.55472 0.55867 0.56506 Alpha virt. eigenvalues -- 0.56690 0.57406 0.57999 0.58312 0.59389 Alpha virt. eigenvalues -- 0.59681 0.60383 0.61155 0.61458 0.61818 Alpha virt. eigenvalues -- 0.63091 0.63260 0.63724 0.63805 0.65214 Alpha virt. eigenvalues -- 0.65430 0.66119 0.67006 0.67539 0.68039 Alpha virt. eigenvalues -- 0.68306 0.69411 0.70423 0.71414 0.71623 Alpha virt. eigenvalues -- 0.72439 0.73604 0.73944 0.74254 0.75144 Alpha virt. eigenvalues -- 0.75944 0.76230 0.77564 0.77952 0.78943 Alpha virt. eigenvalues -- 0.79570 0.79820 0.80416 0.80860 0.81585 Alpha virt. eigenvalues -- 0.82811 0.83229 0.83769 0.84122 0.84654 Alpha virt. eigenvalues -- 0.85221 0.85904 0.86461 0.86889 0.87211 Alpha virt. eigenvalues -- 0.88114 0.88744 0.88887 0.89688 0.90012 Alpha virt. eigenvalues -- 0.90981 0.91483 0.91804 0.92362 0.92919 Alpha virt. eigenvalues -- 0.93752 0.94011 0.94675 0.95117 0.96295 Alpha virt. eigenvalues -- 0.96984 0.97257 0.98046 0.98499 0.98850 Alpha virt. eigenvalues -- 0.99392 1.00011 1.00451 1.00955 1.01669 Alpha virt. eigenvalues -- 1.02315 1.02583 1.03523 1.04641 1.05657 Alpha virt. eigenvalues -- 1.06144 1.06223 1.06955 1.07554 1.08462 Alpha virt. eigenvalues -- 1.08836 1.09827 1.10564 1.11100 1.11552 Alpha virt. eigenvalues -- 1.12544 1.13064 1.13340 1.13787 1.14198 Alpha virt. eigenvalues -- 1.15235 1.15755 1.16480 1.17452 1.17863 Alpha virt. eigenvalues -- 1.18606 1.19658 1.20219 1.20788 1.21619 Alpha virt. eigenvalues -- 1.22186 1.22353 1.23336 1.23852 1.24423 Alpha virt. eigenvalues -- 1.25373 1.25457 1.27058 1.27350 1.28847 Alpha virt. eigenvalues -- 1.30193 1.30336 1.30941 1.31758 1.32604 Alpha virt. eigenvalues -- 1.33177 1.34609 1.35018 1.35792 1.36354 Alpha virt. eigenvalues -- 1.36938 1.38483 1.39225 1.39580 1.40207 Alpha virt. eigenvalues -- 1.41031 1.41355 1.42765 1.43030 1.43872 Alpha virt. eigenvalues -- 1.44087 1.45121 1.46290 1.46451 1.47898 Alpha virt. eigenvalues -- 1.48118 1.49565 1.49792 1.50358 1.50942 Alpha virt. eigenvalues -- 1.52195 1.52798 1.53063 1.53516 1.53963 Alpha virt. eigenvalues -- 1.55245 1.56385 1.56972 1.57185 1.57839 Alpha virt. eigenvalues -- 1.58315 1.58703 1.59461 1.59578 1.60104 Alpha virt. eigenvalues -- 1.61432 1.62024 1.62630 1.62977 1.64124 Alpha virt. eigenvalues -- 1.64431 1.65443 1.65742 1.65848 1.66268 Alpha virt. eigenvalues -- 1.67548 1.68011 1.68341 1.69886 1.70209 Alpha virt. eigenvalues -- 1.71121 1.71902 1.72139 1.72431 1.74292 Alpha virt. eigenvalues -- 1.75285 1.75327 1.75752 1.76695 1.77858 Alpha virt. eigenvalues -- 1.79057 1.79446 1.79504 1.80455 1.80970 Alpha virt. eigenvalues -- 1.81457 1.82124 1.83038 1.83902 1.84540 Alpha virt. eigenvalues -- 1.85266 1.86307 1.86929 1.89209 1.89903 Alpha virt. eigenvalues -- 1.90540 1.90873 1.92032 1.92960 1.93908 Alpha virt. eigenvalues -- 1.94556 1.95049 1.96084 1.96725 1.97294 Alpha virt. eigenvalues -- 1.98059 1.99688 2.01285 2.02247 2.02654 Alpha virt. eigenvalues -- 2.03730 2.04149 2.05730 2.06994 2.07567 Alpha virt. eigenvalues -- 2.09159 2.09588 2.10171 2.11261 2.12451 Alpha virt. eigenvalues -- 2.12718 2.13745 2.14175 2.15396 2.16708 Alpha virt. eigenvalues -- 2.17147 2.18197 2.18974 2.19718 2.20753 Alpha virt. eigenvalues -- 2.22659 2.23104 2.23825 2.25686 2.26586 Alpha virt. eigenvalues -- 2.27456 2.28425 2.31235 2.31663 2.33816 Alpha virt. eigenvalues -- 2.34577 2.36013 2.36786 2.37935 2.38378 Alpha virt. eigenvalues -- 2.41129 2.42123 2.43697 2.44452 2.45366 Alpha virt. eigenvalues -- 2.46270 2.47595 2.50156 2.50779 2.52020 Alpha virt. eigenvalues -- 2.55084 2.58111 2.58909 2.59477 2.60340 Alpha virt. eigenvalues -- 2.64300 2.65364 2.66957 2.67674 2.69480 Alpha virt. eigenvalues -- 2.72635 2.72982 2.75197 2.76511 2.77223 Alpha virt. eigenvalues -- 2.79206 2.80752 2.83907 2.85935 2.87223 Alpha virt. eigenvalues -- 2.89416 2.91024 2.92715 2.94075 2.96550 Alpha virt. eigenvalues -- 2.97196 2.98550 3.00795 3.02029 3.04434 Alpha virt. eigenvalues -- 3.05183 3.06165 3.10674 3.13874 3.14260 Alpha virt. eigenvalues -- 3.15054 3.17780 3.21761 3.21945 3.24433 Alpha virt. eigenvalues -- 3.26070 3.26460 3.29204 3.30811 3.31733 Alpha virt. eigenvalues -- 3.33946 3.34908 3.35025 3.37842 3.37898 Alpha virt. eigenvalues -- 3.39246 3.42313 3.43401 3.43476 3.44583 Alpha virt. eigenvalues -- 3.45966 3.46776 3.46958 3.48983 3.49916 Alpha virt. eigenvalues -- 3.51120 3.52574 3.53311 3.54363 3.55975 Alpha virt. eigenvalues -- 3.57487 3.57522 3.58137 3.58785 3.59359 Alpha virt. eigenvalues -- 3.61479 3.62174 3.63294 3.64718 3.65167 Alpha virt. eigenvalues -- 3.66821 3.67771 3.68477 3.68716 3.69883 Alpha virt. eigenvalues -- 3.70443 3.72020 3.72520 3.73183 3.74294 Alpha virt. eigenvalues -- 3.74387 3.76029 3.77211 3.79312 3.81321 Alpha virt. eigenvalues -- 3.83597 3.84751 3.85194 3.86560 3.88784 Alpha virt. eigenvalues -- 3.89287 3.90105 3.90777 3.91690 3.93652 Alpha virt. eigenvalues -- 3.93903 3.95332 3.95682 3.96485 3.97133 Alpha virt. eigenvalues -- 3.98991 3.99730 4.00501 4.02098 4.03420 Alpha virt. eigenvalues -- 4.04093 4.04551 4.06706 4.07372 4.08031 Alpha virt. eigenvalues -- 4.09942 4.10968 4.13572 4.14096 4.16226 Alpha virt. eigenvalues -- 4.16841 4.17493 4.18226 4.19980 4.21592 Alpha virt. eigenvalues -- 4.24102 4.24204 4.25331 4.26150 4.27096 Alpha virt. eigenvalues -- 4.29130 4.29604 4.30488 4.31991 4.34499 Alpha virt. eigenvalues -- 4.35728 4.37315 4.38254 4.39018 4.42408 Alpha virt. eigenvalues -- 4.43311 4.45411 4.46714 4.48137 4.50477 Alpha virt. eigenvalues -- 4.51447 4.53436 4.53800 4.54297 4.55204 Alpha virt. eigenvalues -- 4.56853 4.57853 4.58796 4.59716 4.61891 Alpha virt. eigenvalues -- 4.62943 4.63694 4.64478 4.65198 4.66217 Alpha virt. eigenvalues -- 4.68681 4.69529 4.70324 4.72737 4.73725 Alpha virt. eigenvalues -- 4.75373 4.76484 4.78432 4.79661 4.81846 Alpha virt. eigenvalues -- 4.82630 4.84173 4.85791 4.87196 4.88627 Alpha virt. eigenvalues -- 4.90611 4.92083 4.93315 4.94509 4.95375 Alpha virt. eigenvalues -- 4.96663 4.98737 5.00505 5.03442 5.03884 Alpha virt. eigenvalues -- 5.04373 5.07000 5.08775 5.09415 5.09811 Alpha virt. eigenvalues -- 5.11792 5.12534 5.13325 5.14408 5.17228 Alpha virt. eigenvalues -- 5.19001 5.19613 5.20785 5.21062 5.23877 Alpha virt. eigenvalues -- 5.25630 5.27216 5.28800 5.30731 5.31440 Alpha virt. eigenvalues -- 5.33044 5.35480 5.36036 5.37448 5.37863 Alpha virt. eigenvalues -- 5.40224 5.41556 5.42708 5.44748 5.46004 Alpha virt. eigenvalues -- 5.49452 5.50544 5.51903 5.53190 5.54749 Alpha virt. eigenvalues -- 5.55971 5.58700 5.62084 5.63439 5.64206 Alpha virt. eigenvalues -- 5.68417 5.71427 5.75831 5.80053 5.80293 Alpha virt. eigenvalues -- 5.82033 5.85854 5.86561 5.87544 5.91190 Alpha virt. eigenvalues -- 5.94144 5.94777 5.96546 5.98385 6.00580 Alpha virt. eigenvalues -- 6.02690 6.06500 6.08785 6.10568 6.12919 Alpha virt. eigenvalues -- 6.15853 6.26948 6.34918 6.37782 6.40077 Alpha virt. eigenvalues -- 6.45862 6.50392 6.52606 6.57633 6.58332 Alpha virt. eigenvalues -- 6.59557 6.61015 6.63328 6.64742 6.65771 Alpha virt. eigenvalues -- 6.69359 6.72111 6.75820 6.76797 6.78181 Alpha virt. eigenvalues -- 6.81380 6.85945 6.94230 7.01274 7.02479 Alpha virt. eigenvalues -- 7.06136 7.08362 7.10039 7.13819 7.15064 Alpha virt. eigenvalues -- 7.19329 7.20001 7.20556 7.30732 7.32841 Alpha virt. eigenvalues -- 7.42984 7.46315 7.49787 7.58159 7.61458 Alpha virt. eigenvalues -- 7.68385 7.84719 7.92722 8.04219 8.09407 Alpha virt. eigenvalues -- 8.35626 8.51053 14.48340 15.87125 16.44605 Alpha virt. eigenvalues -- 17.46230 17.67214 18.11863 18.44208 19.14343 Alpha virt. eigenvalues -- 19.74248 Beta occ. eigenvalues -- -19.30605 -19.28368 -19.28156 -10.35511 -10.35221 Beta occ. eigenvalues -- -10.29539 -10.29500 -10.27972 -10.26883 -1.22031 Beta occ. eigenvalues -- -1.15956 -0.97122 -0.89987 -0.85300 -0.80530 Beta occ. eigenvalues -- -0.79209 -0.70225 -0.66951 -0.61536 -0.57140 Beta occ. eigenvalues -- -0.57049 -0.55703 -0.53501 -0.52119 -0.50511 Beta occ. eigenvalues -- -0.49267 -0.47997 -0.47186 -0.46314 -0.45831 Beta occ. eigenvalues -- -0.45072 -0.43849 -0.41915 -0.40236 -0.37005 Beta occ. eigenvalues -- -0.31751 Beta virt. eigenvalues -- -0.02987 0.02773 0.03369 0.03916 0.04507 Beta virt. eigenvalues -- 0.05131 0.05421 0.05712 0.06404 0.06858 Beta virt. eigenvalues -- 0.07519 0.07770 0.08294 0.08622 0.09810 Beta virt. eigenvalues -- 0.10697 0.11397 0.11700 0.12013 0.12791 Beta virt. eigenvalues -- 0.12815 0.13454 0.13728 0.13871 0.14367 Beta virt. eigenvalues -- 0.14558 0.14745 0.15246 0.15836 0.16212 Beta virt. eigenvalues -- 0.16613 0.17342 0.17707 0.18196 0.18666 Beta virt. eigenvalues -- 0.18996 0.20027 0.20740 0.21174 0.21673 Beta virt. eigenvalues -- 0.21927 0.22570 0.23135 0.23637 0.24054 Beta virt. eigenvalues -- 0.24348 0.25102 0.25481 0.25950 0.26281 Beta virt. eigenvalues -- 0.26516 0.27122 0.27575 0.27939 0.28356 Beta virt. eigenvalues -- 0.29253 0.29493 0.30046 0.30237 0.31360 Beta virt. eigenvalues -- 0.32073 0.32444 0.32784 0.33159 0.33534 Beta virt. eigenvalues -- 0.33937 0.34610 0.35248 0.35590 0.36283 Beta virt. eigenvalues -- 0.36557 0.37391 0.37516 0.37791 0.38121 Beta virt. eigenvalues -- 0.38723 0.39081 0.39387 0.39692 0.39996 Beta virt. eigenvalues -- 0.40369 0.40808 0.41392 0.41671 0.42207 Beta virt. eigenvalues -- 0.42568 0.42773 0.43011 0.43681 0.44100 Beta virt. eigenvalues -- 0.44353 0.44950 0.45106 0.45556 0.46098 Beta virt. eigenvalues -- 0.46430 0.46891 0.47612 0.47752 0.48391 Beta virt. eigenvalues -- 0.48834 0.49537 0.50224 0.50424 0.51569 Beta virt. eigenvalues -- 0.51777 0.52076 0.52419 0.52605 0.53143 Beta virt. eigenvalues -- 0.53454 0.54095 0.55076 0.55765 0.55996 Beta virt. eigenvalues -- 0.56630 0.56893 0.57677 0.58144 0.58396 Beta virt. eigenvalues -- 0.59553 0.59789 0.60471 0.61269 0.61525 Beta virt. eigenvalues -- 0.61980 0.63251 0.63298 0.63837 0.63915 Beta virt. eigenvalues -- 0.65343 0.65654 0.66209 0.67163 0.67668 Beta virt. eigenvalues -- 0.68167 0.68371 0.69479 0.70542 0.71525 Beta virt. eigenvalues -- 0.71743 0.72553 0.73721 0.74129 0.74327 Beta virt. eigenvalues -- 0.75208 0.76020 0.76336 0.77602 0.78109 Beta virt. eigenvalues -- 0.79102 0.79593 0.79938 0.80503 0.80960 Beta virt. eigenvalues -- 0.81655 0.82877 0.83321 0.83848 0.84204 Beta virt. eigenvalues -- 0.84804 0.85281 0.85980 0.86564 0.86979 Beta virt. eigenvalues -- 0.87274 0.88228 0.88810 0.88971 0.89754 Beta virt. eigenvalues -- 0.90110 0.91059 0.91558 0.91944 0.92471 Beta virt. eigenvalues -- 0.92968 0.93888 0.94081 0.94777 0.95205 Beta virt. eigenvalues -- 0.96424 0.97063 0.97362 0.98133 0.98570 Beta virt. eigenvalues -- 0.98937 0.99468 1.00173 1.00546 1.01049 Beta virt. eigenvalues -- 1.01772 1.02356 1.02722 1.03664 1.04852 Beta virt. eigenvalues -- 1.05723 1.06275 1.06317 1.07009 1.07720 Beta virt. eigenvalues -- 1.08598 1.09004 1.09899 1.10631 1.11217 Beta virt. eigenvalues -- 1.11620 1.12593 1.13139 1.13402 1.13889 Beta virt. eigenvalues -- 1.14329 1.15314 1.15841 1.16576 1.17598 Beta virt. eigenvalues -- 1.17945 1.18776 1.19743 1.20256 1.20827 Beta virt. eigenvalues -- 1.21696 1.22266 1.22431 1.23410 1.23971 Beta virt. eigenvalues -- 1.24577 1.25480 1.25517 1.27136 1.27380 Beta virt. eigenvalues -- 1.28922 1.30254 1.30442 1.31000 1.31840 Beta virt. eigenvalues -- 1.32745 1.33234 1.34713 1.35052 1.35894 Beta virt. eigenvalues -- 1.36404 1.37115 1.38541 1.39326 1.39660 Beta virt. eigenvalues -- 1.40280 1.41140 1.41441 1.42832 1.43115 Beta virt. eigenvalues -- 1.43934 1.44221 1.45196 1.46361 1.46548 Beta virt. eigenvalues -- 1.48044 1.48205 1.49638 1.49965 1.50478 Beta virt. eigenvalues -- 1.51000 1.52238 1.52908 1.53228 1.53613 Beta virt. eigenvalues -- 1.54075 1.55327 1.56475 1.57062 1.57276 Beta virt. eigenvalues -- 1.58005 1.58400 1.58793 1.59654 1.59678 Beta virt. eigenvalues -- 1.60181 1.61541 1.62244 1.62707 1.63063 Beta virt. eigenvalues -- 1.64207 1.64593 1.65569 1.65854 1.65932 Beta virt. eigenvalues -- 1.66349 1.67765 1.68106 1.68480 1.70094 Beta virt. eigenvalues -- 1.70385 1.71226 1.72070 1.72270 1.72596 Beta virt. eigenvalues -- 1.74369 1.75365 1.75502 1.75868 1.76778 Beta virt. eigenvalues -- 1.77910 1.79186 1.79511 1.79667 1.80610 Beta virt. eigenvalues -- 1.81038 1.81532 1.82207 1.83156 1.83989 Beta virt. eigenvalues -- 1.84692 1.85363 1.86700 1.87048 1.89363 Beta virt. eigenvalues -- 1.90051 1.90671 1.90951 1.92183 1.93088 Beta virt. eigenvalues -- 1.94067 1.94673 1.95244 1.96247 1.96891 Beta virt. eigenvalues -- 1.97459 1.98171 1.99813 2.01442 2.02373 Beta virt. eigenvalues -- 2.02820 2.03884 2.04333 2.05862 2.07139 Beta virt. eigenvalues -- 2.07723 2.09267 2.09709 2.10260 2.11345 Beta virt. eigenvalues -- 2.12554 2.12840 2.13967 2.14342 2.15486 Beta virt. eigenvalues -- 2.16945 2.17201 2.18426 2.19201 2.19807 Beta virt. eigenvalues -- 2.20853 2.22818 2.23392 2.24000 2.25829 Beta virt. eigenvalues -- 2.26768 2.27732 2.28567 2.31347 2.31859 Beta virt. eigenvalues -- 2.34038 2.34851 2.36312 2.36972 2.38118 Beta virt. eigenvalues -- 2.38628 2.41448 2.42418 2.43930 2.44589 Beta virt. eigenvalues -- 2.45546 2.46466 2.47790 2.50419 2.51115 Beta virt. eigenvalues -- 2.52405 2.55442 2.58451 2.59136 2.59978 Beta virt. eigenvalues -- 2.60712 2.64570 2.65715 2.67210 2.68071 Beta virt. eigenvalues -- 2.69745 2.72870 2.73261 2.75533 2.76729 Beta virt. eigenvalues -- 2.77478 2.79418 2.81163 2.84184 2.86155 Beta virt. eigenvalues -- 2.87717 2.89779 2.91230 2.92977 2.94340 Beta virt. eigenvalues -- 2.96904 2.97511 2.99004 3.01021 3.02333 Beta virt. eigenvalues -- 3.04868 3.05638 3.06401 3.10907 3.14079 Beta virt. eigenvalues -- 3.14598 3.15614 3.18024 3.22006 3.22281 Beta virt. eigenvalues -- 3.24680 3.26312 3.26715 3.29488 3.31009 Beta virt. eigenvalues -- 3.31947 3.34195 3.35221 3.35402 3.38036 Beta virt. eigenvalues -- 3.38160 3.39437 3.42623 3.43628 3.43740 Beta virt. eigenvalues -- 3.44703 3.46168 3.47008 3.47303 3.49346 Beta virt. eigenvalues -- 3.50110 3.51349 3.52791 3.53394 3.54631 Beta virt. eigenvalues -- 3.56193 3.57613 3.57838 3.58240 3.58929 Beta virt. eigenvalues -- 3.59643 3.61702 3.62319 3.63639 3.64852 Beta virt. eigenvalues -- 3.65617 3.67052 3.67905 3.68677 3.69034 Beta virt. eigenvalues -- 3.70075 3.70614 3.72284 3.72723 3.73352 Beta virt. eigenvalues -- 3.74513 3.74692 3.76254 3.77449 3.79439 Beta virt. eigenvalues -- 3.81523 3.83782 3.84991 3.85312 3.86747 Beta virt. eigenvalues -- 3.89039 3.89678 3.90280 3.91014 3.91889 Beta virt. eigenvalues -- 3.93852 3.94126 3.95623 3.95935 3.96703 Beta virt. eigenvalues -- 3.97313 3.99107 3.99866 4.00817 4.02415 Beta virt. eigenvalues -- 4.03786 4.04707 4.04861 4.06888 4.07477 Beta virt. eigenvalues -- 4.08404 4.10128 4.11238 4.13769 4.14648 Beta virt. eigenvalues -- 4.16484 4.17075 4.17687 4.18445 4.20225 Beta virt. eigenvalues -- 4.21861 4.24333 4.24499 4.25543 4.26265 Beta virt. eigenvalues -- 4.27320 4.29338 4.29843 4.30690 4.32386 Beta virt. eigenvalues -- 4.34727 4.36067 4.37519 4.38411 4.39282 Beta virt. eigenvalues -- 4.42651 4.43555 4.45611 4.46879 4.48288 Beta virt. eigenvalues -- 4.50587 4.51693 4.53607 4.53917 4.54520 Beta virt. eigenvalues -- 4.55417 4.57014 4.58075 4.59030 4.59891 Beta virt. eigenvalues -- 4.62215 4.63332 4.63879 4.64701 4.65292 Beta virt. eigenvalues -- 4.66403 4.68846 4.69835 4.70376 4.72915 Beta virt. eigenvalues -- 4.73838 4.75479 4.76716 4.78721 4.79901 Beta virt. eigenvalues -- 4.82018 4.82978 4.84336 4.85959 4.87475 Beta virt. eigenvalues -- 4.88867 4.90739 4.92258 4.93554 4.94624 Beta virt. eigenvalues -- 4.95542 4.96867 4.99050 5.00647 5.03776 Beta virt. eigenvalues -- 5.04043 5.04485 5.07323 5.08935 5.09546 Beta virt. eigenvalues -- 5.10036 5.11970 5.12760 5.13562 5.14591 Beta virt. eigenvalues -- 5.17354 5.19213 5.19771 5.20983 5.21202 Beta virt. eigenvalues -- 5.24038 5.25841 5.27392 5.28902 5.30850 Beta virt. eigenvalues -- 5.31690 5.33309 5.35621 5.36149 5.37657 Beta virt. eigenvalues -- 5.38017 5.40444 5.41734 5.42990 5.44892 Beta virt. eigenvalues -- 5.46199 5.49752 5.50708 5.52030 5.53354 Beta virt. eigenvalues -- 5.54826 5.56141 5.58807 5.62272 5.63629 Beta virt. eigenvalues -- 5.64493 5.68737 5.71704 5.76328 5.80378 Beta virt. eigenvalues -- 5.80875 5.82597 5.86077 5.87041 5.87663 Beta virt. eigenvalues -- 5.91394 5.94232 5.94999 5.96708 5.98497 Beta virt. eigenvalues -- 6.00777 6.02938 6.06588 6.08883 6.10870 Beta virt. eigenvalues -- 6.13027 6.16258 6.27705 6.35416 6.38966 Beta virt. eigenvalues -- 6.40512 6.46250 6.51315 6.52930 6.57874 Beta virt. eigenvalues -- 6.58500 6.59953 6.61189 6.63657 6.65605 Beta virt. eigenvalues -- 6.66328 6.70339 6.73227 6.76255 6.77281 Beta virt. eigenvalues -- 6.78681 6.81953 6.86550 6.96172 7.01863 Beta virt. eigenvalues -- 7.03132 7.07073 7.09697 7.10703 7.14588 Beta virt. eigenvalues -- 7.16428 7.20244 7.20572 7.21835 7.32596 Beta virt. eigenvalues -- 7.34184 7.44760 7.47702 7.50592 7.59503 Beta virt. eigenvalues -- 7.63296 7.69096 7.85646 7.93313 8.05733 Beta virt. eigenvalues -- 8.11462 8.35866 8.51575 14.49750 15.87435 Beta virt. eigenvalues -- 16.44944 17.46660 17.67275 18.11886 18.44273 Beta virt. eigenvalues -- 19.14887 19.74290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.204985 0.448218 0.497531 0.430826 -0.933870 0.045123 2 H 0.448218 0.380948 -0.005127 -0.007941 -0.061221 0.008163 3 H 0.497531 -0.005127 0.394581 0.008094 -0.107784 -0.036917 4 H 0.430826 -0.007941 0.008094 0.378029 -0.051402 0.000766 5 C -0.933870 -0.061221 -0.107784 -0.051402 6.617550 -0.630082 6 C 0.045123 0.008163 -0.036917 0.000766 -0.630082 7.104001 7 H 0.025186 -0.011775 0.011960 0.002344 0.111208 -0.036823 8 H -0.106439 -0.001335 -0.029845 -0.004218 -0.119639 0.600824 9 C -0.079063 -0.002728 0.003051 0.003012 0.246595 -0.339480 10 H 0.000618 0.000402 0.001261 -0.001513 0.056927 -0.104071 11 C -0.005896 0.002037 -0.003457 -0.000833 -0.043359 -0.043702 12 H 0.000103 0.000027 -0.000268 0.000017 -0.004574 -0.009345 13 H 0.001004 0.000110 -0.000286 0.000000 -0.010368 0.003496 14 H 0.000299 -0.000001 -0.000010 0.000271 -0.000253 -0.013417 15 C -0.113062 -0.015980 0.002059 -0.026174 -0.524766 0.017584 16 H 0.033428 -0.000689 0.003452 0.001205 -0.161251 -0.006315 17 H -0.026040 0.000710 -0.002215 -0.005751 0.077872 0.001849 18 H -0.038883 -0.001950 -0.004019 -0.007039 -0.056736 0.019859 19 O 0.057095 -0.001724 0.016892 0.007769 -0.622427 0.174301 20 O 0.004739 0.001360 -0.002970 0.000116 -0.050609 0.135880 21 O 0.002623 -0.000204 0.000457 -0.000397 -0.033413 0.074861 22 H -0.000470 0.000090 -0.000031 0.000057 0.009623 -0.025491 7 8 9 10 11 12 1 C 0.025186 -0.106439 -0.079063 0.000618 -0.005896 0.000103 2 H -0.011775 -0.001335 -0.002728 0.000402 0.002037 0.000027 3 H 0.011960 -0.029845 0.003051 0.001261 -0.003457 -0.000268 4 H 0.002344 -0.004218 0.003012 -0.001513 -0.000833 0.000017 5 C 0.111208 -0.119639 0.246595 0.056927 -0.043359 -0.004574 6 C -0.036823 0.600824 -0.339480 -0.104071 -0.043702 -0.009345 7 H 0.625757 -0.113138 0.040944 0.018852 -0.016051 -0.000793 8 H -0.113138 0.554074 -0.099217 0.001348 -0.007985 -0.002402 9 C 0.040944 -0.099217 6.073681 0.221871 -0.277861 -0.036545 10 H 0.018852 0.001348 0.221871 0.507561 -0.087850 -0.000967 11 C -0.016051 -0.007985 -0.277861 -0.087850 6.338123 0.410516 12 H -0.000793 -0.002402 -0.036545 -0.000967 0.410516 0.358913 13 H 0.000064 -0.001384 -0.076412 -0.018518 0.477475 -0.000268 14 H -0.003700 -0.005338 -0.006114 -0.012216 0.400165 0.007533 15 C 0.023770 0.034629 -0.067408 -0.011675 -0.003197 -0.000599 16 H 0.011305 -0.002728 -0.040493 -0.006247 -0.002808 -0.000363 17 H -0.022412 0.006790 0.012573 0.003158 0.000630 -0.000144 18 H -0.000959 0.002665 -0.001593 -0.002231 0.000534 0.000073 19 O -0.012982 0.018835 0.063460 0.058796 -0.001365 -0.000677 20 O -0.009398 0.013612 -0.270604 -0.010250 -0.002146 0.000370 21 O -0.048890 0.015708 -0.360157 -0.003940 -0.005065 -0.008142 22 H -0.010710 -0.002054 0.030618 0.025386 -0.013400 0.008539 13 14 15 16 17 18 1 C 0.001004 0.000299 -0.113062 0.033428 -0.026040 -0.038883 2 H 0.000110 -0.000001 -0.015980 -0.000689 0.000710 -0.001950 3 H -0.000286 -0.000010 0.002059 0.003452 -0.002215 -0.004019 4 H 0.000000 0.000271 -0.026174 0.001205 -0.005751 -0.007039 5 C -0.010368 -0.000253 -0.524766 -0.161251 0.077872 -0.056736 6 C 0.003496 -0.013417 0.017584 -0.006315 0.001849 0.019859 7 H 0.000064 -0.003700 0.023770 0.011305 -0.022412 -0.000959 8 H -0.001384 -0.005338 0.034629 -0.002728 0.006790 0.002665 9 C -0.076412 -0.006114 -0.067408 -0.040493 0.012573 -0.001593 10 H -0.018518 -0.012216 -0.011675 -0.006247 0.003158 -0.002231 11 C 0.477475 0.400165 -0.003197 -0.002808 0.000630 0.000534 12 H -0.000268 0.007533 -0.000599 -0.000363 -0.000144 0.000073 13 H 0.405017 -0.002176 0.001016 0.000000 0.000019 -0.000030 14 H -0.002176 0.338977 -0.001395 -0.000668 -0.000063 -0.000022 15 C 0.001016 -0.001395 6.718698 0.439766 0.346135 0.472459 16 H 0.000000 -0.000668 0.439766 0.397316 -0.026860 0.007197 17 H 0.000019 -0.000063 0.346135 -0.026860 0.382893 0.009694 18 H -0.000030 -0.000022 0.472459 0.007197 0.009694 0.366581 19 O 0.000113 0.001351 0.099679 0.012234 -0.010127 -0.014523 20 O -0.000062 0.000972 -0.038360 0.016721 -0.005432 0.005860 21 O -0.003992 0.007622 0.010201 0.018642 -0.002573 0.002045 22 H -0.005477 -0.002082 -0.003638 -0.007959 0.001348 -0.000666 19 20 21 22 1 C 0.057095 0.004739 0.002623 -0.000470 2 H -0.001724 0.001360 -0.000204 0.000090 3 H 0.016892 -0.002970 0.000457 -0.000031 4 H 0.007769 0.000116 -0.000397 0.000057 5 C -0.622427 -0.050609 -0.033413 0.009623 6 C 0.174301 0.135880 0.074861 -0.025491 7 H -0.012982 -0.009398 -0.048890 -0.010710 8 H 0.018835 0.013612 0.015708 -0.002054 9 C 0.063460 -0.270604 -0.360157 0.030618 10 H 0.058796 -0.010250 -0.003940 0.025386 11 C -0.001365 -0.002146 -0.005065 -0.013400 12 H -0.000677 0.000370 -0.008142 0.008539 13 H 0.000113 -0.000062 -0.003992 -0.005477 14 H 0.001351 0.000972 0.007622 -0.002082 15 C 0.099679 -0.038360 0.010201 -0.003638 16 H 0.012234 0.016721 0.018642 -0.007959 17 H -0.010127 -0.005432 -0.002573 0.001348 18 H -0.014523 0.005860 0.002045 -0.000666 19 O 9.051883 -0.286695 0.012189 -0.000833 20 O -0.286695 9.070708 0.008590 -0.006407 21 O 0.012189 0.008590 8.865624 0.129480 22 H -0.000833 -0.006407 0.129480 0.820456 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022956 -0.004384 0.002366 0.003400 -0.031199 0.009688 2 H -0.004384 0.000474 0.000372 -0.000706 0.006481 -0.002856 3 H 0.002366 0.000372 0.000424 -0.000613 -0.004811 0.002251 4 H 0.003400 -0.000706 -0.000613 0.000848 -0.006181 0.001997 5 C -0.031199 0.006481 -0.004811 -0.006181 0.097299 -0.025813 6 C 0.009688 -0.002856 0.002251 0.001997 -0.025813 0.047486 7 H -0.000413 0.000625 -0.000539 -0.000181 0.003410 0.006532 8 H 0.001089 -0.000650 0.000196 0.000464 -0.012350 0.010392 9 C -0.016819 0.001088 -0.001772 -0.001514 0.023458 -0.116883 10 H -0.001187 -0.000032 -0.000242 -0.000076 -0.004117 -0.008510 11 C -0.000086 -0.000106 0.000191 0.000016 0.008734 0.002639 12 H -0.000387 -0.000014 -0.000029 -0.000026 0.000525 -0.000630 13 H 0.000323 -0.000002 0.000043 0.000025 0.000579 0.000795 14 H -0.000359 0.000038 -0.000069 -0.000049 0.001513 -0.000529 15 C 0.002023 -0.000115 -0.000055 0.000029 -0.004910 0.020704 16 H 0.000795 0.000017 0.000091 -0.000021 -0.004568 -0.000536 17 H -0.000430 -0.000082 0.000103 -0.000027 0.000851 -0.000653 18 H -0.000631 0.000051 -0.000077 -0.000223 0.000650 0.000865 19 O 0.003028 -0.000367 -0.000150 0.001919 -0.009881 -0.019486 20 O 0.008236 -0.000329 0.000901 0.000447 -0.001870 0.045666 21 O 0.000739 -0.000049 0.000023 0.000052 -0.003330 0.015699 22 H -0.000126 0.000010 -0.000008 -0.000010 -0.000035 0.000743 7 8 9 10 11 12 1 C -0.000413 0.001089 -0.016819 -0.001187 -0.000086 -0.000387 2 H 0.000625 -0.000650 0.001088 -0.000032 -0.000106 -0.000014 3 H -0.000539 0.000196 -0.001772 -0.000242 0.000191 -0.000029 4 H -0.000181 0.000464 -0.001514 -0.000076 0.000016 -0.000026 5 C 0.003410 -0.012350 0.023458 -0.004117 0.008734 0.000525 6 C 0.006532 0.010392 -0.116883 -0.008510 0.002639 -0.000630 7 H 0.003603 -0.000631 -0.004915 -0.001190 0.005254 0.000501 8 H -0.000631 0.001541 -0.005861 -0.002369 -0.002488 -0.000522 9 C -0.004915 -0.005861 0.791496 0.042077 -0.010453 -0.000604 10 H -0.001190 -0.002369 0.042077 -0.091784 0.013820 -0.001225 11 C 0.005254 -0.002488 -0.010453 0.013820 -0.003657 0.007729 12 H 0.000501 -0.000522 -0.000604 -0.001225 0.007729 0.009032 13 H -0.000019 0.000399 -0.008268 0.002040 -0.002620 -0.003337 14 H 0.000279 -0.000272 0.002883 0.001614 -0.002709 0.001566 15 C -0.003070 0.001611 -0.025496 -0.003223 0.001423 -0.000219 16 H -0.000022 0.000335 0.000408 -0.000367 0.000326 -0.000109 17 H 0.000058 -0.000321 0.000659 -0.000048 -0.000149 0.000004 18 H -0.000364 0.000166 0.000400 -0.000305 -0.000072 0.000010 19 O 0.000979 -0.002265 0.050774 0.005956 -0.002006 0.000147 20 O -0.001350 0.007249 -0.174351 -0.057091 0.000216 -0.000329 21 O 0.000229 0.001090 -0.061548 0.001950 -0.002564 0.001048 22 H 0.000404 -0.000219 -0.005054 -0.001046 0.003482 -0.000038 13 14 15 16 17 18 1 C 0.000323 -0.000359 0.002023 0.000795 -0.000430 -0.000631 2 H -0.000002 0.000038 -0.000115 0.000017 -0.000082 0.000051 3 H 0.000043 -0.000069 -0.000055 0.000091 0.000103 -0.000077 4 H 0.000025 -0.000049 0.000029 -0.000021 -0.000027 -0.000223 5 C 0.000579 0.001513 -0.004910 -0.004568 0.000851 0.000650 6 C 0.000795 -0.000529 0.020704 -0.000536 -0.000653 0.000865 7 H -0.000019 0.000279 -0.003070 -0.000022 0.000058 -0.000364 8 H 0.000399 -0.000272 0.001611 0.000335 -0.000321 0.000166 9 C -0.008268 0.002883 -0.025496 0.000408 0.000659 0.000400 10 H 0.002040 0.001614 -0.003223 -0.000367 -0.000048 -0.000305 11 C -0.002620 -0.002709 0.001423 0.000326 -0.000149 -0.000072 12 H -0.003337 0.001566 -0.000219 -0.000109 0.000004 0.000010 13 H 0.006631 0.000922 0.000334 0.000155 -0.000031 -0.000015 14 H 0.000922 -0.001225 -0.000101 -0.000023 0.000028 -0.000010 15 C 0.000334 -0.000101 -0.002280 0.002076 -0.000483 -0.000625 16 H 0.000155 -0.000023 0.002076 0.001715 0.000128 -0.000278 17 H -0.000031 0.000028 -0.000483 0.000128 -0.000732 0.000612 18 H -0.000015 -0.000010 -0.000625 -0.000278 0.000612 0.000603 19 O -0.001033 -0.000021 -0.005198 0.001825 -0.000721 -0.001879 20 O 0.003057 -0.000834 0.009827 -0.002794 0.000768 0.001123 21 O -0.000351 -0.000576 0.004214 -0.000130 -0.000102 0.000005 22 H 0.000847 0.000176 0.000090 0.000056 -0.000008 -0.000011 19 20 21 22 1 C 0.003028 0.008236 0.000739 -0.000126 2 H -0.000367 -0.000329 -0.000049 0.000010 3 H -0.000150 0.000901 0.000023 -0.000008 4 H 0.001919 0.000447 0.000052 -0.000010 5 C -0.009881 -0.001870 -0.003330 -0.000035 6 C -0.019486 0.045666 0.015699 0.000743 7 H 0.000979 -0.001350 0.000229 0.000404 8 H -0.002265 0.007249 0.001090 -0.000219 9 C 0.050774 -0.174351 -0.061548 -0.005054 10 H 0.005956 -0.057091 0.001950 -0.001046 11 C -0.002006 0.000216 -0.002564 0.003482 12 H 0.000147 -0.000329 0.001048 -0.000038 13 H -0.001033 0.003057 -0.000351 0.000847 14 H -0.000021 -0.000834 -0.000576 0.000176 15 C -0.005198 0.009827 0.004214 0.000090 16 H 0.001825 -0.002794 -0.000130 0.000056 17 H -0.000721 0.000768 -0.000102 -0.000008 18 H -0.001879 0.001123 0.000005 -0.000011 19 O 0.110941 -0.057795 -0.002578 -0.000221 20 O -0.057795 0.630528 0.012370 0.000197 21 O -0.002578 0.012370 0.104993 0.007861 22 H -0.000221 0.000197 0.007861 -0.010091 Mulliken charges and spin densities: 1 2 1 C -1.448053 -0.001380 2 H 0.268609 -0.000537 3 H 0.253592 -0.001403 4 H 0.272763 -0.000430 5 C 2.291979 0.034437 6 C -0.941065 -0.010439 7 H 0.416241 0.009180 8 H 0.247239 -0.003417 9 C 0.961869 0.479706 10 H 0.363296 -0.105356 11 C -1.114508 0.016922 12 H 0.278994 0.013091 13 H 0.230658 0.000474 14 H 0.290265 0.002241 15 C -1.359741 -0.003442 16 H 0.315116 -0.000921 17 H 0.257946 -0.000576 18 H 0.241685 -0.000005 19 O -0.623245 0.071968 20 O -0.575996 0.423841 21 O -0.681267 0.079044 22 H 0.053622 -0.002998 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.653089 -0.003749 5 C 2.291979 0.034437 6 C -0.277585 -0.004676 9 C 0.961869 0.479706 11 C -0.314591 0.032727 15 C -0.544994 -0.004944 19 O -0.623245 0.071968 20 O -0.212699 0.318485 21 O -0.627645 0.076047 Electronic spatial extent (au): = 1282.1025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8231 Y= -0.1846 Z= -2.4334 Tot= 3.0462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5599 YY= -56.4300 ZZ= -61.4862 XY= -0.2384 XZ= 4.0746 YZ= 2.7432 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5988 YY= -1.2713 ZZ= -6.3275 XY= -0.2384 XZ= 4.0746 YZ= 2.7432 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.7918 YYY= 0.1870 ZZZ= -4.4657 XYY= 5.1435 XXY= 8.5419 XXZ= 7.6795 XZZ= 1.9893 YZZ= 2.2578 YYZ= 3.9811 XYZ= 2.4952 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -910.9868 YYYY= -347.9747 ZZZZ= -344.4917 XXXY= 39.0984 XXXZ= 3.5180 YYYX= 18.6940 YYYZ= 1.1409 ZZZX= -2.0560 ZZZY= -3.7150 XXYY= -210.9271 XXZZ= -220.1798 YYZZ= -116.9594 XXYZ= 9.1032 YYXZ= 4.0554 ZZXY= -1.0140 N-N= 5.190517772238D+02 E-N=-2.118567480890D+03 KE= 4.593027893122D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00188 -2.11326 -0.75406 -0.70491 2 H(1) -0.00020 -0.91306 -0.32580 -0.30456 3 H(1) -0.00003 -0.12887 -0.04598 -0.04299 4 H(1) -0.00005 -0.22074 -0.07876 -0.07363 5 C(13) -0.00108 -1.21114 -0.43216 -0.40399 6 C(13) 0.01313 14.76560 5.26873 4.92527 7 H(1) 0.01013 45.26809 16.15278 15.09981 8 H(1) 0.00054 2.40065 0.85661 0.80077 9 C(13) 0.08732 98.16260 35.02686 32.74352 10 H(1) -0.01570 -70.17914 -25.04166 -23.40924 11 C(13) 0.01075 12.08550 4.31241 4.03129 12 H(1) 0.01151 51.44790 18.35789 17.16117 13 H(1) 0.00186 8.31882 2.96836 2.77486 14 H(1) 0.00066 2.95356 1.05390 0.98520 15 C(13) 0.00056 0.63349 0.22605 0.21131 16 H(1) -0.00007 -0.29676 -0.10589 -0.09899 17 H(1) -0.00015 -0.66328 -0.23667 -0.22125 18 H(1) 0.00041 1.82671 0.65182 0.60933 19 O(17) 0.02059 -12.47872 -4.45272 -4.16245 20 O(17) 0.04369 -26.48463 -9.45038 -8.83432 21 O(17) 0.00813 -4.92664 -1.75795 -1.64335 22 H(1) -0.00069 -3.08182 -1.09967 -1.02799 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001233 -0.002358 0.001126 2 Atom 0.001378 -0.002028 0.000650 3 Atom 0.000913 -0.000787 -0.000126 4 Atom 0.003099 -0.002299 -0.000800 5 Atom 0.014357 -0.028182 0.013825 6 Atom -0.009189 -0.014935 0.024124 7 Atom -0.002497 -0.002964 0.005461 8 Atom -0.002963 0.000588 0.002375 9 Atom -0.213814 -0.296380 0.510194 10 Atom 0.016768 -0.111209 0.094441 11 Atom 0.014271 0.002731 -0.017002 12 Atom 0.001005 -0.001601 0.000596 13 Atom 0.010872 -0.005992 -0.004880 14 Atom -0.003928 0.009680 -0.005752 15 Atom -0.000676 0.003663 -0.002987 16 Atom -0.001460 0.004584 -0.003123 17 Atom 0.000427 -0.000313 -0.000114 18 Atom 0.002321 -0.000121 -0.002200 19 Atom 0.232758 -0.171589 -0.061170 20 Atom 0.554731 -0.873969 0.319239 21 Atom -0.072413 -0.226746 0.299159 22 Atom 0.016313 -0.008591 -0.007722 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001346 0.002804 0.001298 2 Atom 0.000602 0.002411 0.000483 3 Atom 0.002663 0.002116 0.002036 4 Atom 0.000833 0.002384 0.000227 5 Atom -0.001706 -0.025200 0.002224 6 Atom -0.000272 -0.000030 0.013550 7 Atom 0.000495 0.005158 -0.001197 8 Atom 0.004674 0.002847 0.006250 9 Atom -0.029906 -0.261493 0.094467 10 Atom 0.002633 -0.150700 -0.000292 11 Atom -0.027190 -0.010005 0.008141 12 Atom -0.005594 -0.004458 0.002074 13 Atom -0.005402 0.003314 -0.001294 14 Atom -0.007300 -0.001165 -0.001053 15 Atom -0.006750 0.002629 -0.003741 16 Atom -0.005252 0.000139 -0.004007 17 Atom -0.002648 0.001852 -0.002268 18 Atom -0.003968 0.001355 -0.001649 19 Atom -0.204310 -0.278871 0.078274 20 Atom -0.375872 -1.411219 0.354467 21 Atom -0.009784 -0.255345 0.026470 22 Atom 0.013756 0.004810 0.001948 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.385 -0.137 -0.128 -0.1966 0.9647 -0.1754 1 C(13) Bbb -0.0016 -0.218 -0.078 -0.073 -0.6975 -0.0119 0.7165 Bcc 0.0045 0.603 0.215 0.201 0.6891 0.2632 0.6751 Baa -0.0021 -1.139 -0.407 -0.380 -0.1272 0.9900 -0.0616 2 H(1) Bbb -0.0014 -0.760 -0.271 -0.253 -0.6475 -0.0358 0.7613 Bcc 0.0036 1.899 0.678 0.633 0.7514 0.1368 0.6455 Baa -0.0029 -1.524 -0.544 -0.508 -0.4333 0.8505 -0.2982 3 H(1) Bbb -0.0018 -0.952 -0.340 -0.318 -0.6010 -0.0261 0.7988 Bcc 0.0046 2.477 0.884 0.826 0.6716 0.5253 0.5224 Baa -0.0025 -1.308 -0.467 -0.436 -0.2286 0.9530 0.1989 4 H(1) Bbb -0.0019 -1.007 -0.359 -0.336 -0.3770 -0.2750 0.8844 Bcc 0.0043 2.314 0.826 0.772 0.8976 0.1272 0.4221 Baa -0.0283 -3.798 -1.355 -1.267 0.0136 0.9989 -0.0446 5 C(13) Bbb -0.0111 -1.490 -0.532 -0.497 0.7041 0.0221 0.7098 Bcc 0.0394 5.288 1.887 1.764 0.7100 -0.0411 -0.7030 Baa -0.0192 -2.574 -0.918 -0.859 0.0251 0.9541 -0.2985 6 C(13) Bbb -0.0092 -1.232 -0.440 -0.411 0.9997 -0.0231 0.0103 Bcc 0.0284 3.806 1.358 1.270 -0.0029 0.2987 0.9544 Baa -0.0054 -2.895 -1.033 -0.966 0.8213 -0.3744 -0.4303 7 H(1) Bbb -0.0026 -1.407 -0.502 -0.469 0.3695 0.9240 -0.0987 Bcc 0.0081 4.302 1.535 1.435 0.4346 -0.0779 0.8973 Baa -0.0065 -3.475 -1.240 -1.159 0.6877 -0.6789 0.2572 8 H(1) Bbb -0.0034 -1.825 -0.651 -0.609 -0.6191 -0.3634 0.6961 Bcc 0.0099 5.300 1.891 1.768 0.3792 0.6379 0.6703 Baa -0.3073 -41.238 -14.715 -13.755 -0.0313 0.9917 -0.1246 9 C(13) Bbb -0.2983 -40.034 -14.285 -13.354 0.9516 0.0677 0.2998 Bcc 0.6056 81.272 29.000 27.109 -0.3058 0.1092 0.9458 Baa -0.1115 -59.509 -21.234 -19.850 -0.1323 0.9866 -0.0954 10 H(1) Bbb -0.0997 -53.198 -18.982 -17.745 0.7793 0.1630 0.6051 Bcc 0.2112 112.707 40.217 37.595 -0.6126 -0.0057 0.7904 Baa -0.0200 -2.679 -0.956 -0.893 0.1479 -0.1721 0.9739 11 C(13) Bbb -0.0193 -2.589 -0.924 -0.864 0.6361 0.7706 0.0396 Bcc 0.0393 5.268 1.880 1.757 0.7573 -0.6136 -0.2235 Baa -0.0063 -3.365 -1.201 -1.123 0.6747 0.7031 0.2245 12 H(1) Bbb -0.0021 -1.120 -0.400 -0.374 0.2586 -0.5101 0.8203 Bcc 0.0084 4.486 1.601 1.496 0.6913 -0.4954 -0.5260 Baa -0.0076 -4.066 -1.451 -1.356 0.2534 0.9564 0.1454 13 H(1) Bbb -0.0055 -2.951 -1.053 -0.984 -0.2250 -0.0879 0.9704 Bcc 0.0132 7.017 2.504 2.341 0.9409 -0.2786 0.1929 Baa -0.0081 -4.304 -1.536 -1.435 0.7648 0.3469 0.5429 14 H(1) Bbb -0.0048 -2.563 -0.914 -0.855 -0.5075 -0.1948 0.8394 Bcc 0.0129 6.866 2.450 2.290 -0.3969 0.9175 -0.0271 Baa -0.0056 -0.752 -0.268 -0.251 0.7927 0.6056 0.0695 15 C(13) Bbb -0.0046 -0.613 -0.219 -0.205 -0.2519 0.2216 0.9421 Bcc 0.0102 1.365 0.487 0.455 -0.5551 0.7643 -0.3282 Baa -0.0062 -3.289 -1.174 -1.097 0.5555 0.5149 0.6530 16 H(1) Bbb -0.0025 -1.355 -0.484 -0.452 0.7043 0.1262 -0.6986 Bcc 0.0087 4.644 1.657 1.549 -0.4421 0.8479 -0.2925 Baa -0.0028 -1.505 -0.537 -0.502 0.4493 0.8118 0.3730 17 H(1) Bbb -0.0017 -0.915 -0.327 -0.305 -0.6479 0.0086 0.7617 Bcc 0.0045 2.420 0.864 0.807 0.6151 -0.5839 0.5299 Baa -0.0034 -1.827 -0.652 -0.609 0.3686 0.7301 0.5754 18 H(1) Bbb -0.0024 -1.262 -0.450 -0.421 -0.5214 -0.3500 0.7782 Bcc 0.0058 3.089 1.102 1.030 0.7696 -0.5869 0.2516 Baa -0.2738 19.811 7.069 6.608 0.5299 0.7340 0.4248 19 O(17) Bbb -0.1994 14.429 5.149 4.813 0.2136 -0.6003 0.7707 Bcc 0.4732 -34.240 -12.218 -11.421 0.8207 -0.3177 -0.4748 Baa -0.9820 71.060 25.356 23.703 0.5586 -0.4142 0.7186 20 O(17) Bbb -0.9656 69.874 24.933 23.307 0.4054 0.8922 0.1991 Bcc 1.9477 -140.934 -50.289 -47.010 0.7236 -0.1801 -0.6663 Baa -0.2284 16.524 5.896 5.512 -0.0928 0.9912 -0.0947 21 O(17) Bbb -0.2020 14.616 5.215 4.875 0.8866 0.1256 0.4451 Bcc 0.4303 -31.140 -11.111 -10.387 -0.4531 0.0426 0.8905 Baa -0.0147 -7.842 -2.798 -2.616 -0.4089 0.9122 0.0272 22 H(1) Bbb -0.0086 -4.581 -1.635 -1.528 -0.1396 -0.0920 0.9859 Bcc 0.0233 12.423 4.433 4.144 0.9019 0.3993 0.1650 --------------------------------------------------------------------------------- 1\1\GINC-NODE214\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-2.322016172,-0.9202129118,-0.6992074992\H,-2.4280402688 ,-0.7894028285,-1.7758156414\H,-2.152149571,-1.976379702,-0.4918651436 \H,-3.251615971,-0.6161634385,-0.219940895\C,-1.1640089885,-0.08047930 14,-0.1880019644\C,0.1559382449,-0.4995889843,-0.8823743353\H,0.162874 1352,-0.1131370623,-1.9038458017\H,0.1721059754,-1.588139586,-0.928791 9349\C,1.3936801161,-0.0191944987,-0.1615836647\H,0.8642385442,0.16822 7446,1.0195923204\C,2.514099769,-1.0137909221,0.0113150865\H,2.9202259 176,-1.3055137712,-0.9615475773\H,3.324881224,-0.5935244641,0.60906337 56\H,2.1510518509,-1.9055858913,0.5192135394\C,-1.4535494247,1.4066272 187,-0.332800841\H,-0.6222080608,2.0143479682,0.0116854814\H,-1.638568 3349,1.6399675024,-1.3815240917\H,-2.3406026997,1.6649693655,0.2447682 428\O,-1.0351159199,-0.4648827688,1.1876121357\O,-0.0713474129,0.31284 87777,1.8083097659\O,1.7933503741,1.2195946862,-0.6450926597\H,2.60209 56729,1.4872881661,-0.2058988977\\Version=EM64L-G09RevD.01\State=2-A\H F=-462.0146775\S2=0.757885\S2-1=0.\S2A=0.750032\RMSD=4.956e-09\RMSF=1. 940e-06\Dipole=0.7167793,-0.2132574,-0.9365174\Quadrupole=5.6556815,-0 .4204025,-5.235279,0.3076285,3.0004935,1.398278\PG=C01 [X(C6H13O3)]\\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 12 days 21 hours 0 minutes 44.6 seconds. File lengths (MBytes): RWF= 1566 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 01:56:40 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=2,140=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-15-ts18.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.322016172,-0.9202129118,-0.6992074992 H,0,-2.4280402688,-0.7894028285,-1.7758156414 H,0,-2.152149571,-1.976379702,-0.4918651436 H,0,-3.251615971,-0.6161634385,-0.219940895 C,0,-1.1640089885,-0.0804793014,-0.1880019644 C,0,0.1559382449,-0.4995889843,-0.8823743353 H,0,0.1628741352,-0.1131370623,-1.9038458017 H,0,0.1721059754,-1.588139586,-0.9287919349 C,0,1.3936801161,-0.0191944987,-0.1615836647 H,0,0.8642385442,0.168227446,1.0195923204 C,0,2.514099769,-1.0137909221,0.0113150865 H,0,2.9202259176,-1.3055137712,-0.9615475773 H,0,3.324881224,-0.5935244641,0.6090633756 H,0,2.1510518509,-1.9055858913,0.5192135394 C,0,-1.4535494247,1.4066272187,-0.332800841 H,0,-0.6222080608,2.0143479682,0.0116854814 H,0,-1.6385683349,1.6399675024,-1.3815240917 H,0,-2.3406026997,1.6649693655,0.2447682428 O,0,-1.0351159199,-0.4648827688,1.1876121357 O,0,-0.0713474129,0.3128487777,1.8083097659 O,0,1.7933503741,1.2195946862,-0.6450926597 H,0,2.6020956729,1.4872881661,-0.2058988977 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.519 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5492 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5219 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4341 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5107 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3079 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5081 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.3886 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.2322 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0938 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0915 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0886 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0902 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.3853 calculate D2E/DX2 analytically ! ! R22 R(21,22) 0.9584 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6339 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5535 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8954 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6569 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6675 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3797 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.4338 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.2913 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 104.0722 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.5685 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.3101 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.732 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.2013 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5771 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 113.4644 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.2732 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.1786 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.0159 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 98.3256 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 116.9788 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 110.6937 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.96 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.6463 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 114.4841 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 154.455 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 110.4721 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 111.1444 calculate D2E/DX2 analytically ! ! A28 A(9,11,14) 110.242 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.2987 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.681 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.918 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.7785 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.4479 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 109.641 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.3802 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.8098 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.7239 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 109.9886 calculate D2E/DX2 analytically ! ! A39 A(10,20,19) 100.1108 calculate D2E/DX2 analytically ! ! A40 A(9,21,22) 109.4197 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.572 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 66.2135 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -173.2976 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.4075 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -173.807 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -53.3181 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.2699 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -53.4844 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 67.0045 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 74.9942 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -42.3028 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -162.9736 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -50.0684 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -167.3653 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 71.9638 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -172.7112 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 69.9919 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -50.679 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -178.8355 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -58.7575 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 60.4174 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -54.2426 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 65.8354 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -174.9896 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 65.2991 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -174.6229 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -55.4479 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -175.2363 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 68.1247 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -55.0442 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 21.2204 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 135.1308 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -91.2853 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 143.2652 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -102.8244 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 30.7595 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -98.6351 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 15.2753 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 148.8592 calculate D2E/DX2 analytically ! ! D40 D(6,9,10,20) -16.0692 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,20) -137.6681 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,20) 98.8488 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,12) 64.1806 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,13) -175.5731 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,14) -55.9562 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) 173.1531 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) -66.6006 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,14) 53.0163 calculate D2E/DX2 analytically ! ! D49 D(21,9,11,12) -67.6957 calculate D2E/DX2 analytically ! ! D50 D(21,9,11,13) 52.5506 calculate D2E/DX2 analytically ! ! D51 D(21,9,11,14) 172.1676 calculate D2E/DX2 analytically ! ! D52 D(6,9,21,22) -177.2995 calculate D2E/DX2 analytically ! ! D53 D(10,9,21,22) 76.2857 calculate D2E/DX2 analytically ! ! D54 D(11,9,21,22) -42.4792 calculate D2E/DX2 analytically ! ! D55 D(9,10,20,19) 31.5253 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,10) -51.6299 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322016 -0.920213 -0.699207 2 1 0 -2.428040 -0.789403 -1.775816 3 1 0 -2.152150 -1.976380 -0.491865 4 1 0 -3.251616 -0.616163 -0.219941 5 6 0 -1.164009 -0.080479 -0.188002 6 6 0 0.155938 -0.499589 -0.882374 7 1 0 0.162874 -0.113137 -1.903846 8 1 0 0.172106 -1.588140 -0.928792 9 6 0 1.393680 -0.019194 -0.161584 10 1 0 0.864239 0.168227 1.019592 11 6 0 2.514100 -1.013791 0.011315 12 1 0 2.920226 -1.305514 -0.961548 13 1 0 3.324881 -0.593524 0.609063 14 1 0 2.151052 -1.905586 0.519214 15 6 0 -1.453549 1.406627 -0.332801 16 1 0 -0.622208 2.014348 0.011685 17 1 0 -1.638568 1.639968 -1.381524 18 1 0 -2.340603 1.664969 0.244768 19 8 0 -1.035116 -0.464883 1.187612 20 8 0 -0.071347 0.312849 1.808310 21 8 0 1.793350 1.219595 -0.645093 22 1 0 2.602096 1.487288 -0.205899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089696 0.000000 3 H 1.089648 1.770186 0.000000 4 H 1.089173 1.768908 1.770016 0.000000 5 C 1.519034 2.149767 2.159443 2.155477 0.000000 6 C 2.520066 2.749395 2.767793 3.473303 1.549215 7 H 2.877013 2.680777 3.290091 3.840223 2.169287 8 H 2.592196 2.848893 2.396622 3.628923 2.146395 9 C 3.860994 4.219539 4.063566 4.683861 2.558560 10 H 3.780370 4.423851 3.997804 4.369436 2.373589 11 C 4.888928 5.260127 4.790997 5.784035 3.799906 12 H 5.262925 5.434460 5.138060 6.254344 4.333596 13 H 5.805665 6.230740 5.755189 6.628580 4.587882 14 H 4.739604 5.242243 4.420954 5.603372 3.849779 15 C 2.510513 2.802583 3.458046 2.708775 1.521935 16 H 3.465020 3.783809 4.303509 3.726530 2.172953 17 H 2.736271 2.584680 3.759418 3.006880 2.147007 18 H 2.752200 3.180306 3.719888 2.499893 2.149012 19 O 2.328847 3.290510 2.520522 2.630012 1.434118 20 O 3.587979 4.428873 3.855011 3.884710 2.309519 21 O 4.638744 4.809859 5.079833 5.385392 3.262683 22 H 5.503298 5.740229 5.889110 6.220181 4.079431 6 7 8 9 10 6 C 0.000000 7 H 1.092153 0.000000 8 H 1.089660 1.768176 0.000000 9 C 1.510736 2.135225 2.131300 0.000000 10 H 2.136620 3.019531 2.712946 1.307904 0.000000 11 C 2.573715 3.163429 2.588168 1.508130 2.266238 12 H 2.880463 3.148440 2.762809 2.150558 3.213085 13 H 3.503628 4.067404 3.646128 2.157148 2.608364 14 H 2.814561 3.610670 2.472594 2.143728 2.491379 15 C 2.554631 2.718583 3.459276 3.188887 2.955460 16 H 2.779341 2.968469 3.807013 2.868645 2.575570 17 H 2.836742 2.567370 3.728831 3.665461 3.767681 18 H 3.491200 3.747746 4.274771 4.116600 3.620994 19 O 2.388443 3.334069 2.682957 2.813897 2.009131 20 O 2.819840 3.743851 3.341370 2.477305 1.232198 21 O 2.386004 2.453383 3.254580 1.388566 2.177108 22 H 3.223195 3.375528 3.985684 1.931767 2.502378 11 12 13 14 15 11 C 0.000000 12 H 1.093848 0.000000 13 H 1.091464 1.771297 0.000000 14 H 1.088606 1.773237 1.762797 0.000000 15 C 4.660373 5.184683 5.265084 4.968887 0.000000 16 H 4.359593 4.951515 4.768372 4.828503 1.085875 17 H 5.121239 5.443790 5.795408 5.526751 1.090184 18 H 5.549630 6.160786 6.109927 5.744488 1.089583 19 O 3.779141 4.579332 4.400096 3.560063 2.447303 20 O 3.416680 4.386424 3.714037 3.394448 2.773299 21 O 2.436875 2.783193 2.684380 3.354149 3.267241 22 H 2.512035 2.910662 2.348694 3.498689 4.058432 16 17 18 19 20 16 H 0.000000 17 H 1.764704 0.000000 18 H 1.768975 1.771526 0.000000 19 O 2.774866 3.375650 2.670116 0.000000 20 O 2.535036 3.793740 3.069595 1.385273 0.000000 21 O 2.626388 3.535125 4.252032 3.767823 3.212237 22 H 3.274335 4.403253 4.966381 4.356851 3.547343 21 22 21 O 0.000000 22 H 0.958447 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324736 -0.793202 -0.829144 2 1 0 -2.428712 -0.501173 -1.873819 3 1 0 -2.159385 -1.869252 -0.783232 4 1 0 -3.253792 -0.560996 -0.310265 5 6 0 -1.164108 -0.044942 -0.196281 6 6 0 0.155136 -0.360096 -0.944840 7 1 0 0.165063 0.175871 -1.896384 8 1 0 0.167020 -1.429272 -1.154792 9 6 0 1.393765 0.001011 -0.158886 10 1 0 0.863405 0.010460 1.036622 11 6 0 2.509956 -1.012940 -0.136985 12 1 0 2.916291 -1.156382 -1.142380 13 1 0 3.321563 -0.690950 0.517928 14 1 0 2.142629 -1.969581 0.230400 15 6 0 -1.447499 1.448192 -0.115504 16 1 0 -0.614224 1.993580 0.317312 17 1 0 -1.630098 1.837705 -1.117221 18 1 0 -2.334330 1.620219 0.493698 19 8 0 -1.038701 -0.632829 1.105777 20 8 0 -0.072712 0.038443 1.837380 21 8 0 1.799067 1.296850 -0.449828 22 1 0 2.608252 1.491917 0.025342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3623305 1.1509646 1.1267249 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.0664786679 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.0517772238 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.90D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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(UwB97XD) = -462.014677454 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11744396D+03 **** Warning!!: The largest beta MO coefficient is 0.11811228D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 8.83D+01 3.48D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.14D+01 4.21D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 5.31D-01 1.47D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 8.39D-03 1.30D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.10D-04 1.42D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.47D-06 1.27D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.72D-08 1.24D-05. 48 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.98D-10 1.24D-06. 5 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.10D-12 8.09D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.87D-14 1.06D-08. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.22D-15 2.80D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 4.51D-15 5.31D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 3.50D-15 6.32D-09. 2 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 1.17D-15 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 529 with 69 vectors. Isotropic polarizability for W= 0.000000 96.68 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: Alpha Orbitals: 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) 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) Beta Orbitals: 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30818 -19.29291 -19.28582 -10.36174 -10.35254 Alpha occ. eigenvalues -- -10.29554 -10.29504 -10.27969 -10.26886 -1.23399 Alpha occ. eigenvalues -- -1.16625 -0.98737 -0.90957 -0.85967 -0.80726 Alpha occ. eigenvalues -- -0.79248 -0.71082 -0.68272 -0.62467 -0.58183 Alpha occ. eigenvalues -- -0.57659 -0.56094 -0.53820 -0.52840 -0.51590 Alpha occ. eigenvalues -- -0.50151 -0.48410 -0.48309 -0.46994 -0.46181 Alpha occ. eigenvalues -- -0.45528 -0.44902 -0.42415 -0.40991 -0.39422 Alpha occ. eigenvalues -- -0.33612 -0.28528 Alpha virt. eigenvalues -- 0.02514 0.03246 0.03768 0.04205 0.05023 Alpha virt. eigenvalues -- 0.05334 0.05486 0.06238 0.06544 0.07456 Alpha virt. eigenvalues -- 0.07665 0.08130 0.08448 0.09667 0.10531 Alpha virt. eigenvalues -- 0.11249 0.11574 0.11816 0.12588 0.12699 Alpha virt. eigenvalues -- 0.13374 0.13590 0.13722 0.14183 0.14376 Alpha virt. eigenvalues -- 0.14580 0.15015 0.15523 0.16123 0.16404 Alpha virt. eigenvalues -- 0.17193 0.17481 0.17990 0.18506 0.18822 Alpha virt. eigenvalues -- 0.19885 0.20536 0.20905 0.21537 0.21745 Alpha virt. eigenvalues -- 0.22341 0.22846 0.23334 0.23886 0.24192 Alpha virt. eigenvalues -- 0.24882 0.25331 0.25513 0.26100 0.26339 Alpha virt. eigenvalues -- 0.27014 0.27353 0.27760 0.28259 0.29030 Alpha virt. eigenvalues -- 0.29362 0.29909 0.29939 0.31247 0.31932 Alpha virt. eigenvalues -- 0.32329 0.32625 0.32918 0.33371 0.33746 Alpha virt. eigenvalues -- 0.34454 0.35150 0.35403 0.36095 0.36397 Alpha virt. eigenvalues -- 0.37142 0.37335 0.37648 0.37945 0.38583 Alpha virt. eigenvalues -- 0.38888 0.39286 0.39564 0.39852 0.40233 Alpha virt. eigenvalues -- 0.40689 0.41219 0.41357 0.41834 0.42389 Alpha virt. eigenvalues -- 0.42727 0.42806 0.43570 0.44005 0.44135 Alpha virt. eigenvalues -- 0.44800 0.44937 0.45444 0.45984 0.46199 Alpha virt. eigenvalues -- 0.46799 0.47379 0.47642 0.48271 0.48703 Alpha virt. eigenvalues -- 0.49317 0.50121 0.50335 0.51445 0.51515 Alpha virt. eigenvalues -- 0.51967 0.52208 0.52483 0.53010 0.53383 Alpha virt. eigenvalues -- 0.53937 0.54978 0.55472 0.55867 0.56506 Alpha virt. eigenvalues -- 0.56690 0.57406 0.57999 0.58312 0.59389 Alpha virt. eigenvalues -- 0.59681 0.60383 0.61155 0.61458 0.61818 Alpha virt. eigenvalues -- 0.63091 0.63260 0.63724 0.63805 0.65214 Alpha virt. eigenvalues -- 0.65430 0.66119 0.67006 0.67539 0.68039 Alpha virt. eigenvalues -- 0.68306 0.69411 0.70423 0.71414 0.71623 Alpha virt. eigenvalues -- 0.72439 0.73604 0.73944 0.74254 0.75144 Alpha virt. eigenvalues -- 0.75944 0.76230 0.77564 0.77952 0.78943 Alpha virt. eigenvalues -- 0.79570 0.79820 0.80416 0.80860 0.81585 Alpha virt. eigenvalues -- 0.82811 0.83229 0.83769 0.84122 0.84654 Alpha virt. eigenvalues -- 0.85221 0.85904 0.86461 0.86889 0.87211 Alpha virt. eigenvalues -- 0.88114 0.88744 0.88887 0.89688 0.90012 Alpha virt. eigenvalues -- 0.90981 0.91483 0.91804 0.92362 0.92919 Alpha virt. eigenvalues -- 0.93752 0.94011 0.94675 0.95117 0.96295 Alpha virt. eigenvalues -- 0.96984 0.97257 0.98046 0.98499 0.98850 Alpha virt. eigenvalues -- 0.99392 1.00011 1.00451 1.00955 1.01669 Alpha virt. eigenvalues -- 1.02315 1.02583 1.03523 1.04641 1.05657 Alpha virt. eigenvalues -- 1.06144 1.06223 1.06955 1.07554 1.08462 Alpha virt. eigenvalues -- 1.08836 1.09827 1.10564 1.11100 1.11552 Alpha virt. eigenvalues -- 1.12544 1.13064 1.13340 1.13787 1.14198 Alpha virt. eigenvalues -- 1.15235 1.15755 1.16480 1.17452 1.17863 Alpha virt. eigenvalues -- 1.18606 1.19658 1.20219 1.20788 1.21619 Alpha virt. eigenvalues -- 1.22186 1.22353 1.23336 1.23852 1.24423 Alpha virt. eigenvalues -- 1.25373 1.25457 1.27058 1.27350 1.28847 Alpha virt. eigenvalues -- 1.30193 1.30336 1.30941 1.31758 1.32604 Alpha virt. eigenvalues -- 1.33177 1.34609 1.35018 1.35792 1.36354 Alpha virt. eigenvalues -- 1.36938 1.38483 1.39225 1.39580 1.40207 Alpha virt. eigenvalues -- 1.41031 1.41355 1.42765 1.43030 1.43872 Alpha virt. eigenvalues -- 1.44087 1.45121 1.46290 1.46451 1.47898 Alpha virt. eigenvalues -- 1.48118 1.49565 1.49792 1.50358 1.50942 Alpha virt. eigenvalues -- 1.52195 1.52798 1.53063 1.53516 1.53963 Alpha virt. eigenvalues -- 1.55245 1.56385 1.56972 1.57185 1.57839 Alpha virt. eigenvalues -- 1.58315 1.58703 1.59461 1.59578 1.60104 Alpha virt. eigenvalues -- 1.61432 1.62024 1.62630 1.62977 1.64124 Alpha virt. eigenvalues -- 1.64431 1.65443 1.65742 1.65848 1.66268 Alpha virt. eigenvalues -- 1.67548 1.68011 1.68341 1.69886 1.70209 Alpha virt. eigenvalues -- 1.71121 1.71902 1.72139 1.72431 1.74292 Alpha virt. eigenvalues -- 1.75285 1.75327 1.75752 1.76695 1.77858 Alpha virt. eigenvalues -- 1.79057 1.79446 1.79504 1.80455 1.80970 Alpha virt. eigenvalues -- 1.81457 1.82124 1.83038 1.83902 1.84540 Alpha virt. eigenvalues -- 1.85266 1.86307 1.86929 1.89209 1.89903 Alpha virt. eigenvalues -- 1.90540 1.90873 1.92032 1.92960 1.93908 Alpha virt. eigenvalues -- 1.94556 1.95049 1.96084 1.96725 1.97294 Alpha virt. eigenvalues -- 1.98059 1.99688 2.01285 2.02247 2.02654 Alpha virt. eigenvalues -- 2.03730 2.04149 2.05730 2.06994 2.07567 Alpha virt. eigenvalues -- 2.09159 2.09588 2.10171 2.11261 2.12451 Alpha virt. eigenvalues -- 2.12718 2.13745 2.14175 2.15396 2.16708 Alpha virt. eigenvalues -- 2.17147 2.18197 2.18974 2.19718 2.20753 Alpha virt. eigenvalues -- 2.22659 2.23104 2.23825 2.25686 2.26586 Alpha virt. eigenvalues -- 2.27456 2.28425 2.31235 2.31663 2.33816 Alpha virt. eigenvalues -- 2.34577 2.36013 2.36786 2.37935 2.38378 Alpha virt. eigenvalues -- 2.41129 2.42123 2.43697 2.44452 2.45366 Alpha virt. eigenvalues -- 2.46270 2.47595 2.50156 2.50779 2.52020 Alpha virt. eigenvalues -- 2.55084 2.58111 2.58909 2.59477 2.60340 Alpha virt. eigenvalues -- 2.64300 2.65364 2.66957 2.67674 2.69480 Alpha virt. eigenvalues -- 2.72635 2.72982 2.75197 2.76511 2.77223 Alpha virt. eigenvalues -- 2.79206 2.80752 2.83907 2.85935 2.87223 Alpha virt. eigenvalues -- 2.89416 2.91024 2.92715 2.94075 2.96550 Alpha virt. eigenvalues -- 2.97195 2.98550 3.00795 3.02029 3.04434 Alpha virt. eigenvalues -- 3.05183 3.06165 3.10674 3.13874 3.14260 Alpha virt. eigenvalues -- 3.15054 3.17780 3.21761 3.21945 3.24433 Alpha virt. eigenvalues -- 3.26070 3.26460 3.29204 3.30811 3.31733 Alpha virt. eigenvalues -- 3.33946 3.34908 3.35025 3.37842 3.37898 Alpha virt. eigenvalues -- 3.39246 3.42313 3.43401 3.43476 3.44583 Alpha virt. eigenvalues -- 3.45966 3.46776 3.46958 3.48983 3.49916 Alpha virt. eigenvalues -- 3.51120 3.52574 3.53311 3.54363 3.55975 Alpha virt. eigenvalues -- 3.57487 3.57522 3.58137 3.58785 3.59359 Alpha virt. eigenvalues -- 3.61479 3.62174 3.63294 3.64718 3.65167 Alpha virt. eigenvalues -- 3.66821 3.67771 3.68477 3.68716 3.69883 Alpha virt. eigenvalues -- 3.70443 3.72020 3.72520 3.73183 3.74294 Alpha virt. eigenvalues -- 3.74387 3.76029 3.77211 3.79312 3.81321 Alpha virt. eigenvalues -- 3.83597 3.84751 3.85194 3.86560 3.88784 Alpha virt. eigenvalues -- 3.89287 3.90105 3.90777 3.91690 3.93652 Alpha virt. eigenvalues -- 3.93903 3.95332 3.95682 3.96485 3.97133 Alpha virt. eigenvalues -- 3.98991 3.99730 4.00501 4.02098 4.03420 Alpha virt. eigenvalues -- 4.04093 4.04551 4.06706 4.07372 4.08031 Alpha virt. eigenvalues -- 4.09942 4.10968 4.13572 4.14096 4.16226 Alpha virt. eigenvalues -- 4.16841 4.17493 4.18226 4.19980 4.21592 Alpha virt. eigenvalues -- 4.24102 4.24204 4.25331 4.26150 4.27096 Alpha virt. eigenvalues -- 4.29130 4.29604 4.30488 4.31991 4.34499 Alpha virt. eigenvalues -- 4.35728 4.37315 4.38254 4.39018 4.42408 Alpha virt. eigenvalues -- 4.43311 4.45411 4.46714 4.48137 4.50477 Alpha virt. eigenvalues -- 4.51447 4.53436 4.53800 4.54297 4.55204 Alpha virt. eigenvalues -- 4.56853 4.57853 4.58796 4.59716 4.61891 Alpha virt. eigenvalues -- 4.62943 4.63694 4.64478 4.65198 4.66217 Alpha virt. eigenvalues -- 4.68681 4.69529 4.70324 4.72737 4.73725 Alpha virt. eigenvalues -- 4.75373 4.76484 4.78432 4.79661 4.81846 Alpha virt. eigenvalues -- 4.82630 4.84173 4.85791 4.87196 4.88627 Alpha virt. eigenvalues -- 4.90611 4.92083 4.93315 4.94509 4.95375 Alpha virt. eigenvalues -- 4.96663 4.98737 5.00505 5.03442 5.03884 Alpha virt. eigenvalues -- 5.04373 5.07000 5.08775 5.09415 5.09811 Alpha virt. eigenvalues -- 5.11792 5.12534 5.13325 5.14408 5.17228 Alpha virt. eigenvalues -- 5.19001 5.19613 5.20785 5.21062 5.23877 Alpha virt. eigenvalues -- 5.25630 5.27216 5.28800 5.30731 5.31440 Alpha virt. eigenvalues -- 5.33044 5.35480 5.36036 5.37448 5.37863 Alpha virt. eigenvalues -- 5.40224 5.41556 5.42708 5.44748 5.46004 Alpha virt. eigenvalues -- 5.49452 5.50544 5.51903 5.53190 5.54749 Alpha virt. eigenvalues -- 5.55971 5.58700 5.62084 5.63439 5.64206 Alpha virt. eigenvalues -- 5.68417 5.71427 5.75831 5.80053 5.80293 Alpha virt. eigenvalues -- 5.82032 5.85854 5.86561 5.87544 5.91190 Alpha virt. eigenvalues -- 5.94144 5.94777 5.96546 5.98385 6.00580 Alpha virt. eigenvalues -- 6.02690 6.06500 6.08785 6.10568 6.12919 Alpha virt. eigenvalues -- 6.15853 6.26948 6.34918 6.37782 6.40077 Alpha virt. eigenvalues -- 6.45862 6.50392 6.52606 6.57633 6.58332 Alpha virt. eigenvalues -- 6.59557 6.61015 6.63328 6.64742 6.65771 Alpha virt. eigenvalues -- 6.69359 6.72111 6.75820 6.76797 6.78181 Alpha virt. eigenvalues -- 6.81380 6.85945 6.94230 7.01274 7.02479 Alpha virt. eigenvalues -- 7.06136 7.08362 7.10039 7.13819 7.15064 Alpha virt. eigenvalues -- 7.19329 7.20001 7.20556 7.30732 7.32841 Alpha virt. eigenvalues -- 7.42984 7.46315 7.49787 7.58159 7.61458 Alpha virt. eigenvalues -- 7.68385 7.84719 7.92722 8.04219 8.09407 Alpha virt. eigenvalues -- 8.35626 8.51053 14.48340 15.87125 16.44605 Alpha virt. eigenvalues -- 17.46230 17.67214 18.11863 18.44208 19.14343 Alpha virt. eigenvalues -- 19.74248 Beta occ. eigenvalues -- -19.30605 -19.28368 -19.28156 -10.35511 -10.35221 Beta occ. eigenvalues -- -10.29539 -10.29500 -10.27972 -10.26883 -1.22031 Beta occ. eigenvalues -- -1.15956 -0.97122 -0.89987 -0.85300 -0.80530 Beta occ. eigenvalues -- -0.79209 -0.70225 -0.66951 -0.61536 -0.57140 Beta occ. eigenvalues -- -0.57049 -0.55703 -0.53501 -0.52119 -0.50511 Beta occ. eigenvalues -- -0.49267 -0.47997 -0.47186 -0.46314 -0.45831 Beta occ. eigenvalues -- -0.45072 -0.43849 -0.41915 -0.40236 -0.37005 Beta occ. eigenvalues -- -0.31751 Beta virt. eigenvalues -- -0.02987 0.02773 0.03369 0.03916 0.04507 Beta virt. eigenvalues -- 0.05131 0.05421 0.05712 0.06404 0.06858 Beta virt. eigenvalues -- 0.07519 0.07770 0.08294 0.08622 0.09810 Beta virt. eigenvalues -- 0.10697 0.11397 0.11700 0.12013 0.12791 Beta virt. eigenvalues -- 0.12815 0.13454 0.13728 0.13871 0.14367 Beta virt. eigenvalues -- 0.14558 0.14745 0.15246 0.15836 0.16212 Beta virt. eigenvalues -- 0.16613 0.17342 0.17707 0.18196 0.18666 Beta virt. eigenvalues -- 0.18996 0.20027 0.20740 0.21174 0.21673 Beta virt. eigenvalues -- 0.21927 0.22570 0.23135 0.23637 0.24054 Beta virt. eigenvalues -- 0.24348 0.25102 0.25481 0.25950 0.26281 Beta virt. eigenvalues -- 0.26516 0.27122 0.27575 0.27939 0.28356 Beta virt. eigenvalues -- 0.29253 0.29493 0.30046 0.30237 0.31360 Beta virt. eigenvalues -- 0.32073 0.32444 0.32784 0.33159 0.33534 Beta virt. eigenvalues -- 0.33937 0.34610 0.35248 0.35590 0.36283 Beta virt. eigenvalues -- 0.36557 0.37391 0.37516 0.37791 0.38121 Beta virt. eigenvalues -- 0.38723 0.39081 0.39387 0.39692 0.39996 Beta virt. eigenvalues -- 0.40369 0.40808 0.41392 0.41671 0.42207 Beta virt. eigenvalues -- 0.42568 0.42773 0.43011 0.43681 0.44100 Beta virt. eigenvalues -- 0.44353 0.44950 0.45106 0.45556 0.46098 Beta virt. eigenvalues -- 0.46430 0.46891 0.47612 0.47752 0.48391 Beta virt. eigenvalues -- 0.48834 0.49537 0.50224 0.50424 0.51569 Beta virt. eigenvalues -- 0.51777 0.52076 0.52419 0.52605 0.53143 Beta virt. eigenvalues -- 0.53454 0.54095 0.55076 0.55765 0.55996 Beta virt. eigenvalues -- 0.56630 0.56893 0.57677 0.58144 0.58396 Beta virt. eigenvalues -- 0.59553 0.59789 0.60471 0.61269 0.61525 Beta virt. eigenvalues -- 0.61980 0.63251 0.63298 0.63837 0.63915 Beta virt. eigenvalues -- 0.65343 0.65654 0.66209 0.67163 0.67668 Beta virt. eigenvalues -- 0.68167 0.68371 0.69479 0.70542 0.71525 Beta virt. eigenvalues -- 0.71743 0.72553 0.73721 0.74129 0.74327 Beta virt. eigenvalues -- 0.75208 0.76020 0.76336 0.77602 0.78109 Beta virt. eigenvalues -- 0.79102 0.79593 0.79938 0.80503 0.80960 Beta virt. eigenvalues -- 0.81655 0.82877 0.83321 0.83848 0.84204 Beta virt. eigenvalues -- 0.84804 0.85281 0.85980 0.86564 0.86979 Beta virt. eigenvalues -- 0.87274 0.88228 0.88810 0.88971 0.89754 Beta virt. eigenvalues -- 0.90110 0.91059 0.91558 0.91944 0.92471 Beta virt. eigenvalues -- 0.92968 0.93888 0.94081 0.94777 0.95205 Beta virt. eigenvalues -- 0.96424 0.97063 0.97362 0.98133 0.98570 Beta virt. eigenvalues -- 0.98937 0.99468 1.00173 1.00546 1.01049 Beta virt. eigenvalues -- 1.01772 1.02356 1.02722 1.03664 1.04852 Beta virt. eigenvalues -- 1.05723 1.06275 1.06317 1.07009 1.07720 Beta virt. eigenvalues -- 1.08598 1.09004 1.09899 1.10631 1.11217 Beta virt. eigenvalues -- 1.11620 1.12593 1.13139 1.13402 1.13889 Beta virt. eigenvalues -- 1.14329 1.15314 1.15841 1.16576 1.17598 Beta virt. eigenvalues -- 1.17945 1.18776 1.19743 1.20256 1.20827 Beta virt. eigenvalues -- 1.21696 1.22266 1.22431 1.23410 1.23971 Beta virt. eigenvalues -- 1.24577 1.25480 1.25517 1.27136 1.27380 Beta virt. eigenvalues -- 1.28922 1.30254 1.30442 1.31000 1.31840 Beta virt. eigenvalues -- 1.32745 1.33234 1.34713 1.35052 1.35894 Beta virt. eigenvalues -- 1.36404 1.37115 1.38541 1.39326 1.39660 Beta virt. eigenvalues -- 1.40280 1.41140 1.41441 1.42832 1.43115 Beta virt. eigenvalues -- 1.43934 1.44221 1.45196 1.46361 1.46548 Beta virt. eigenvalues -- 1.48044 1.48205 1.49638 1.49965 1.50478 Beta virt. eigenvalues -- 1.51000 1.52238 1.52908 1.53228 1.53613 Beta virt. eigenvalues -- 1.54075 1.55327 1.56475 1.57062 1.57276 Beta virt. eigenvalues -- 1.58005 1.58400 1.58793 1.59654 1.59678 Beta virt. eigenvalues -- 1.60181 1.61541 1.62244 1.62707 1.63063 Beta virt. eigenvalues -- 1.64207 1.64593 1.65569 1.65854 1.65932 Beta virt. eigenvalues -- 1.66349 1.67765 1.68106 1.68480 1.70094 Beta virt. eigenvalues -- 1.70385 1.71226 1.72070 1.72270 1.72596 Beta virt. eigenvalues -- 1.74369 1.75365 1.75502 1.75868 1.76778 Beta virt. eigenvalues -- 1.77910 1.79186 1.79511 1.79667 1.80610 Beta virt. eigenvalues -- 1.81038 1.81532 1.82207 1.83156 1.83989 Beta virt. eigenvalues -- 1.84692 1.85363 1.86700 1.87048 1.89363 Beta virt. eigenvalues -- 1.90051 1.90671 1.90951 1.92183 1.93088 Beta virt. eigenvalues -- 1.94067 1.94673 1.95244 1.96247 1.96891 Beta virt. eigenvalues -- 1.97459 1.98171 1.99813 2.01442 2.02373 Beta virt. eigenvalues -- 2.02820 2.03884 2.04333 2.05862 2.07139 Beta virt. eigenvalues -- 2.07723 2.09267 2.09709 2.10260 2.11345 Beta virt. eigenvalues -- 2.12554 2.12840 2.13967 2.14342 2.15486 Beta virt. eigenvalues -- 2.16945 2.17201 2.18426 2.19201 2.19807 Beta virt. eigenvalues -- 2.20853 2.22818 2.23392 2.24000 2.25829 Beta virt. eigenvalues -- 2.26768 2.27732 2.28567 2.31347 2.31859 Beta virt. eigenvalues -- 2.34038 2.34851 2.36312 2.36972 2.38118 Beta virt. eigenvalues -- 2.38628 2.41448 2.42418 2.43930 2.44589 Beta virt. eigenvalues -- 2.45546 2.46466 2.47790 2.50419 2.51115 Beta virt. eigenvalues -- 2.52405 2.55442 2.58451 2.59136 2.59978 Beta virt. eigenvalues -- 2.60712 2.64569 2.65715 2.67210 2.68071 Beta virt. eigenvalues -- 2.69745 2.72870 2.73261 2.75533 2.76729 Beta virt. eigenvalues -- 2.77478 2.79418 2.81163 2.84184 2.86155 Beta virt. eigenvalues -- 2.87717 2.89779 2.91230 2.92977 2.94340 Beta virt. eigenvalues -- 2.96904 2.97511 2.99004 3.01021 3.02333 Beta virt. eigenvalues -- 3.04868 3.05638 3.06401 3.10907 3.14079 Beta virt. eigenvalues -- 3.14598 3.15614 3.18024 3.22006 3.22281 Beta virt. eigenvalues -- 3.24680 3.26312 3.26715 3.29488 3.31009 Beta virt. eigenvalues -- 3.31947 3.34195 3.35221 3.35402 3.38036 Beta virt. eigenvalues -- 3.38160 3.39437 3.42623 3.43628 3.43740 Beta virt. eigenvalues -- 3.44703 3.46168 3.47008 3.47303 3.49346 Beta virt. eigenvalues -- 3.50110 3.51349 3.52791 3.53394 3.54631 Beta virt. eigenvalues -- 3.56193 3.57613 3.57838 3.58240 3.58929 Beta virt. eigenvalues -- 3.59643 3.61702 3.62319 3.63639 3.64852 Beta virt. eigenvalues -- 3.65617 3.67052 3.67905 3.68677 3.69034 Beta virt. eigenvalues -- 3.70075 3.70614 3.72284 3.72723 3.73352 Beta virt. eigenvalues -- 3.74513 3.74692 3.76254 3.77449 3.79439 Beta virt. eigenvalues -- 3.81523 3.83782 3.84991 3.85312 3.86747 Beta virt. eigenvalues -- 3.89039 3.89678 3.90280 3.91014 3.91889 Beta virt. eigenvalues -- 3.93852 3.94126 3.95623 3.95935 3.96703 Beta virt. eigenvalues -- 3.97313 3.99107 3.99866 4.00817 4.02415 Beta virt. eigenvalues -- 4.03786 4.04707 4.04861 4.06888 4.07477 Beta virt. eigenvalues -- 4.08404 4.10128 4.11238 4.13769 4.14648 Beta virt. eigenvalues -- 4.16484 4.17075 4.17687 4.18445 4.20225 Beta virt. eigenvalues -- 4.21861 4.24333 4.24499 4.25543 4.26265 Beta virt. eigenvalues -- 4.27320 4.29338 4.29843 4.30690 4.32386 Beta virt. eigenvalues -- 4.34727 4.36067 4.37519 4.38411 4.39282 Beta virt. eigenvalues -- 4.42651 4.43555 4.45611 4.46879 4.48288 Beta virt. eigenvalues -- 4.50587 4.51693 4.53607 4.53917 4.54520 Beta virt. eigenvalues -- 4.55417 4.57014 4.58075 4.59030 4.59891 Beta virt. eigenvalues -- 4.62215 4.63332 4.63879 4.64701 4.65292 Beta virt. eigenvalues -- 4.66403 4.68846 4.69835 4.70376 4.72915 Beta virt. eigenvalues -- 4.73838 4.75479 4.76716 4.78721 4.79901 Beta virt. eigenvalues -- 4.82018 4.82978 4.84336 4.85959 4.87475 Beta virt. eigenvalues -- 4.88867 4.90739 4.92258 4.93554 4.94624 Beta virt. eigenvalues -- 4.95542 4.96867 4.99050 5.00647 5.03776 Beta virt. eigenvalues -- 5.04043 5.04485 5.07323 5.08935 5.09546 Beta virt. eigenvalues -- 5.10036 5.11970 5.12760 5.13562 5.14591 Beta virt. eigenvalues -- 5.17354 5.19213 5.19771 5.20983 5.21202 Beta virt. eigenvalues -- 5.24038 5.25841 5.27392 5.28902 5.30850 Beta virt. eigenvalues -- 5.31690 5.33309 5.35621 5.36149 5.37657 Beta virt. eigenvalues -- 5.38017 5.40444 5.41734 5.42990 5.44892 Beta virt. eigenvalues -- 5.46199 5.49752 5.50708 5.52030 5.53354 Beta virt. eigenvalues -- 5.54826 5.56141 5.58807 5.62272 5.63629 Beta virt. eigenvalues -- 5.64493 5.68737 5.71704 5.76328 5.80378 Beta virt. eigenvalues -- 5.80875 5.82597 5.86077 5.87041 5.87663 Beta virt. eigenvalues -- 5.91394 5.94232 5.94999 5.96708 5.98497 Beta virt. eigenvalues -- 6.00777 6.02938 6.06588 6.08883 6.10870 Beta virt. eigenvalues -- 6.13027 6.16258 6.27705 6.35416 6.38966 Beta virt. eigenvalues -- 6.40512 6.46250 6.51315 6.52930 6.57874 Beta virt. eigenvalues -- 6.58500 6.59953 6.61189 6.63657 6.65605 Beta virt. eigenvalues -- 6.66328 6.70339 6.73227 6.76255 6.77281 Beta virt. eigenvalues -- 6.78681 6.81953 6.86550 6.96172 7.01863 Beta virt. eigenvalues -- 7.03132 7.07073 7.09697 7.10703 7.14588 Beta virt. eigenvalues -- 7.16428 7.20244 7.20572 7.21835 7.32596 Beta virt. eigenvalues -- 7.34184 7.44760 7.47702 7.50592 7.59503 Beta virt. eigenvalues -- 7.63296 7.69096 7.85646 7.93313 8.05733 Beta virt. eigenvalues -- 8.11462 8.35866 8.51575 14.49750 15.87435 Beta virt. eigenvalues -- 16.44944 17.46660 17.67275 18.11886 18.44273 Beta virt. eigenvalues -- 19.14887 19.74290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.204986 0.448218 0.497531 0.430826 -0.933871 0.045123 2 H 0.448218 0.380948 -0.005127 -0.007941 -0.061221 0.008163 3 H 0.497531 -0.005127 0.394581 0.008094 -0.107784 -0.036917 4 H 0.430826 -0.007941 0.008094 0.378028 -0.051402 0.000766 5 C -0.933871 -0.061221 -0.107784 -0.051402 6.617550 -0.630081 6 C 0.045123 0.008163 -0.036917 0.000766 -0.630081 7.104001 7 H 0.025186 -0.011775 0.011960 0.002344 0.111208 -0.036823 8 H -0.106439 -0.001335 -0.029845 -0.004218 -0.119639 0.600824 9 C -0.079063 -0.002728 0.003051 0.003012 0.246595 -0.339480 10 H 0.000618 0.000402 0.001261 -0.001513 0.056927 -0.104071 11 C -0.005896 0.002037 -0.003457 -0.000833 -0.043359 -0.043702 12 H 0.000103 0.000027 -0.000268 0.000017 -0.004574 -0.009345 13 H 0.001004 0.000110 -0.000286 0.000000 -0.010368 0.003496 14 H 0.000299 -0.000001 -0.000010 0.000271 -0.000253 -0.013417 15 C -0.113062 -0.015980 0.002059 -0.026174 -0.524766 0.017584 16 H 0.033428 -0.000689 0.003452 0.001205 -0.161251 -0.006315 17 H -0.026040 0.000710 -0.002215 -0.005751 0.077872 0.001849 18 H -0.038884 -0.001950 -0.004019 -0.007039 -0.056735 0.019859 19 O 0.057095 -0.001725 0.016892 0.007769 -0.622427 0.174301 20 O 0.004739 0.001360 -0.002970 0.000116 -0.050609 0.135880 21 O 0.002623 -0.000204 0.000457 -0.000397 -0.033413 0.074861 22 H -0.000470 0.000090 -0.000031 0.000057 0.009623 -0.025491 7 8 9 10 11 12 1 C 0.025186 -0.106439 -0.079063 0.000618 -0.005896 0.000103 2 H -0.011775 -0.001335 -0.002728 0.000402 0.002037 0.000027 3 H 0.011960 -0.029845 0.003051 0.001261 -0.003457 -0.000268 4 H 0.002344 -0.004218 0.003012 -0.001513 -0.000833 0.000017 5 C 0.111208 -0.119639 0.246595 0.056927 -0.043359 -0.004574 6 C -0.036823 0.600824 -0.339480 -0.104071 -0.043702 -0.009345 7 H 0.625757 -0.113138 0.040944 0.018852 -0.016051 -0.000793 8 H -0.113138 0.554074 -0.099217 0.001348 -0.007985 -0.002402 9 C 0.040944 -0.099217 6.073681 0.221871 -0.277861 -0.036545 10 H 0.018852 0.001348 0.221871 0.507561 -0.087850 -0.000967 11 C -0.016051 -0.007985 -0.277861 -0.087850 6.338122 0.410516 12 H -0.000793 -0.002402 -0.036545 -0.000967 0.410516 0.358913 13 H 0.000064 -0.001384 -0.076411 -0.018518 0.477475 -0.000268 14 H -0.003700 -0.005338 -0.006114 -0.012216 0.400165 0.007533 15 C 0.023770 0.034629 -0.067408 -0.011675 -0.003197 -0.000599 16 H 0.011305 -0.002728 -0.040493 -0.006247 -0.002808 -0.000363 17 H -0.022412 0.006790 0.012573 0.003158 0.000630 -0.000144 18 H -0.000959 0.002665 -0.001593 -0.002231 0.000534 0.000073 19 O -0.012982 0.018835 0.063460 0.058796 -0.001365 -0.000677 20 O -0.009398 0.013612 -0.270604 -0.010250 -0.002146 0.000370 21 O -0.048890 0.015708 -0.360157 -0.003940 -0.005065 -0.008142 22 H -0.010710 -0.002054 0.030618 0.025386 -0.013400 0.008539 13 14 15 16 17 18 1 C 0.001004 0.000299 -0.113062 0.033428 -0.026040 -0.038884 2 H 0.000110 -0.000001 -0.015980 -0.000689 0.000710 -0.001950 3 H -0.000286 -0.000010 0.002059 0.003452 -0.002215 -0.004019 4 H 0.000000 0.000271 -0.026174 0.001205 -0.005751 -0.007039 5 C -0.010368 -0.000253 -0.524766 -0.161251 0.077872 -0.056735 6 C 0.003496 -0.013417 0.017584 -0.006315 0.001849 0.019859 7 H 0.000064 -0.003700 0.023770 0.011305 -0.022412 -0.000959 8 H -0.001384 -0.005338 0.034629 -0.002728 0.006790 0.002665 9 C -0.076411 -0.006114 -0.067408 -0.040493 0.012573 -0.001593 10 H -0.018518 -0.012216 -0.011675 -0.006247 0.003158 -0.002231 11 C 0.477475 0.400165 -0.003197 -0.002808 0.000630 0.000534 12 H -0.000268 0.007533 -0.000599 -0.000363 -0.000144 0.000073 13 H 0.405017 -0.002176 0.001016 0.000000 0.000019 -0.000030 14 H -0.002176 0.338977 -0.001395 -0.000668 -0.000063 -0.000022 15 C 0.001016 -0.001395 6.718698 0.439766 0.346135 0.472459 16 H 0.000000 -0.000668 0.439766 0.397316 -0.026860 0.007197 17 H 0.000019 -0.000063 0.346135 -0.026860 0.382893 0.009694 18 H -0.000030 -0.000022 0.472459 0.007197 0.009694 0.366581 19 O 0.000113 0.001351 0.099679 0.012234 -0.010127 -0.014523 20 O -0.000062 0.000972 -0.038360 0.016721 -0.005432 0.005860 21 O -0.003992 0.007622 0.010201 0.018642 -0.002573 0.002045 22 H -0.005477 -0.002082 -0.003638 -0.007959 0.001348 -0.000666 19 20 21 22 1 C 0.057095 0.004739 0.002623 -0.000470 2 H -0.001725 0.001360 -0.000204 0.000090 3 H 0.016892 -0.002970 0.000457 -0.000031 4 H 0.007769 0.000116 -0.000397 0.000057 5 C -0.622427 -0.050609 -0.033413 0.009623 6 C 0.174301 0.135880 0.074861 -0.025491 7 H -0.012982 -0.009398 -0.048890 -0.010710 8 H 0.018835 0.013612 0.015708 -0.002054 9 C 0.063460 -0.270604 -0.360157 0.030618 10 H 0.058796 -0.010250 -0.003940 0.025386 11 C -0.001365 -0.002146 -0.005065 -0.013400 12 H -0.000677 0.000370 -0.008142 0.008539 13 H 0.000113 -0.000062 -0.003992 -0.005477 14 H 0.001351 0.000972 0.007622 -0.002082 15 C 0.099679 -0.038360 0.010201 -0.003638 16 H 0.012234 0.016721 0.018642 -0.007959 17 H -0.010127 -0.005432 -0.002573 0.001348 18 H -0.014523 0.005860 0.002045 -0.000666 19 O 9.051883 -0.286695 0.012189 -0.000833 20 O -0.286695 9.070708 0.008590 -0.006407 21 O 0.012189 0.008590 8.865623 0.129480 22 H -0.000833 -0.006407 0.129480 0.820456 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022956 -0.004384 0.002366 0.003400 -0.031199 0.009688 2 H -0.004384 0.000474 0.000372 -0.000706 0.006481 -0.002856 3 H 0.002366 0.000372 0.000424 -0.000613 -0.004811 0.002251 4 H 0.003400 -0.000706 -0.000613 0.000848 -0.006181 0.001997 5 C -0.031199 0.006481 -0.004811 -0.006181 0.097299 -0.025813 6 C 0.009688 -0.002856 0.002251 0.001997 -0.025813 0.047486 7 H -0.000413 0.000625 -0.000539 -0.000181 0.003410 0.006532 8 H 0.001089 -0.000650 0.000196 0.000464 -0.012350 0.010392 9 C -0.016819 0.001088 -0.001772 -0.001514 0.023459 -0.116883 10 H -0.001187 -0.000032 -0.000242 -0.000076 -0.004117 -0.008510 11 C -0.000086 -0.000106 0.000191 0.000016 0.008734 0.002639 12 H -0.000387 -0.000014 -0.000029 -0.000026 0.000525 -0.000630 13 H 0.000323 -0.000002 0.000043 0.000025 0.000579 0.000795 14 H -0.000359 0.000038 -0.000069 -0.000049 0.001513 -0.000529 15 C 0.002023 -0.000115 -0.000055 0.000029 -0.004910 0.020704 16 H 0.000795 0.000017 0.000091 -0.000021 -0.004568 -0.000536 17 H -0.000430 -0.000082 0.000103 -0.000027 0.000851 -0.000653 18 H -0.000631 0.000051 -0.000077 -0.000223 0.000650 0.000865 19 O 0.003028 -0.000367 -0.000150 0.001919 -0.009880 -0.019486 20 O 0.008236 -0.000329 0.000901 0.000447 -0.001870 0.045666 21 O 0.000739 -0.000049 0.000023 0.000052 -0.003330 0.015699 22 H -0.000126 0.000010 -0.000008 -0.000010 -0.000035 0.000743 7 8 9 10 11 12 1 C -0.000413 0.001089 -0.016819 -0.001187 -0.000086 -0.000387 2 H 0.000625 -0.000650 0.001088 -0.000032 -0.000106 -0.000014 3 H -0.000539 0.000196 -0.001772 -0.000242 0.000191 -0.000029 4 H -0.000181 0.000464 -0.001514 -0.000076 0.000016 -0.000026 5 C 0.003410 -0.012350 0.023459 -0.004117 0.008734 0.000525 6 C 0.006532 0.010392 -0.116883 -0.008510 0.002639 -0.000630 7 H 0.003603 -0.000631 -0.004915 -0.001190 0.005254 0.000501 8 H -0.000631 0.001541 -0.005861 -0.002369 -0.002488 -0.000522 9 C -0.004915 -0.005861 0.791497 0.042077 -0.010453 -0.000604 10 H -0.001190 -0.002369 0.042077 -0.091784 0.013820 -0.001225 11 C 0.005254 -0.002488 -0.010453 0.013820 -0.003657 0.007729 12 H 0.000501 -0.000522 -0.000604 -0.001225 0.007729 0.009032 13 H -0.000019 0.000399 -0.008268 0.002040 -0.002620 -0.003337 14 H 0.000279 -0.000272 0.002883 0.001614 -0.002709 0.001566 15 C -0.003070 0.001611 -0.025496 -0.003223 0.001423 -0.000219 16 H -0.000022 0.000335 0.000408 -0.000367 0.000326 -0.000109 17 H 0.000058 -0.000321 0.000659 -0.000048 -0.000149 0.000004 18 H -0.000364 0.000166 0.000400 -0.000305 -0.000072 0.000010 19 O 0.000979 -0.002265 0.050774 0.005956 -0.002006 0.000147 20 O -0.001350 0.007249 -0.174351 -0.057091 0.000216 -0.000329 21 O 0.000229 0.001090 -0.061547 0.001950 -0.002564 0.001048 22 H 0.000404 -0.000219 -0.005054 -0.001046 0.003482 -0.000038 13 14 15 16 17 18 1 C 0.000323 -0.000359 0.002023 0.000795 -0.000430 -0.000631 2 H -0.000002 0.000038 -0.000115 0.000017 -0.000082 0.000051 3 H 0.000043 -0.000069 -0.000055 0.000091 0.000103 -0.000077 4 H 0.000025 -0.000049 0.000029 -0.000021 -0.000027 -0.000223 5 C 0.000579 0.001513 -0.004910 -0.004568 0.000851 0.000650 6 C 0.000795 -0.000529 0.020704 -0.000536 -0.000653 0.000865 7 H -0.000019 0.000279 -0.003070 -0.000022 0.000058 -0.000364 8 H 0.000399 -0.000272 0.001611 0.000335 -0.000321 0.000166 9 C -0.008268 0.002883 -0.025496 0.000408 0.000659 0.000400 10 H 0.002040 0.001614 -0.003223 -0.000367 -0.000048 -0.000305 11 C -0.002620 -0.002709 0.001423 0.000326 -0.000149 -0.000072 12 H -0.003337 0.001566 -0.000219 -0.000109 0.000004 0.000010 13 H 0.006631 0.000922 0.000334 0.000155 -0.000031 -0.000015 14 H 0.000922 -0.001225 -0.000101 -0.000023 0.000028 -0.000010 15 C 0.000334 -0.000101 -0.002280 0.002076 -0.000483 -0.000625 16 H 0.000155 -0.000023 0.002076 0.001715 0.000128 -0.000278 17 H -0.000031 0.000028 -0.000483 0.000128 -0.000732 0.000612 18 H -0.000015 -0.000010 -0.000625 -0.000278 0.000612 0.000603 19 O -0.001033 -0.000021 -0.005198 0.001825 -0.000721 -0.001879 20 O 0.003057 -0.000834 0.009827 -0.002794 0.000768 0.001123 21 O -0.000351 -0.000576 0.004214 -0.000130 -0.000102 0.000005 22 H 0.000847 0.000176 0.000090 0.000056 -0.000008 -0.000011 19 20 21 22 1 C 0.003028 0.008236 0.000739 -0.000126 2 H -0.000367 -0.000329 -0.000049 0.000010 3 H -0.000150 0.000901 0.000023 -0.000008 4 H 0.001919 0.000447 0.000052 -0.000010 5 C -0.009880 -0.001870 -0.003330 -0.000035 6 C -0.019486 0.045666 0.015699 0.000743 7 H 0.000979 -0.001350 0.000229 0.000404 8 H -0.002265 0.007249 0.001090 -0.000219 9 C 0.050774 -0.174351 -0.061547 -0.005054 10 H 0.005956 -0.057091 0.001950 -0.001046 11 C -0.002006 0.000216 -0.002564 0.003482 12 H 0.000147 -0.000329 0.001048 -0.000038 13 H -0.001033 0.003057 -0.000351 0.000847 14 H -0.000021 -0.000834 -0.000576 0.000176 15 C -0.005198 0.009827 0.004214 0.000090 16 H 0.001825 -0.002794 -0.000130 0.000056 17 H -0.000721 0.000768 -0.000102 -0.000008 18 H -0.001879 0.001123 0.000005 -0.000011 19 O 0.110941 -0.057795 -0.002578 -0.000221 20 O -0.057795 0.630528 0.012370 0.000197 21 O -0.002578 0.012370 0.104993 0.007861 22 H -0.000221 0.000197 0.007861 -0.010091 Mulliken charges and spin densities: 1 2 1 C -1.448053 -0.001380 2 H 0.268609 -0.000537 3 H 0.253592 -0.001403 4 H 0.272763 -0.000430 5 C 2.291978 0.034437 6 C -0.941065 -0.010439 7 H 0.416241 0.009180 8 H 0.247239 -0.003417 9 C 0.961868 0.479706 10 H 0.363296 -0.105356 11 C -1.114507 0.016921 12 H 0.278994 0.013091 13 H 0.230658 0.000474 14 H 0.290265 0.002241 15 C -1.359741 -0.003442 16 H 0.315116 -0.000921 17 H 0.257946 -0.000576 18 H 0.241686 -0.000005 19 O -0.623245 0.071968 20 O -0.575996 0.423841 21 O -0.681267 0.079044 22 H 0.053622 -0.002998 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.653089 -0.003749 5 C 2.291978 0.034437 6 C -0.277585 -0.004676 9 C 0.961868 0.479706 11 C -0.314591 0.032727 15 C -0.544993 -0.004944 19 O -0.623245 0.071968 20 O -0.212699 0.318485 21 O -0.627645 0.076047 APT charges: 1 1 C 0.025469 2 H 0.000201 3 H -0.001162 4 H -0.001404 5 C 0.444204 6 C -0.138779 7 H 0.021792 8 H -0.009032 9 C 0.795801 10 H -0.250980 11 C -0.028585 12 H -0.037131 13 H -0.010138 14 H 0.019407 15 C -0.028220 16 H 0.020779 17 H 0.002548 18 H -0.002963 19 O -0.465089 20 O 0.083147 21 O -0.720195 22 H 0.280331 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023104 5 C 0.444204 6 C -0.126019 9 C 0.795801 11 C -0.056447 15 C -0.007855 19 O -0.465089 20 O -0.167833 21 O -0.439865 Electronic spatial extent (au): = 1282.1025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8231 Y= -0.1846 Z= -2.4334 Tot= 3.0462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5599 YY= -56.4300 ZZ= -61.4862 XY= -0.2384 XZ= 4.0746 YZ= 2.7432 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5988 YY= -1.2713 ZZ= -6.3275 XY= -0.2384 XZ= 4.0746 YZ= 2.7432 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.7918 YYY= 0.1870 ZZZ= -4.4657 XYY= 5.1435 XXY= 8.5419 XXZ= 7.6795 XZZ= 1.9893 YZZ= 2.2578 YYZ= 3.9811 XYZ= 2.4952 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -910.9867 YYYY= -347.9747 ZZZZ= -344.4917 XXXY= 39.0984 XXXZ= 3.5180 YYYX= 18.6940 YYYZ= 1.1409 ZZZX= -2.0560 ZZZY= -3.7150 XXYY= -210.9271 XXZZ= -220.1798 YYZZ= -116.9594 XXYZ= 9.1032 YYXZ= 4.0554 ZZXY= -1.0140 N-N= 5.190517772238D+02 E-N=-2.118567479720D+03 KE= 4.593027874585D+02 Exact polarizability: 116.607 1.088 84.239 -6.516 0.872 89.207 Approx polarizability: 108.650 5.336 92.505 -5.858 -0.333 103.495 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00188 -2.11327 -0.75407 -0.70491 2 H(1) -0.00020 -0.91305 -0.32580 -0.30456 3 H(1) -0.00003 -0.12887 -0.04598 -0.04299 4 H(1) -0.00005 -0.22074 -0.07876 -0.07363 5 C(13) -0.00108 -1.21112 -0.43216 -0.40399 6 C(13) 0.01313 14.76555 5.26871 4.92526 7 H(1) 0.01013 45.26813 16.15279 15.09982 8 H(1) 0.00054 2.40066 0.85661 0.80077 9 C(13) 0.08732 98.16273 35.02690 32.74356 10 H(1) -0.01570 -70.17922 -25.04169 -23.40927 11 C(13) 0.01075 12.08540 4.31237 4.03126 12 H(1) 0.01151 51.44797 18.35791 17.16120 13 H(1) 0.00186 8.31886 2.96838 2.77487 14 H(1) 0.00066 2.95360 1.05392 0.98521 15 C(13) 0.00056 0.63350 0.22605 0.21131 16 H(1) -0.00007 -0.29676 -0.10589 -0.09899 17 H(1) -0.00015 -0.66327 -0.23667 -0.22124 18 H(1) 0.00041 1.82671 0.65181 0.60932 19 O(17) 0.02059 -12.47863 -4.45269 -4.16242 20 O(17) 0.04369 -26.48456 -9.45035 -8.83430 21 O(17) 0.00813 -4.92661 -1.75794 -1.64334 22 H(1) -0.00069 -3.08178 -1.09966 -1.02797 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001233 -0.002358 0.001126 2 Atom 0.001378 -0.002028 0.000650 3 Atom 0.000913 -0.000787 -0.000126 4 Atom 0.003099 -0.002299 -0.000800 5 Atom 0.014357 -0.028182 0.013825 6 Atom -0.009189 -0.014935 0.024124 7 Atom -0.002497 -0.002964 0.005461 8 Atom -0.002963 0.000588 0.002375 9 Atom -0.213814 -0.296381 0.510194 10 Atom 0.016768 -0.111209 0.094441 11 Atom 0.014271 0.002731 -0.017002 12 Atom 0.001005 -0.001601 0.000596 13 Atom 0.010872 -0.005992 -0.004880 14 Atom -0.003928 0.009680 -0.005752 15 Atom -0.000676 0.003663 -0.002987 16 Atom -0.001460 0.004584 -0.003123 17 Atom 0.000427 -0.000313 -0.000114 18 Atom 0.002321 -0.000121 -0.002200 19 Atom 0.232758 -0.171588 -0.061170 20 Atom 0.554730 -0.873969 0.319239 21 Atom -0.072413 -0.226747 0.299159 22 Atom 0.016313 -0.008591 -0.007722 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001346 0.002804 0.001298 2 Atom 0.000602 0.002411 0.000483 3 Atom 0.002663 0.002116 0.002036 4 Atom 0.000833 0.002384 0.000227 5 Atom -0.001706 -0.025200 0.002224 6 Atom -0.000272 -0.000030 0.013550 7 Atom 0.000495 0.005158 -0.001197 8 Atom 0.004674 0.002847 0.006250 9 Atom -0.029906 -0.261493 0.094467 10 Atom 0.002633 -0.150701 -0.000292 11 Atom -0.027190 -0.010005 0.008141 12 Atom -0.005594 -0.004458 0.002074 13 Atom -0.005402 0.003314 -0.001294 14 Atom -0.007300 -0.001165 -0.001053 15 Atom -0.006750 0.002629 -0.003741 16 Atom -0.005252 0.000139 -0.004007 17 Atom -0.002648 0.001852 -0.002268 18 Atom -0.003968 0.001355 -0.001649 19 Atom -0.204309 -0.278870 0.078274 20 Atom -0.375872 -1.411219 0.354467 21 Atom -0.009784 -0.255346 0.026470 22 Atom 0.013756 0.004810 0.001948 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.385 -0.137 -0.128 -0.1966 0.9647 -0.1754 1 C(13) Bbb -0.0016 -0.218 -0.078 -0.073 -0.6975 -0.0119 0.7165 Bcc 0.0045 0.603 0.215 0.201 0.6891 0.2632 0.6751 Baa -0.0021 -1.139 -0.407 -0.380 -0.1272 0.9900 -0.0616 2 H(1) Bbb -0.0014 -0.760 -0.271 -0.253 -0.6475 -0.0358 0.7613 Bcc 0.0036 1.899 0.678 0.633 0.7514 0.1368 0.6455 Baa -0.0029 -1.524 -0.544 -0.508 -0.4333 0.8505 -0.2982 3 H(1) Bbb -0.0018 -0.952 -0.340 -0.318 -0.6010 -0.0261 0.7988 Bcc 0.0046 2.477 0.884 0.826 0.6716 0.5253 0.5224 Baa -0.0025 -1.308 -0.467 -0.436 -0.2286 0.9530 0.1989 4 H(1) Bbb -0.0019 -1.007 -0.359 -0.336 -0.3770 -0.2750 0.8844 Bcc 0.0043 2.314 0.826 0.772 0.8976 0.1272 0.4221 Baa -0.0283 -3.798 -1.355 -1.267 0.0136 0.9989 -0.0446 5 C(13) Bbb -0.0111 -1.490 -0.532 -0.497 0.7041 0.0221 0.7098 Bcc 0.0394 5.288 1.887 1.764 0.7100 -0.0411 -0.7030 Baa -0.0192 -2.574 -0.918 -0.859 0.0251 0.9541 -0.2985 6 C(13) Bbb -0.0092 -1.232 -0.440 -0.411 0.9997 -0.0231 0.0103 Bcc 0.0284 3.806 1.358 1.270 -0.0029 0.2987 0.9544 Baa -0.0054 -2.895 -1.033 -0.966 0.8213 -0.3744 -0.4303 7 H(1) Bbb -0.0026 -1.407 -0.502 -0.469 0.3695 0.9240 -0.0987 Bcc 0.0081 4.302 1.535 1.435 0.4346 -0.0779 0.8973 Baa -0.0065 -3.475 -1.240 -1.159 0.6877 -0.6789 0.2572 8 H(1) Bbb -0.0034 -1.825 -0.651 -0.609 -0.6191 -0.3634 0.6961 Bcc 0.0099 5.300 1.891 1.768 0.3792 0.6379 0.6703 Baa -0.3073 -41.238 -14.715 -13.755 -0.0313 0.9917 -0.1246 9 C(13) Bbb -0.2983 -40.034 -14.285 -13.354 0.9516 0.0677 0.2998 Bcc 0.6056 81.272 29.000 27.109 -0.3058 0.1092 0.9458 Baa -0.1115 -59.509 -21.234 -19.850 -0.1323 0.9866 -0.0954 10 H(1) Bbb -0.0997 -53.198 -18.982 -17.745 0.7793 0.1630 0.6051 Bcc 0.2112 112.707 40.217 37.595 -0.6126 -0.0057 0.7904 Baa -0.0200 -2.679 -0.956 -0.893 0.1479 -0.1721 0.9739 11 C(13) Bbb -0.0193 -2.589 -0.924 -0.864 0.6361 0.7706 0.0396 Bcc 0.0393 5.268 1.880 1.757 0.7573 -0.6136 -0.2235 Baa -0.0063 -3.365 -1.201 -1.123 0.6747 0.7031 0.2245 12 H(1) Bbb -0.0021 -1.120 -0.400 -0.374 0.2586 -0.5101 0.8203 Bcc 0.0084 4.486 1.601 1.496 0.6913 -0.4954 -0.5260 Baa -0.0076 -4.066 -1.451 -1.356 0.2534 0.9564 0.1454 13 H(1) Bbb -0.0055 -2.951 -1.053 -0.984 -0.2250 -0.0879 0.9704 Bcc 0.0132 7.017 2.504 2.341 0.9409 -0.2786 0.1929 Baa -0.0081 -4.304 -1.536 -1.435 0.7648 0.3469 0.5429 14 H(1) Bbb -0.0048 -2.563 -0.914 -0.855 -0.5075 -0.1948 0.8394 Bcc 0.0129 6.866 2.450 2.290 -0.3969 0.9175 -0.0271 Baa -0.0056 -0.752 -0.268 -0.251 0.7927 0.6056 0.0695 15 C(13) Bbb -0.0046 -0.613 -0.219 -0.205 -0.2519 0.2216 0.9421 Bcc 0.0102 1.365 0.487 0.455 -0.5551 0.7643 -0.3282 Baa -0.0062 -3.289 -1.174 -1.097 0.5555 0.5149 0.6530 16 H(1) Bbb -0.0025 -1.355 -0.484 -0.452 0.7043 0.1262 -0.6986 Bcc 0.0087 4.644 1.657 1.549 -0.4421 0.8479 -0.2925 Baa -0.0028 -1.505 -0.537 -0.502 0.4493 0.8118 0.3730 17 H(1) Bbb -0.0017 -0.915 -0.327 -0.305 -0.6479 0.0086 0.7617 Bcc 0.0045 2.420 0.864 0.807 0.6151 -0.5839 0.5299 Baa -0.0034 -1.827 -0.652 -0.609 0.3686 0.7301 0.5754 18 H(1) Bbb -0.0024 -1.262 -0.450 -0.421 -0.5214 -0.3500 0.7782 Bcc 0.0058 3.089 1.102 1.030 0.7696 -0.5869 0.2516 Baa -0.2738 19.811 7.069 6.608 0.5299 0.7340 0.4248 19 O(17) Bbb -0.1994 14.429 5.149 4.813 0.2136 -0.6003 0.7707 Bcc 0.4732 -34.240 -12.218 -11.421 0.8207 -0.3177 -0.4748 Baa -0.9820 71.060 25.356 23.703 0.5586 -0.4142 0.7186 20 O(17) Bbb -0.9656 69.874 24.933 23.307 0.4054 0.8922 0.1991 Bcc 1.9477 -140.934 -50.289 -47.010 0.7236 -0.1801 -0.6663 Baa -0.2284 16.524 5.896 5.512 -0.0928 0.9912 -0.0947 21 O(17) Bbb -0.2020 14.616 5.215 4.875 0.8866 0.1256 0.4451 Bcc 0.4304 -31.140 -11.111 -10.387 -0.4531 0.0426 0.8905 Baa -0.0147 -7.842 -2.798 -2.616 -0.4089 0.9122 0.0272 22 H(1) Bbb -0.0086 -4.581 -1.635 -1.528 -0.1396 -0.0920 0.9859 Bcc 0.0233 12.423 4.433 4.144 0.9019 0.3993 0.1650 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1805.2287 -5.6737 -0.4198 -0.0006 0.0004 0.0009 Low frequencies --- 5.7213 83.4310 119.1938 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 28.6452818 13.5654284 19.2934237 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 -- -1805.2286 83.4215 119.1927 Red. masses -- 1.1272 2.9145 3.5730 Frc consts -- 2.1643 0.0120 0.0299 IR Inten -- 1348.1104 1.8593 2.6620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.07 0.00 -0.05 0.13 -0.04 2 1 0.00 0.00 0.00 -0.01 0.07 0.00 -0.05 0.24 -0.01 3 1 0.00 0.00 0.00 -0.10 0.06 0.01 -0.13 0.11 -0.14 4 1 0.00 0.00 0.00 -0.02 0.13 -0.01 -0.02 0.15 0.00 5 6 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.01 6 6 0.00 0.00 0.01 0.01 -0.16 0.06 0.00 -0.08 0.00 7 1 0.01 0.01 0.00 0.03 -0.32 -0.03 -0.02 -0.18 -0.05 8 1 0.01 0.00 0.01 -0.02 -0.19 0.25 0.01 -0.10 0.13 9 6 0.02 0.01 -0.06 0.00 -0.07 0.02 -0.02 0.06 -0.03 10 1 -0.68 0.02 0.73 0.02 -0.16 0.04 -0.04 0.12 -0.04 11 6 0.00 0.00 0.01 0.14 0.08 -0.13 0.01 0.10 0.22 12 1 -0.01 0.01 0.00 0.11 0.23 -0.16 0.08 -0.08 0.27 13 1 0.01 0.00 0.00 0.14 0.15 -0.15 -0.05 0.25 0.21 14 1 0.00 0.00 0.00 0.30 0.00 -0.19 0.01 0.16 0.38 15 6 0.00 0.00 0.00 0.12 0.03 -0.09 0.13 0.01 0.10 16 1 -0.01 0.00 0.00 0.08 -0.04 0.08 0.15 -0.08 0.17 17 1 0.00 0.00 0.00 0.37 0.03 -0.13 0.19 0.09 0.12 18 1 0.00 0.00 0.00 0.01 0.11 -0.28 0.12 0.03 0.08 19 8 -0.02 -0.01 -0.02 -0.08 0.06 0.03 0.00 -0.10 -0.03 20 8 0.06 0.01 -0.01 0.01 -0.04 0.02 -0.02 -0.13 0.02 21 8 -0.01 -0.01 0.01 -0.17 0.00 0.08 -0.05 0.02 -0.24 22 1 0.01 -0.01 -0.01 -0.17 0.07 0.05 -0.06 0.12 -0.27 4 5 6 A A A Frequencies -- 195.5215 222.9643 239.1464 Red. masses -- 1.0758 1.2967 1.0964 Frc consts -- 0.0242 0.0380 0.0369 IR Inten -- 0.0405 1.1996 0.1161 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.06 0.01 0.07 0.02 -0.02 0.00 2 1 -0.17 0.20 0.08 -0.33 0.20 0.16 0.26 -0.31 -0.11 3 1 0.17 -0.01 -0.27 0.03 0.01 -0.17 -0.10 -0.02 0.35 4 1 0.06 -0.27 0.19 0.04 -0.17 0.34 -0.07 0.23 -0.26 5 6 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.01 6 6 0.00 0.02 0.01 0.00 0.00 -0.06 -0.02 0.02 -0.01 7 1 0.00 0.01 0.01 -0.01 0.04 -0.04 -0.03 0.04 0.01 8 1 0.00 0.02 0.01 0.00 0.01 -0.10 -0.03 0.03 -0.03 9 6 0.00 0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.00 -0.02 10 1 0.01 0.01 0.00 0.00 -0.02 -0.04 0.01 -0.01 -0.02 11 6 -0.02 -0.02 0.00 0.01 0.02 0.06 -0.01 0.01 0.01 12 1 -0.07 -0.08 -0.01 0.35 0.30 0.15 0.25 0.25 0.08 13 1 0.01 -0.02 -0.05 -0.21 -0.12 0.41 -0.17 -0.14 0.30 14 1 -0.04 0.01 0.06 -0.06 -0.10 -0.31 -0.08 -0.08 -0.30 15 6 -0.03 0.00 -0.01 0.03 0.00 -0.04 -0.02 0.01 0.01 16 1 -0.21 -0.07 0.42 0.06 0.00 -0.11 -0.11 -0.03 0.23 17 1 0.44 0.10 -0.06 -0.04 -0.03 -0.03 0.22 0.06 -0.02 18 1 -0.30 -0.02 -0.40 0.07 0.03 0.02 -0.16 0.00 -0.19 19 8 -0.01 0.02 0.01 0.03 -0.01 -0.03 -0.01 0.01 0.01 20 8 0.02 -0.01 0.01 0.02 0.01 -0.03 0.03 -0.03 0.01 21 8 0.02 0.00 -0.02 -0.01 0.00 0.04 0.01 -0.01 -0.03 22 1 0.03 -0.01 -0.03 -0.04 -0.01 0.10 0.02 -0.01 -0.05 7 8 9 A A A Frequencies -- 254.4000 280.8498 306.2259 Red. masses -- 2.1599 3.6291 2.8190 Frc consts -- 0.0824 0.1687 0.1557 IR Inten -- 2.2577 4.5344 9.9428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.12 0.01 0.04 -0.06 -0.03 -0.04 0.02 2 1 -0.04 -0.27 0.05 0.15 0.00 -0.09 -0.04 -0.05 0.02 3 1 -0.14 -0.03 0.39 -0.10 0.02 0.00 -0.06 -0.05 0.03 4 1 -0.02 0.17 0.09 -0.02 0.16 -0.17 -0.01 -0.01 0.05 5 6 0.02 0.00 -0.04 0.04 -0.04 -0.02 0.00 -0.09 0.01 6 6 0.00 0.04 -0.08 0.00 -0.05 -0.07 0.00 0.00 0.03 7 1 -0.01 0.11 -0.04 0.02 -0.01 -0.05 -0.03 0.02 0.03 8 1 0.03 0.06 -0.15 -0.03 -0.04 -0.11 0.11 0.01 0.01 9 6 -0.04 0.04 -0.02 -0.04 -0.07 -0.03 -0.02 0.09 0.04 10 1 0.01 0.00 -0.05 0.01 0.01 -0.02 -0.11 0.14 0.11 11 6 -0.09 -0.01 0.05 -0.04 -0.06 0.03 -0.09 0.04 -0.11 12 1 -0.25 -0.31 0.03 -0.04 -0.14 0.04 -0.13 0.22 -0.15 13 1 0.02 0.09 -0.15 -0.04 -0.03 0.01 -0.05 -0.16 -0.06 14 1 -0.12 0.11 0.35 -0.06 -0.03 0.09 -0.15 -0.02 -0.31 15 6 0.09 0.01 -0.12 0.06 -0.05 0.17 0.20 -0.06 0.00 16 1 0.09 -0.02 -0.06 -0.03 -0.17 0.47 0.27 -0.19 0.04 17 1 0.24 -0.03 -0.16 0.29 0.15 0.21 0.35 -0.04 -0.02 18 1 0.03 0.13 -0.23 -0.07 -0.16 0.01 0.20 0.12 -0.06 19 8 0.06 -0.02 -0.04 0.15 -0.05 -0.03 -0.01 -0.09 0.01 20 8 0.06 -0.09 0.00 -0.01 0.25 -0.09 -0.16 0.09 0.04 21 8 -0.04 0.07 0.08 -0.15 -0.02 0.06 0.08 0.05 0.00 22 1 -0.12 0.08 0.23 -0.33 0.13 0.31 0.33 -0.16 -0.34 10 11 12 A A A Frequencies -- 311.4395 369.2865 376.3306 Red. masses -- 2.4759 1.8571 1.5928 Frc consts -- 0.1415 0.1492 0.1329 IR Inten -- 1.5424 33.3443 55.5404 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 -0.08 0.02 -0.10 0.05 -0.05 0.08 -0.02 2 1 0.18 0.08 -0.05 -0.06 -0.19 0.03 0.02 0.17 0.00 3 1 0.36 -0.03 -0.24 0.16 -0.07 0.13 -0.21 0.06 -0.09 4 1 0.10 -0.30 -0.10 0.03 -0.18 0.09 -0.03 0.19 -0.04 5 6 0.04 0.02 0.03 -0.02 0.02 -0.01 0.01 -0.05 0.03 6 6 -0.01 0.00 0.02 0.00 0.05 -0.04 0.03 -0.01 0.05 7 1 -0.04 -0.01 0.01 -0.01 0.17 0.03 0.00 -0.05 0.03 8 1 -0.01 0.00 0.03 -0.01 0.07 -0.18 0.07 -0.02 0.09 9 6 -0.06 0.02 0.00 0.01 -0.03 -0.02 0.03 0.04 0.02 10 1 0.00 0.01 0.01 -0.08 -0.03 0.00 -0.01 0.07 0.05 11 6 -0.15 -0.06 -0.02 0.06 0.02 -0.01 -0.03 -0.02 -0.04 12 1 -0.07 0.02 0.00 0.04 0.04 -0.02 -0.05 0.08 -0.06 13 1 -0.18 -0.27 0.11 0.07 0.12 -0.07 0.01 -0.14 -0.02 14 1 -0.33 -0.06 -0.19 0.17 0.00 0.03 -0.09 -0.04 -0.15 15 6 0.09 0.04 -0.03 0.08 0.04 0.07 -0.05 -0.06 -0.07 16 1 0.19 0.04 -0.21 0.14 -0.09 0.11 -0.10 0.04 -0.09 17 1 -0.06 -0.03 -0.02 0.10 0.15 0.12 -0.03 -0.17 -0.12 18 1 0.21 0.11 0.12 0.12 0.07 0.12 -0.09 -0.04 -0.13 19 8 0.00 0.05 0.05 -0.11 0.04 -0.01 0.03 -0.05 0.03 20 8 0.06 -0.04 0.08 -0.08 -0.01 -0.01 0.00 0.01 0.03 21 8 -0.13 0.04 -0.04 0.05 -0.05 -0.07 0.07 0.02 -0.06 22 1 -0.24 0.18 0.10 -0.40 0.23 0.58 -0.40 0.32 0.62 13 14 15 A A A Frequencies -- 417.4182 420.6978 486.7449 Red. masses -- 2.3754 2.7307 2.7819 Frc consts -- 0.2439 0.2848 0.3883 IR Inten -- 4.1941 7.9070 16.3607 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.11 0.05 0.06 0.04 -0.03 0.04 0.04 2 1 -0.15 -0.20 0.07 0.05 0.08 0.04 -0.10 0.04 0.05 3 1 0.13 0.01 0.28 0.03 0.06 0.02 -0.20 0.01 0.06 4 1 0.11 -0.01 0.24 0.06 0.07 0.05 0.07 0.21 0.14 5 6 0.06 0.10 -0.08 0.05 0.03 0.03 0.07 -0.07 -0.03 6 6 0.08 -0.06 0.06 0.01 0.12 -0.03 0.14 0.04 -0.03 7 1 0.22 -0.36 -0.11 0.11 0.50 0.18 0.11 0.28 0.11 8 1 0.01 -0.13 0.40 -0.05 0.20 -0.43 0.20 0.10 -0.30 9 6 0.03 0.02 0.07 -0.03 -0.09 0.09 0.13 0.02 0.00 10 1 -0.03 0.06 0.13 -0.06 0.00 0.20 0.02 -0.04 -0.02 11 6 -0.03 -0.05 -0.03 0.07 0.00 -0.01 0.05 -0.13 0.00 12 1 -0.09 0.04 -0.07 -0.02 0.11 -0.06 0.05 -0.25 0.02 13 1 0.02 -0.24 -0.01 0.09 0.08 -0.08 0.09 -0.35 0.06 14 1 -0.14 -0.06 -0.17 0.22 -0.07 -0.03 -0.21 -0.05 -0.03 15 6 -0.06 0.09 0.04 -0.02 0.03 -0.08 0.00 -0.11 0.02 16 1 -0.12 0.13 0.10 -0.08 0.14 -0.12 -0.05 -0.08 0.07 17 1 -0.12 0.18 0.08 0.02 -0.12 -0.15 -0.06 -0.04 0.07 18 1 -0.08 -0.09 0.06 -0.08 0.07 -0.18 0.00 -0.26 0.06 19 8 0.05 -0.02 -0.15 0.09 -0.08 -0.02 -0.14 0.08 0.04 20 8 -0.09 -0.03 0.00 -0.09 0.02 0.13 -0.02 -0.01 -0.03 21 8 -0.03 0.02 -0.04 -0.11 -0.12 -0.08 -0.11 0.10 -0.03 22 1 -0.06 0.13 -0.03 -0.04 -0.01 -0.25 0.03 0.22 -0.31 16 17 18 A A A Frequencies -- 529.1064 565.8291 624.8400 Red. masses -- 3.9129 3.4425 4.5827 Frc consts -- 0.6454 0.6494 1.0542 IR Inten -- 4.3142 2.0519 6.4833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 -0.19 -0.11 -0.12 0.16 0.10 0.11 2 1 0.04 -0.05 -0.01 -0.24 -0.13 -0.12 0.11 0.10 0.12 3 1 0.11 -0.03 -0.01 -0.21 -0.11 -0.10 0.08 0.09 0.13 4 1 -0.12 -0.19 -0.10 -0.17 -0.08 -0.09 0.23 0.19 0.18 5 6 -0.13 0.03 0.13 -0.09 -0.02 -0.14 0.11 -0.03 0.04 6 6 -0.05 0.10 0.20 0.03 0.05 0.09 0.03 0.02 0.11 7 1 -0.07 0.15 0.23 0.29 0.18 0.16 0.08 0.20 0.22 8 1 -0.10 0.12 0.12 0.08 0.08 -0.06 0.07 0.06 -0.09 9 6 0.11 0.00 0.03 -0.02 0.01 0.23 -0.11 0.00 0.15 10 1 0.10 -0.07 -0.04 0.10 0.04 0.18 0.03 -0.08 -0.07 11 6 0.10 -0.11 0.03 -0.02 0.02 0.02 -0.16 0.14 0.02 12 1 0.14 -0.19 0.06 -0.22 0.25 -0.09 -0.31 0.37 -0.08 13 1 0.10 -0.21 0.08 0.10 -0.08 -0.08 -0.09 0.19 -0.09 14 1 -0.04 -0.06 0.02 0.06 -0.06 -0.12 0.03 0.04 -0.07 15 6 0.03 0.12 -0.03 0.03 -0.02 0.01 0.02 -0.10 0.00 16 1 0.14 0.06 -0.17 0.16 -0.26 0.08 -0.08 0.05 0.00 17 1 0.16 -0.10 -0.14 0.03 0.24 0.12 -0.02 -0.18 -0.02 18 1 0.04 0.49 -0.12 0.13 0.00 0.15 -0.04 -0.22 -0.05 19 8 0.01 -0.16 -0.01 0.06 0.10 -0.04 -0.10 0.01 -0.02 20 8 0.01 0.02 -0.23 0.15 -0.01 0.02 0.07 -0.03 -0.29 21 8 -0.06 0.06 -0.02 -0.02 -0.06 -0.05 0.00 -0.12 -0.02 22 1 -0.05 0.22 -0.11 -0.05 0.12 -0.07 -0.02 -0.11 0.01 19 20 21 A A A Frequencies -- 791.5077 875.3116 894.9318 Red. masses -- 3.8609 2.3832 2.9578 Frc consts -- 1.4251 1.0758 1.3957 IR Inten -- 1.4752 6.6704 5.4006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.03 -0.02 -0.03 -0.08 -0.08 -0.08 0.06 2 1 -0.06 -0.06 -0.03 -0.35 -0.17 -0.08 0.35 0.26 0.10 3 1 -0.07 -0.05 -0.04 -0.15 -0.04 0.09 -0.20 -0.11 -0.27 4 1 -0.08 -0.07 -0.05 0.16 0.13 0.19 -0.26 -0.08 -0.27 5 6 0.02 -0.03 0.02 0.05 0.02 -0.07 -0.02 -0.04 0.18 6 6 0.21 -0.14 -0.16 0.09 0.14 0.13 0.16 -0.02 0.03 7 1 0.29 0.05 -0.05 0.09 -0.06 0.01 0.13 0.07 0.08 8 1 0.29 -0.11 -0.35 0.11 0.11 0.32 0.18 -0.01 -0.04 9 6 0.01 0.00 0.04 0.04 -0.01 -0.12 0.05 -0.02 -0.07 10 1 -0.06 0.02 -0.08 0.10 -0.17 -0.06 0.02 -0.05 0.00 11 6 -0.07 0.07 0.02 -0.07 0.06 -0.08 -0.06 0.08 -0.04 12 1 -0.24 0.16 -0.07 0.28 -0.23 0.11 0.05 -0.11 0.03 13 1 0.05 -0.07 -0.07 -0.31 0.24 0.14 -0.14 0.06 0.07 14 1 -0.11 0.05 -0.08 -0.18 0.20 0.15 -0.24 0.19 0.05 15 6 -0.05 0.27 0.02 0.01 0.01 -0.02 -0.02 0.01 0.06 16 1 -0.12 0.39 0.01 0.00 0.01 0.01 0.02 0.07 -0.08 17 1 -0.08 0.21 0.00 -0.03 0.08 0.01 0.09 -0.25 -0.06 18 1 -0.10 0.24 -0.03 0.02 -0.07 0.02 -0.04 0.26 -0.05 19 8 -0.06 -0.13 0.17 -0.01 -0.06 0.07 0.05 0.14 -0.15 20 8 0.03 0.02 -0.05 0.00 0.02 0.03 -0.06 -0.04 0.00 21 8 0.00 -0.02 0.00 -0.04 -0.11 0.02 -0.02 -0.07 0.01 22 1 0.02 -0.01 -0.04 -0.06 -0.08 0.03 -0.02 -0.06 0.01 22 23 24 A A A Frequencies -- 902.7408 956.3440 972.4763 Red. masses -- 1.8891 1.3924 1.7807 Frc consts -- 0.9070 0.7503 0.9922 IR Inten -- 6.9770 1.1914 3.5717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 -0.09 0.04 -0.06 -0.02 -0.11 -0.04 2 1 0.08 0.00 0.01 -0.22 -0.31 -0.14 -0.10 0.07 0.01 3 1 0.12 0.05 0.02 0.32 0.10 0.18 -0.42 -0.17 -0.15 4 1 -0.09 -0.08 -0.07 -0.15 -0.30 -0.03 0.11 0.19 0.06 5 6 -0.06 0.05 0.03 0.04 0.07 0.03 0.12 -0.06 0.05 6 6 0.08 0.15 -0.15 0.00 -0.03 0.01 -0.02 0.08 0.00 7 1 0.22 -0.39 -0.45 0.01 0.06 0.06 -0.23 -0.11 -0.11 8 1 0.04 0.03 0.46 -0.05 -0.01 -0.09 0.05 0.04 0.21 9 6 -0.01 0.02 0.04 0.01 -0.01 0.00 -0.07 0.01 0.00 10 1 -0.03 -0.03 -0.03 0.01 0.02 -0.01 -0.03 0.05 -0.03 11 6 0.01 -0.02 0.03 0.00 0.02 0.00 0.00 -0.10 0.03 12 1 -0.11 0.12 -0.04 -0.02 -0.01 0.00 -0.02 0.18 -0.02 13 1 0.08 -0.03 -0.06 0.01 -0.03 0.00 -0.01 0.15 -0.08 14 1 0.10 -0.09 -0.05 -0.05 0.03 -0.01 0.39 -0.26 -0.02 15 6 -0.01 -0.09 0.04 0.08 -0.05 0.06 0.05 0.08 0.04 16 1 0.10 -0.14 -0.12 -0.16 0.41 -0.06 -0.14 0.40 -0.01 17 1 0.12 -0.29 -0.07 -0.05 -0.46 -0.08 -0.05 -0.13 -0.03 18 1 0.00 0.22 -0.04 -0.11 -0.24 -0.17 -0.07 -0.08 -0.09 19 8 -0.03 -0.02 0.04 -0.01 0.01 -0.01 -0.01 0.03 -0.03 20 8 0.02 0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 21 8 -0.03 -0.05 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 22 1 -0.02 0.07 -0.07 0.00 -0.01 0.01 0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1002.0359 1031.5313 1082.6381 Red. masses -- 1.7212 1.3916 7.2671 Frc consts -- 1.0182 0.8724 5.0186 IR Inten -- 21.5386 2.6087 13.5082 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.06 0.00 -0.08 0.00 -0.01 -0.09 2 1 -0.05 0.03 0.01 -0.33 -0.11 -0.06 -0.31 -0.12 -0.09 3 1 -0.18 -0.07 -0.05 -0.14 -0.02 0.14 -0.12 -0.02 0.05 4 1 0.09 0.11 0.05 0.31 0.21 0.28 0.12 0.07 0.10 5 6 0.05 -0.02 0.01 -0.01 0.00 0.01 0.01 0.07 -0.02 6 6 -0.10 0.03 -0.05 0.01 -0.05 0.01 0.01 0.00 -0.02 7 1 -0.32 -0.08 -0.11 0.05 0.06 0.07 -0.10 -0.02 -0.03 8 1 -0.14 0.00 0.07 -0.13 -0.03 -0.12 -0.21 0.00 -0.02 9 6 0.07 0.06 0.02 0.00 -0.03 -0.01 0.04 -0.05 -0.05 10 1 0.05 -0.01 -0.03 0.02 0.04 -0.04 -0.38 -0.01 0.24 11 6 0.08 0.10 0.03 -0.01 0.01 0.01 -0.02 0.03 0.06 12 1 -0.22 -0.11 -0.06 -0.07 0.05 -0.02 -0.21 0.15 -0.05 13 1 0.32 -0.48 0.01 0.03 -0.02 -0.02 0.14 -0.08 -0.10 14 1 -0.48 0.26 -0.10 -0.02 0.00 -0.03 0.02 -0.05 -0.11 15 6 0.02 0.03 0.00 -0.07 -0.02 0.09 -0.02 -0.04 0.00 16 1 -0.05 0.12 0.01 0.14 -0.12 -0.19 0.06 -0.12 -0.04 17 1 -0.02 -0.01 0.00 0.21 -0.31 -0.08 0.04 -0.01 0.00 18 1 -0.01 -0.05 -0.02 -0.05 0.55 -0.05 0.01 0.07 0.02 19 8 -0.01 0.00 -0.01 -0.02 0.01 -0.04 0.32 0.20 0.30 20 8 0.00 0.00 0.00 0.03 0.02 0.03 -0.28 -0.21 -0.20 21 8 -0.02 -0.11 0.02 0.01 0.03 0.00 0.00 0.02 0.00 22 1 -0.04 0.01 0.00 0.01 -0.03 0.02 0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1087.5164 1116.6340 1135.5722 Red. masses -- 1.7366 1.8264 1.5033 Frc consts -- 1.2101 1.3417 1.1421 IR Inten -- 7.8457 29.4546 34.7908 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.01 -0.02 0.01 0.00 -0.07 0.03 2 1 0.09 0.10 0.05 0.03 0.04 0.02 0.11 0.16 0.08 3 1 -0.13 -0.06 -0.11 -0.07 -0.04 -0.06 -0.22 -0.11 -0.17 4 1 0.02 0.09 -0.03 -0.02 0.01 -0.04 -0.02 0.10 -0.08 5 6 0.02 0.00 -0.05 0.02 0.03 0.01 0.01 0.09 -0.02 6 6 -0.08 -0.02 -0.07 -0.05 0.00 -0.03 0.00 0.02 0.03 7 1 0.27 -0.06 -0.09 -0.10 -0.05 -0.06 0.59 0.03 0.04 8 1 -0.14 -0.03 -0.02 -0.36 -0.01 -0.01 -0.44 0.02 0.03 9 6 -0.03 0.00 0.16 0.19 -0.11 0.00 -0.03 -0.10 -0.06 10 1 0.03 -0.22 0.29 0.10 -0.19 0.01 -0.03 0.05 -0.08 11 6 0.02 0.01 -0.12 -0.12 0.03 0.03 0.02 0.04 0.04 12 1 0.40 -0.37 0.11 -0.16 0.26 -0.02 -0.17 0.03 -0.04 13 1 -0.26 0.09 0.19 -0.14 0.27 -0.07 0.14 -0.15 -0.03 14 1 -0.14 0.18 0.20 0.05 -0.04 -0.02 -0.12 0.04 -0.09 15 6 0.01 0.01 0.06 0.01 -0.01 -0.02 0.03 -0.02 0.00 16 1 -0.02 0.16 -0.08 0.00 -0.03 0.02 -0.02 0.04 0.01 17 1 0.03 -0.21 -0.04 -0.01 0.03 0.00 -0.02 -0.07 -0.01 18 1 -0.07 0.08 -0.09 0.01 -0.08 0.01 0.00 -0.16 -0.02 19 8 0.00 0.01 0.03 -0.02 -0.02 -0.01 -0.02 -0.03 0.02 20 8 -0.01 -0.01 -0.03 0.00 0.02 0.02 0.01 0.01 0.00 21 8 0.03 0.03 -0.02 0.03 0.01 0.03 0.00 0.07 -0.02 22 1 0.01 0.16 -0.04 0.03 0.66 -0.26 0.01 -0.32 0.14 31 32 33 A A A Frequencies -- 1206.8077 1230.1339 1248.9302 Red. masses -- 1.5527 1.7324 2.0514 Frc consts -- 1.3324 1.5446 1.8853 IR Inten -- 72.1759 19.9963 4.1748 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.01 -0.01 -0.07 -0.09 0.01 0.03 2 1 0.17 0.12 0.06 -0.24 -0.07 -0.05 0.08 -0.14 -0.04 3 1 0.01 -0.01 -0.09 -0.14 -0.03 0.11 0.09 0.02 -0.15 4 1 -0.02 0.07 -0.06 0.11 0.01 0.11 -0.28 -0.24 -0.21 5 6 -0.03 0.00 -0.13 -0.02 0.05 0.19 0.26 0.03 -0.04 6 6 -0.04 -0.02 0.04 0.03 -0.01 -0.06 0.02 0.00 0.01 7 1 0.14 0.03 0.06 0.12 0.01 -0.04 -0.33 0.02 0.03 8 1 0.03 0.01 -0.07 -0.27 -0.03 0.03 -0.39 0.00 0.02 9 6 0.07 0.06 -0.03 -0.01 0.00 0.07 -0.01 0.00 0.04 10 1 -0.20 0.78 -0.26 -0.19 0.64 -0.15 -0.07 0.24 -0.03 11 6 -0.01 -0.03 -0.01 0.01 0.00 -0.06 0.00 0.00 -0.02 12 1 0.08 0.04 0.01 0.15 -0.12 0.02 0.05 -0.03 0.01 13 1 -0.04 0.09 -0.03 -0.12 0.05 0.08 -0.04 0.01 0.03 14 1 0.07 -0.04 0.02 -0.02 0.06 0.09 0.00 0.02 0.04 15 6 0.02 0.00 0.06 0.01 -0.02 -0.08 -0.10 -0.03 0.00 16 1 -0.01 0.16 -0.10 -0.04 -0.13 0.16 0.12 -0.25 -0.12 17 1 0.03 -0.19 -0.03 -0.06 0.21 0.04 0.24 0.11 -0.01 18 1 -0.07 0.06 -0.10 0.11 -0.19 0.13 0.06 0.34 0.12 19 8 0.00 0.00 0.03 -0.01 0.00 -0.02 -0.03 -0.02 0.02 20 8 0.00 -0.02 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.02 21 8 -0.02 -0.07 0.04 0.00 -0.01 0.01 -0.01 0.01 -0.01 22 1 -0.02 0.16 -0.06 0.00 0.09 -0.03 -0.01 -0.19 0.08 34 35 36 A A A Frequencies -- 1281.9709 1304.8188 1349.0439 Red. masses -- 2.7631 2.0079 1.5752 Frc consts -- 2.6755 2.0141 1.6891 IR Inten -- 34.1557 116.8682 11.6000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.02 -0.02 0.00 -0.02 -0.01 -0.02 0.01 2 1 -0.09 0.19 0.10 -0.05 -0.09 -0.04 -0.07 -0.01 0.01 3 1 -0.30 -0.14 -0.16 -0.04 0.00 0.00 -0.08 -0.03 -0.09 4 1 0.00 0.19 -0.14 -0.03 -0.09 0.00 -0.06 0.02 -0.10 5 6 -0.06 0.29 -0.02 0.11 0.01 0.08 0.06 0.10 0.01 6 6 0.10 -0.10 -0.01 -0.13 -0.04 0.00 -0.04 -0.01 0.02 7 1 -0.52 0.13 0.10 0.78 0.05 0.05 0.01 0.03 0.05 8 1 -0.07 -0.05 -0.20 0.02 -0.02 -0.10 0.63 0.00 0.03 9 6 0.00 0.17 0.01 0.01 0.19 -0.08 -0.13 -0.10 -0.04 10 1 0.08 -0.28 0.10 0.17 -0.27 0.03 -0.13 0.07 -0.11 11 6 -0.01 -0.05 -0.01 -0.01 -0.04 0.03 0.05 0.04 0.01 12 1 0.12 0.04 0.03 0.10 0.06 0.05 -0.11 -0.18 -0.03 13 1 0.00 0.04 -0.04 0.10 0.01 -0.12 0.04 -0.13 0.07 14 1 0.16 -0.09 0.05 0.15 -0.12 -0.04 -0.07 0.03 -0.10 15 6 0.02 -0.06 0.00 -0.03 0.00 -0.03 -0.03 -0.01 0.00 16 1 0.06 -0.14 0.00 0.01 -0.11 0.04 0.08 -0.15 -0.04 17 1 0.00 -0.20 -0.04 0.08 0.06 -0.01 0.12 -0.08 -0.05 18 1 -0.01 -0.17 -0.01 0.08 0.07 0.12 0.02 -0.06 0.07 19 8 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 20 8 0.01 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 21 8 -0.02 -0.05 0.00 -0.01 -0.07 0.03 0.04 0.00 0.02 22 1 -0.02 -0.09 0.01 -0.01 0.15 -0.06 0.04 0.54 -0.21 37 38 39 A A A Frequencies -- 1389.6381 1413.2146 1414.6132 Red. masses -- 1.4923 1.3604 1.3498 Frc consts -- 1.6979 1.6007 1.5915 IR Inten -- 31.8881 21.3900 14.6420 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.09 0.07 0.05 -0.02 -0.02 -0.02 2 1 -0.11 -0.03 0.00 -0.31 -0.35 -0.03 0.07 0.09 0.01 3 1 -0.08 -0.02 -0.05 -0.34 -0.02 -0.25 0.10 0.01 0.06 4 1 -0.03 0.01 -0.08 -0.17 -0.26 -0.25 0.05 0.08 0.06 5 6 0.02 0.05 0.03 -0.03 -0.06 -0.02 0.01 0.02 0.01 6 6 -0.11 0.01 -0.02 0.02 0.01 0.00 -0.02 0.01 -0.01 7 1 0.05 -0.16 -0.12 -0.01 0.02 0.01 -0.04 -0.03 -0.03 8 1 0.58 0.03 -0.13 -0.16 0.00 0.04 0.14 0.01 -0.01 9 6 0.13 -0.05 0.05 0.00 0.00 0.00 0.05 -0.03 0.02 10 1 0.06 0.13 0.06 0.00 0.01 0.00 0.01 0.06 0.00 11 6 -0.02 -0.02 -0.01 -0.02 0.02 0.00 -0.12 0.10 0.01 12 1 -0.03 0.25 -0.05 0.08 -0.12 0.06 0.34 -0.39 0.24 13 1 -0.10 0.14 0.01 0.07 -0.10 -0.05 0.24 -0.41 -0.17 14 1 -0.12 0.09 0.15 0.12 -0.06 -0.06 0.50 -0.20 -0.15 15 6 -0.02 0.02 -0.01 -0.01 0.09 0.01 0.00 -0.01 0.00 16 1 0.08 -0.16 0.03 0.16 -0.25 0.10 -0.01 0.02 -0.01 17 1 0.09 -0.15 -0.09 -0.01 -0.33 -0.15 0.02 0.03 0.01 18 1 0.02 -0.15 0.10 -0.04 -0.28 0.05 0.01 0.01 0.01 19 8 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.03 0.03 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 22 1 -0.03 -0.47 0.19 0.00 0.03 -0.01 -0.01 -0.11 0.05 40 41 42 A A A Frequencies -- 1427.5702 1466.3665 1483.9530 Red. masses -- 1.2531 1.1054 1.0587 Frc consts -- 1.5046 1.4004 1.3737 IR Inten -- 7.2637 3.9473 2.8326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.04 -0.02 0.00 0.00 0.03 -0.01 -0.01 2 1 0.32 0.20 -0.01 0.14 -0.12 -0.05 -0.24 0.33 0.12 3 1 0.27 0.03 0.18 0.01 0.00 -0.12 0.00 0.00 0.34 4 1 0.15 0.13 0.27 0.07 0.03 0.13 -0.12 -0.06 -0.24 5 6 0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.01 6 6 0.02 0.00 0.01 -0.02 -0.03 -0.07 0.00 -0.01 -0.02 7 1 -0.03 -0.04 -0.02 0.01 0.56 0.27 0.01 0.21 0.10 8 1 -0.15 0.01 -0.04 0.10 -0.15 0.62 -0.03 -0.05 0.24 9 6 -0.02 0.01 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 10 1 -0.02 -0.01 0.00 -0.04 -0.02 -0.04 -0.01 -0.04 -0.02 11 6 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 1 -0.02 0.00 -0.01 -0.01 0.09 -0.02 0.00 0.05 -0.01 13 1 -0.01 0.02 0.01 -0.02 -0.07 0.04 0.00 -0.03 0.01 14 1 -0.02 0.00 0.00 0.04 0.03 0.12 0.01 0.01 0.06 15 6 -0.03 0.11 0.00 0.01 0.01 0.00 -0.04 0.00 0.01 16 1 0.19 -0.33 0.11 0.05 -0.12 0.08 0.02 0.20 -0.32 17 1 0.13 -0.42 -0.23 -0.17 -0.06 0.01 0.48 0.12 -0.04 18 1 0.02 -0.38 0.19 -0.05 0.05 -0.10 0.05 -0.26 0.19 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.04 -0.02 -0.01 -0.06 0.03 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 1491.0224 1495.1768 1495.5802 Red. masses -- 1.0607 1.0541 1.0486 Frc consts -- 1.3894 1.3884 1.3819 IR Inten -- 3.4734 2.5914 2.0659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 0.03 2 1 0.04 -0.04 -0.01 -0.02 -0.15 -0.03 -0.18 -0.16 0.00 3 1 -0.02 0.00 -0.03 0.10 0.01 -0.20 0.32 0.03 -0.30 4 1 0.02 -0.02 0.04 0.03 0.15 0.00 0.01 0.41 -0.15 5 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 6 6 0.01 0.00 0.00 0.01 0.01 0.02 0.00 0.00 -0.01 7 1 -0.04 0.00 0.00 0.02 -0.08 -0.03 -0.01 0.08 0.04 8 1 0.01 0.00 0.01 -0.05 0.03 -0.09 -0.02 -0.03 0.09 9 6 -0.04 -0.03 0.00 -0.01 0.00 -0.02 0.01 0.00 0.01 10 1 -0.04 0.00 -0.02 -0.06 -0.06 -0.06 0.02 0.01 0.02 11 6 -0.03 -0.03 0.01 -0.01 0.00 -0.04 0.00 0.00 0.02 12 1 0.53 0.35 0.17 -0.01 0.33 -0.07 0.03 -0.13 0.04 13 1 0.37 0.03 -0.49 -0.01 -0.47 0.21 0.02 0.22 -0.11 14 1 -0.35 0.15 0.13 0.24 0.13 0.56 -0.12 -0.05 -0.25 15 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 16 1 0.02 0.00 -0.05 -0.12 0.12 0.06 -0.25 0.17 0.22 17 1 0.02 0.03 0.01 0.14 -0.03 -0.04 0.18 -0.13 -0.10 18 1 -0.02 -0.03 -0.02 0.12 0.02 0.17 0.25 0.09 0.33 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.07 -0.04 0.00 0.08 -0.03 0.00 -0.03 0.01 46 47 48 A A A Frequencies -- 1499.0300 1520.5783 1612.5364 Red. masses -- 1.0575 1.0580 1.0761 Frc consts -- 1.4001 1.4413 1.6487 IR Inten -- 2.7771 9.7927 12.6538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 2 1 0.37 -0.34 -0.14 -0.16 -0.16 -0.02 0.02 0.00 0.00 3 1 -0.24 -0.02 -0.26 0.34 0.03 -0.27 -0.01 0.00 0.00 4 1 0.15 -0.17 0.37 0.03 0.41 -0.10 0.00 0.00 0.01 5 6 -0.04 0.02 0.01 0.00 -0.01 0.04 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 7 1 -0.02 0.00 -0.01 0.04 -0.03 -0.02 -0.03 0.04 0.00 8 1 0.03 0.00 -0.01 -0.05 0.00 -0.03 -0.01 -0.01 0.04 9 6 0.01 0.00 0.01 0.00 0.01 0.00 -0.03 -0.02 -0.05 10 1 0.00 -0.01 0.01 0.02 0.01 0.01 0.69 0.39 0.59 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.04 -0.09 0.00 -0.02 -0.01 -0.01 -0.02 0.05 -0.01 13 1 -0.03 0.09 0.00 -0.02 0.01 0.02 0.02 -0.06 0.01 14 1 -0.01 -0.04 -0.11 0.01 -0.01 -0.01 0.02 0.01 0.05 15 6 -0.02 -0.02 0.01 0.00 0.02 0.03 0.00 0.00 0.00 16 1 -0.01 0.21 -0.29 0.30 -0.12 -0.40 -0.01 0.01 0.00 17 1 0.40 0.15 -0.01 0.00 0.23 0.11 0.01 0.00 0.00 18 1 0.05 -0.21 0.15 -0.28 -0.26 -0.30 0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.07 -0.02 49 50 51 A A A Frequencies -- 3028.8749 3056.5497 3058.7853 Red. masses -- 1.0394 1.0384 1.0529 Frc consts -- 5.6182 5.7156 5.8038 IR Inten -- 28.0215 9.4183 19.2252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 2 1 0.00 0.00 0.00 0.04 -0.15 0.51 0.01 -0.04 0.14 3 1 0.00 0.00 0.00 -0.09 0.54 -0.03 -0.03 0.15 -0.01 4 1 0.00 0.00 0.00 0.43 -0.12 -0.25 0.13 -0.03 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.06 7 1 0.00 0.02 -0.03 0.00 0.15 -0.26 0.00 -0.34 0.59 8 1 0.00 -0.03 -0.01 0.00 -0.21 -0.04 0.00 0.45 0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.28 0.10 0.72 0.00 0.00 -0.01 -0.01 0.00 0.03 13 1 -0.37 -0.15 -0.31 0.01 0.00 0.01 -0.02 -0.01 -0.02 14 1 0.13 0.32 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 16 1 0.00 0.00 0.00 0.04 0.02 0.02 0.15 0.09 0.08 17 1 0.00 0.00 0.00 -0.01 0.03 -0.09 -0.06 0.12 -0.32 18 1 0.00 0.00 0.00 -0.07 0.01 0.05 -0.25 0.04 0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3064.0054 3099.6356 3119.2204 Red. masses -- 1.0420 1.0991 1.1040 Frc consts -- 5.7639 6.2215 6.3285 IR Inten -- 21.1992 18.7425 7.6825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.01 -0.05 0.16 0.00 0.00 0.00 0.00 -0.01 0.05 3 1 -0.03 0.19 -0.01 0.00 0.00 0.00 0.02 -0.09 0.00 4 1 0.14 -0.04 -0.08 0.00 0.00 0.00 0.04 -0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.09 0.03 7 1 0.00 -0.17 0.30 0.00 -0.01 0.01 0.00 0.26 -0.48 8 1 0.00 0.23 0.04 0.00 -0.02 0.00 -0.01 0.80 0.16 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.03 -0.01 -0.09 0.01 0.01 0.00 12 1 -0.01 0.00 0.02 -0.23 0.07 0.53 -0.01 0.01 0.04 13 1 -0.01 0.00 -0.01 0.59 0.24 0.46 -0.02 -0.01 -0.02 14 1 0.00 0.00 0.00 -0.07 -0.17 0.05 -0.04 -0.11 0.04 15 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 -0.26 -0.16 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.09 -0.20 0.53 0.00 0.00 0.00 0.01 -0.02 0.06 18 1 0.44 -0.08 -0.31 0.00 0.00 0.00 -0.05 0.01 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3132.3693 3137.7601 3139.6346 Red. masses -- 1.1026 1.1025 1.1000 Frc consts -- 6.3740 6.3952 6.3883 IR Inten -- 6.0092 17.0948 17.6253 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.03 -0.07 0.04 0.00 -0.02 0.01 2 1 0.03 -0.08 0.29 -0.05 0.14 -0.53 -0.01 0.04 -0.16 3 1 0.02 -0.13 0.00 -0.11 0.71 -0.03 -0.02 0.15 0.00 4 1 -0.15 0.04 0.08 -0.17 0.03 0.11 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.00 0.02 -0.04 0.00 0.03 -0.06 0.00 0.04 -0.07 8 1 0.00 0.05 0.01 0.00 0.07 0.01 0.00 0.14 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.05 -0.07 0.02 12 1 0.00 0.00 0.00 -0.01 0.01 0.04 0.06 -0.04 -0.17 13 1 -0.01 0.00 -0.01 -0.06 -0.02 -0.05 0.25 0.09 0.22 14 1 -0.01 -0.02 0.01 -0.07 -0.19 0.07 0.29 0.77 -0.29 15 6 -0.03 -0.01 0.08 -0.01 0.00 0.02 0.00 0.00 0.01 16 1 -0.05 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 17 1 -0.12 0.23 -0.59 -0.03 0.06 -0.16 -0.01 0.02 -0.06 18 1 0.54 -0.10 -0.36 0.13 -0.02 -0.09 0.05 -0.01 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3141.2587 3172.5765 3885.5890 Red. masses -- 1.1027 1.0993 1.0661 Frc consts -- 6.4107 6.5192 9.4836 IR Inten -- 21.3626 6.5628 62.8380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 0.14 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 -0.26 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.67 -0.17 -0.37 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.02 -0.08 -0.03 -0.03 0.00 0.00 0.00 16 1 -0.02 -0.02 -0.01 0.71 0.46 0.37 0.00 0.00 0.00 17 1 -0.03 0.07 -0.18 0.02 -0.08 0.20 0.00 0.00 0.00 18 1 0.15 -0.03 -0.10 0.24 -0.05 -0.18 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.84 -0.21 -0.49 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 763.966431568.024911601.75850 X 0.99903 0.04148 -0.01460 Y 0.03077 -0.42230 0.90593 Z -0.03141 0.90550 0.42317 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11337 0.05524 0.05407 Rotational constants (GHZ): 2.36233 1.15096 1.12672 1 imaginary frequencies ignored. Zero-point vibrational energy 484606.6 (Joules/Mol) 115.82376 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.02 171.49 281.31 320.80 344.08 (Kelvin) 366.02 404.08 440.59 448.09 531.32 541.46 600.57 605.29 700.32 761.27 814.10 899.00 1138.80 1259.38 1287.61 1298.84 1375.96 1399.17 1441.70 1484.14 1557.67 1564.69 1606.59 1633.83 1736.32 1769.89 1796.93 1844.47 1877.34 1940.97 1999.38 2033.30 2035.31 2053.95 2109.77 2135.07 2145.25 2151.22 2151.80 2156.77 2187.77 2320.08 4357.87 4397.69 4400.90 4408.41 4459.68 4487.86 4506.78 4514.53 4517.23 4519.56 4564.62 5590.49 Zero-point correction= 0.184577 (Hartree/Particle) Thermal correction to Energy= 0.194878 Thermal correction to Enthalpy= 0.195822 Thermal correction to Gibbs Free Energy= 0.149469 Sum of electronic and zero-point Energies= -461.830101 Sum of electronic and thermal Energies= -461.819799 Sum of electronic and thermal Enthalpies= -461.818855 Sum of electronic and thermal Free Energies= -461.865209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.288 39.378 97.560 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.041 Vibrational 120.510 33.416 26.571 Vibration 1 0.600 1.961 3.809 Vibration 2 0.609 1.933 3.113 Vibration 3 0.636 1.846 2.175 Vibration 4 0.649 1.806 1.935 Vibration 5 0.657 1.781 1.809 Vibration 6 0.665 1.755 1.700 Vibration 7 0.681 1.709 1.528 Vibration 8 0.697 1.662 1.383 Vibration 9 0.700 1.652 1.355 Vibration 10 0.742 1.535 1.083 Vibration 11 0.747 1.521 1.054 Vibration 12 0.780 1.432 0.901 Vibration 13 0.783 1.425 0.890 Vibration 14 0.843 1.279 0.692 Vibration 15 0.884 1.186 0.589 Vibration 16 0.922 1.105 0.512 Q Log10(Q) Ln(Q) Total Bot 0.177561D-68 -68.750652 -158.304227 Total V=0 0.140816D+17 16.148652 37.183646 Vib (Bot) 0.296690D-82 -82.527697 -190.027045 Vib (Bot) 1 0.246738D+01 0.392236 0.903156 Vib (Bot) 2 0.171483D+01 0.234222 0.539316 Vib (Bot) 3 0.102154D+01 0.009256 0.021313 Vib (Bot) 4 0.886046D+00 -0.052544 -0.120987 Vib (Bot) 5 0.820238D+00 -0.086060 -0.198161 Vib (Bot) 6 0.765573D+00 -0.116013 -0.267130 Vib (Bot) 7 0.684264D+00 -0.164776 -0.379411 Vib (Bot) 8 0.618841D+00 -0.208421 -0.479907 Vib (Bot) 9 0.606650D+00 -0.217062 -0.499803 Vib (Bot) 10 0.493242D+00 -0.306940 -0.706755 Vib (Bot) 11 0.481672D+00 -0.317248 -0.730491 Vib (Bot) 12 0.421484D+00 -0.375219 -0.863973 Vib (Bot) 13 0.417154D+00 -0.379704 -0.874300 Vib (Bot) 14 0.341609D+00 -0.466471 -1.074089 Vib (Bot) 15 0.302514D+00 -0.519255 -1.195628 Vib (Bot) 16 0.273119D+00 -0.563647 -1.297846 Vib (V=0) 0.235292D+03 2.371607 5.460828 Vib (V=0) 1 0.301753D+01 0.479651 1.104438 Vib (V=0) 2 0.228624D+01 0.359122 0.826908 Vib (V=0) 3 0.163734D+01 0.214139 0.493074 Vib (V=0) 4 0.151739D+01 0.181096 0.416990 Vib (V=0) 5 0.146062D+01 0.164537 0.378861 Vib (V=0) 6 0.141439D+01 0.150568 0.346696 Vib (V=0) 7 0.134748D+01 0.129521 0.298234 Vib (V=0) 8 0.129559D+01 0.112468 0.258967 Vib (V=0) 9 0.128615D+01 0.109290 0.251649 Vib (V=0) 10 0.120234D+01 0.080029 0.184273 Vib (V=0) 11 0.119427D+01 0.077102 0.177534 Vib (V=0) 12 0.115395D+01 0.062187 0.143190 Vib (V=0) 13 0.115117D+01 0.061138 0.140776 Vib (V=0) 14 0.110555D+01 0.043580 0.100347 Vib (V=0) 15 0.108439D+01 0.035187 0.081020 Vib (V=0) 16 0.106973D+01 0.029275 0.067408 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.495859D+06 5.695359 13.114048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000387 0.000000738 0.000000375 2 1 -0.000000499 0.000000401 0.000000736 3 1 -0.000000275 0.000000474 0.000000430 4 1 0.000000038 0.000000550 0.000000787 5 6 -0.000001088 0.000000098 0.000000978 6 6 -0.000000150 -0.000000909 -0.000000844 7 1 -0.000000340 -0.000000064 0.000000171 8 1 -0.000000539 0.000000025 0.000000444 9 6 -0.000002369 0.000002242 0.000003037 10 1 0.000000971 -0.000003161 -0.000001741 11 6 0.000000429 -0.000000662 -0.000000208 12 1 -0.000000644 -0.000000482 -0.000000533 13 1 -0.000000020 -0.000000513 -0.000000819 14 1 -0.000000128 -0.000000098 -0.000000369 15 6 -0.000000151 0.000000568 -0.000000678 16 1 0.000003048 -0.000000626 0.000000451 17 1 0.000000448 0.000000282 0.000000311 18 1 0.000000237 0.000000227 0.000000074 19 8 -0.000005591 -0.000004963 -0.000003656 20 8 0.000008424 0.000006521 0.000001873 21 8 -0.000002232 -0.000000447 -0.000000469 22 1 0.000000819 -0.000000202 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008424 RMS 0.000001937 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007845 RMS 0.000001181 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07191 0.00102 0.00182 0.00269 0.00273 Eigenvalues --- 0.00401 0.00470 0.01862 0.02695 0.03369 Eigenvalues --- 0.03699 0.03827 0.04234 0.04358 0.04426 Eigenvalues --- 0.04470 0.04502 0.04555 0.04703 0.05707 Eigenvalues --- 0.06190 0.06838 0.07791 0.09395 0.09680 Eigenvalues --- 0.11900 0.12254 0.12368 0.12672 0.12953 Eigenvalues --- 0.13728 0.14463 0.14822 0.15200 0.15452 Eigenvalues --- 0.15833 0.16461 0.18010 0.18727 0.22300 Eigenvalues --- 0.24086 0.26555 0.27133 0.29265 0.29738 Eigenvalues --- 0.31960 0.33258 0.33432 0.33680 0.33936 Eigenvalues --- 0.34099 0.34158 0.34279 0.34327 0.34498 Eigenvalues --- 0.34764 0.34854 0.35578 0.40258 0.54375 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 D32 1 -0.74567 0.59930 0.14616 0.08628 -0.06827 A19 D45 R13 D54 D38 1 -0.06562 0.05910 -0.05850 0.05687 -0.05429 Angle between quadratic step and forces= 80.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014227 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00000 0.00000 0.00000 0.00000 2.05923 R2 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R3 2.05824 0.00000 0.00000 0.00000 0.00000 2.05824 R4 2.87056 0.00000 0.00000 0.00000 0.00000 2.87056 R5 2.92759 0.00000 0.00000 0.00000 0.00000 2.92759 R6 2.87604 0.00000 0.00000 0.00000 0.00000 2.87604 R7 2.71009 0.00000 0.00000 0.00000 0.00000 2.71009 R8 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R9 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R10 2.85488 0.00000 0.00000 -0.00001 -0.00001 2.85487 R11 2.47158 0.00000 0.00000 -0.00002 -0.00002 2.47156 R12 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R13 2.62401 0.00000 0.00000 0.00000 0.00000 2.62401 R14 2.32852 0.00000 0.00000 -0.00001 -0.00001 2.32850 R15 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R16 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R17 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R18 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R19 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R20 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R21 2.61779 0.00001 0.00000 0.00003 0.00003 2.61782 R22 1.81120 0.00000 0.00000 0.00000 0.00000 1.81120 A1 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A2 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A3 1.91804 0.00000 0.00000 0.00000 0.00000 1.91803 A4 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A5 1.93151 0.00000 0.00000 0.00000 0.00000 1.93152 A6 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A7 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A8 1.94240 0.00000 0.00000 0.00000 0.00000 1.94240 A9 1.81640 0.00000 0.00000 0.00000 0.00000 1.81641 A10 1.96469 0.00000 0.00000 0.00000 0.00000 1.96469 A11 1.85546 0.00000 0.00000 -0.00001 -0.00001 1.85545 A12 1.95009 0.00000 0.00000 0.00000 0.00000 1.95009 A13 1.90592 0.00000 0.00000 0.00001 0.00001 1.90593 A14 1.87758 0.00000 0.00000 0.00000 0.00000 1.87758 A15 1.98033 0.00000 0.00000 -0.00001 -0.00001 1.98031 A16 1.88972 0.00000 0.00000 0.00001 0.00001 1.88973 A17 1.90553 0.00000 0.00000 0.00001 0.00001 1.90553 A18 1.90269 0.00000 0.00000 0.00000 0.00000 1.90268 A19 1.71610 0.00000 0.00000 -0.00001 -0.00002 1.71609 A20 2.04167 0.00000 0.00000 0.00001 0.00001 2.04167 A21 1.93197 0.00000 0.00000 0.00000 0.00000 1.93196 A22 1.86680 0.00000 0.00000 0.00003 0.00003 1.86683 A23 1.87878 0.00000 0.00000 -0.00001 -0.00001 1.87877 A24 1.99812 0.00000 0.00000 0.00000 0.00000 1.99812 A25 2.69575 0.00000 0.00000 -0.00003 -0.00003 2.69572 A26 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A27 1.93984 0.00000 0.00000 0.00000 0.00000 1.93983 A28 1.92409 0.00000 0.00000 0.00001 0.00001 1.92409 A29 1.89017 0.00000 0.00000 0.00000 0.00000 1.89017 A30 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A31 1.88352 0.00000 0.00000 0.00000 0.00000 1.88353 A32 1.95090 0.00000 0.00000 -0.00002 -0.00002 1.95088 A33 1.91023 0.00000 0.00000 0.00001 0.00001 1.91023 A34 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A35 1.89159 0.00000 0.00000 0.00000 0.00000 1.89159 A36 1.89909 0.00000 0.00000 0.00001 0.00001 1.89910 A37 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A38 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A39 1.74726 0.00000 0.00000 0.00000 0.00000 1.74727 A40 1.90973 0.00000 0.00000 0.00000 0.00000 1.90974 D1 -1.03973 0.00000 0.00000 -0.00009 -0.00009 -1.03982 D2 1.15564 0.00000 0.00000 -0.00009 -0.00009 1.15555 D3 -3.02461 0.00000 0.00000 -0.00008 -0.00008 -3.02470 D4 1.05431 0.00000 0.00000 -0.00009 -0.00009 1.05422 D5 -3.03350 0.00000 0.00000 -0.00009 -0.00009 -3.03359 D6 -0.93058 0.00000 0.00000 -0.00008 -0.00008 -0.93066 D7 -3.12885 0.00000 0.00000 -0.00009 -0.00009 -3.12894 D8 -0.93348 0.00000 0.00000 -0.00008 -0.00008 -0.93356 D9 1.16945 0.00000 0.00000 -0.00008 -0.00008 1.16937 D10 1.30890 0.00000 0.00000 -0.00011 -0.00011 1.30879 D11 -0.73832 0.00000 0.00000 -0.00012 -0.00012 -0.73844 D12 -2.84443 0.00000 0.00000 -0.00010 -0.00010 -2.84453 D13 -0.87386 0.00000 0.00000 -0.00011 -0.00011 -0.87397 D14 -2.92108 0.00000 0.00000 -0.00012 -0.00012 -2.92120 D15 1.25601 0.00000 0.00000 -0.00011 -0.00011 1.25590 D16 -3.01438 0.00000 0.00000 -0.00011 -0.00011 -3.01449 D17 1.22159 0.00000 0.00000 -0.00012 -0.00012 1.22147 D18 -0.88451 0.00000 0.00000 -0.00011 -0.00011 -0.88462 D19 -3.12127 0.00000 0.00000 -0.00016 -0.00016 -3.12143 D20 -1.02551 0.00000 0.00000 -0.00017 -0.00017 -1.02568 D21 1.05448 0.00000 0.00000 -0.00016 -0.00016 1.05432 D22 -0.94671 0.00000 0.00000 -0.00016 -0.00016 -0.94687 D23 1.14904 0.00000 0.00000 -0.00016 -0.00016 1.14888 D24 -3.05415 0.00000 0.00000 -0.00016 -0.00016 -3.05430 D25 1.13968 0.00000 0.00000 -0.00016 -0.00016 1.13952 D26 -3.04774 0.00000 0.00000 -0.00017 -0.00017 -3.04792 D27 -0.96775 0.00000 0.00000 -0.00017 -0.00017 -0.96791 D28 -3.05845 0.00000 0.00000 -0.00004 -0.00004 -3.05849 D29 1.18900 0.00000 0.00000 -0.00004 -0.00004 1.18896 D30 -0.96070 0.00000 0.00000 -0.00003 -0.00003 -0.96074 D31 0.37037 0.00000 0.00000 0.00021 0.00021 0.37057 D32 2.35848 0.00000 0.00000 0.00024 0.00024 2.35871 D33 -1.59323 0.00000 0.00000 0.00023 0.00023 -1.59300 D34 2.50045 0.00000 0.00000 0.00021 0.00021 2.50066 D35 -1.79462 0.00000 0.00000 0.00024 0.00024 -1.79439 D36 0.53685 0.00000 0.00000 0.00024 0.00024 0.53709 D37 -1.72151 0.00000 0.00000 0.00022 0.00022 -1.72129 D38 0.26660 0.00000 0.00000 0.00025 0.00025 0.26685 D39 2.59808 0.00000 0.00000 0.00024 0.00024 2.59833 D40 -0.28046 0.00000 0.00000 -0.00046 -0.00046 -0.28092 D41 -2.40276 0.00000 0.00000 -0.00047 -0.00047 -2.40323 D42 1.72524 0.00000 0.00000 -0.00048 -0.00048 1.72476 D43 1.12016 0.00000 0.00000 -0.00001 -0.00001 1.12015 D44 -3.06433 0.00000 0.00000 -0.00002 -0.00002 -3.06435 D45 -0.97662 0.00000 0.00000 -0.00002 -0.00002 -0.97663 D46 3.02209 0.00000 0.00000 -0.00001 -0.00001 3.02208 D47 -1.16240 0.00000 0.00000 -0.00001 -0.00001 -1.16241 D48 0.92531 0.00000 0.00000 -0.00001 -0.00001 0.92530 D49 -1.18151 0.00000 0.00000 -0.00001 -0.00001 -1.18152 D50 0.91718 0.00000 0.00000 -0.00002 -0.00002 0.91717 D51 3.00489 0.00000 0.00000 -0.00001 -0.00001 3.00488 D52 -3.09446 0.00000 0.00000 -0.00001 -0.00001 -3.09447 D53 1.33144 0.00000 0.00000 0.00001 0.00001 1.33145 D54 -0.74140 0.00000 0.00000 -0.00001 -0.00001 -0.74141 D55 0.55022 0.00000 0.00000 0.00035 0.00035 0.55057 D56 -0.90111 0.00000 0.00000 0.00000 0.00000 -0.90111 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.409290D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.519 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5492 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5219 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4341 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5107 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3079 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5081 -DE/DX = 0.0 ! ! R13 R(9,21) 1.3886 -DE/DX = 0.0 ! ! R14 R(10,20) 1.2322 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0938 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0915 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0886 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0902 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3853 -DE/DX = 0.0 ! ! R22 R(21,22) 0.9584 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6339 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5535 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8954 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6569 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6675 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3797 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4338 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.2913 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.0722 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.5685 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.3101 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.732 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.2013 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5771 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.4644 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2732 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.1786 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0159 -DE/DX = 0.0 ! ! A19 A(6,9,10) 98.3256 -DE/DX = 0.0 ! ! A20 A(6,9,11) 116.9788 -DE/DX = 0.0 ! ! A21 A(6,9,21) 110.6937 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.96 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.6463 -DE/DX = 0.0 ! ! A24 A(11,9,21) 114.4841 -DE/DX = 0.0 ! ! A25 A(9,10,20) 154.455 -DE/DX = 0.0 ! ! A26 A(9,11,12) 110.4721 -DE/DX = 0.0 ! ! A27 A(9,11,13) 111.1444 -DE/DX = 0.0 ! ! A28 A(9,11,14) 110.242 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.2987 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.681 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.918 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.7785 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.4479 -DE/DX = 0.0 ! ! A34 A(5,15,18) 109.641 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.3802 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.8098 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.7239 -DE/DX = 0.0 ! ! A38 A(5,19,20) 109.9886 -DE/DX = 0.0 ! ! A39 A(10,20,19) 100.1108 -DE/DX = 0.0 ! ! A40 A(9,21,22) 109.4197 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.572 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 66.2135 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -173.2976 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.4075 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -173.807 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -53.3181 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.2699 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -53.4844 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 67.0045 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 74.9942 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -42.3028 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -162.9736 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -50.0684 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -167.3653 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 71.9638 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -172.7112 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 69.9919 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -50.679 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -178.8355 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -58.7575 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 60.4174 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -54.2426 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 65.8354 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.9896 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 65.2991 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -174.6229 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -55.4479 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -175.2363 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 68.1247 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -55.0442 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 21.2204 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 135.1308 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -91.2853 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 143.2652 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -102.8244 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 30.7595 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -98.6351 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 15.2753 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 148.8592 -DE/DX = 0.0 ! ! D40 D(6,9,10,20) -16.0692 -DE/DX = 0.0 ! ! D41 D(11,9,10,20) -137.6681 -DE/DX = 0.0 ! ! D42 D(21,9,10,20) 98.8488 -DE/DX = 0.0 ! ! D43 D(6,9,11,12) 64.1806 -DE/DX = 0.0 ! ! D44 D(6,9,11,13) -175.5731 -DE/DX = 0.0 ! ! D45 D(6,9,11,14) -55.9562 -DE/DX = 0.0 ! ! D46 D(10,9,11,12) 173.1531 -DE/DX = 0.0 ! ! D47 D(10,9,11,13) -66.6006 -DE/DX = 0.0 ! ! D48 D(10,9,11,14) 53.0163 -DE/DX = 0.0 ! ! D49 D(21,9,11,12) -67.6957 -DE/DX = 0.0 ! ! D50 D(21,9,11,13) 52.5506 -DE/DX = 0.0 ! ! D51 D(21,9,11,14) 172.1676 -DE/DX = 0.0 ! ! D52 D(6,9,21,22) -177.2995 -DE/DX = 0.0 ! ! D53 D(10,9,21,22) 76.2857 -DE/DX = 0.0 ! ! D54 D(11,9,21,22) -42.4792 -DE/DX = 0.0 ! ! D55 D(9,10,20,19) 31.5253 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1566 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 09:17:36 2018.