Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104459/Gau-37369.inp" -scrdir="/scratch/9104459/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 37374. 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=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r01.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 1 -2.03937 -1.22534 1.71015 6 -1.03902 -1.25729 1.26561 1 -0.31806 -0.89412 2.00253 1 -0.80613 -2.30138 1.0269 6 -0.99356 -0.41522 -0.00603 6 0.36487 -0.41632 -0.72813 1 0.42083 -1.33849 -1.32199 1 0.35161 0.41052 -1.45077 6 1.63581 -0.33467 0.13376 1 1.71135 -1.23635 0.75294 6 2.88957 -0.2412 -0.74155 1 2.98106 -1.11311 -1.40175 1 3.7822 -0.18899 -0.10999 1 2.8611 0.65864 -1.37 6 -2.12773 -0.7631 -0.97192 1 -3.09975 -0.64572 -0.481 1 -2.03086 -1.80429 -1.2992 1 -2.10135 -0.1158 -1.85364 8 -1.27208 0.97197 0.51289 8 -1.2501 1.90001 -0.42408 8 1.59664 0.72956 1.09015 1 1.31208 1.5489 0.65362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 estimate D2E/DX2 ! ! R2 R(2,3) 1.093 estimate D2E/DX2 ! ! R3 R(2,4) 1.0961 estimate D2E/DX2 ! ! R4 R(2,5) 1.5259 estimate D2E/DX2 ! ! R5 R(5,6) 1.5384 estimate D2E/DX2 ! ! R6 R(5,15) 1.5298 estimate D2E/DX2 ! ! R7 R(5,19) 1.507 estimate D2E/DX2 ! ! R8 R(6,7) 1.0983 estimate D2E/DX2 ! ! R9 R(6,8) 1.0982 estimate D2E/DX2 ! ! R10 R(6,9) 1.5378 estimate D2E/DX2 ! ! R11 R(9,10) 1.0964 estimate D2E/DX2 ! ! R12 R(9,11) 1.5319 estimate D2E/DX2 ! ! R13 R(9,21) 1.4314 estimate D2E/DX2 ! ! R14 R(11,12) 1.0975 estimate D2E/DX2 ! ! R15 R(11,13) 1.0947 estimate D2E/DX2 ! ! R16 R(11,14) 1.0979 estimate D2E/DX2 ! ! R17 R(15,16) 1.0953 estimate D2E/DX2 ! ! R18 R(15,17) 1.0957 estimate D2E/DX2 ! ! R19 R(15,18) 1.0941 estimate D2E/DX2 ! ! R20 R(19,20) 1.319 estimate D2E/DX2 ! ! R21 R(21,22) 0.971 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6109 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0767 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4506 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8562 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.0298 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7469 estimate D2E/DX2 ! ! A7 A(2,5,6) 114.6508 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.2474 estimate D2E/DX2 ! ! A9 A(2,5,19) 102.4455 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.985 estimate D2E/DX2 ! ! A11 A(6,5,19) 108.9942 estimate D2E/DX2 ! ! A12 A(15,5,19) 106.8403 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.4216 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3167 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.8178 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.0804 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.7903 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.804 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.256 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.0631 estimate D2E/DX2 ! ! A21 A(6,9,21) 113.0389 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.4494 estimate D2E/DX2 ! ! A23 A(10,9,21) 103.651 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.0265 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.3133 estimate D2E/DX2 ! ! A26 A(9,11,13) 109.9146 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.8448 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.4794 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.9962 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.1967 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.5236 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.8237 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.879 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.3111 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.6148 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.623 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5765 estimate D2E/DX2 ! ! A38 A(9,21,22) 109.573 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -178.7698 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -50.9308 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 63.3253 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 60.681 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -171.48 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -57.2239 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -59.7104 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 68.1286 estimate D2E/DX2 ! ! D9 D(4,2,5,19) -177.6153 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 80.9704 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -165.3311 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -40.8753 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -47.5053 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 66.1932 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -169.351 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -164.904 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -51.2056 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 73.2502 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 56.8832 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -62.5595 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 177.3863 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -173.359 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 67.1984 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -52.8558 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -54.6532 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -174.0959 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 65.8499 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 178.3888 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 56.5396 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -63.4541 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 64.6454 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -175.7665 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -50.2033 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -57.0113 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 62.5768 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -171.86 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -172.145 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -52.5569 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 73.0063 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -59.5121 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -179.7251 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 60.7141 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 60.5564 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -59.6567 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -179.2174 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 173.8087 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 53.5956 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -65.9651 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -47.9732 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -166.1425 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 77.6097 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.039365 -1.225336 1.710145 2 6 0 -1.039019 -1.257293 1.265613 3 1 0 -0.318059 -0.894115 2.002535 4 1 0 -0.806130 -2.301379 1.026901 5 6 0 -0.993558 -0.415219 -0.006030 6 6 0 0.364871 -0.416324 -0.728128 7 1 0 0.420834 -1.338490 -1.321991 8 1 0 0.351608 0.410517 -1.450765 9 6 0 1.635805 -0.334669 0.133760 10 1 0 1.711345 -1.236348 0.752936 11 6 0 2.889567 -0.241195 -0.741549 12 1 0 2.981056 -1.113107 -1.401754 13 1 0 3.782203 -0.188991 -0.109992 14 1 0 2.861101 0.658642 -1.369997 15 6 0 -2.127734 -0.763098 -0.971921 16 1 0 -3.099753 -0.645721 -0.481002 17 1 0 -2.030863 -1.804292 -1.299199 18 1 0 -2.101350 -0.115799 -1.853642 19 8 0 -1.272076 0.971966 0.512892 20 8 0 -1.250103 1.900007 -0.424077 21 8 0 1.596642 0.729564 1.090152 22 1 0 1.312075 1.548903 0.653619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095136 0.000000 3 H 1.777103 1.093040 0.000000 4 H 1.773573 1.096055 1.780581 0.000000 5 C 2.166855 1.525854 2.172550 2.158628 0.000000 6 C 3.518526 2.579368 2.855030 2.829276 1.538426 7 H 3.906307 2.972113 3.434517 2.819555 2.141188 8 H 4.287671 3.477663 3.751773 3.851437 2.139760 9 C 4.096969 3.047460 2.760957 3.260168 2.634308 10 H 3.870942 2.797817 2.407717 2.747186 2.926907 11 C 5.592290 4.527134 4.271436 4.585842 3.956000 12 H 5.907718 4.826659 4.745661 4.653293 4.269971 13 H 6.186886 5.126182 4.666060 5.177597 4.782246 14 H 6.086971 5.082144 4.887953 5.287289 4.227526 15 C 2.723041 2.536945 3.484175 2.847496 1.529811 16 H 2.502299 2.769713 3.737309 3.205570 2.171356 17 H 3.064541 2.803787 3.829304 2.675408 2.162825 18 H 3.733027 3.487307 4.319260 3.840818 2.174977 19 O 2.617305 2.364424 2.571273 3.346057 1.507028 20 O 3.865955 3.587221 3.816316 4.467001 2.366612 21 O 4.174515 3.305313 2.671115 3.868324 3.036656 22 H 4.477142 3.711727 3.231911 4.410306 3.099815 6 7 8 9 10 6 C 0.000000 7 H 1.098269 0.000000 8 H 1.098201 1.755107 0.000000 9 C 1.537788 2.145465 2.171447 0.000000 10 H 2.163096 2.445644 3.068770 1.096408 0.000000 11 C 2.530798 2.763261 2.714581 1.531934 2.147562 12 H 2.789929 2.571361 3.039380 2.184827 2.504005 13 H 3.480220 3.753544 3.731764 2.165101 2.475895 14 H 2.792617 3.153687 2.523023 2.179289 3.069164 15 C 2.528392 2.636062 2.784565 3.945923 4.235283 16 H 3.480993 3.685339 3.737375 4.785415 5.001810 17 H 2.827034 2.495658 3.256458 4.202097 4.305571 18 H 2.727516 2.852900 2.540929 4.238396 4.752528 19 O 2.479330 3.401609 2.609123 3.210422 3.719553 20 O 2.840066 3.753151 2.416226 3.692347 4.471270 21 O 2.477188 3.387891 2.847483 1.431367 1.997919 22 H 2.582351 3.610316 2.578149 1.980631 2.815476 11 12 13 14 15 11 C 0.000000 12 H 1.097484 0.000000 13 H 1.094709 1.778897 0.000000 14 H 1.097936 1.776089 1.776098 0.000000 15 C 5.049630 5.138774 5.999990 5.202719 0.000000 16 H 6.008617 6.167858 6.907067 6.166316 1.095262 17 H 5.192772 5.060394 6.149402 5.477442 1.095710 18 H 5.114854 5.199007 6.136927 5.045750 1.094132 19 O 4.512721 5.109064 5.223174 4.552647 2.438702 20 O 4.671445 5.285586 5.457716 4.397471 2.857008 21 O 2.443186 3.394353 2.657210 2.766987 4.511226 22 H 2.763951 3.754511 3.115270 2.699457 4.451968 16 17 18 19 20 16 H 0.000000 17 H 1.776023 0.000000 18 H 1.778136 1.778590 0.000000 19 O 2.635363 3.401035 2.733388 0.000000 20 O 3.147249 3.885519 2.613762 1.318959 0.000000 21 O 5.139656 5.028739 4.801636 2.936244 3.430275 22 H 5.056478 5.121782 4.550721 2.651508 2.801689 21 22 21 O 0.000000 22 H 0.971008 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 1 0 -2.039365 -1.225336 1.710145 2 6 0 -1.039019 -1.257293 1.265613 3 1 0 -0.318059 -0.894115 2.002535 4 1 0 -0.806130 -2.301379 1.026901 5 6 0 -0.993558 -0.415219 -0.006030 6 6 0 0.364871 -0.416324 -0.728128 7 1 0 0.420834 -1.338490 -1.321991 8 1 0 0.351608 0.410517 -1.450765 9 6 0 1.635805 -0.334669 0.133760 10 1 0 1.711345 -1.236348 0.752936 11 6 0 2.889567 -0.241195 -0.741549 12 1 0 2.981056 -1.113107 -1.401754 13 1 0 3.782203 -0.188991 -0.109992 14 1 0 2.861101 0.658642 -1.369997 15 6 0 -2.127734 -0.763098 -0.971921 16 1 0 -3.099753 -0.645720 -0.481002 17 1 0 -2.030863 -1.804292 -1.299199 18 1 0 -2.101350 -0.115799 -1.853642 19 8 0 -1.272076 0.971966 0.512892 20 8 0 -1.250103 1.900007 -0.424077 21 8 0 1.596642 0.729564 1.090152 22 1 0 1.312075 1.548903 0.653619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2592694 1.1067280 1.0176223 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 508.4358506940 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 = 508.4206936001 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.84D-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) = -462.048843080 A.U. after 20 cycles NFock= 20 Conv=0.16D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 ********************************************************************** 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 -- -19.36760 -19.32091 -19.25238 -10.37081 -10.34759 Alpha occ. eigenvalues -- -10.29966 -10.29155 -10.29004 -10.28166 -1.28846 Alpha occ. eigenvalues -- -1.12256 -0.98971 -0.89766 -0.86029 -0.80523 Alpha occ. eigenvalues -- -0.79701 -0.71162 -0.67124 -0.60967 -0.59649 Alpha occ. eigenvalues -- -0.58573 -0.56038 -0.55933 -0.53571 -0.51625 Alpha occ. eigenvalues -- -0.49413 -0.49002 -0.48401 -0.48047 -0.46844 Alpha occ. eigenvalues -- -0.45379 -0.44409 -0.43107 -0.40594 -0.37522 Alpha occ. eigenvalues -- -0.36414 -0.35247 Alpha virt. eigenvalues -- 0.02653 0.03399 0.03641 0.04190 0.05110 Alpha virt. eigenvalues -- 0.05412 0.05622 0.05934 0.06620 0.07589 Alpha virt. eigenvalues -- 0.07781 0.08106 0.09107 0.10086 0.10847 Alpha virt. eigenvalues -- 0.11021 0.11241 0.11683 0.12053 0.12293 Alpha virt. eigenvalues -- 0.13021 0.13311 0.13493 0.13935 0.14299 Alpha virt. eigenvalues -- 0.14770 0.14882 0.15110 0.15747 0.16506 Alpha virt. eigenvalues -- 0.17083 0.17647 0.17914 0.18350 0.19384 Alpha virt. eigenvalues -- 0.19977 0.20078 0.20618 0.20778 0.21369 Alpha virt. eigenvalues -- 0.21926 0.22510 0.22574 0.23396 0.24109 Alpha virt. eigenvalues -- 0.24428 0.24781 0.25418 0.25627 0.26285 Alpha virt. eigenvalues -- 0.27026 0.27089 0.27619 0.27946 0.28604 Alpha virt. eigenvalues -- 0.29016 0.29458 0.29913 0.30253 0.30924 Alpha virt. eigenvalues -- 0.31502 0.31954 0.32494 0.33029 0.33527 Alpha virt. eigenvalues -- 0.34100 0.34367 0.34611 0.34798 0.35159 Alpha virt. eigenvalues -- 0.35675 0.36623 0.36660 0.37143 0.37527 Alpha virt. eigenvalues -- 0.37853 0.38357 0.39027 0.39444 0.39641 Alpha virt. eigenvalues -- 0.39892 0.40828 0.40867 0.41582 0.41935 Alpha virt. eigenvalues -- 0.42563 0.42914 0.43370 0.43721 0.43882 Alpha virt. eigenvalues -- 0.44664 0.44882 0.45610 0.46146 0.46325 Alpha virt. eigenvalues -- 0.46587 0.47133 0.47716 0.48420 0.48672 Alpha virt. eigenvalues -- 0.48976 0.49452 0.49680 0.50293 0.50566 Alpha virt. eigenvalues -- 0.51568 0.51868 0.52297 0.52786 0.53014 Alpha virt. eigenvalues -- 0.53551 0.53943 0.54548 0.54899 0.55556 Alpha virt. eigenvalues -- 0.56214 0.56875 0.57057 0.57560 0.58873 Alpha virt. eigenvalues -- 0.59076 0.59376 0.60052 0.60778 0.61019 Alpha virt. eigenvalues -- 0.61327 0.62336 0.62737 0.63129 0.64112 Alpha virt. eigenvalues -- 0.64439 0.65739 0.66838 0.67098 0.67310 Alpha virt. eigenvalues -- 0.68375 0.69021 0.69828 0.70074 0.71076 Alpha virt. eigenvalues -- 0.72122 0.73133 0.73676 0.73943 0.74599 Alpha virt. eigenvalues -- 0.75386 0.76181 0.76674 0.77507 0.78033 Alpha virt. eigenvalues -- 0.78750 0.79621 0.79710 0.79828 0.80748 Alpha virt. eigenvalues -- 0.81205 0.81493 0.82213 0.83043 0.83496 Alpha virt. eigenvalues -- 0.84317 0.84843 0.85464 0.86086 0.86558 Alpha virt. eigenvalues -- 0.87119 0.87919 0.88895 0.89275 0.89483 Alpha virt. eigenvalues -- 0.89855 0.90613 0.91364 0.91792 0.92087 Alpha virt. eigenvalues -- 0.92607 0.93767 0.93990 0.94483 0.94858 Alpha virt. eigenvalues -- 0.95499 0.96283 0.96756 0.97117 0.97526 Alpha virt. eigenvalues -- 0.98525 0.98689 0.99511 0.99920 1.00600 Alpha virt. eigenvalues -- 1.01670 1.02062 1.03438 1.04109 1.04570 Alpha virt. eigenvalues -- 1.05088 1.05467 1.06020 1.07100 1.07403 Alpha virt. eigenvalues -- 1.07885 1.08285 1.09401 1.09910 1.10289 Alpha virt. eigenvalues -- 1.11358 1.11710 1.12169 1.12756 1.13290 Alpha virt. eigenvalues -- 1.13494 1.14063 1.14923 1.16341 1.16762 Alpha virt. eigenvalues -- 1.16988 1.17297 1.18275 1.18716 1.20963 Alpha virt. eigenvalues -- 1.21168 1.21416 1.21776 1.22253 1.24207 Alpha virt. eigenvalues -- 1.24801 1.25559 1.26516 1.27497 1.28155 Alpha virt. eigenvalues -- 1.28525 1.29008 1.29363 1.30618 1.31795 Alpha virt. eigenvalues -- 1.31940 1.32198 1.33243 1.34407 1.34608 Alpha virt. eigenvalues -- 1.35413 1.35833 1.36745 1.36940 1.38004 Alpha virt. eigenvalues -- 1.38962 1.39632 1.40374 1.40843 1.42024 Alpha virt. eigenvalues -- 1.42731 1.43621 1.44477 1.44861 1.46239 Alpha virt. eigenvalues -- 1.46280 1.47409 1.48096 1.48238 1.50310 Alpha virt. eigenvalues -- 1.51086 1.51412 1.52352 1.52393 1.52871 Alpha virt. eigenvalues -- 1.53754 1.55523 1.55787 1.56834 1.57096 Alpha virt. eigenvalues -- 1.58055 1.58413 1.59163 1.59553 1.59782 Alpha virt. eigenvalues -- 1.60490 1.61215 1.61822 1.62656 1.62835 Alpha virt. eigenvalues -- 1.63233 1.63625 1.64605 1.65066 1.65568 Alpha virt. eigenvalues -- 1.65634 1.66502 1.67035 1.68050 1.69349 Alpha virt. eigenvalues -- 1.70220 1.71196 1.71696 1.72420 1.72679 Alpha virt. eigenvalues -- 1.73538 1.73929 1.74877 1.75608 1.76039 Alpha virt. eigenvalues -- 1.77126 1.77831 1.78626 1.78788 1.80260 Alpha virt. eigenvalues -- 1.81472 1.81547 1.82045 1.82958 1.83405 Alpha virt. eigenvalues -- 1.84851 1.85560 1.86057 1.86388 1.86933 Alpha virt. eigenvalues -- 1.87567 1.88213 1.89699 1.90758 1.91799 Alpha virt. eigenvalues -- 1.92883 1.94524 1.94602 1.95059 1.96334 Alpha virt. eigenvalues -- 1.97548 1.97733 1.99013 1.99843 2.00797 Alpha virt. eigenvalues -- 2.02209 2.02482 2.03776 2.03927 2.04895 Alpha virt. eigenvalues -- 2.06257 2.07680 2.09257 2.10262 2.10651 Alpha virt. eigenvalues -- 2.11371 2.11693 2.12204 2.13583 2.14988 Alpha virt. eigenvalues -- 2.15426 2.16673 2.17704 2.18334 2.19635 Alpha virt. eigenvalues -- 2.19981 2.21032 2.23342 2.23788 2.24309 Alpha virt. eigenvalues -- 2.25481 2.26947 2.27997 2.28297 2.29288 Alpha virt. eigenvalues -- 2.30894 2.32590 2.32708 2.33370 2.34685 Alpha virt. eigenvalues -- 2.35188 2.35968 2.36907 2.38148 2.38884 Alpha virt. eigenvalues -- 2.41342 2.42341 2.44007 2.47230 2.47913 Alpha virt. eigenvalues -- 2.49799 2.51604 2.52605 2.54447 2.55223 Alpha virt. eigenvalues -- 2.57393 2.59767 2.60586 2.61421 2.62152 Alpha virt. eigenvalues -- 2.63134 2.68636 2.68909 2.69682 2.71049 Alpha virt. eigenvalues -- 2.72618 2.74009 2.74719 2.78523 2.79645 Alpha virt. eigenvalues -- 2.82068 2.83985 2.85915 2.90632 2.91260 Alpha virt. eigenvalues -- 2.93843 2.94929 2.98061 2.98541 3.01170 Alpha virt. eigenvalues -- 3.01853 3.02919 3.04980 3.06523 3.08152 Alpha virt. eigenvalues -- 3.10003 3.14979 3.18347 3.19209 3.20573 Alpha virt. eigenvalues -- 3.22538 3.23849 3.25706 3.28310 3.28751 Alpha virt. eigenvalues -- 3.29777 3.33271 3.33648 3.34503 3.36295 Alpha virt. eigenvalues -- 3.38010 3.38414 3.39196 3.42426 3.42753 Alpha virt. eigenvalues -- 3.44422 3.45443 3.46479 3.47417 3.48459 Alpha virt. eigenvalues -- 3.49467 3.50488 3.51010 3.52716 3.53908 Alpha virt. eigenvalues -- 3.54893 3.55223 3.56006 3.57342 3.58643 Alpha virt. eigenvalues -- 3.59713 3.59912 3.61630 3.61954 3.63350 Alpha virt. eigenvalues -- 3.64788 3.66250 3.66999 3.67751 3.69373 Alpha virt. eigenvalues -- 3.69557 3.71492 3.72021 3.73520 3.73870 Alpha virt. eigenvalues -- 3.75216 3.75695 3.76707 3.77711 3.78528 Alpha virt. eigenvalues -- 3.79350 3.80583 3.82273 3.84063 3.84284 Alpha virt. eigenvalues -- 3.85909 3.86283 3.88358 3.88593 3.89943 Alpha virt. eigenvalues -- 3.91468 3.92448 3.93391 3.93849 3.94317 Alpha virt. eigenvalues -- 3.95318 3.95555 3.98587 3.99991 4.01454 Alpha virt. eigenvalues -- 4.01746 4.02008 4.03650 4.05786 4.07890 Alpha virt. eigenvalues -- 4.08388 4.08804 4.09847 4.11526 4.11825 Alpha virt. eigenvalues -- 4.13142 4.13796 4.15950 4.16566 4.17843 Alpha virt. eigenvalues -- 4.19256 4.21292 4.22884 4.23542 4.26261 Alpha virt. eigenvalues -- 4.27597 4.28536 4.31812 4.32333 4.32818 Alpha virt. eigenvalues -- 4.34796 4.36877 4.37656 4.40689 4.40787 Alpha virt. eigenvalues -- 4.41973 4.43369 4.44518 4.45150 4.46526 Alpha virt. eigenvalues -- 4.47991 4.49129 4.50655 4.50796 4.53757 Alpha virt. eigenvalues -- 4.54578 4.56669 4.58416 4.58909 4.59658 Alpha virt. eigenvalues -- 4.61966 4.62474 4.63083 4.64645 4.65985 Alpha virt. eigenvalues -- 4.66742 4.68503 4.69785 4.70978 4.72795 Alpha virt. eigenvalues -- 4.72943 4.74462 4.76039 4.77728 4.79044 Alpha virt. eigenvalues -- 4.80629 4.82509 4.83200 4.84072 4.84953 Alpha virt. eigenvalues -- 4.86469 4.87522 4.89066 4.90194 4.91721 Alpha virt. eigenvalues -- 4.94841 4.96075 4.96525 4.99926 5.01418 Alpha virt. eigenvalues -- 5.02668 5.03396 5.06349 5.06522 5.08147 Alpha virt. eigenvalues -- 5.10872 5.12256 5.12975 5.13603 5.14238 Alpha virt. eigenvalues -- 5.16035 5.16775 5.19412 5.20053 5.22064 Alpha virt. eigenvalues -- 5.22329 5.23853 5.25204 5.26224 5.27887 Alpha virt. eigenvalues -- 5.30195 5.31393 5.32822 5.33744 5.36572 Alpha virt. eigenvalues -- 5.38033 5.38778 5.40593 5.42648 5.44123 Alpha virt. eigenvalues -- 5.45888 5.46387 5.49127 5.51945 5.52301 Alpha virt. eigenvalues -- 5.55421 5.57684 5.59051 5.60070 5.62799 Alpha virt. eigenvalues -- 5.64035 5.67493 5.69944 5.75249 5.77476 Alpha virt. eigenvalues -- 5.81313 5.84030 5.86705 5.88436 5.89351 Alpha virt. eigenvalues -- 5.89879 5.91697 5.93686 5.95053 5.97408 Alpha virt. eigenvalues -- 5.98282 6.01674 6.02779 6.05742 6.06675 Alpha virt. eigenvalues -- 6.10099 6.11234 6.24991 6.29390 6.32591 Alpha virt. eigenvalues -- 6.35795 6.38643 6.42026 6.47557 6.51353 Alpha virt. eigenvalues -- 6.53632 6.54624 6.56824 6.58659 6.61004 Alpha virt. eigenvalues -- 6.63459 6.66075 6.66662 6.68518 6.71172 Alpha virt. eigenvalues -- 6.73150 6.73581 6.78172 6.81964 6.85444 Alpha virt. eigenvalues -- 6.87248 6.90916 6.99809 7.02990 7.06430 Alpha virt. eigenvalues -- 7.07393 7.14015 7.18244 7.18788 7.19876 Alpha virt. eigenvalues -- 7.23427 7.31937 7.33604 7.40275 7.48294 Alpha virt. eigenvalues -- 7.53687 7.63662 7.80806 7.92658 7.98390 Alpha virt. eigenvalues -- 8.28896 8.37031 13.56530 15.71225 16.35447 Alpha virt. eigenvalues -- 17.16179 17.62144 17.71270 17.91439 18.57736 Alpha virt. eigenvalues -- 19.52346 Beta occ. eigenvalues -- -19.35820 -19.30446 -19.25232 -10.37116 -10.34760 Beta occ. eigenvalues -- -10.29949 -10.29134 -10.29004 -10.28164 -1.25927 Beta occ. eigenvalues -- -1.12240 -0.96805 -0.88493 -0.85157 -0.80418 Beta occ. eigenvalues -- -0.79629 -0.71067 -0.66315 -0.60360 -0.58217 Beta occ. eigenvalues -- -0.56526 -0.55654 -0.55164 -0.51757 -0.50366 Beta occ. eigenvalues -- -0.49200 -0.48745 -0.48195 -0.46964 -0.46184 Beta occ. eigenvalues -- -0.45289 -0.43896 -0.42412 -0.40476 -0.36070 Beta occ. eigenvalues -- -0.34564 Beta virt. eigenvalues -- -0.03354 0.02657 0.03405 0.03661 0.04203 Beta virt. eigenvalues -- 0.05131 0.05428 0.05634 0.05937 0.06638 Beta virt. eigenvalues -- 0.07600 0.07797 0.08146 0.09116 0.10109 Beta virt. eigenvalues -- 0.10863 0.11049 0.11325 0.11722 0.12066 Beta virt. eigenvalues -- 0.12340 0.13073 0.13386 0.13525 0.14041 Beta virt. eigenvalues -- 0.14335 0.14771 0.14974 0.15119 0.15756 Beta virt. eigenvalues -- 0.16517 0.17199 0.17807 0.17929 0.18597 Beta virt. eigenvalues -- 0.19442 0.20007 0.20103 0.20787 0.20808 Beta virt. eigenvalues -- 0.21577 0.22456 0.22530 0.22620 0.23438 Beta virt. eigenvalues -- 0.24154 0.24462 0.24893 0.25450 0.25653 Beta virt. eigenvalues -- 0.26319 0.27085 0.27215 0.27895 0.28132 Beta virt. eigenvalues -- 0.28801 0.29037 0.29587 0.29982 0.30323 Beta virt. eigenvalues -- 0.30953 0.31646 0.32017 0.32509 0.33081 Beta virt. eigenvalues -- 0.33586 0.34140 0.34409 0.34605 0.34822 Beta virt. eigenvalues -- 0.35165 0.35719 0.36628 0.36674 0.37186 Beta virt. eigenvalues -- 0.37570 0.37856 0.38390 0.39046 0.39486 Beta virt. eigenvalues -- 0.39663 0.39907 0.40827 0.40895 0.41579 Beta virt. eigenvalues -- 0.41932 0.42604 0.42938 0.43390 0.43745 Beta virt. eigenvalues -- 0.43912 0.44686 0.44903 0.45611 0.46163 Beta virt. eigenvalues -- 0.46376 0.46602 0.47195 0.47741 0.48490 Beta virt. eigenvalues -- 0.48719 0.49001 0.49466 0.49708 0.50317 Beta virt. eigenvalues -- 0.50575 0.51579 0.51927 0.52334 0.52807 Beta virt. eigenvalues -- 0.53027 0.53578 0.53961 0.54581 0.54901 Beta virt. eigenvalues -- 0.55572 0.56222 0.56889 0.57112 0.57599 Beta virt. eigenvalues -- 0.58895 0.59087 0.59389 0.60150 0.60790 Beta virt. eigenvalues -- 0.61051 0.61395 0.62380 0.62761 0.63125 Beta virt. eigenvalues -- 0.64207 0.64475 0.65770 0.66870 0.67159 Beta virt. eigenvalues -- 0.67412 0.68451 0.69058 0.69832 0.70093 Beta virt. eigenvalues -- 0.71164 0.72175 0.73306 0.73786 0.73975 Beta virt. eigenvalues -- 0.74691 0.75448 0.76217 0.76757 0.77562 Beta virt. eigenvalues -- 0.78159 0.78822 0.79646 0.79825 0.79943 Beta virt. eigenvalues -- 0.80879 0.81369 0.81557 0.82288 0.83141 Beta virt. eigenvalues -- 0.83592 0.84342 0.84971 0.85510 0.86172 Beta virt. eigenvalues -- 0.86646 0.87184 0.88027 0.88927 0.89315 Beta virt. eigenvalues -- 0.89528 0.89884 0.90661 0.91404 0.91892 Beta virt. eigenvalues -- 0.92113 0.92698 0.93802 0.94022 0.94509 Beta virt. eigenvalues -- 0.94948 0.95539 0.96521 0.96845 0.97176 Beta virt. eigenvalues -- 0.97597 0.98619 0.98762 0.99597 1.00025 Beta virt. eigenvalues -- 1.00686 1.01699 1.02147 1.03440 1.04179 Beta virt. eigenvalues -- 1.04603 1.05133 1.05519 1.06015 1.07153 Beta virt. eigenvalues -- 1.07430 1.07922 1.08386 1.09441 1.09937 Beta virt. eigenvalues -- 1.10353 1.11428 1.11756 1.12236 1.12805 Beta virt. eigenvalues -- 1.13395 1.13509 1.14088 1.14952 1.16412 Beta virt. eigenvalues -- 1.16808 1.17005 1.17329 1.18311 1.18734 Beta virt. eigenvalues -- 1.20992 1.21235 1.21443 1.21832 1.22467 Beta virt. eigenvalues -- 1.24239 1.24850 1.25626 1.26559 1.27549 Beta virt. eigenvalues -- 1.28216 1.28578 1.29049 1.29390 1.30659 Beta virt. eigenvalues -- 1.31833 1.32006 1.32279 1.33269 1.34416 Beta virt. eigenvalues -- 1.34679 1.35473 1.35923 1.36795 1.36963 Beta virt. eigenvalues -- 1.38093 1.39058 1.39724 1.40432 1.40950 Beta virt. eigenvalues -- 1.42079 1.42769 1.43655 1.44588 1.44928 Beta virt. eigenvalues -- 1.46282 1.46408 1.47767 1.48152 1.48303 Beta virt. eigenvalues -- 1.50363 1.51218 1.51578 1.52432 1.52515 Beta virt. eigenvalues -- 1.53060 1.53797 1.55575 1.55837 1.56864 Beta virt. eigenvalues -- 1.57131 1.58109 1.58499 1.59230 1.59604 Beta virt. eigenvalues -- 1.59874 1.60548 1.61291 1.61863 1.62661 Beta virt. eigenvalues -- 1.62866 1.63273 1.63697 1.64643 1.65131 Beta virt. eigenvalues -- 1.65623 1.65703 1.66557 1.67096 1.68136 Beta virt. eigenvalues -- 1.69365 1.70256 1.71220 1.71756 1.72505 Beta virt. eigenvalues -- 1.72738 1.73641 1.74050 1.74962 1.75673 Beta virt. eigenvalues -- 1.76095 1.77177 1.77896 1.78684 1.78815 Beta virt. eigenvalues -- 1.80317 1.81567 1.81670 1.82164 1.83007 Beta virt. eigenvalues -- 1.83511 1.84906 1.85670 1.86169 1.86555 Beta virt. eigenvalues -- 1.87000 1.87652 1.88274 1.89892 1.90820 Beta virt. eigenvalues -- 1.91932 1.92946 1.94594 1.94703 1.95165 Beta virt. eigenvalues -- 1.96485 1.97606 1.97796 1.99231 1.99937 Beta virt. eigenvalues -- 2.00973 2.02277 2.02600 2.03846 2.04246 Beta virt. eigenvalues -- 2.04976 2.06366 2.07858 2.09389 2.10345 Beta virt. eigenvalues -- 2.10726 2.11470 2.11941 2.12328 2.13732 Beta virt. eigenvalues -- 2.15231 2.15998 2.17145 2.17943 2.18432 Beta virt. eigenvalues -- 2.20077 2.20163 2.21361 2.23608 2.24173 Beta virt. eigenvalues -- 2.24980 2.25707 2.27136 2.28169 2.28568 Beta virt. eigenvalues -- 2.29597 2.31184 2.32788 2.33192 2.33561 Beta virt. eigenvalues -- 2.35066 2.35485 2.36274 2.37208 2.38414 Beta virt. eigenvalues -- 2.39304 2.41821 2.42625 2.44160 2.47613 Beta virt. eigenvalues -- 2.48121 2.50101 2.51712 2.52777 2.54676 Beta virt. eigenvalues -- 2.55699 2.57637 2.60032 2.60925 2.61748 Beta virt. eigenvalues -- 2.62571 2.63667 2.69197 2.69363 2.69910 Beta virt. eigenvalues -- 2.71305 2.72772 2.74110 2.74896 2.78712 Beta virt. eigenvalues -- 2.79996 2.82204 2.84327 2.86020 2.90851 Beta virt. eigenvalues -- 2.91543 2.93924 2.95222 2.98217 2.98710 Beta virt. eigenvalues -- 3.01443 3.02108 3.03247 3.05170 3.06754 Beta virt. eigenvalues -- 3.08278 3.10231 3.15119 3.18438 3.19429 Beta virt. eigenvalues -- 3.20934 3.22780 3.24014 3.25992 3.28415 Beta virt. eigenvalues -- 3.29158 3.29958 3.33358 3.33747 3.34853 Beta virt. eigenvalues -- 3.36685 3.38111 3.38535 3.39699 3.42528 Beta virt. eigenvalues -- 3.42816 3.44450 3.45588 3.46528 3.47470 Beta virt. eigenvalues -- 3.48525 3.49605 3.50515 3.51218 3.52784 Beta virt. eigenvalues -- 3.53981 3.55006 3.55333 3.56050 3.57400 Beta virt. eigenvalues -- 3.58691 3.59785 3.59994 3.61677 3.61991 Beta virt. eigenvalues -- 3.63389 3.64869 3.66313 3.67080 3.67788 Beta virt. eigenvalues -- 3.69451 3.69666 3.71532 3.72042 3.73574 Beta virt. eigenvalues -- 3.73907 3.75271 3.75792 3.76786 3.77749 Beta virt. eigenvalues -- 3.78614 3.79387 3.80629 3.82343 3.84100 Beta virt. eigenvalues -- 3.84343 3.85931 3.86314 3.88390 3.88655 Beta virt. eigenvalues -- 3.89994 3.91529 3.92511 3.93437 3.93903 Beta virt. eigenvalues -- 3.94407 3.95393 3.95628 3.98676 4.00028 Beta virt. eigenvalues -- 4.01480 4.01810 4.02057 4.03691 4.05833 Beta virt. eigenvalues -- 4.08012 4.08464 4.08872 4.09978 4.11601 Beta virt. eigenvalues -- 4.11884 4.13237 4.13875 4.16028 4.16591 Beta virt. eigenvalues -- 4.17932 4.19335 4.21554 4.22958 4.23576 Beta virt. eigenvalues -- 4.26330 4.27662 4.28670 4.31851 4.32390 Beta virt. eigenvalues -- 4.33060 4.34900 4.37039 4.37732 4.40800 Beta virt. eigenvalues -- 4.41034 4.42090 4.43436 4.44538 4.45356 Beta virt. eigenvalues -- 4.46798 4.48116 4.49189 4.50705 4.51120 Beta virt. eigenvalues -- 4.53790 4.54901 4.56772 4.58500 4.59008 Beta virt. eigenvalues -- 4.59757 4.62476 4.62702 4.63272 4.64844 Beta virt. eigenvalues -- 4.66528 4.67174 4.68787 4.69856 4.71023 Beta virt. eigenvalues -- 4.72987 4.73823 4.74563 4.76878 4.78022 Beta virt. eigenvalues -- 4.79092 4.80710 4.82819 4.83448 4.84123 Beta virt. eigenvalues -- 4.85072 4.86902 4.87675 4.89323 4.90310 Beta virt. eigenvalues -- 4.91869 4.95104 4.96195 4.96791 4.99959 Beta virt. eigenvalues -- 5.01573 5.02738 5.03443 5.06388 5.06593 Beta virt. eigenvalues -- 5.08249 5.10897 5.12397 5.13036 5.13753 Beta virt. eigenvalues -- 5.14397 5.16220 5.16854 5.19443 5.20081 Beta virt. eigenvalues -- 5.22112 5.22363 5.23979 5.25226 5.26296 Beta virt. eigenvalues -- 5.27933 5.30234 5.31497 5.32881 5.33830 Beta virt. eigenvalues -- 5.36616 5.38096 5.38802 5.40642 5.42706 Beta virt. eigenvalues -- 5.44154 5.45958 5.46414 5.49163 5.51990 Beta virt. eigenvalues -- 5.52327 5.55639 5.57720 5.59101 5.60118 Beta virt. eigenvalues -- 5.62884 5.64081 5.67511 5.69999 5.75555 Beta virt. eigenvalues -- 5.78197 5.81398 5.84267 5.86744 5.88581 Beta virt. eigenvalues -- 5.89391 5.89904 5.91795 5.93951 5.95225 Beta virt. eigenvalues -- 5.97562 5.98419 6.02121 6.03023 6.06372 Beta virt. eigenvalues -- 6.07997 6.10818 6.12108 6.26016 6.31913 Beta virt. eigenvalues -- 6.36030 6.37290 6.40504 6.42372 6.47865 Beta virt. eigenvalues -- 6.52828 6.53722 6.56112 6.57187 6.59892 Beta virt. eigenvalues -- 6.61772 6.64374 6.67019 6.67873 6.69359 Beta virt. eigenvalues -- 6.72009 6.73767 6.75203 6.78646 6.83473 Beta virt. eigenvalues -- 6.89890 6.91430 6.92523 7.01550 7.05256 Beta virt. eigenvalues -- 7.07957 7.08677 7.14086 7.19735 7.20637 Beta virt. eigenvalues -- 7.22414 7.24463 7.32901 7.35642 7.41852 Beta virt. eigenvalues -- 7.51450 7.53917 7.63750 7.81883 7.92872 Beta virt. eigenvalues -- 7.99661 8.28927 8.38013 13.59208 15.72648 Beta virt. eigenvalues -- 16.35464 17.16175 17.62160 17.71282 17.91461 Beta virt. eigenvalues -- 18.57746 19.52375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.469055 0.543862 -0.008549 -0.009503 -0.163019 0.025565 2 C 0.543862 6.866102 0.388174 0.377874 -0.688815 -0.059026 3 H -0.008549 0.388174 0.446617 -0.042396 -0.058858 -0.082580 4 H -0.009503 0.377874 -0.042396 0.398298 -0.016139 0.020931 5 C -0.163019 -0.688815 -0.058858 -0.016139 7.025832 -0.694872 6 C 0.025565 -0.059026 -0.082580 0.020931 -0.694872 6.731923 7 H 0.009244 0.037536 0.007524 -0.009986 -0.114385 0.251361 8 H 0.004547 0.055957 -0.009245 0.012589 -0.097898 0.391690 9 C 0.003838 -0.035645 -0.004067 -0.009771 0.084806 -0.056526 10 H 0.002384 -0.014801 -0.017879 0.005321 0.061335 -0.078943 11 C -0.002664 -0.021627 -0.002347 0.000781 0.006779 0.069747 12 H -0.000073 0.002730 0.000363 0.000068 -0.001914 -0.007957 13 H -0.000184 -0.002119 -0.000157 -0.000176 -0.001765 0.007845 14 H -0.000353 -0.004890 -0.000175 -0.000163 0.017860 -0.008448 15 C -0.042899 -0.177702 0.031418 -0.039842 -0.698692 0.046728 16 H -0.014824 -0.027479 -0.004192 0.003063 -0.058902 0.003581 17 H -0.005841 -0.021555 0.003311 -0.006443 -0.021079 -0.027900 18 H -0.000047 0.005327 0.003162 -0.003255 -0.123870 -0.015386 19 O 0.023991 0.064764 0.034579 -0.005464 -0.333789 0.091832 20 O -0.002635 0.013065 -0.005046 0.000350 -0.096813 -0.031376 21 O 0.002815 0.016231 0.014244 -0.001000 -0.068053 0.005480 22 H -0.000639 -0.003183 0.001303 0.000148 0.007528 0.009597 7 8 9 10 11 12 1 H 0.009244 0.004547 0.003838 0.002384 -0.002664 -0.000073 2 C 0.037536 0.055957 -0.035645 -0.014801 -0.021627 0.002730 3 H 0.007524 -0.009245 -0.004067 -0.017879 -0.002347 0.000363 4 H -0.009986 0.012589 -0.009771 0.005321 0.000781 0.000068 5 C -0.114385 -0.097898 0.084806 0.061335 0.006779 -0.001914 6 C 0.251361 0.391690 -0.056526 -0.078943 0.069747 -0.007957 7 H 0.664673 -0.063641 -0.068244 -0.029314 -0.000785 -0.008902 8 H -0.063641 0.661912 -0.023680 0.041041 -0.081142 -0.008059 9 C -0.068244 -0.023680 5.772307 0.443172 -0.369445 0.002684 10 H -0.029314 0.041041 0.443172 0.554739 -0.203554 -0.006238 11 C -0.000785 -0.081142 -0.369445 -0.203554 6.613881 0.408056 12 H -0.008902 -0.008059 0.002684 -0.006238 0.408056 0.371077 13 H 0.001422 -0.002394 -0.058329 -0.026946 0.447430 -0.022000 14 H 0.003366 -0.017811 -0.069218 -0.008399 0.427561 0.000544 15 C -0.044321 -0.153323 -0.011670 -0.010868 -0.005653 0.002338 16 H -0.005291 -0.006410 -0.000443 -0.000796 0.000978 0.000132 17 H -0.007285 -0.008676 0.006480 -0.000297 -0.000747 0.000327 18 H -0.004263 -0.020971 0.001020 -0.000271 -0.000929 0.000328 19 O -0.003648 -0.009390 0.026688 -0.001710 0.002968 -0.000757 20 O 0.016158 -0.033471 0.011959 -0.003439 0.000020 0.000797 21 O -0.005111 -0.004374 -0.321075 -0.005514 0.050130 0.001338 22 H -0.000602 0.005537 0.032248 -0.019616 0.024166 -0.001166 13 14 15 16 17 18 1 H -0.000184 -0.000353 -0.042899 -0.014824 -0.005841 -0.000047 2 C -0.002119 -0.004890 -0.177702 -0.027479 -0.021555 0.005327 3 H -0.000157 -0.000175 0.031418 -0.004192 0.003311 0.003162 4 H -0.000176 -0.000163 -0.039842 0.003063 -0.006443 -0.003255 5 C -0.001765 0.017860 -0.698692 -0.058902 -0.021079 -0.123870 6 C 0.007845 -0.008448 0.046728 0.003581 -0.027900 -0.015386 7 H 0.001422 0.003366 -0.044321 -0.005291 -0.007285 -0.004263 8 H -0.002394 -0.017811 -0.153323 -0.006410 -0.008676 -0.020971 9 C -0.058329 -0.069218 -0.011670 -0.000443 0.006480 0.001020 10 H -0.026946 -0.008399 -0.010868 -0.000796 -0.000297 -0.000271 11 C 0.447430 0.427561 -0.005653 0.000978 -0.000747 -0.000929 12 H -0.022000 0.000544 0.002338 0.000132 0.000327 0.000328 13 H 0.393793 0.002159 0.000447 0.000051 0.000054 -0.000156 14 H 0.002159 0.372864 -0.001495 0.000042 -0.000206 -0.000383 15 C 0.000447 -0.001495 7.162186 0.443766 0.464844 0.490669 16 H 0.000051 0.000042 0.443766 0.407710 0.004291 -0.008486 17 H 0.000054 -0.000206 0.464844 0.004291 0.367783 0.004651 18 H -0.000156 -0.000383 0.490669 -0.008486 0.004651 0.374865 19 O 0.000854 0.001293 0.051223 -0.020581 -0.007838 0.020455 20 O -0.000365 -0.001075 0.028727 0.004755 -0.002279 0.012729 21 O -0.002518 0.015643 0.019992 0.000759 0.001087 0.002252 22 H 0.008218 0.001679 -0.004047 -0.000008 -0.000005 -0.000149 19 20 21 22 1 H 0.023991 -0.002635 0.002815 -0.000639 2 C 0.064764 0.013065 0.016231 -0.003183 3 H 0.034579 -0.005046 0.014244 0.001303 4 H -0.005464 0.000350 -0.001000 0.000148 5 C -0.333789 -0.096813 -0.068053 0.007528 6 C 0.091832 -0.031376 0.005480 0.009597 7 H -0.003648 0.016158 -0.005111 -0.000602 8 H -0.009390 -0.033471 -0.004374 0.005537 9 C 0.026688 0.011959 -0.321075 0.032248 10 H -0.001710 -0.003439 -0.005514 -0.019616 11 C 0.002968 0.000020 0.050130 0.024166 12 H -0.000757 0.000797 0.001338 -0.001166 13 H 0.000854 -0.000365 -0.002518 0.008218 14 H 0.001293 -0.001075 0.015643 0.001679 15 C 0.051223 0.028727 0.019992 -0.004047 16 H -0.020581 0.004755 0.000759 -0.000008 17 H -0.007838 -0.002279 0.001087 -0.000005 18 H 0.020455 0.012729 0.002252 -0.000149 19 O 8.687213 -0.291102 -0.023304 0.000541 20 O -0.291102 8.796714 0.008326 0.004298 21 O -0.023304 0.008326 8.836268 0.163262 22 H 0.000541 0.004298 0.163262 0.625832 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000632 0.000830 -0.001032 0.001127 -0.006814 0.001275 2 C 0.000830 0.015723 -0.001250 -0.000360 -0.012105 -0.004644 3 H -0.001032 -0.001250 -0.002551 0.002731 0.000762 0.000889 4 H 0.001127 -0.000360 0.002731 -0.002844 0.000494 -0.002003 5 C -0.006814 -0.012105 0.000762 0.000494 -0.053574 0.036804 6 C 0.001275 -0.004644 0.000889 -0.002003 0.036804 -0.001327 7 H 0.001006 0.002708 -0.001059 0.000672 -0.026574 0.004218 8 H -0.000441 -0.002415 0.000456 -0.000487 0.020378 -0.013412 9 C -0.001474 -0.005961 0.001458 0.000596 0.008742 -0.007947 10 H -0.000351 -0.000386 0.000161 0.000016 0.002278 -0.000652 11 C 0.000091 0.000295 -0.000176 0.000124 0.001993 -0.000688 12 H 0.000008 0.000217 -0.000006 0.000036 -0.000421 0.000500 13 H 0.000006 -0.000184 -0.000007 -0.000038 0.000713 -0.000952 14 H 0.000017 0.000160 -0.000049 0.000027 -0.001165 0.000730 15 C 0.002378 0.002689 -0.000027 -0.000855 0.004638 0.006246 16 H 0.001095 0.002828 0.000053 -0.000057 -0.015032 0.001899 17 H -0.001351 -0.004887 0.000077 -0.000186 0.013322 -0.003296 18 H 0.000582 0.003061 0.000032 0.000159 -0.007799 0.003350 19 O 0.003102 0.007407 -0.000142 0.001016 0.003189 -0.008922 20 O -0.000165 0.000146 -0.000047 -0.000023 0.039614 -0.011262 21 O 0.000565 0.003033 -0.000417 -0.000134 -0.010453 0.006212 22 H -0.000104 -0.000417 -0.000033 0.000017 0.005269 -0.003039 7 8 9 10 11 12 1 H 0.001006 -0.000441 -0.001474 -0.000351 0.000091 0.000008 2 C 0.002708 -0.002415 -0.005961 -0.000386 0.000295 0.000217 3 H -0.001059 0.000456 0.001458 0.000161 -0.000176 -0.000006 4 H 0.000672 -0.000487 0.000596 0.000016 0.000124 0.000036 5 C -0.026574 0.020378 0.008742 0.002278 0.001993 -0.000421 6 C 0.004218 -0.013412 -0.007947 -0.000652 -0.000688 0.000500 7 H 0.051908 -0.018463 -0.020260 -0.005524 0.000435 -0.000686 8 H -0.018463 0.004509 0.008039 0.001449 -0.000526 0.000518 9 C -0.020260 0.008039 0.019707 -0.001428 -0.000289 0.000574 10 H -0.005524 0.001449 -0.001428 0.003911 -0.000124 0.000319 11 C 0.000435 -0.000526 -0.000289 -0.000124 0.000027 -0.000673 12 H -0.000686 0.000518 0.000574 0.000319 -0.000673 0.000130 13 H -0.000045 -0.000097 -0.000042 -0.000430 0.000691 -0.000236 14 H -0.000894 0.000960 -0.000220 0.000344 -0.000128 -0.000201 15 C 0.009649 -0.001307 0.002520 -0.000416 0.000078 -0.000088 16 H 0.001888 -0.001066 -0.000648 -0.000152 0.000083 0.000004 17 H -0.006088 0.002169 0.000989 0.000242 -0.000199 -0.000029 18 H 0.004562 -0.002818 -0.000752 -0.000191 0.000222 0.000025 19 O -0.004831 0.004093 0.006976 0.000432 -0.001446 -0.000100 20 O 0.002947 -0.004566 -0.006702 -0.000437 0.000561 0.000046 21 O 0.004127 -0.002201 -0.006140 0.000757 0.000875 -0.000131 22 H -0.000655 -0.000172 0.001140 -0.000018 -0.001077 0.000044 13 14 15 16 17 18 1 H 0.000006 0.000017 0.002378 0.001095 -0.001351 0.000582 2 C -0.000184 0.000160 0.002689 0.002828 -0.004887 0.003061 3 H -0.000007 -0.000049 -0.000027 0.000053 0.000077 0.000032 4 H -0.000038 0.000027 -0.000855 -0.000057 -0.000186 0.000159 5 C 0.000713 -0.001165 0.004638 -0.015032 0.013322 -0.007799 6 C -0.000952 0.000730 0.006246 0.001899 -0.003296 0.003350 7 H -0.000045 -0.000894 0.009649 0.001888 -0.006088 0.004562 8 H -0.000097 0.000960 -0.001307 -0.001066 0.002169 -0.002818 9 C -0.000042 -0.000220 0.002520 -0.000648 0.000989 -0.000752 10 H -0.000430 0.000344 -0.000416 -0.000152 0.000242 -0.000191 11 C 0.000691 -0.000128 0.000078 0.000083 -0.000199 0.000222 12 H -0.000236 -0.000201 -0.000088 0.000004 -0.000029 0.000025 13 H 0.000589 0.000303 0.000012 0.000006 -0.000007 -0.000004 14 H 0.000303 0.000230 -0.000067 0.000001 -0.000026 0.000012 15 C 0.000012 -0.000067 -0.002244 0.003938 0.002809 -0.003834 16 H 0.000006 0.000001 0.003938 0.005509 -0.005339 0.002697 17 H -0.000007 -0.000026 0.002809 -0.005339 0.003772 -0.001846 18 H -0.000004 0.000012 -0.003834 0.002697 -0.001846 0.001364 19 O 0.000079 0.000195 -0.020022 0.007024 -0.002736 0.002822 20 O -0.000110 -0.000100 -0.007401 -0.003799 0.002668 -0.006023 21 O -0.000016 -0.000099 0.000043 0.000194 -0.000172 0.000240 22 H 0.000051 0.000133 0.000337 -0.000023 0.000035 -0.000025 19 20 21 22 1 H 0.003102 -0.000165 0.000565 -0.000104 2 C 0.007407 0.000146 0.003033 -0.000417 3 H -0.000142 -0.000047 -0.000417 -0.000033 4 H 0.001016 -0.000023 -0.000134 0.000017 5 C 0.003189 0.039614 -0.010453 0.005269 6 C -0.008922 -0.011262 0.006212 -0.003039 7 H -0.004831 0.002947 0.004127 -0.000655 8 H 0.004093 -0.004566 -0.002201 -0.000172 9 C 0.006976 -0.006702 -0.006140 0.001140 10 H 0.000432 -0.000437 0.000757 -0.000018 11 C -0.001446 0.000561 0.000875 -0.001077 12 H -0.000100 0.000046 -0.000131 0.000044 13 H 0.000079 -0.000110 -0.000016 0.000051 14 H 0.000195 -0.000100 -0.000099 0.000133 15 C -0.020022 -0.007401 0.000043 0.000337 16 H 0.007024 -0.003799 0.000194 -0.000023 17 H -0.002736 0.002668 -0.000172 0.000035 18 H 0.002822 -0.006023 0.000240 -0.000025 19 O 0.492507 -0.178662 -0.008030 -0.000227 20 O -0.178662 0.858777 0.008323 -0.002800 21 O -0.008030 0.008323 0.005606 0.000929 22 H -0.000227 -0.002800 0.000929 -0.001436 Mulliken charges and spin densities: 1 2 1 H 0.165929 0.000982 2 C -1.314780 0.006488 3 H 0.304795 -0.000177 4 H 0.324715 0.000028 5 C 2.034722 0.004258 6 C -0.593267 0.003978 7 H 0.374496 -0.000959 8 H 0.367213 -0.005401 9 C 0.642910 -0.001124 10 H 0.320593 -0.000201 11 C -1.363603 0.000152 12 H 0.266283 -0.000148 13 H 0.254836 0.000282 14 H 0.269605 0.000163 15 C -1.551824 -0.000924 16 H 0.278282 0.001102 17 H 0.257322 -0.000079 18 H 0.262708 -0.004164 19 O -0.308818 0.303723 20 O -0.430298 0.690984 21 O -0.706876 0.003109 22 H 0.145057 -0.002072 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.519342 0.007321 5 C 2.034722 0.004258 6 C 0.148442 -0.002382 9 C 0.963503 -0.001325 11 C -0.572879 0.000450 15 C -0.753511 -0.004066 19 O -0.308818 0.303723 20 O -0.430298 0.690984 21 O -0.561819 0.001037 Electronic spatial extent (au): = 1356.9857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1217 Y= -2.9110 Z= -1.5346 Tot= 3.2930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2513 YY= -56.7402 ZZ= -58.1902 XY= 3.1797 XZ= -2.5702 YZ= -0.9269 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8092 YY= 0.3203 ZZ= -1.1296 XY= 3.1797 XZ= -2.5702 YZ= -0.9269 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1462 YYY= 6.5518 ZZZ= 1.1505 XYY= 7.6689 XXY= -3.1523 XXZ= -2.6061 XZZ= -6.0800 YZZ= 0.9127 YYZ= 1.9104 XYZ= -2.0583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1041.2536 YYYY= -387.3835 ZZZZ= -328.5765 XXXY= -10.1317 XXXZ= -0.7889 YYYX= 11.0809 YYYZ= 9.3691 ZZZX= 0.4894 ZZZY= -3.1513 XXYY= -247.2321 XXZZ= -237.6143 YYZZ= -116.7059 XXYZ= -6.0830 YYXZ= 0.9756 ZZXY= -5.8437 N-N= 5.084206936001D+02 E-N=-2.096788451467D+03 KE= 4.590032690432D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.37434 -0.13357 -0.12486 2 C(13) -0.00101 -1.13749 -0.40589 -0.37943 3 H(1) -0.00011 -0.49854 -0.17789 -0.16629 4 H(1) -0.00050 -2.21680 -0.79101 -0.73944 5 C(13) -0.00929 -10.43934 -3.72502 -3.48219 6 C(13) 0.00143 1.60345 0.57215 0.53485 7 H(1) -0.00045 -1.99821 -0.71301 -0.66653 8 H(1) -0.00022 -0.98514 -0.35152 -0.32861 9 C(13) -0.00044 -0.49693 -0.17732 -0.16576 10 H(1) 0.00021 0.92546 0.33023 0.30870 11 C(13) 0.00109 1.22505 0.43713 0.40863 12 H(1) -0.00003 -0.11447 -0.04085 -0.03818 13 H(1) 0.00002 0.09264 0.03305 0.03090 14 H(1) -0.00002 -0.07399 -0.02640 -0.02468 15 C(13) 0.00351 3.94751 1.40857 1.31675 16 H(1) -0.00025 -1.10829 -0.39547 -0.36969 17 H(1) -0.00036 -1.62871 -0.58117 -0.54328 18 H(1) -0.00012 -0.53551 -0.19108 -0.17863 19 O(17) 0.04172 -25.29346 -9.02533 -8.43699 20 O(17) 0.03896 -23.61592 -8.42675 -7.87742 21 O(17) 0.00053 -0.32078 -0.11446 -0.10700 22 H(1) 0.00001 0.03673 0.01310 0.01225 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003627 0.004736 -0.001109 2 Atom -0.003972 0.007640 -0.003669 3 Atom -0.003245 0.003047 0.000198 4 Atom -0.002096 0.004147 -0.002051 5 Atom -0.005531 0.011606 -0.006075 6 Atom 0.005082 -0.003005 -0.002077 7 Atom -0.001510 0.003199 -0.001689 8 Atom 0.000873 0.000309 -0.001182 9 Atom 0.003686 -0.000316 -0.003370 10 Atom 0.001123 0.000668 -0.001791 11 Atom 0.002911 -0.001362 -0.001549 12 Atom 0.001005 -0.000205 -0.000800 13 Atom 0.001672 -0.000714 -0.000958 14 Atom 0.002643 -0.001382 -0.001261 15 Atom -0.006404 -0.000408 0.006812 16 Atom 0.001909 0.002964 -0.004873 17 Atom -0.003165 0.004980 -0.001815 18 Atom -0.006390 0.004130 0.002260 19 Atom 1.566743 -0.765533 -0.801210 20 Atom 2.715600 -1.381651 -1.333949 21 Atom 0.010131 -0.007416 -0.002714 22 Atom 0.011986 -0.006661 -0.005325 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002518 -0.001375 -0.005491 2 Atom -0.000965 0.000567 -0.004691 3 Atom -0.002983 0.002386 -0.006205 4 Atom -0.000773 0.000252 -0.001681 5 Atom -0.003320 -0.000196 0.002568 6 Atom -0.003648 -0.015406 0.000931 7 Atom -0.002991 -0.001852 0.003095 8 Atom -0.009574 -0.008602 0.006485 9 Atom -0.004061 0.000010 -0.000264 10 Atom -0.002992 0.000805 -0.000779 11 Atom -0.001312 -0.001424 0.000079 12 Atom -0.001365 -0.000730 0.000487 13 Atom -0.000883 0.000007 -0.000010 14 Atom -0.001015 -0.001382 0.000194 15 Atom 0.006444 0.013936 0.008910 16 Atom 0.007581 0.002085 0.002401 17 Atom 0.001125 0.000905 0.002968 18 Atom 0.004657 0.003907 0.008467 19 Atom 0.355901 0.442151 0.109397 20 Atom 0.618462 0.755332 0.134466 21 Atom 0.006144 -0.006376 -0.004074 22 Atom -0.000119 0.005531 -0.001022 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -2.389 -0.853 -0.797 -0.5133 0.5385 0.6682 1 H(1) Bbb -0.0042 -2.253 -0.804 -0.752 0.8278 0.1052 0.5511 Bcc 0.0087 4.642 1.656 1.548 0.2265 0.8360 -0.4997 Baa -0.0054 -0.724 -0.258 -0.241 -0.1518 0.3248 0.9335 2 C(13) Bbb -0.0040 -0.541 -0.193 -0.180 0.9850 0.1280 0.1157 Bcc 0.0094 1.265 0.451 0.422 -0.0819 0.9371 -0.3393 Baa -0.0047 -2.531 -0.903 -0.844 -0.0226 0.6175 0.7862 3 H(1) Bbb -0.0044 -2.359 -0.842 -0.787 0.9555 0.2448 -0.1647 Bcc 0.0092 4.890 1.745 1.631 -0.2942 0.7475 -0.5956 Baa -0.0025 -1.327 -0.474 -0.443 -0.1777 0.2223 0.9587 4 H(1) Bbb -0.0022 -1.165 -0.416 -0.389 0.9769 0.1577 0.1445 Bcc 0.0047 2.492 0.889 0.831 -0.1191 0.9622 -0.2451 Baa -0.0066 -0.885 -0.316 -0.295 -0.4963 -0.2093 0.8425 5 C(13) Bbb -0.0060 -0.803 -0.286 -0.268 0.8493 0.0842 0.5212 Bcc 0.0126 1.688 0.602 0.563 -0.1801 0.9742 0.1360 Baa -0.0145 -1.949 -0.696 -0.650 0.6276 0.1368 0.7664 6 C(13) Bbb -0.0034 -0.451 -0.161 -0.150 0.0417 0.9771 -0.2085 Bcc 0.0179 2.400 0.856 0.801 0.7774 -0.1628 -0.6075 Baa -0.0035 -1.853 -0.661 -0.618 0.5960 -0.1022 0.7965 7 H(1) Bbb -0.0028 -1.495 -0.534 -0.499 0.6901 0.5724 -0.4429 Bcc 0.0063 3.348 1.195 1.117 -0.4106 0.8136 0.4117 Baa -0.0097 -5.149 -1.837 -1.718 0.7741 0.4629 0.4318 8 H(1) Bbb -0.0070 -3.715 -1.326 -1.239 -0.0102 -0.6729 0.7396 Bcc 0.0166 8.864 3.163 2.957 0.6330 -0.5770 -0.5162 Baa -0.0035 -0.463 -0.165 -0.154 0.1669 0.2955 0.9406 9 C(13) Bbb -0.0028 -0.371 -0.132 -0.124 0.5017 0.7958 -0.3391 Bcc 0.0062 0.834 0.298 0.278 0.8488 -0.5285 0.0154 Baa -0.0021 -1.126 -0.402 -0.376 0.6349 0.7430 0.2119 10 H(1) Bbb -0.0020 -1.066 -0.380 -0.356 -0.2801 -0.0342 0.9594 Bcc 0.0041 2.192 0.782 0.731 0.7201 -0.6684 0.1864 Baa -0.0021 -0.287 -0.103 -0.096 0.3537 0.5157 0.7804 11 C(13) Bbb -0.0015 -0.203 -0.072 -0.068 0.0600 0.8201 -0.5691 Bcc 0.0037 0.491 0.175 0.164 0.9334 -0.2482 -0.2591 Baa -0.0011 -0.585 -0.209 -0.195 0.4643 0.8492 -0.2517 12 H(1) Bbb -0.0011 -0.565 -0.201 -0.188 0.3736 0.0699 0.9249 Bcc 0.0022 1.149 0.410 0.383 0.8030 -0.5235 -0.2848 Baa -0.0010 -0.537 -0.192 -0.179 0.3089 0.9385 0.1543 13 H(1) Bbb -0.0010 -0.511 -0.182 -0.170 -0.0515 -0.1455 0.9880 Bcc 0.0020 1.048 0.374 0.349 0.9497 -0.3132 0.0033 Baa -0.0018 -0.951 -0.339 -0.317 0.3613 0.5497 0.7532 14 H(1) Bbb -0.0015 -0.814 -0.290 -0.271 0.0010 0.8075 -0.5898 Bcc 0.0033 1.765 0.630 0.589 0.9325 -0.2138 -0.2912 Baa -0.0153 -2.048 -0.731 -0.683 0.8551 -0.0622 -0.5147 15 C(13) Bbb -0.0059 -0.797 -0.285 -0.266 -0.1866 0.8893 -0.4174 Bcc 0.0212 2.845 1.015 0.949 0.4837 0.4530 0.7489 Baa -0.0056 -2.963 -1.057 -0.988 0.0679 -0.3262 0.9429 16 H(1) Bbb -0.0051 -2.738 -0.977 -0.913 0.7417 -0.6156 -0.2663 Bcc 0.0107 5.701 2.034 1.902 0.6673 0.7174 0.2001 Baa -0.0036 -1.944 -0.694 -0.648 0.8395 0.0756 -0.5380 17 H(1) Bbb -0.0026 -1.414 -0.504 -0.472 0.5239 -0.3748 0.7649 Bcc 0.0063 3.358 1.198 1.120 0.1438 0.9240 0.3543 Baa -0.0083 -4.403 -1.571 -1.469 0.9547 -0.2592 -0.1461 18 H(1) Bbb -0.0053 -2.834 -1.011 -0.945 -0.0604 -0.6497 0.7578 Bcc 0.0136 7.237 2.582 2.414 0.2913 0.7146 0.6360 Baa -0.9042 65.429 23.347 21.825 -0.0915 -0.4614 0.8825 19 O(17) Bbb -0.7978 57.727 20.598 19.256 -0.2131 0.8747 0.4353 Bcc 1.7020 -123.156 -43.945 -41.081 0.9728 0.1482 0.1783 Baa -1.4945 108.144 38.588 36.073 0.0155 0.7295 -0.6838 20 O(17) Bbb -1.4498 104.909 37.434 34.994 -0.2276 0.6685 0.7080 Bcc 2.9444 -213.053 -76.023 -71.067 0.9736 0.1447 0.1764 Baa -0.0101 0.733 0.261 0.244 -0.1639 0.9172 0.3631 21 O(17) Bbb -0.0050 0.359 0.128 0.120 0.4622 -0.2538 0.8497 Bcc 0.0151 -1.092 -0.390 -0.364 0.8715 0.3071 -0.3823 Baa -0.0078 -4.142 -1.478 -1.382 -0.2002 0.6548 0.7288 22 H(1) Bbb -0.0058 -3.120 -1.113 -1.041 0.1986 0.7556 -0.6242 Bcc 0.0136 7.262 2.591 2.422 0.9594 -0.0198 0.2813 --------------------------------------------------------------------------------- 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 1 0.003328445 0.000213826 -0.002014104 2 6 0.000042461 0.000127740 -0.001225543 3 1 -0.001862397 -0.000686756 -0.002755784 4 1 -0.000518526 0.003909036 0.000184384 5 6 -0.000639988 0.005327790 0.000982827 6 6 -0.000207773 -0.000598056 0.000751420 7 1 -0.000326879 0.002984872 0.002285865 8 1 0.000080906 -0.002200292 0.002559580 9 6 -0.000623399 0.004281586 0.002689326 10 1 -0.000637089 0.002134733 -0.002189127 11 6 -0.000738931 -0.000096322 0.000227925 12 1 -0.000918687 0.003114019 0.002638251 13 1 -0.003498876 -0.000260960 -0.001997516 14 1 -0.000609019 -0.002993949 0.002457584 15 6 0.000896039 -0.000167089 0.000821112 16 1 0.003679671 -0.000240055 -0.001219477 17 1 0.000223768 0.003574856 0.001447432 18 1 0.000562447 -0.001878195 0.003133649 19 8 0.001530641 0.006731849 -0.016666595 20 8 0.000061302 -0.016256009 0.014421597 21 8 -0.003188320 0.003614333 -0.010857020 22 1 0.003364203 -0.010636957 0.004324213 ------------------------------------------------------------------- Cartesian Forces: Max 0.016666595 RMS 0.004459925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021681579 RMS 0.003379498 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00258 0.00266 0.00276 0.00344 0.00372 Eigenvalues --- 0.00424 0.01277 0.02988 0.03727 0.04003 Eigenvalues --- 0.04654 0.04707 0.05500 0.05576 0.05595 Eigenvalues --- 0.05629 0.05693 0.05743 0.06127 0.06925 Eigenvalues --- 0.07316 0.09151 0.12783 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16130 0.17000 Eigenvalues --- 0.17050 0.20390 0.22003 0.25000 0.28659 Eigenvalues --- 0.28716 0.29246 0.29441 0.29810 0.31651 Eigenvalues --- 0.33874 0.33882 0.33911 0.33962 0.34083 Eigenvalues --- 0.34122 0.34161 0.34212 0.34226 0.34274 Eigenvalues --- 0.34340 0.34464 0.40794 0.53172 0.62191 RFO step: Lambda=-3.14373665D-03 EMin= 2.57638532D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02717065 RMS(Int)= 0.00009107 Iteration 2 RMS(Cart)= 0.00014719 RMS(Int)= 0.00001033 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06951 -0.00385 0.00000 -0.01115 -0.01115 2.05836 R2 2.06555 -0.00331 0.00000 -0.00953 -0.00953 2.05602 R3 2.07124 -0.00387 0.00000 -0.01125 -0.01125 2.05999 R4 2.88345 -0.00684 0.00000 -0.02270 -0.02270 2.86074 R5 2.90720 -0.00781 0.00000 -0.02694 -0.02694 2.88026 R6 2.89092 -0.00691 0.00000 -0.02322 -0.02322 2.86770 R7 2.84787 -0.00983 0.00000 -0.03077 -0.03077 2.81710 R8 2.07543 -0.00376 0.00000 -0.01099 -0.01099 2.06443 R9 2.07530 -0.00334 0.00000 -0.00977 -0.00977 2.06553 R10 2.90600 -0.00722 0.00000 -0.02488 -0.02488 2.88112 R11 2.07191 -0.00304 0.00000 -0.00883 -0.00883 2.06308 R12 2.89494 -0.00663 0.00000 -0.02244 -0.02244 2.87249 R13 2.70489 -0.00959 0.00000 -0.02333 -0.02333 2.68156 R14 2.07394 -0.00414 0.00000 -0.01207 -0.01207 2.06187 R15 2.06870 -0.00402 0.00000 -0.01162 -0.01162 2.05709 R16 2.07480 -0.00384 0.00000 -0.01123 -0.01123 2.06357 R17 2.06975 -0.00384 0.00000 -0.01112 -0.01112 2.05863 R18 2.07059 -0.00381 0.00000 -0.01105 -0.01105 2.05954 R19 2.06761 -0.00362 0.00000 -0.01046 -0.01046 2.05715 R20 2.49247 -0.02168 0.00000 -0.03469 -0.03469 2.45778 R21 1.83494 -0.01190 0.00000 -0.02226 -0.02226 1.81268 A1 1.89562 0.00074 0.00000 0.00523 0.00523 1.90084 A2 1.88629 0.00072 0.00000 0.00514 0.00513 1.89143 A3 1.92773 -0.00046 0.00000 -0.00210 -0.00210 1.92562 A4 1.89990 0.00064 0.00000 0.00250 0.00248 1.90238 A5 1.93784 -0.00077 0.00000 -0.00510 -0.00511 1.93272 A6 1.91544 -0.00079 0.00000 -0.00523 -0.00525 1.91020 A7 2.00103 -0.00084 0.00000 -0.00779 -0.00779 1.99324 A8 1.95909 0.00059 0.00000 0.00219 0.00216 1.96125 A9 1.78801 0.00013 0.00000 0.00271 0.00272 1.79073 A10 1.93705 -0.00008 0.00000 -0.00211 -0.00212 1.93493 A11 1.90231 0.00037 0.00000 0.00350 0.00351 1.90581 A12 1.86472 -0.00011 0.00000 0.00283 0.00282 1.86754 A13 1.87486 0.00049 0.00000 -0.00005 -0.00008 1.87478 A14 1.87303 0.00073 0.00000 0.00322 0.00323 1.87625 A15 2.05631 -0.00217 0.00000 -0.01139 -0.01140 2.04491 A16 1.85145 -0.00010 0.00000 0.00571 0.00570 1.85715 A17 1.88130 0.00062 0.00000 0.00138 0.00135 1.88265 A18 1.91644 0.00060 0.00000 0.00276 0.00276 1.91920 A19 1.90688 0.00001 0.00000 -0.00074 -0.00072 1.90616 A20 1.93842 -0.00081 0.00000 -0.00743 -0.00745 1.93097 A21 1.97290 -0.00013 0.00000 -0.00391 -0.00394 1.96896 A22 1.89280 0.00038 0.00000 0.00473 0.00472 1.89752 A23 1.80905 0.00032 0.00000 0.00947 0.00947 1.81852 A24 1.93778 0.00033 0.00000 -0.00055 -0.00061 1.93717 A25 1.94278 -0.00063 0.00000 -0.00405 -0.00406 1.93872 A26 1.91837 -0.00021 0.00000 -0.00071 -0.00071 1.91766 A27 1.93461 -0.00091 0.00000 -0.00599 -0.00600 1.92860 A28 1.89332 0.00052 0.00000 0.00397 0.00397 1.89729 A29 1.88489 0.00068 0.00000 0.00305 0.00303 1.88792 A30 1.88839 0.00062 0.00000 0.00422 0.00422 1.89261 A31 1.92900 -0.00052 0.00000 -0.00286 -0.00286 1.92614 A32 1.91679 -0.00065 0.00000 -0.00413 -0.00414 1.91264 A33 1.93520 -0.00078 0.00000 -0.00501 -0.00502 1.93018 A34 1.89039 0.00065 0.00000 0.00438 0.00438 1.89476 A35 1.89569 0.00072 0.00000 0.00470 0.00469 1.90038 A36 1.89583 0.00066 0.00000 0.00333 0.00332 1.89915 A37 1.98228 -0.00364 0.00000 -0.01437 -0.01437 1.96792 A38 1.91241 -0.00219 0.00000 -0.01341 -0.01341 1.89900 D1 -3.12012 0.00016 0.00000 0.00622 0.00622 -3.11390 D2 -0.88891 -0.00015 0.00000 -0.00159 -0.00159 -0.89050 D3 1.10524 0.00005 0.00000 0.00412 0.00412 1.10935 D4 1.05908 0.00006 0.00000 0.00440 0.00441 1.06349 D5 -2.99289 -0.00025 0.00000 -0.00341 -0.00340 -2.99629 D6 -0.99875 -0.00006 0.00000 0.00230 0.00231 -0.99644 D7 -1.04214 0.00027 0.00000 0.00798 0.00797 -1.03417 D8 1.18907 -0.00004 0.00000 0.00017 0.00016 1.18923 D9 -3.09997 0.00015 0.00000 0.00588 0.00588 -3.09410 D10 1.41320 -0.00013 0.00000 0.00857 0.00858 1.42178 D11 -2.88557 0.00034 0.00000 0.01666 0.01667 -2.86890 D12 -0.71341 0.00017 0.00000 0.01471 0.01472 -0.69869 D13 -0.82912 -0.00016 0.00000 0.01406 0.01405 -0.81507 D14 1.15529 0.00031 0.00000 0.02215 0.02214 1.17743 D15 -2.95573 0.00013 0.00000 0.02020 0.02019 -2.93554 D16 -2.87812 -0.00021 0.00000 0.00970 0.00971 -2.86841 D17 -0.89371 0.00026 0.00000 0.01780 0.01780 -0.87591 D18 1.27846 0.00008 0.00000 0.01585 0.01584 1.29430 D19 0.99280 0.00038 0.00000 0.00721 0.00721 1.00001 D20 -1.09187 0.00032 0.00000 0.00619 0.00619 -1.08567 D21 3.09598 0.00042 0.00000 0.00791 0.00791 3.10389 D22 -3.02569 -0.00034 0.00000 -0.00341 -0.00342 -3.02910 D23 1.17283 -0.00040 0.00000 -0.00443 -0.00443 1.16840 D24 -0.92251 -0.00029 0.00000 -0.00271 -0.00271 -0.92522 D25 -0.95388 0.00001 0.00000 0.00134 0.00134 -0.95254 D26 -3.03855 -0.00005 0.00000 0.00032 0.00032 -3.03823 D27 1.14930 0.00005 0.00000 0.00204 0.00204 1.15134 D28 3.11347 -0.00056 0.00000 -0.01903 -0.01902 3.09445 D29 0.98680 0.00017 0.00000 -0.01313 -0.01313 0.97367 D30 -1.10748 0.00012 0.00000 -0.01415 -0.01416 -1.12164 D31 1.12828 0.00001 0.00000 -0.00532 -0.00532 1.12295 D32 -3.06770 -0.00001 0.00000 -0.00455 -0.00455 -3.07226 D33 -0.87621 -0.00031 0.00000 -0.01426 -0.01424 -0.89045 D34 -0.99503 0.00038 0.00000 0.00162 0.00161 -0.99342 D35 1.09217 0.00036 0.00000 0.00239 0.00238 1.09455 D36 -2.99952 0.00006 0.00000 -0.00732 -0.00730 -3.00683 D37 -3.00450 -0.00016 0.00000 -0.00735 -0.00735 -3.01185 D38 -0.91729 -0.00018 0.00000 -0.00657 -0.00658 -0.92387 D39 1.27420 -0.00048 0.00000 -0.01628 -0.01627 1.25793 D40 -1.03868 0.00001 0.00000 0.00195 0.00195 -1.03673 D41 -3.13680 -0.00009 0.00000 0.00007 0.00007 -3.13672 D42 1.05966 -0.00015 0.00000 -0.00094 -0.00092 1.05874 D43 1.05691 -0.00022 0.00000 -0.00046 -0.00047 1.05644 D44 -1.04121 -0.00033 0.00000 -0.00235 -0.00235 -1.04356 D45 -3.12793 -0.00039 0.00000 -0.00335 -0.00335 -3.13128 D46 3.03353 0.00055 0.00000 0.01322 0.01321 3.04675 D47 0.93542 0.00044 0.00000 0.01133 0.01133 0.94675 D48 -1.15131 0.00038 0.00000 0.01033 0.01033 -1.14097 D49 -0.83729 0.00037 0.00000 0.00681 0.00681 -0.83049 D50 -2.89973 0.00023 0.00000 0.00386 0.00387 -2.89587 D51 1.35454 -0.00054 0.00000 -0.00660 -0.00660 1.34794 Item Value Threshold Converged? Maximum Force 0.021682 0.000450 NO RMS Force 0.003379 0.000300 NO Maximum Displacement 0.078207 0.001800 NO RMS Displacement 0.027136 0.001200 NO Predicted change in Energy=-1.592703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.006118 -1.221347 1.698011 2 6 0 -1.012622 -1.242750 1.251983 3 1 0 -0.292289 -0.870666 1.977525 4 1 0 -0.768110 -2.276492 1.007210 5 6 0 -0.984172 -0.405919 -0.009213 6 6 0 0.359634 -0.405090 -0.728431 7 1 0 0.411793 -1.318776 -1.325010 8 1 0 0.352411 0.426651 -1.437563 9 6 0 1.612640 -0.339778 0.137699 10 1 0 1.675251 -1.243031 0.747701 11 6 0 2.858463 -0.248719 -0.728447 12 1 0 2.939671 -1.111731 -1.391097 13 1 0 3.745120 -0.207761 -0.098263 14 1 0 2.830794 0.652356 -1.344682 15 6 0 -2.108171 -0.762443 -0.964407 16 1 0 -3.073602 -0.650231 -0.472372 17 1 0 -2.000450 -1.798538 -1.284885 18 1 0 -2.083200 -0.119066 -1.842183 19 8 0 -1.266411 0.965055 0.503718 20 8 0 -1.232479 1.868741 -0.431038 21 8 0 1.572981 0.717007 1.083879 22 1 0 1.297963 1.520754 0.638372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089235 0.000000 3 H 1.771528 1.087996 0.000000 4 H 1.767257 1.090102 1.773207 0.000000 5 C 2.150328 1.513840 2.154488 2.139823 0.000000 6 C 3.485782 2.550843 2.822050 2.790412 1.524168 7 H 3.872265 2.945443 3.406357 2.783638 2.124464 8 H 4.255629 3.447300 3.709649 3.813065 2.125985 9 C 4.038211 2.991487 2.701029 3.189809 2.601805 10 H 3.802109 2.734769 2.349965 2.665595 2.888980 11 C 5.522486 4.460438 4.199565 4.502933 3.912525 12 H 5.832275 4.756433 4.674536 4.566857 4.219516 13 H 6.109884 5.052769 4.587920 5.086351 4.734278 14 H 6.013689 5.010583 4.807318 5.202082 4.178203 15 C 2.703604 2.518593 3.458916 2.824071 1.517524 16 H 2.485208 2.751749 3.712989 3.185778 2.154049 17 H 3.038231 2.778561 3.797641 2.645902 2.144655 18 H 3.708630 3.461599 4.285141 3.808278 2.156368 19 O 2.598818 2.344934 2.547723 3.318046 1.490747 20 O 3.831450 3.544330 3.766893 4.412159 2.326730 21 O 4.116347 3.248730 2.607401 3.801002 2.999140 22 H 4.422545 3.654077 3.168774 4.338638 3.056072 6 7 8 9 10 6 C 0.000000 7 H 1.092451 0.000000 8 H 1.093030 1.750061 0.000000 9 C 1.524622 2.130725 2.158018 0.000000 10 H 2.147548 2.428620 3.051741 1.091737 0.000000 11 C 2.503717 2.736257 2.690588 1.520058 2.137209 12 H 2.755913 2.537203 3.010430 2.166596 2.488063 13 H 3.449285 3.721603 3.702252 2.149552 2.464102 14 H 2.757642 3.120467 2.490371 2.160019 3.050548 15 C 2.504685 2.605717 2.773497 3.903552 4.180497 16 H 3.451488 3.649921 3.718715 4.735973 4.938785 17 H 2.796664 2.459816 3.242026 4.148029 4.236835 18 H 2.699942 2.816338 2.528582 4.198557 4.700718 19 O 2.457542 3.372907 2.584383 3.182058 3.686265 20 O 2.791697 3.696361 2.367402 3.646330 4.418987 21 O 2.452708 3.360880 2.816339 1.419021 1.991287 22 H 2.541159 3.564141 2.529947 1.952248 2.791560 11 12 13 14 15 11 C 0.000000 12 H 1.091095 0.000000 13 H 1.088563 1.771250 0.000000 14 H 1.091992 1.768053 1.768997 0.000000 15 C 4.998704 5.077871 5.942969 5.151663 0.000000 16 H 5.951150 6.100532 6.843296 6.108973 1.089379 17 H 5.130360 4.988765 6.078668 5.417690 1.089864 18 H 5.067272 5.139853 6.084277 4.998993 1.088599 19 O 4.472814 5.059100 5.182019 4.505713 2.418305 20 O 4.616048 5.216489 5.403618 4.338724 2.823906 21 O 2.422729 3.367139 2.640235 2.735723 4.464876 22 H 2.726608 3.707280 3.085283 2.652581 4.402685 16 17 18 19 20 16 H 0.000000 17 H 1.769306 0.000000 18 H 1.771839 1.771455 0.000000 19 O 2.613013 3.372737 2.710297 0.000000 20 O 3.120362 3.842885 2.581943 1.300604 0.000000 21 O 5.087434 4.970755 4.756943 2.908653 3.389995 22 H 5.005748 5.059263 4.502713 2.627347 2.769092 21 22 21 O 0.000000 22 H 0.959230 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 1 0 -1.995545 -1.228842 1.703953 2 6 0 -1.003670 -1.245937 1.254149 3 1 0 -0.281793 -0.873475 1.977960 4 1 0 -0.756822 -2.278256 1.005746 5 6 0 -0.982598 -0.405725 -0.004942 6 6 0 0.358486 -0.398765 -0.729189 7 1 0 0.411284 -1.310718 -1.328358 8 1 0 0.345976 0.434801 -1.436102 9 6 0 1.614526 -0.331755 0.132405 10 1 0 1.682276 -1.236398 0.739794 11 6 0 2.856792 -0.234491 -0.738164 12 1 0 2.938230 -1.095506 -1.403378 13 1 0 3.745677 -0.192377 -0.111204 14 1 0 2.823966 0.668100 -1.351922 15 6 0 -2.109049 -0.763303 -0.956848 16 1 0 -3.072974 -0.655432 -0.460904 17 1 0 -1.999266 -1.798211 -1.280448 18 1 0 -2.089405 -0.117557 -1.833019 19 8 0 -1.267230 0.963003 0.512643 20 8 0 -1.239660 1.869234 -0.419857 21 8 0 1.575090 0.722421 1.081500 22 1 0 1.295868 1.526457 0.639140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3083555 1.1314536 1.0421629 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 513.7472629680 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 = 513.7319981812 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000590 -0.001270 -0.001503 Ang= -0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -462.050325996 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 0.000057965 -0.000173918 0.000126594 2 6 -0.000092436 -0.001405508 0.000345640 3 1 -0.000347210 -0.000142882 0.000150970 4 1 -0.000041580 -0.000085303 0.000325955 5 6 -0.000845893 0.002578034 0.002307374 6 6 0.000309947 -0.001336403 -0.000390159 7 1 -0.000029569 0.000299375 -0.000184533 8 1 0.000321435 -0.000291148 -0.000058864 9 6 0.000617575 0.001449207 0.001044069 10 1 0.000125278 -0.000359425 -0.000289464 11 6 0.000894351 -0.000696839 0.000033863 12 1 0.000155660 0.000126906 -0.000086402 13 1 0.000242418 0.000014150 -0.000261471 14 1 -0.000005982 0.000024783 0.000027154 15 6 -0.000720099 -0.000474614 -0.000210697 16 1 -0.000200946 -0.000073046 -0.000218300 17 1 -0.000158835 0.000124843 -0.000028827 18 1 -0.000083600 -0.000110183 -0.000106331 19 8 0.000499670 0.001358538 -0.006072907 20 8 -0.000789460 -0.001075399 0.004112596 21 8 -0.000197645 -0.000027305 -0.001399782 22 1 0.000288955 0.000276137 0.000833520 ------------------------------------------------------------------- Cartesian Forces: Max 0.006072907 RMS 0.001129546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005371875 RMS 0.000820706 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.48D-03 DEPred=-1.59D-03 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4623D-01 Trust test= 9.31D-01 RLast= 1.15D-01 DXMaxT set to 3.46D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00265 0.00278 0.00343 0.00372 Eigenvalues --- 0.00424 0.01277 0.03052 0.03738 0.04116 Eigenvalues --- 0.04694 0.04715 0.05546 0.05619 0.05640 Eigenvalues --- 0.05656 0.05734 0.05788 0.06120 0.06888 Eigenvalues --- 0.07255 0.09030 0.12695 0.15954 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16087 0.16268 0.16908 Eigenvalues --- 0.16969 0.20342 0.22118 0.24526 0.28656 Eigenvalues --- 0.28957 0.29340 0.29665 0.30667 0.32866 Eigenvalues --- 0.33878 0.33885 0.33934 0.34010 0.34094 Eigenvalues --- 0.34140 0.34179 0.34219 0.34258 0.34325 Eigenvalues --- 0.34445 0.36542 0.40865 0.52389 0.57981 RFO step: Lambda=-3.23470768D-04 EMin= 2.59582248D-03 Quartic linear search produced a step of -0.06400. Iteration 1 RMS(Cart)= 0.03154693 RMS(Int)= 0.00039860 Iteration 2 RMS(Cart)= 0.00052933 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05836 0.00000 0.00071 -0.00193 -0.00121 2.05714 R2 2.05602 -0.00018 0.00061 -0.00212 -0.00151 2.05451 R3 2.05999 0.00000 0.00072 -0.00193 -0.00121 2.05878 R4 2.86074 0.00180 0.00145 0.00174 0.00319 2.86394 R5 2.88026 0.00274 0.00172 0.00432 0.00605 2.88631 R6 2.86770 0.00134 0.00149 0.00027 0.00176 2.86946 R7 2.81710 -0.00036 0.00197 -0.00635 -0.00438 2.81272 R8 2.06443 -0.00015 0.00070 -0.00230 -0.00160 2.06283 R9 2.06553 -0.00019 0.00063 -0.00219 -0.00156 2.06396 R10 2.88112 0.00172 0.00159 0.00132 0.00291 2.88403 R11 2.06308 0.00014 0.00056 -0.00112 -0.00056 2.06252 R12 2.87249 0.00119 0.00144 -0.00007 0.00137 2.87386 R13 2.68156 -0.00019 0.00149 -0.00444 -0.00295 2.67862 R14 2.06187 -0.00004 0.00077 -0.00217 -0.00140 2.06047 R15 2.05709 0.00005 0.00074 -0.00187 -0.00112 2.05596 R16 2.06357 0.00001 0.00072 -0.00191 -0.00119 2.06238 R17 2.05863 0.00007 0.00071 -0.00171 -0.00100 2.05763 R18 2.05954 -0.00012 0.00071 -0.00224 -0.00153 2.05801 R19 2.05715 0.00002 0.00067 -0.00175 -0.00108 2.05608 R20 2.45778 -0.00372 0.00222 -0.01152 -0.00930 2.44849 R21 1.81268 -0.00024 0.00142 -0.00422 -0.00280 1.80989 A1 1.90084 -0.00031 -0.00033 -0.00148 -0.00181 1.89903 A2 1.89143 -0.00030 -0.00033 -0.00106 -0.00138 1.89005 A3 1.92562 0.00014 0.00013 0.00001 0.00014 1.92577 A4 1.90238 -0.00027 -0.00016 -0.00033 -0.00049 1.90189 A5 1.93272 0.00031 0.00033 0.00100 0.00133 1.93405 A6 1.91020 0.00041 0.00034 0.00179 0.00212 1.91232 A7 1.99324 0.00006 0.00050 -0.00158 -0.00112 1.99212 A8 1.96125 -0.00044 -0.00014 -0.00628 -0.00643 1.95482 A9 1.79073 0.00022 -0.00017 0.00470 0.00452 1.79525 A10 1.93493 0.00000 0.00014 -0.00293 -0.00281 1.93212 A11 1.90581 0.00038 -0.00022 0.00809 0.00787 1.91368 A12 1.86754 -0.00020 -0.00018 -0.00070 -0.00087 1.86667 A13 1.87478 -0.00076 0.00000 -0.00285 -0.00284 1.87194 A14 1.87625 -0.00031 -0.00021 0.00160 0.00139 1.87765 A15 2.04491 0.00214 0.00073 0.00856 0.00928 2.05419 A16 1.85715 0.00015 -0.00036 -0.00358 -0.00395 1.85320 A17 1.88265 -0.00043 -0.00009 -0.00093 -0.00102 1.88163 A18 1.91920 -0.00093 -0.00018 -0.00389 -0.00409 1.91512 A19 1.90616 -0.00028 0.00005 -0.00402 -0.00398 1.90218 A20 1.93097 0.00036 0.00048 0.00073 0.00120 1.93217 A21 1.96896 0.00021 0.00025 0.00292 0.00317 1.97213 A22 1.89752 -0.00029 -0.00030 -0.00450 -0.00481 1.89271 A23 1.81852 0.00021 -0.00061 0.00393 0.00333 1.82185 A24 1.93717 -0.00025 0.00004 0.00064 0.00068 1.93785 A25 1.93872 0.00024 0.00026 0.00077 0.00103 1.93975 A26 1.91766 0.00048 0.00005 0.00302 0.00306 1.92072 A27 1.92860 -0.00019 0.00038 -0.00252 -0.00213 1.92647 A28 1.89729 -0.00029 -0.00025 -0.00027 -0.00052 1.89677 A29 1.88792 -0.00009 -0.00019 -0.00060 -0.00079 1.88712 A30 1.89261 -0.00018 -0.00027 -0.00045 -0.00072 1.89188 A31 1.92614 0.00038 0.00018 0.00190 0.00208 1.92822 A32 1.91264 0.00011 0.00027 -0.00024 0.00003 1.91267 A33 1.93018 0.00013 0.00032 -0.00017 0.00015 1.93034 A34 1.89476 -0.00024 -0.00028 -0.00058 -0.00086 1.89390 A35 1.90038 -0.00022 -0.00030 -0.00013 -0.00043 1.89994 A36 1.89915 -0.00017 -0.00021 -0.00082 -0.00103 1.89811 A37 1.96792 0.00537 0.00092 0.01761 0.01853 1.98645 A38 1.89900 0.00159 0.00086 0.00695 0.00781 1.90681 D1 -3.11390 0.00036 -0.00040 0.01985 0.01945 -3.09445 D2 -0.89050 0.00003 0.00010 0.00888 0.00899 -0.88151 D3 1.10935 -0.00027 -0.00026 0.00795 0.00768 1.11704 D4 1.06349 0.00045 -0.00028 0.02105 0.02076 1.08425 D5 -2.99629 0.00012 0.00022 0.01007 0.01030 -2.98600 D6 -0.99644 -0.00018 -0.00015 0.00914 0.00899 -0.98745 D7 -1.03417 0.00032 -0.00051 0.01967 0.01916 -1.01501 D8 1.18923 0.00000 -0.00001 0.00870 0.00870 1.19793 D9 -3.09410 -0.00031 -0.00038 0.00777 0.00739 -3.08671 D10 1.42178 -0.00021 -0.00055 -0.01684 -0.01739 1.40439 D11 -2.86890 -0.00056 -0.00107 -0.02158 -0.02266 -2.89156 D12 -0.69869 -0.00051 -0.00094 -0.01920 -0.02013 -0.71882 D13 -0.81507 0.00033 -0.00090 -0.00430 -0.00519 -0.82027 D14 1.17743 -0.00001 -0.00142 -0.00904 -0.01047 1.16697 D15 -2.93554 0.00004 -0.00129 -0.00665 -0.00794 -2.94348 D16 -2.86841 0.00035 -0.00062 -0.00666 -0.00728 -2.87569 D17 -0.87591 0.00000 -0.00114 -0.01141 -0.01255 -0.88846 D18 1.29430 0.00005 -0.00101 -0.00902 -0.01002 1.28428 D19 1.00001 0.00008 -0.00046 0.00956 0.00909 1.00910 D20 -1.08567 0.00007 -0.00040 0.00925 0.00884 -1.07683 D21 3.10389 0.00013 -0.00051 0.01052 0.01001 3.11390 D22 -3.02910 -0.00020 0.00022 -0.00025 -0.00002 -3.02912 D23 1.16840 -0.00020 0.00028 -0.00055 -0.00026 1.16814 D24 -0.92522 -0.00014 0.00017 0.00072 0.00090 -0.92432 D25 -0.95254 0.00014 -0.00009 0.00746 0.00738 -0.94516 D26 -3.03823 0.00014 -0.00002 0.00716 0.00713 -3.03109 D27 1.15134 0.00020 -0.00013 0.00843 0.00830 1.15964 D28 3.09445 0.00045 0.00122 0.04867 0.04991 -3.13883 D29 0.97367 0.00008 0.00084 0.04409 0.04492 1.01859 D30 -1.12164 -0.00002 0.00091 0.04351 0.04441 -1.07723 D31 1.12295 -0.00001 0.00034 -0.02846 -0.02812 1.09483 D32 -3.07226 -0.00033 0.00029 -0.03610 -0.03580 -3.10806 D33 -0.89045 -0.00022 0.00091 -0.03248 -0.03156 -0.92201 D34 -0.99342 -0.00014 -0.00010 -0.02986 -0.02997 -1.02339 D35 1.09455 -0.00046 -0.00015 -0.03750 -0.03765 1.05691 D36 -3.00683 -0.00035 0.00047 -0.03388 -0.03341 -3.04023 D37 -3.01185 0.00041 0.00047 -0.02302 -0.02256 -3.03441 D38 -0.92387 0.00009 0.00042 -0.03065 -0.03024 -0.95411 D39 1.25793 0.00021 0.00104 -0.02704 -0.02600 1.23193 D40 -1.03673 0.00030 -0.00013 0.01066 0.01053 -1.02620 D41 -3.13672 0.00020 0.00000 0.00851 0.00850 -3.12822 D42 1.05874 0.00022 0.00006 0.00874 0.00880 1.06753 D43 1.05644 -0.00001 0.00003 0.00333 0.00336 1.05980 D44 -1.04356 -0.00011 0.00015 0.00118 0.00133 -1.04223 D45 -3.13128 -0.00009 0.00021 0.00141 0.00163 -3.12966 D46 3.04675 -0.00006 -0.00085 0.00582 0.00498 3.05173 D47 0.94675 -0.00017 -0.00073 0.00368 0.00295 0.94970 D48 -1.14097 -0.00014 -0.00066 0.00390 0.00324 -1.13773 D49 -0.83049 -0.00028 -0.00044 -0.00808 -0.00851 -0.83900 D50 -2.89587 -0.00018 -0.00025 -0.00717 -0.00742 -2.90329 D51 1.34794 0.00017 0.00042 -0.00439 -0.00396 1.34398 Item Value Threshold Converged? Maximum Force 0.005372 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.148177 0.001800 NO RMS Displacement 0.031523 0.001200 NO Predicted change in Energy=-1.729144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.019763 -1.260242 1.678914 2 6 0 -1.020739 -1.260292 1.246498 3 1 0 -0.317602 -0.890313 1.988600 4 1 0 -0.758776 -2.286469 0.991040 5 6 0 -0.987176 -0.402000 -0.002119 6 6 0 0.362114 -0.392924 -0.717787 7 1 0 0.418880 -1.305979 -1.313360 8 1 0 0.352174 0.434968 -1.430109 9 6 0 1.620679 -0.317546 0.142161 10 1 0 1.673858 -1.206980 0.772495 11 6 0 2.865727 -0.270679 -0.729870 12 1 0 2.928685 -1.148949 -1.372947 13 1 0 3.756468 -0.230776 -0.106440 14 1 0 2.850782 0.615753 -1.366335 15 6 0 -2.104270 -0.757696 -0.967149 16 1 0 -3.073844 -0.652744 -0.482892 17 1 0 -1.990376 -1.790682 -1.292739 18 1 0 -2.075753 -0.110285 -1.841136 19 8 0 -1.284213 0.958641 0.523092 20 8 0 -1.310891 1.877569 -0.389955 21 8 0 1.600889 0.763206 1.059104 22 1 0 1.342244 1.562643 0.599442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088593 0.000000 3 H 1.769210 1.087199 0.000000 4 H 1.765334 1.089460 1.771726 0.000000 5 C 2.151438 1.515531 2.156325 2.142371 0.000000 6 C 3.488518 2.554021 2.834420 2.786037 1.527367 7 H 3.860412 2.937254 3.408537 2.767399 2.124507 8 H 4.262141 3.452973 3.727270 3.808201 2.129209 9 C 4.062401 3.014202 2.737578 3.202977 2.613208 10 H 3.803586 2.736488 2.354804 2.670349 2.886022 11 C 5.536199 4.471016 4.231739 4.490208 3.923230 12 H 5.814927 4.740447 4.680307 4.525456 4.215575 13 H 6.132873 5.070705 4.628415 5.081118 4.747880 14 H 6.042773 5.033399 4.854119 5.197020 4.198432 15 C 2.694688 2.515328 3.456331 2.825245 1.518454 16 H 2.480634 2.752298 3.709660 3.193913 2.155968 17 H 3.018766 2.769338 3.791572 2.641645 2.144888 18 H 3.703551 3.459632 4.285606 3.806761 2.156869 19 O 2.607758 2.348702 2.549644 3.320512 1.488429 20 O 3.824732 3.550822 3.782237 4.421673 2.334876 21 O 4.193760 3.317015 2.697905 3.856574 3.030178 22 H 4.520733 3.737824 3.271366 4.402646 3.106106 6 7 8 9 10 6 C 0.000000 7 H 1.091604 0.000000 8 H 1.092203 1.746132 0.000000 9 C 1.526164 2.130695 2.155786 0.000000 10 H 2.145763 2.436301 3.048656 1.091441 0.000000 11 C 2.506625 2.720178 2.703002 1.520783 2.134084 12 H 2.754649 2.515418 3.024974 2.167410 2.486138 13 H 3.452777 3.708397 3.712752 2.151959 2.462269 14 H 2.762518 3.100001 2.505951 2.158647 3.046654 15 C 2.505652 2.605142 2.769638 3.911463 4.183595 16 H 3.453765 3.649044 3.717249 4.747799 4.942049 17 H 2.796159 2.457616 3.234181 4.155572 4.246470 18 H 2.699073 2.816279 2.522117 4.200004 4.700360 19 O 2.465138 3.376624 2.601344 3.195647 3.674548 20 O 2.839288 3.738952 2.434914 3.700780 4.446848 21 O 2.455308 3.362626 2.804141 1.417462 1.992260 22 H 2.553426 3.569370 2.524077 1.954927 2.794768 11 12 13 14 15 11 C 0.000000 12 H 1.090353 0.000000 13 H 1.087969 1.769832 0.000000 14 H 1.091362 1.766433 1.767544 0.000000 15 C 4.999436 5.064423 5.946991 5.157349 0.000000 16 H 5.956969 6.088413 6.853680 6.122969 1.088850 17 H 5.119469 4.961392 6.071805 5.406769 1.089054 18 H 5.067432 5.132487 6.085925 5.002330 1.088029 19 O 4.505902 5.077934 5.217230 4.559132 2.416428 20 O 4.708997 5.300952 5.495782 4.457018 2.811979 21 O 2.422635 3.366638 2.644431 2.732531 4.488546 22 H 2.729312 3.709427 3.089191 2.652652 4.440342 16 17 18 19 20 16 H 0.000000 17 H 1.767670 0.000000 18 H 1.770671 1.769678 0.000000 19 O 2.609855 3.369671 2.712695 0.000000 20 O 3.085308 3.838330 2.577306 1.295683 0.000000 21 O 5.122088 4.995066 4.763620 2.940972 3.438028 22 H 5.057787 5.092296 4.520820 2.696094 2.849071 21 22 21 O 0.000000 22 H 0.957750 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 1 0 -2.003384 -1.214512 1.722863 2 6 0 -1.004308 -1.222546 1.290639 3 1 0 -0.304418 -0.819032 2.018192 4 1 0 -0.733770 -2.255406 1.073998 5 6 0 -0.977638 -0.411661 0.010566 6 6 0 0.371671 -0.418335 -0.705094 7 1 0 0.436145 -1.352679 -1.265847 8 1 0 0.354987 0.382018 -1.448103 9 6 0 1.629396 -0.300143 0.151256 10 1 0 1.689845 -1.164723 0.814650 11 6 0 2.874184 -0.275813 -0.722067 12 1 0 2.944569 -1.177137 -1.331602 13 1 0 3.764439 -0.205042 -0.100687 14 1 0 2.851992 0.585853 -1.391477 15 6 0 -2.091545 -0.812745 -0.940247 16 1 0 -3.062054 -0.697688 -0.460175 17 1 0 -1.969001 -1.856281 -1.226696 18 1 0 -2.068241 -0.198509 -1.838011 19 8 0 -1.286083 0.965286 0.484169 20 8 0 -1.320221 1.848905 -0.462850 21 8 0 1.600439 0.814188 1.026828 22 1 0 1.335246 1.593559 0.537401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3050490 1.1190783 1.0245515 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 512.2652307129 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 = 512.2499852149 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 0.018897 -0.000064 -0.005039 Ang= 2.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -462.050391879 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 -0.000303249 0.000009344 0.000270199 2 6 0.000147622 0.000203108 -0.000074370 3 1 0.000309980 0.000103133 0.000551372 4 1 0.000236244 -0.000256817 -0.000066304 5 6 -0.000858061 0.001566424 0.000305118 6 6 -0.000062713 0.000084013 0.000440693 7 1 -0.000058270 -0.000295916 -0.000293778 8 1 -0.000086962 0.000811837 -0.000520423 9 6 -0.000049762 0.000394912 0.000600041 10 1 0.000036041 -0.000247657 0.000359711 11 6 0.000032428 -0.000122759 -0.000316881 12 1 0.000127428 -0.000306659 -0.000269650 13 1 0.000306784 0.000064514 0.000218736 14 1 0.000133743 0.000407293 -0.000361600 15 6 -0.000008132 -0.000391270 -0.000625828 16 1 -0.000326087 0.000086692 0.000147067 17 1 -0.000045866 -0.000414902 -0.000168193 18 1 -0.000163799 0.000148429 -0.000346044 19 8 0.000464799 -0.000894282 0.000779068 20 8 0.000819530 -0.000584335 -0.000556461 21 8 -0.000284776 -0.001370303 0.000416706 22 1 -0.000366922 0.001005202 -0.000489178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566424 RMS 0.000466417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002355371 RMS 0.000438092 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.59D-05 DEPred=-1.73D-04 R= 3.81D-01 Trust test= 3.81D-01 RLast= 1.43D-01 DXMaxT set to 3.46D-01 ITU= 0 1 0 Eigenvalues --- 0.00258 0.00261 0.00342 0.00368 0.00400 Eigenvalues --- 0.00433 0.01279 0.03008 0.03829 0.04086 Eigenvalues --- 0.04681 0.04747 0.05539 0.05609 0.05629 Eigenvalues --- 0.05648 0.05730 0.05774 0.06074 0.07208 Eigenvalues --- 0.07466 0.09135 0.12755 0.15648 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16053 0.16205 0.16913 Eigenvalues --- 0.17086 0.20375 0.22222 0.24853 0.28450 Eigenvalues --- 0.28824 0.29323 0.29682 0.30302 0.33789 Eigenvalues --- 0.33882 0.33929 0.34007 0.34088 0.34137 Eigenvalues --- 0.34178 0.34219 0.34258 0.34323 0.34401 Eigenvalues --- 0.35976 0.36729 0.40742 0.52245 0.55302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.44067148D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64453 0.35547 Iteration 1 RMS(Cart)= 0.02211902 RMS(Int)= 0.00074913 Iteration 2 RMS(Cart)= 0.00072467 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 0.00039 0.00043 -0.00025 0.00019 2.05733 R2 2.05451 0.00061 0.00054 -0.00004 0.00049 2.05500 R3 2.05878 0.00031 0.00043 -0.00038 0.00006 2.05884 R4 2.86394 0.00052 -0.00114 0.00315 0.00202 2.86596 R5 2.88631 -0.00014 -0.00215 0.00376 0.00161 2.88792 R6 2.86946 0.00117 -0.00062 0.00350 0.00288 2.87234 R7 2.81272 -0.00153 0.00156 -0.00630 -0.00474 2.80798 R8 2.06283 0.00041 0.00057 -0.00048 0.00009 2.06293 R9 2.06396 0.00096 0.00056 0.00056 0.00111 2.06508 R10 2.88403 0.00003 -0.00104 0.00193 0.00089 2.88492 R11 2.06252 0.00041 0.00020 0.00028 0.00048 2.06300 R12 2.87386 0.00091 -0.00049 0.00271 0.00223 2.87609 R13 2.67862 -0.00032 0.00105 -0.00273 -0.00169 2.67693 R14 2.06047 0.00041 0.00050 -0.00033 0.00017 2.06064 R15 2.05596 0.00038 0.00040 -0.00020 0.00020 2.05616 R16 2.06238 0.00054 0.00042 0.00005 0.00048 2.06285 R17 2.05763 0.00036 0.00036 -0.00014 0.00022 2.05785 R18 2.05801 0.00044 0.00054 -0.00037 0.00017 2.05819 R19 2.05608 0.00036 0.00038 -0.00019 0.00019 2.05627 R20 2.44849 -0.00004 0.00331 -0.00687 -0.00356 2.44492 R21 1.80989 0.00117 0.00099 -0.00079 0.00021 1.81009 A1 1.89903 -0.00019 0.00064 -0.00200 -0.00136 1.89767 A2 1.89005 0.00003 0.00049 -0.00053 -0.00004 1.89001 A3 1.92577 0.00012 -0.00005 0.00064 0.00059 1.92636 A4 1.90189 -0.00011 0.00017 -0.00098 -0.00081 1.90108 A5 1.93405 0.00022 -0.00047 0.00161 0.00114 1.93519 A6 1.91232 -0.00008 -0.00076 0.00117 0.00042 1.91274 A7 1.99212 0.00026 0.00040 -0.00056 -0.00014 1.99198 A8 1.95482 0.00001 0.00229 -0.00221 0.00008 1.95489 A9 1.79525 -0.00003 -0.00161 0.00273 0.00112 1.79637 A10 1.93212 -0.00011 0.00100 -0.00196 -0.00095 1.93117 A11 1.91368 -0.00075 -0.00280 -0.00051 -0.00330 1.91037 A12 1.86667 0.00063 0.00031 0.00318 0.00348 1.87016 A13 1.87194 0.00034 0.00101 0.00039 0.00140 1.87334 A14 1.87765 0.00002 -0.00049 -0.00101 -0.00150 1.87614 A15 2.05419 -0.00075 -0.00330 0.00410 0.00080 2.05499 A16 1.85320 -0.00009 0.00140 -0.00214 -0.00073 1.85246 A17 1.88163 0.00027 0.00036 0.00157 0.00193 1.88356 A18 1.91512 0.00027 0.00145 -0.00342 -0.00196 1.91315 A19 1.90218 0.00019 0.00141 -0.00197 -0.00056 1.90162 A20 1.93217 0.00003 -0.00043 0.00117 0.00074 1.93292 A21 1.97213 -0.00061 -0.00113 -0.00046 -0.00159 1.97054 A22 1.89271 -0.00005 0.00171 -0.00225 -0.00054 1.89217 A23 1.82185 -0.00010 -0.00118 0.00098 -0.00021 1.82164 A24 1.93785 0.00054 -0.00024 0.00229 0.00206 1.93991 A25 1.93975 0.00013 -0.00037 0.00130 0.00094 1.94069 A26 1.92072 -0.00008 -0.00109 0.00172 0.00063 1.92136 A27 1.92647 0.00020 0.00076 -0.00074 0.00001 1.92648 A28 1.89677 -0.00004 0.00019 -0.00059 -0.00040 1.89637 A29 1.88712 -0.00013 0.00028 -0.00077 -0.00048 1.88664 A30 1.89188 -0.00009 0.00026 -0.00102 -0.00077 1.89112 A31 1.92822 -0.00008 -0.00074 0.00097 0.00023 1.92845 A32 1.91267 0.00011 -0.00001 0.00049 0.00048 1.91315 A33 1.93034 0.00026 -0.00005 0.00114 0.00109 1.93143 A34 1.89390 -0.00004 0.00031 -0.00085 -0.00055 1.89335 A35 1.89994 -0.00012 0.00015 -0.00091 -0.00075 1.89919 A36 1.89811 -0.00013 0.00037 -0.00092 -0.00056 1.89756 A37 1.98645 -0.00236 -0.00659 0.00716 0.00058 1.98702 A38 1.90681 0.00013 -0.00278 0.00591 0.00314 1.90995 D1 -3.09445 -0.00029 -0.00691 0.01456 0.00764 -3.08681 D2 -0.88151 -0.00021 -0.00320 0.00948 0.00628 -0.87523 D3 1.11704 0.00051 -0.00273 0.01372 0.01099 1.12802 D4 1.08425 -0.00027 -0.00738 0.01559 0.00821 1.09246 D5 -2.98600 -0.00020 -0.00366 0.01051 0.00685 -2.97915 D6 -0.98745 0.00052 -0.00320 0.01475 0.01155 -0.97589 D7 -1.01501 -0.00022 -0.00681 0.01503 0.00822 -1.00679 D8 1.19793 -0.00015 -0.00309 0.00995 0.00686 1.20479 D9 -3.08671 0.00057 -0.00263 0.01419 0.01156 -3.07514 D10 1.40439 0.00022 0.00618 -0.00239 0.00379 1.40819 D11 -2.89156 0.00029 0.00806 -0.00516 0.00290 -2.88866 D12 -0.71882 0.00010 0.00716 -0.00760 -0.00045 -0.71927 D13 -0.82027 0.00009 0.00185 0.00276 0.00461 -0.81566 D14 1.16697 0.00016 0.00372 0.00000 0.00372 1.17068 D15 -2.94348 -0.00003 0.00282 -0.00244 0.00037 -2.94311 D16 -2.87569 -0.00016 0.00259 0.00035 0.00294 -2.87275 D17 -0.88846 -0.00009 0.00446 -0.00242 0.00204 -0.88641 D18 1.28428 -0.00027 0.00356 -0.00486 -0.00130 1.28298 D19 1.00910 0.00003 -0.00323 0.00821 0.00498 1.01408 D20 -1.07683 0.00006 -0.00314 0.00835 0.00521 -1.07162 D21 3.11390 0.00000 -0.00356 0.00846 0.00490 3.11880 D22 -3.02912 0.00030 0.00001 0.00407 0.00408 -3.02505 D23 1.16814 0.00033 0.00009 0.00421 0.00430 1.17244 D24 -0.92432 0.00026 -0.00032 0.00432 0.00400 -0.92032 D25 -0.94516 -0.00029 -0.00262 0.00428 0.00166 -0.94351 D26 -3.03109 -0.00026 -0.00254 0.00442 0.00188 -3.02921 D27 1.15964 -0.00033 -0.00295 0.00453 0.00158 1.16122 D28 -3.13883 -0.00059 -0.01774 -0.06911 -0.08686 3.05750 D29 1.01859 -0.00050 -0.01597 -0.06974 -0.08571 0.93288 D30 -1.07723 -0.00032 -0.01579 -0.06898 -0.08477 -1.16199 D31 1.09483 0.00012 0.00999 0.00583 0.01583 1.11066 D32 -3.10806 0.00020 0.01273 0.00254 0.01527 -3.09279 D33 -0.92201 0.00048 0.01122 0.00615 0.01737 -0.90465 D34 -1.02339 -0.00003 0.01065 0.00119 0.01185 -1.01154 D35 1.05691 0.00005 0.01338 -0.00210 0.01128 1.06819 D36 -3.04023 0.00033 0.01188 0.00151 0.01338 -3.02685 D37 -3.03441 -0.00020 0.00802 0.00467 0.01269 -3.02171 D38 -0.95411 -0.00012 0.01075 0.00138 0.01213 -0.94198 D39 1.23193 0.00015 0.00924 0.00499 0.01423 1.24616 D40 -1.02620 -0.00023 -0.00374 0.00367 -0.00007 -1.02627 D41 -3.12822 -0.00022 -0.00302 0.00242 -0.00060 -3.12882 D42 1.06753 -0.00018 -0.00313 0.00307 -0.00006 1.06748 D43 1.05980 -0.00001 -0.00120 0.00055 -0.00064 1.05916 D44 -1.04223 0.00001 -0.00047 -0.00070 -0.00117 -1.04339 D45 -3.12966 0.00005 -0.00058 -0.00005 -0.00063 -3.13029 D46 3.05173 0.00013 -0.00177 0.00167 -0.00010 3.05163 D47 0.94970 0.00015 -0.00105 0.00042 -0.00063 0.94908 D48 -1.13773 0.00019 -0.00115 0.00107 -0.00009 -1.13782 D49 -0.83900 -0.00002 0.00303 -0.00481 -0.00179 -0.84078 D50 -2.90329 0.00013 0.00264 -0.00280 -0.00016 -2.90345 D51 1.34398 -0.00002 0.00141 -0.00180 -0.00040 1.34358 Item Value Threshold Converged? Maximum Force 0.002355 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.195772 0.001800 NO RMS Displacement 0.022051 0.001200 NO Predicted change in Energy=-8.739377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.026751 -1.260688 1.679474 2 6 0 -1.026086 -1.257043 1.250634 3 1 0 -0.328597 -0.880106 1.994944 4 1 0 -0.757001 -2.283042 1.001829 5 6 0 -0.992012 -0.404104 -0.002922 6 6 0 0.357966 -0.399743 -0.719162 7 1 0 0.413549 -1.313438 -1.313956 8 1 0 0.348330 0.427423 -1.433234 9 6 0 1.617753 -0.320875 0.139519 10 1 0 1.678734 -1.215184 0.762646 11 6 0 2.862526 -0.257746 -0.733934 12 1 0 2.932640 -1.130434 -1.383982 13 1 0 3.753974 -0.214887 -0.111527 14 1 0 2.840031 0.633422 -1.363962 15 6 0 -2.109568 -0.764942 -0.967904 16 1 0 -3.079900 -0.653133 -0.486444 17 1 0 -1.998716 -1.801065 -1.284767 18 1 0 -2.078576 -0.125424 -1.847725 19 8 0 -1.282379 0.958358 0.514132 20 8 0 -1.207293 1.885953 -0.384669 21 8 0 1.587906 0.751163 1.065000 22 1 0 1.322565 1.553757 0.614517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088691 0.000000 3 H 1.768641 1.087460 0.000000 4 H 1.765412 1.089489 1.771451 0.000000 5 C 2.152877 1.516598 2.158279 2.143633 0.000000 6 C 3.490209 2.555516 2.840509 2.784201 1.528220 7 H 3.862444 2.941573 3.418681 2.770050 2.126334 8 H 4.263764 3.453924 3.730987 3.807612 2.129259 9 C 4.066586 3.016765 2.746565 3.198927 2.614973 10 H 3.817494 2.748806 2.379120 2.670268 2.894275 11 C 5.543957 4.478662 4.244688 4.496184 3.925972 12 H 5.830719 4.756968 4.702709 4.542471 4.223478 13 H 6.141512 5.078440 4.641888 5.085835 4.750998 14 H 6.044479 5.035557 4.859344 5.200131 4.196837 15 C 2.694668 2.517540 3.458842 2.830886 1.519976 16 H 2.483837 2.756864 3.711936 3.204281 2.157565 17 H 3.013224 2.769518 3.793938 2.646257 2.146643 18 H 3.705758 3.462387 4.289298 3.810752 2.159070 19 O 2.614628 2.348642 2.546066 3.319720 1.485920 20 O 3.851435 3.547602 3.753098 4.416522 2.331617 21 O 4.182209 3.301562 2.683062 3.835229 3.021767 22 H 4.502572 3.717715 3.248939 4.381282 3.093819 6 7 8 9 10 6 C 0.000000 7 H 1.091654 0.000000 8 H 1.092792 1.746161 0.000000 9 C 1.526636 2.132575 2.155210 0.000000 10 H 2.145957 2.433645 3.047954 1.091695 0.000000 11 C 2.508626 2.729176 2.698084 1.521961 2.134901 12 H 2.757687 2.526700 3.017946 2.169186 2.487463 13 H 3.454890 3.716328 3.709162 2.153532 2.464020 14 H 2.764750 3.111363 2.501161 2.159884 3.047691 15 C 2.506784 2.605133 2.771197 3.913630 4.189124 16 H 3.455037 3.650337 3.717092 4.750807 4.951840 17 H 2.799564 2.461230 3.239881 4.159134 4.249564 18 H 2.699192 2.811934 2.523354 4.201212 4.703083 19 O 2.460931 3.373296 2.594867 3.191791 3.681607 20 O 2.790399 3.704970 2.376291 3.622947 4.388911 21 O 2.453686 3.361714 2.807583 1.416570 1.991529 22 H 2.554469 3.572971 2.532003 1.956272 2.795681 11 12 13 14 15 11 C 0.000000 12 H 1.090441 0.000000 13 H 1.088075 1.769734 0.000000 14 H 1.091615 1.766399 1.767347 0.000000 15 C 5.003370 5.072530 5.951224 5.158568 0.000000 16 H 5.960705 6.097870 6.858167 6.121343 1.088967 17 H 5.130002 4.977736 6.081603 5.417238 1.089146 18 H 5.066807 5.131996 6.086134 5.000257 1.088131 19 O 4.496311 5.072698 5.208916 4.541704 2.418768 20 O 4.613118 5.218837 5.394655 4.348411 2.860334 21 O 2.424606 3.368416 2.647512 2.735239 4.483592 22 H 2.733375 3.713653 3.093055 2.657837 4.433956 16 17 18 19 20 16 H 0.000000 17 H 1.767491 0.000000 18 H 1.770371 1.769483 0.000000 19 O 2.613262 3.370992 2.717881 0.000000 20 O 3.156577 3.876935 2.635395 1.293798 0.000000 21 O 5.115412 4.989903 4.763975 2.930003 3.347002 22 H 5.046204 5.088518 4.522172 2.674006 2.740239 21 22 21 O 0.000000 22 H 0.957861 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 1 0 -2.039088 -1.189686 1.715392 2 6 0 -1.037111 -1.206590 1.289946 3 1 0 -0.340029 -0.806109 2.022244 4 1 0 -0.772387 -2.242295 1.079655 5 6 0 -0.994953 -0.400205 0.006188 6 6 0 0.357212 -0.428598 -0.705361 7 1 0 0.410055 -1.363678 -1.266201 8 1 0 0.353885 0.371959 -1.449197 9 6 0 1.614747 -0.324543 0.153938 10 1 0 1.669362 -1.195772 0.809511 11 6 0 2.862483 -0.299441 -0.717204 12 1 0 2.930230 -1.195632 -1.334711 13 1 0 3.752228 -0.238210 -0.093896 14 1 0 2.846359 0.568209 -1.379433 15 6 0 -2.111341 -0.790616 -0.948582 16 1 0 -3.082569 -0.656561 -0.474669 17 1 0 -2.004689 -1.838153 -1.227026 18 1 0 -2.074471 -0.183834 -1.851070 19 8 0 -1.280100 0.981639 0.472188 20 8 0 -1.197642 1.875394 -0.459648 21 8 0 1.587419 0.780731 1.039542 22 1 0 1.327463 1.567610 0.559187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2964684 1.1305502 1.0339249 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 513.0087437531 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 = 512.9934800243 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.001030 0.002459 0.008994 Ang= -1.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -462.050427953 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 -0.000355957 -0.000008941 0.000219311 2 6 -0.000054040 0.000274016 -0.000179344 3 1 0.000390059 0.000170205 0.000135743 4 1 0.000084542 -0.000232015 -0.000156826 5 6 0.001252781 0.000205737 -0.000028839 6 6 0.000029757 -0.000083710 -0.000551219 7 1 -0.000026469 -0.000373760 -0.000060459 8 1 -0.000032704 0.000078162 -0.000090285 9 6 -0.000275378 -0.000203211 0.000339238 10 1 0.000048356 -0.000144863 0.000389556 11 6 -0.000343015 0.000172375 -0.000180847 12 1 -0.000013246 -0.000301760 -0.000175829 13 1 0.000194939 0.000016844 0.000290399 14 1 0.000053938 0.000289996 -0.000241680 15 6 0.000043844 0.000353181 0.000134124 16 1 -0.000266683 0.000072020 0.000186696 17 1 0.000034348 -0.000304982 -0.000126051 18 1 0.000023226 0.000357196 -0.000408874 19 8 -0.000451595 -0.001290333 0.001771655 20 8 -0.000284683 0.001023055 -0.001449630 21 8 0.000218504 -0.000892748 0.000910316 22 1 -0.000270524 0.000823537 -0.000727155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771655 RMS 0.000484346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001723563 RMS 0.000322666 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.61D-05 DEPred=-8.74D-05 R= 4.13D-01 Trust test= 4.13D-01 RLast= 1.58D-01 DXMaxT set to 3.46D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00259 0.00282 0.00344 0.00370 0.00416 Eigenvalues --- 0.00663 0.01276 0.03005 0.03774 0.04110 Eigenvalues --- 0.04726 0.04785 0.05536 0.05604 0.05633 Eigenvalues --- 0.05643 0.05725 0.05768 0.06093 0.07219 Eigenvalues --- 0.07831 0.09145 0.12707 0.15251 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.16048 0.16884 0.16974 Eigenvalues --- 0.17940 0.20468 0.22393 0.24654 0.28441 Eigenvalues --- 0.28744 0.29315 0.29685 0.30003 0.33877 Eigenvalues --- 0.33927 0.33940 0.34016 0.34087 0.34138 Eigenvalues --- 0.34180 0.34223 0.34256 0.34351 0.34417 Eigenvalues --- 0.35162 0.37462 0.40525 0.53919 0.54818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.26931446D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49764 0.32280 0.17957 Iteration 1 RMS(Cart)= 0.00990593 RMS(Int)= 0.00017926 Iteration 2 RMS(Cart)= 0.00018389 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05733 0.00041 0.00012 0.00079 0.00092 2.05824 R2 2.05500 0.00040 0.00002 0.00091 0.00094 2.05594 R3 2.05884 0.00028 0.00019 0.00053 0.00072 2.05956 R4 2.86596 -0.00010 -0.00159 0.00156 -0.00002 2.86593 R5 2.88792 -0.00032 -0.00190 0.00116 -0.00074 2.88718 R6 2.87234 0.00014 -0.00176 0.00240 0.00063 2.87297 R7 2.80798 0.00001 0.00317 -0.00249 0.00068 2.80866 R8 2.06293 0.00034 0.00024 0.00063 0.00087 2.06379 R9 2.06508 0.00012 -0.00028 0.00091 0.00063 2.06571 R10 2.88492 0.00001 -0.00097 0.00109 0.00011 2.88504 R11 2.06300 0.00034 -0.00014 0.00086 0.00072 2.06373 R12 2.87609 0.00010 -0.00136 0.00190 0.00054 2.87663 R13 2.67693 0.00007 0.00138 -0.00067 0.00070 2.67763 R14 2.06064 0.00034 0.00017 0.00070 0.00087 2.06150 R15 2.05616 0.00033 0.00010 0.00069 0.00080 2.05696 R16 2.06285 0.00038 -0.00003 0.00092 0.00090 2.06375 R17 2.05785 0.00033 0.00007 0.00071 0.00077 2.05862 R18 2.05819 0.00033 0.00019 0.00066 0.00085 2.05903 R19 2.05627 0.00054 0.00010 0.00096 0.00105 2.05732 R20 2.44492 0.00172 0.00346 -0.00070 0.00276 2.44769 R21 1.81009 0.00111 0.00040 0.00132 0.00171 1.81181 A1 1.89767 0.00007 0.00101 -0.00057 0.00043 1.89811 A2 1.89001 0.00003 0.00027 0.00008 0.00035 1.89036 A3 1.92636 0.00016 -0.00032 0.00105 0.00073 1.92709 A4 1.90108 0.00009 0.00049 -0.00064 -0.00015 1.90094 A5 1.93519 -0.00021 -0.00081 0.00013 -0.00068 1.93451 A6 1.91274 -0.00014 -0.00059 -0.00007 -0.00066 1.91208 A7 1.99198 -0.00056 0.00027 -0.00125 -0.00097 1.99101 A8 1.95489 0.00055 0.00112 0.00074 0.00186 1.95675 A9 1.79637 -0.00012 -0.00138 0.00010 -0.00127 1.79510 A10 1.93117 0.00002 0.00098 -0.00034 0.00065 1.93182 A11 1.91037 0.00067 0.00025 0.00108 0.00132 1.91170 A12 1.87016 -0.00056 -0.00160 -0.00021 -0.00180 1.86836 A13 1.87334 0.00027 -0.00019 0.00071 0.00052 1.87386 A14 1.87614 0.00035 0.00051 -0.00009 0.00041 1.87655 A15 2.05499 -0.00111 -0.00207 -0.00150 -0.00357 2.05142 A16 1.85246 -0.00012 0.00108 0.00008 0.00116 1.85362 A17 1.88356 0.00032 -0.00078 0.00138 0.00059 1.88415 A18 1.91315 0.00037 0.00172 -0.00041 0.00131 1.91446 A19 1.90162 0.00018 0.00099 0.00047 0.00147 1.90309 A20 1.93292 -0.00030 -0.00059 -0.00013 -0.00071 1.93220 A21 1.97054 -0.00001 0.00023 -0.00119 -0.00096 1.96958 A22 1.89217 0.00012 0.00114 0.00024 0.00138 1.89355 A23 1.82164 -0.00013 -0.00049 -0.00064 -0.00113 1.82050 A24 1.93991 0.00016 -0.00115 0.00126 0.00011 1.94001 A25 1.94069 -0.00006 -0.00066 0.00050 -0.00015 1.94053 A26 1.92136 -0.00020 -0.00087 -0.00012 -0.00099 1.92037 A27 1.92648 0.00015 0.00038 0.00052 0.00090 1.92738 A28 1.89637 0.00010 0.00030 -0.00022 0.00008 1.89644 A29 1.88664 -0.00001 0.00039 -0.00024 0.00015 1.88679 A30 1.89112 0.00003 0.00051 -0.00048 0.00003 1.89115 A31 1.92845 -0.00008 -0.00049 0.00001 -0.00048 1.92798 A32 1.91315 0.00006 -0.00025 0.00059 0.00034 1.91349 A33 1.93143 -0.00005 -0.00058 0.00055 -0.00002 1.93141 A34 1.89335 0.00003 0.00043 -0.00026 0.00017 1.89353 A35 1.89919 0.00004 0.00046 -0.00058 -0.00013 1.89906 A36 1.89756 0.00001 0.00047 -0.00034 0.00012 1.89768 A37 1.98702 -0.00056 -0.00362 0.00041 -0.00321 1.98381 A38 1.90995 -0.00041 -0.00298 0.00126 -0.00171 1.90823 D1 -3.08681 0.00011 -0.00733 0.00250 -0.00483 -3.09164 D2 -0.87523 0.00014 -0.00477 0.00162 -0.00315 -0.87838 D3 1.12802 -0.00034 -0.00690 0.00176 -0.00513 1.12289 D4 1.09246 0.00005 -0.00785 0.00244 -0.00541 1.08705 D5 -2.97915 0.00008 -0.00529 0.00156 -0.00373 -2.98288 D6 -0.97589 -0.00040 -0.00742 0.00170 -0.00571 -0.98161 D7 -1.00679 0.00016 -0.00757 0.00320 -0.00437 -1.01116 D8 1.20479 0.00019 -0.00501 0.00232 -0.00268 1.20210 D9 -3.07514 -0.00029 -0.00714 0.00247 -0.00467 -3.07981 D10 1.40819 0.00001 0.00122 -0.00145 -0.00023 1.40795 D11 -2.88866 0.00017 0.00261 -0.00106 0.00156 -2.88710 D12 -0.71927 0.00014 0.00384 -0.00281 0.00103 -0.71823 D13 -0.81566 -0.00030 -0.00138 -0.00115 -0.00254 -0.81819 D14 1.17068 -0.00014 0.00001 -0.00076 -0.00075 1.16994 D15 -2.94311 -0.00017 0.00124 -0.00251 -0.00127 -2.94438 D16 -2.87275 -0.00003 -0.00017 -0.00136 -0.00153 -2.87428 D17 -0.88641 0.00013 0.00123 -0.00097 0.00026 -0.88615 D18 1.28298 0.00010 0.00245 -0.00271 -0.00026 1.28272 D19 1.01408 0.00005 -0.00413 0.00211 -0.00202 1.01205 D20 -1.07162 0.00003 -0.00420 0.00205 -0.00216 -1.07378 D21 3.11880 0.00001 -0.00426 0.00175 -0.00251 3.11629 D22 -3.02505 -0.00025 -0.00204 0.00075 -0.00130 -3.02634 D23 1.17244 -0.00027 -0.00211 0.00069 -0.00143 1.17101 D24 -0.92032 -0.00029 -0.00217 0.00039 -0.00178 -0.92210 D25 -0.94351 0.00024 -0.00216 0.00173 -0.00042 -0.94393 D26 -3.02921 0.00021 -0.00223 0.00167 -0.00055 -3.02976 D27 1.16122 0.00020 -0.00228 0.00138 -0.00091 1.16031 D28 3.05750 0.00010 0.03467 0.00669 0.04136 3.09886 D29 0.93288 0.00049 0.03499 0.00756 0.04255 0.97544 D30 -1.16199 0.00042 0.03461 0.00748 0.04209 -1.11990 D31 1.11066 -0.00007 -0.00290 0.00826 0.00536 1.11602 D32 -3.09279 0.00001 -0.00124 0.00878 0.00754 -3.08525 D33 -0.90465 -0.00001 -0.00306 0.00945 0.00639 -0.89826 D34 -1.01154 0.00009 -0.00057 0.00726 0.00669 -1.00485 D35 1.06819 0.00017 0.00109 0.00778 0.00887 1.07706 D36 -3.02685 0.00015 -0.00072 0.00844 0.00772 -3.01913 D37 -3.02171 -0.00013 -0.00233 0.00662 0.00430 -3.01741 D38 -0.94198 -0.00005 -0.00066 0.00715 0.00648 -0.93550 D39 1.24616 -0.00008 -0.00248 0.00781 0.00533 1.25149 D40 -1.02627 -0.00011 -0.00186 -0.00122 -0.00308 -1.02934 D41 -3.12882 -0.00006 -0.00123 -0.00119 -0.00242 -3.13124 D42 1.06748 -0.00006 -0.00155 -0.00085 -0.00240 1.06508 D43 1.05916 0.00000 -0.00028 -0.00056 -0.00085 1.05831 D44 -1.04339 0.00005 0.00035 -0.00053 -0.00019 -1.04358 D45 -3.13029 0.00005 0.00002 -0.00019 -0.00017 -3.13045 D46 3.05163 0.00000 -0.00084 -0.00052 -0.00136 3.05027 D47 0.94908 0.00005 -0.00022 -0.00049 -0.00070 0.94838 D48 -1.13782 0.00005 -0.00054 -0.00014 -0.00068 -1.13850 D49 -0.84078 0.00010 0.00243 -0.00202 0.00041 -0.84037 D50 -2.90345 -0.00003 0.00141 -0.00158 -0.00016 -2.90361 D51 1.34358 -0.00017 0.00091 -0.00211 -0.00120 1.34238 Item Value Threshold Converged? Maximum Force 0.001724 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.076872 0.001800 NO RMS Displacement 0.009904 0.001200 NO Predicted change in Energy=-3.584363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.020149 -1.251436 1.685293 2 6 0 -1.021334 -1.253750 1.250938 3 1 0 -0.317216 -0.879353 1.991000 4 1 0 -0.758726 -2.281738 1.001743 5 6 0 -0.988290 -0.402934 -0.004074 6 6 0 0.360441 -0.403055 -0.721843 7 1 0 0.413805 -1.318367 -1.315196 8 1 0 0.352823 0.423896 -1.436700 9 6 0 1.618505 -0.326690 0.139692 10 1 0 1.679983 -1.222936 0.760658 11 6 0 2.864451 -0.256913 -0.732078 12 1 0 2.938286 -1.127989 -1.384640 13 1 0 3.754684 -0.213435 -0.107244 14 1 0 2.840943 0.636403 -1.359845 15 6 0 -2.109189 -0.759866 -0.967159 16 1 0 -3.078279 -0.645720 -0.482828 17 1 0 -2.002023 -1.796321 -1.285738 18 1 0 -2.078668 -0.118894 -1.846628 19 8 0 -1.275811 0.960456 0.513152 20 8 0 -1.247971 1.879258 -0.399386 21 8 0 1.584534 0.741909 1.069568 22 1 0 1.318297 1.545700 0.619820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089175 0.000000 3 H 1.769713 1.087956 0.000000 4 H 1.766338 1.089871 1.772074 0.000000 5 C 2.153753 1.516587 2.158156 2.143425 0.000000 6 C 3.490167 2.554379 2.836477 2.784373 1.527831 7 H 3.864136 2.940891 3.414390 2.769678 2.126717 8 H 4.264338 3.453433 3.727807 3.808149 2.129472 9 C 4.060030 3.010492 2.734921 3.196338 2.611870 10 H 3.814019 2.745622 2.370780 2.669548 2.894287 11 C 5.540043 4.474971 4.233863 4.498162 3.923637 12 H 5.833165 4.758222 4.696282 4.549051 4.224887 13 H 6.135091 5.073191 4.628871 5.087102 4.747879 14 H 6.038793 5.030512 4.847643 5.200986 4.193013 15 C 2.699087 2.519385 3.460658 2.831328 1.520312 16 H 2.487425 2.758019 3.714550 3.203253 2.157824 17 H 3.020638 2.773239 3.796896 2.648393 2.147520 18 H 3.709521 3.464212 4.290501 3.812264 2.159770 19 O 2.611593 2.347721 2.547124 3.319325 1.486278 20 O 3.839713 3.548334 3.766987 4.417738 2.330688 21 O 4.164887 3.287263 2.663490 3.825952 3.013767 22 H 4.483796 3.702581 3.230468 4.371404 3.083304 6 7 8 9 10 6 C 0.000000 7 H 1.092113 0.000000 8 H 1.093127 1.747559 0.000000 9 C 1.526696 2.133407 2.156466 0.000000 10 H 2.147372 2.433410 3.049884 1.092078 0.000000 11 C 2.508292 2.733565 2.695973 1.522246 2.136451 12 H 2.758644 2.532602 3.015904 2.169675 2.488904 13 H 3.454645 3.720417 3.707600 2.153384 2.465103 14 H 2.764128 3.116748 2.498360 2.161137 3.049836 15 C 2.507303 2.607402 2.771871 3.912604 4.190180 16 H 3.455548 3.652388 3.718389 4.748589 4.951817 17 H 2.800072 2.462830 3.239977 4.159314 4.251314 18 H 2.700952 2.816660 2.524839 4.202111 4.705774 19 O 2.462050 3.375009 2.596587 3.189558 3.683093 20 O 2.810680 3.718200 2.399301 3.656980 4.420660 21 O 2.453263 3.361910 2.810627 1.416943 1.991269 22 H 2.552488 3.572852 2.533744 1.956142 2.795711 11 12 13 14 15 11 C 0.000000 12 H 1.090899 0.000000 13 H 1.088496 1.770496 0.000000 14 H 1.092089 1.767249 1.768094 0.000000 15 C 5.004530 5.078072 5.951727 5.158253 0.000000 16 H 5.960649 6.102860 6.856918 6.119655 1.089377 17 H 5.134090 4.986291 6.085561 5.420143 1.089594 18 H 5.069093 5.138243 6.087889 5.001000 1.088689 19 O 4.491587 5.071669 5.202767 4.534400 2.417715 20 O 4.646067 5.247763 5.430587 4.380227 2.833556 21 O 2.425235 3.369317 2.647097 2.737104 4.477407 22 H 2.732698 3.713602 3.091789 2.657883 4.425133 16 17 18 19 20 16 H 0.000000 17 H 1.768297 0.000000 18 H 1.771078 1.770377 0.000000 19 O 2.611641 3.370935 2.716272 0.000000 20 O 3.119696 3.855398 2.603301 1.295260 0.000000 21 O 5.106591 4.985325 4.760696 2.922145 3.387400 22 H 5.034684 5.081809 4.515929 2.661444 2.781327 21 22 21 O 0.000000 22 H 0.958768 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 1 0 -2.016578 -1.214119 1.713097 2 6 0 -1.017564 -1.224887 1.279327 3 1 0 -0.314575 -0.831081 2.010335 4 1 0 -0.752668 -2.258078 1.055348 5 6 0 -0.985752 -0.404819 0.003980 6 6 0 0.363301 -0.419551 -0.713032 7 1 0 0.418871 -1.348926 -1.283895 8 1 0 0.354258 0.389727 -1.447820 9 6 0 1.620811 -0.319552 0.146894 10 1 0 1.683904 -1.200277 0.789527 11 6 0 2.867001 -0.268377 -0.725818 12 1 0 2.942975 -1.154928 -1.356941 13 1 0 3.756857 -0.207801 -0.101870 14 1 0 2.841886 0.609334 -1.375164 15 6 0 -2.105456 -0.787483 -0.950576 16 1 0 -3.075005 -0.663637 -0.469558 17 1 0 -1.995953 -1.831159 -1.243775 18 1 0 -2.075894 -0.168055 -1.845382 19 8 0 -1.276392 0.970148 0.487732 20 8 0 -1.250084 1.866512 -0.446901 21 8 0 1.584156 0.771301 1.050454 22 1 0 1.316423 1.563333 0.581157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3017969 1.1264907 1.0331702 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 512.8903049974 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 = 512.8750464146 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005574 -0.001274 -0.004178 Ang= -0.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -462.050464032 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 -0.000050595 -0.000001290 0.000013763 2 6 -0.000041851 -0.000051953 -0.000061714 3 1 0.000075408 0.000070947 -0.000025204 4 1 0.000019340 -0.000043328 -0.000030843 5 6 -0.000086777 0.000315583 0.000164624 6 6 0.000005601 -0.000009292 -0.000198362 7 1 -0.000035513 -0.000033418 -0.000002442 8 1 -0.000038818 0.000085048 -0.000025336 9 6 -0.000013364 0.000045951 0.000139162 10 1 0.000036918 -0.000017363 0.000012714 11 6 -0.000086765 0.000028533 -0.000001764 12 1 -0.000033596 -0.000049357 -0.000013085 13 1 0.000043550 -0.000005380 0.000056542 14 1 -0.000003985 0.000034028 -0.000020152 15 6 0.000045743 -0.000067375 -0.000035204 16 1 -0.000031781 0.000023571 0.000055484 17 1 0.000010868 -0.000048944 -0.000005353 18 1 0.000022017 0.000040861 -0.000005634 19 8 -0.000026112 -0.000655941 0.000529340 20 8 0.000089295 0.000353591 -0.000571048 21 8 0.000066668 -0.000140263 0.000129639 22 1 0.000033751 0.000125792 -0.000105127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655941 RMS 0.000151243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655337 RMS 0.000091074 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.61D-05 DEPred=-3.58D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 5.8229D-01 2.3263D-01 Trust test= 1.01D+00 RLast= 7.75D-02 DXMaxT set to 3.46D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00260 0.00310 0.00346 0.00370 0.00419 Eigenvalues --- 0.00689 0.01259 0.03054 0.03804 0.04139 Eigenvalues --- 0.04710 0.04801 0.05537 0.05601 0.05628 Eigenvalues --- 0.05647 0.05723 0.05753 0.06109 0.07270 Eigenvalues --- 0.07847 0.09096 0.12725 0.15758 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16034 0.16126 0.16907 0.17311 Eigenvalues --- 0.17741 0.20330 0.23083 0.25303 0.27969 Eigenvalues --- 0.28643 0.29325 0.29706 0.30182 0.33592 Eigenvalues --- 0.33880 0.33932 0.33998 0.34043 0.34111 Eigenvalues --- 0.34150 0.34190 0.34224 0.34259 0.34406 Eigenvalues --- 0.34531 0.36309 0.41041 0.52368 0.56304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.74970987D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80794 0.06963 0.04953 0.07290 Iteration 1 RMS(Cart)= 0.00376954 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05824 0.00005 -0.00011 0.00036 0.00025 2.05849 R2 2.05594 0.00006 -0.00013 0.00038 0.00025 2.05619 R3 2.05956 0.00005 -0.00006 0.00029 0.00023 2.05979 R4 2.86593 -0.00007 -0.00048 0.00040 -0.00008 2.86586 R5 2.88718 -0.00001 -0.00050 0.00058 0.00008 2.88726 R6 2.87297 -0.00003 -0.00060 0.00069 0.00009 2.87306 R7 2.80866 -0.00031 0.00077 -0.00142 -0.00065 2.80800 R8 2.06379 0.00003 -0.00006 0.00024 0.00018 2.06398 R9 2.06571 0.00008 -0.00014 0.00042 0.00028 2.06599 R10 2.88504 0.00015 -0.00034 0.00093 0.00059 2.88563 R11 2.06373 0.00002 -0.00016 0.00032 0.00016 2.06389 R12 2.87663 -0.00008 -0.00048 0.00040 -0.00007 2.87656 R13 2.67763 0.00000 0.00029 -0.00015 0.00014 2.67777 R14 2.06150 0.00004 -0.00008 0.00031 0.00023 2.06173 R15 2.05696 0.00007 -0.00010 0.00038 0.00028 2.05724 R16 2.06375 0.00004 -0.00014 0.00036 0.00022 2.06397 R17 2.05862 0.00005 -0.00010 0.00035 0.00025 2.05887 R18 2.05903 0.00005 -0.00007 0.00031 0.00023 2.05927 R19 2.05732 0.00003 -0.00015 0.00036 0.00021 2.05753 R20 2.44769 0.00066 0.00058 0.00062 0.00120 2.44889 R21 1.81181 0.00015 -0.00015 0.00061 0.00046 1.81227 A1 1.89811 0.00006 0.00022 0.00011 0.00033 1.89843 A2 1.89036 0.00001 0.00004 0.00015 0.00019 1.89054 A3 1.92709 0.00002 -0.00022 0.00052 0.00029 1.92738 A4 1.90094 0.00005 0.00016 -0.00008 0.00008 1.90102 A5 1.93451 -0.00013 -0.00011 -0.00067 -0.00078 1.93373 A6 1.91208 -0.00001 -0.00008 -0.00001 -0.00009 1.91199 A7 1.99101 -0.00002 0.00028 -0.00063 -0.00034 1.99067 A8 1.95675 -0.00001 0.00010 -0.00005 0.00005 1.95681 A9 1.79510 0.00005 -0.00022 0.00070 0.00048 1.79558 A10 1.93182 0.00001 0.00020 -0.00032 -0.00012 1.93170 A11 1.91170 -0.00003 -0.00042 0.00048 0.00006 1.91176 A12 1.86836 0.00000 -0.00002 -0.00006 -0.00008 1.86828 A13 1.87386 -0.00001 -0.00006 -0.00048 -0.00054 1.87332 A14 1.87655 0.00001 0.00000 0.00025 0.00026 1.87681 A15 2.05142 -0.00009 -0.00009 -0.00054 -0.00063 2.05079 A16 1.85362 0.00000 0.00015 0.00020 0.00036 1.85398 A17 1.88415 0.00003 -0.00028 0.00020 -0.00008 1.88407 A18 1.91446 0.00006 0.00029 0.00042 0.00070 1.91516 A19 1.90309 0.00000 0.00008 0.00000 0.00007 1.90316 A20 1.93220 -0.00009 -0.00004 -0.00036 -0.00040 1.93181 A21 1.96958 0.00014 0.00015 0.00066 0.00081 1.97039 A22 1.89355 0.00002 0.00015 -0.00039 -0.00023 1.89331 A23 1.82050 -0.00002 0.00000 -0.00005 -0.00005 1.82045 A24 1.94001 -0.00005 -0.00032 0.00011 -0.00021 1.93980 A25 1.94053 -0.00006 -0.00016 -0.00015 -0.00031 1.94022 A26 1.92037 -0.00002 -0.00011 -0.00006 -0.00017 1.92020 A27 1.92738 0.00001 -0.00002 0.00019 0.00017 1.92755 A28 1.89644 0.00003 0.00007 0.00002 0.00010 1.89654 A29 1.88679 0.00002 0.00009 0.00003 0.00012 1.88690 A30 1.89115 0.00001 0.00014 -0.00002 0.00012 1.89127 A31 1.92798 -0.00005 -0.00009 -0.00021 -0.00030 1.92768 A32 1.91349 0.00000 -0.00013 0.00024 0.00012 1.91361 A33 1.93141 -0.00004 -0.00014 -0.00006 -0.00020 1.93120 A34 1.89353 0.00003 0.00010 0.00005 0.00015 1.89367 A35 1.89906 0.00003 0.00015 -0.00009 0.00006 1.89912 A36 1.89768 0.00003 0.00012 0.00007 0.00019 1.89787 A37 1.98381 -0.00042 -0.00081 -0.00059 -0.00139 1.98242 A38 1.90823 -0.00004 -0.00062 0.00036 -0.00027 1.90797 D1 -3.09164 -0.00001 -0.00143 0.00078 -0.00065 -3.09229 D2 -0.87838 -0.00002 -0.00082 -0.00023 -0.00105 -0.87943 D3 1.12289 0.00001 -0.00092 0.00007 -0.00085 1.12204 D4 1.08705 -0.00001 -0.00148 0.00074 -0.00074 1.08631 D5 -2.98288 -0.00003 -0.00087 -0.00027 -0.00114 -2.98402 D6 -0.98161 0.00000 -0.00097 0.00003 -0.00095 -0.98255 D7 -1.01116 0.00001 -0.00156 0.00127 -0.00029 -1.01145 D8 1.20210 0.00000 -0.00096 0.00027 -0.00069 1.20141 D9 -3.07981 0.00003 -0.00106 0.00056 -0.00050 -3.08031 D10 1.40795 -0.00001 0.00085 0.00295 0.00380 1.41175 D11 -2.88710 -0.00001 0.00100 0.00307 0.00407 -2.88303 D12 -0.71823 0.00002 0.00132 0.00345 0.00477 -0.71346 D13 -0.81819 0.00001 0.00030 0.00380 0.00410 -0.81409 D14 1.16994 0.00001 0.00045 0.00392 0.00437 1.17431 D15 -2.94438 0.00004 0.00078 0.00430 0.00507 -2.93930 D16 -2.87428 0.00002 0.00046 0.00377 0.00423 -2.87005 D17 -0.88615 0.00002 0.00061 0.00389 0.00451 -0.88165 D18 1.28272 0.00005 0.00094 0.00427 0.00521 1.28792 D19 1.01205 0.00004 -0.00088 0.00126 0.00038 1.01243 D20 -1.07378 0.00003 -0.00087 0.00118 0.00031 -1.07347 D21 3.11629 0.00002 -0.00085 0.00097 0.00013 3.11642 D22 -3.02634 0.00001 -0.00025 0.00012 -0.00013 -3.02647 D23 1.17101 0.00000 -0.00023 0.00004 -0.00020 1.17081 D24 -0.92210 -0.00001 -0.00021 -0.00017 -0.00038 -0.92248 D25 -0.94393 -0.00002 -0.00066 0.00049 -0.00017 -0.94410 D26 -3.02976 -0.00003 -0.00064 0.00040 -0.00024 -3.03000 D27 1.16031 -0.00004 -0.00062 0.00020 -0.00042 1.15989 D28 3.09886 -0.00004 -0.00095 -0.00123 -0.00218 3.09668 D29 0.97544 -0.00002 -0.00095 -0.00113 -0.00208 0.97335 D30 -1.11990 -0.00002 -0.00094 -0.00099 -0.00193 -1.12183 D31 1.11602 -0.00001 -0.00092 -0.00410 -0.00502 1.11101 D32 -3.08525 -0.00003 -0.00071 -0.00479 -0.00550 -3.09075 D33 -0.89826 -0.00006 -0.00105 -0.00442 -0.00547 -0.90372 D34 -1.00485 0.00005 -0.00055 -0.00324 -0.00379 -1.00865 D35 1.07706 0.00002 -0.00034 -0.00394 -0.00428 1.07278 D36 -3.01913 -0.00001 -0.00069 -0.00356 -0.00425 -3.02338 D37 -3.01741 0.00000 -0.00074 -0.00381 -0.00455 -3.02196 D38 -0.93550 -0.00003 -0.00053 -0.00450 -0.00503 -0.94053 D39 1.25149 -0.00006 -0.00087 -0.00413 -0.00500 1.24649 D40 -1.02934 0.00004 -0.00017 0.00083 0.00067 -1.02868 D41 -3.13124 0.00005 -0.00008 0.00094 0.00086 -3.13038 D42 1.06508 0.00004 -0.00017 0.00089 0.00072 1.06579 D43 1.05831 0.00000 0.00000 0.00037 0.00037 1.05868 D44 -1.04358 0.00001 0.00008 0.00048 0.00056 -1.04302 D45 -3.13045 0.00000 -0.00001 0.00043 0.00042 -3.13003 D46 3.05027 -0.00004 -0.00009 0.00015 0.00006 3.05033 D47 0.94838 -0.00003 0.00000 0.00026 0.00026 0.94863 D48 -1.13850 -0.00004 -0.00010 0.00021 0.00011 -1.13838 D49 -0.84037 -0.00001 0.00076 -0.00369 -0.00293 -0.84330 D50 -2.90361 -0.00007 0.00059 -0.00399 -0.00340 -2.90701 D51 1.34238 -0.00006 0.00057 -0.00356 -0.00299 1.33939 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.014238 0.001800 NO RMS Displacement 0.003770 0.001200 NO Predicted change in Energy=-2.601290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.018008 -1.253288 1.685869 2 6 0 -1.019507 -1.253203 1.250452 3 1 0 -0.315222 -0.876928 1.989598 4 1 0 -0.754551 -2.280586 1.000713 5 6 0 -0.989214 -0.401999 -0.004316 6 6 0 0.359447 -0.398706 -0.722299 7 1 0 0.412790 -1.312127 -1.318736 8 1 0 0.351543 0.430964 -1.434218 9 6 0 1.617338 -0.325822 0.140342 10 1 0 1.676107 -1.222428 0.761198 11 6 0 2.863753 -0.259770 -0.730982 12 1 0 2.934676 -1.131051 -1.383795 13 1 0 3.753946 -0.219629 -0.105609 14 1 0 2.843542 0.633932 -1.358516 15 6 0 -2.109240 -0.761956 -0.967368 16 1 0 -3.078574 -0.650314 -0.482650 17 1 0 -1.999352 -1.798202 -1.286123 18 1 0 -2.080473 -0.120558 -1.846724 19 8 0 -1.280282 0.960391 0.512565 20 8 0 -1.252215 1.878647 -0.401416 21 8 0 1.586761 0.742726 1.070506 22 1 0 1.325832 1.548132 0.620016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089308 0.000000 3 H 1.770135 1.088089 0.000000 4 H 1.766665 1.089995 1.772332 0.000000 5 C 2.154028 1.516545 2.157665 2.143418 0.000000 6 C 3.490254 2.554100 2.835183 2.784104 1.527873 7 H 3.865216 2.942053 3.415329 2.771361 2.126417 8 H 4.264554 3.453064 3.725275 3.808522 2.129806 9 C 4.057658 3.007546 2.730981 3.191739 2.611674 10 H 3.808209 2.739827 2.365106 2.661797 2.891894 11 C 5.537132 4.471319 4.229459 4.491613 3.923471 12 H 5.828109 4.752867 4.691076 4.540672 4.222723 13 H 6.131338 5.068830 4.623859 5.079177 4.747746 14 H 6.038588 5.029030 4.844621 5.196792 4.194881 15 C 2.699888 2.519438 3.460544 2.831035 1.520360 16 H 2.488142 2.758056 3.714765 3.203004 2.157751 17 H 3.021591 2.773325 3.796760 2.647988 2.147740 18 H 3.710281 3.464250 4.290171 3.812045 2.159750 19 O 2.611754 2.347867 2.547295 3.319430 1.485932 20 O 3.840861 3.548423 3.766709 4.417336 2.329851 21 O 4.166186 3.287665 2.661869 3.824530 3.016833 22 H 4.490575 3.707498 3.232604 4.374015 3.090669 6 7 8 9 10 6 C 0.000000 7 H 1.092209 0.000000 8 H 1.093272 1.747986 0.000000 9 C 1.527007 2.133692 2.157360 0.000000 10 H 2.147760 2.435187 3.050906 1.092163 0.000000 11 C 2.508172 2.731323 2.698676 1.522208 2.136308 12 H 2.757846 2.529215 3.019107 2.169508 2.488642 13 H 3.454707 3.718676 3.710097 2.153338 2.464625 14 H 2.764388 3.114046 2.501397 2.161314 3.049945 15 C 2.507274 2.605145 2.774249 3.912111 4.186743 16 H 3.455536 3.650570 3.720262 4.748158 4.947875 17 H 2.800074 2.460846 3.243119 4.157301 4.246414 18 H 2.700908 2.813355 2.527655 4.202900 4.703962 19 O 2.461858 3.374092 2.594824 3.192036 3.683307 20 O 2.808337 3.714130 2.394683 3.658896 4.420793 21 O 2.454245 3.362901 2.810089 1.417016 1.991353 22 H 2.554582 3.574001 2.533215 1.956212 2.796181 11 12 13 14 15 11 C 0.000000 12 H 1.091020 0.000000 13 H 1.088645 1.770777 0.000000 14 H 1.092205 1.767515 1.768383 0.000000 15 C 5.003870 5.074517 5.950941 5.160576 0.000000 16 H 5.960322 6.099373 6.856456 6.122736 1.089507 17 H 5.130764 4.979886 6.081607 5.419791 1.089718 18 H 5.070466 5.136839 6.089478 5.005349 1.088800 19 O 4.495356 5.073084 5.207498 4.540203 2.417406 20 O 4.650014 5.249134 5.436167 4.386408 2.833298 21 O 2.425091 3.369200 2.646898 2.737057 4.480783 22 H 2.731099 3.712365 3.089862 2.655897 4.433510 16 17 18 19 20 16 H 0.000000 17 H 1.768597 0.000000 18 H 1.771312 1.770690 0.000000 19 O 2.611260 3.370782 2.715695 0.000000 20 O 3.120550 3.854885 2.602258 1.295895 0.000000 21 O 5.110597 4.987005 4.764881 2.928926 3.393620 22 H 5.044584 5.088041 4.524626 2.673727 2.792649 21 22 21 O 0.000000 22 H 0.959012 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 1 0 -2.011350 -1.216949 1.715970 2 6 0 -1.013042 -1.224813 1.280182 3 1 0 -0.309483 -0.828528 2.009496 4 1 0 -0.745344 -2.257292 1.055652 5 6 0 -0.985656 -0.404648 0.004843 6 6 0 0.362678 -0.415287 -0.713681 7 1 0 0.418298 -1.342951 -1.287499 8 1 0 0.352163 0.396597 -1.445786 9 6 0 1.620737 -0.317731 0.146274 10 1 0 1.682263 -1.198631 0.788964 11 6 0 2.866585 -0.269686 -0.727036 12 1 0 2.939643 -1.156559 -1.358259 13 1 0 3.756935 -0.211715 -0.103287 14 1 0 2.843621 0.608253 -1.376350 15 6 0 -2.105097 -0.791276 -0.948501 16 1 0 -3.074527 -0.670427 -0.466189 17 1 0 -1.992472 -1.834741 -1.241730 18 1 0 -2.078492 -0.171624 -1.843380 19 8 0 -1.280280 0.969233 0.488208 20 8 0 -1.255159 1.864806 -0.448094 21 8 0 1.587598 0.773282 1.049893 22 1 0 1.324239 1.566640 0.579862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3020605 1.1256228 1.0325543 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 512.8122699879 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 = 512.7970120523 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 -0.000399 -0.000466 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -462.050465497 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 0.000034491 0.000001635 -0.000028635 2 6 -0.000027455 -0.000041606 0.000008167 3 1 -0.000035072 -0.000002363 -0.000015141 4 1 -0.000010968 0.000029734 0.000006768 5 6 -0.000108936 0.000238940 0.000100368 6 6 0.000074871 -0.000057302 -0.000011471 7 1 0.000024546 0.000035914 0.000028436 8 1 0.000016538 -0.000046119 0.000045101 9 6 0.000038246 0.000011198 -0.000033887 10 1 0.000020600 0.000042339 -0.000047167 11 6 0.000011679 0.000007829 -0.000011237 12 1 -0.000008164 0.000031361 0.000024264 13 1 -0.000017504 0.000001367 -0.000022628 14 1 -0.000000840 -0.000030841 0.000015340 15 6 -0.000030103 -0.000062820 -0.000027225 16 1 0.000024397 0.000003837 -0.000007718 17 1 -0.000004368 0.000035250 0.000018329 18 1 0.000011945 -0.000017243 0.000041363 19 8 0.000100345 -0.000229251 0.000006337 20 8 -0.000011252 0.000114787 -0.000043898 21 8 -0.000161849 0.000014815 -0.000052418 22 1 0.000058852 -0.000081461 0.000006952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238940 RMS 0.000060382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136331 RMS 0.000039171 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.46D-06 DEPred=-2.60D-06 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.8229D-01 6.3475D-02 Trust test= 5.63D-01 RLast= 2.12D-02 DXMaxT set to 3.46D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00279 0.00342 0.00368 0.00393 0.00438 Eigenvalues --- 0.00687 0.01111 0.03198 0.03739 0.04191 Eigenvalues --- 0.04698 0.04802 0.05541 0.05596 0.05639 Eigenvalues --- 0.05646 0.05723 0.05770 0.06154 0.07333 Eigenvalues --- 0.07846 0.09163 0.12704 0.15581 0.15768 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16034 0.16074 0.16867 0.17777 Eigenvalues --- 0.18805 0.20676 0.22530 0.25357 0.27510 Eigenvalues --- 0.29321 0.29692 0.29911 0.30358 0.33452 Eigenvalues --- 0.33879 0.33938 0.34008 0.34065 0.34142 Eigenvalues --- 0.34170 0.34223 0.34253 0.34396 0.34422 Eigenvalues --- 0.35710 0.36231 0.40934 0.49850 0.55648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.81590014D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71016 0.32009 -0.01735 -0.02294 0.01004 Iteration 1 RMS(Cart)= 0.00219233 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 -0.00004 -0.00003 -0.00001 -0.00004 2.05846 R2 2.05619 -0.00003 -0.00002 0.00001 -0.00001 2.05618 R3 2.05979 -0.00003 -0.00003 0.00001 -0.00003 2.05977 R4 2.86586 -0.00002 0.00002 -0.00007 -0.00005 2.86580 R5 2.88726 0.00008 -0.00009 0.00031 0.00023 2.88749 R6 2.87306 -0.00001 0.00001 0.00001 0.00002 2.87309 R7 2.80800 -0.00014 0.00019 -0.00087 -0.00068 2.80733 R8 2.06398 -0.00004 -0.00001 -0.00006 -0.00007 2.06391 R9 2.06599 -0.00006 -0.00003 -0.00004 -0.00007 2.06592 R10 2.88563 -0.00012 -0.00018 0.00006 -0.00012 2.88551 R11 2.06389 -0.00006 -0.00001 -0.00008 -0.00009 2.06380 R12 2.87656 -0.00002 0.00005 -0.00011 -0.00006 2.87649 R13 2.67777 -0.00008 -0.00001 -0.00018 -0.00019 2.67758 R14 2.06173 -0.00004 -0.00002 -0.00002 -0.00005 2.06168 R15 2.05724 -0.00003 -0.00004 0.00005 0.00000 2.05724 R16 2.06397 -0.00003 -0.00002 -0.00001 -0.00002 2.06394 R17 2.05887 -0.00003 -0.00004 0.00003 0.00000 2.05887 R18 2.05927 -0.00004 -0.00002 -0.00001 -0.00004 2.05923 R19 2.05753 -0.00004 -0.00002 -0.00003 -0.00004 2.05749 R20 2.44889 0.00011 -0.00022 0.00051 0.00029 2.44918 R21 1.81227 -0.00009 -0.00005 0.00002 -0.00003 1.81224 A1 1.89843 0.00000 -0.00008 0.00014 0.00006 1.89849 A2 1.89054 0.00000 -0.00003 0.00007 0.00004 1.89058 A3 1.92738 -0.00002 -0.00006 0.00004 -0.00001 1.92737 A4 1.90102 0.00000 -0.00003 0.00013 0.00009 1.90111 A5 1.93373 0.00001 0.00021 -0.00039 -0.00018 1.93355 A6 1.91199 0.00000 -0.00001 0.00003 0.00002 1.91200 A7 1.99067 0.00005 0.00008 -0.00010 -0.00002 1.99065 A8 1.95681 -0.00005 0.00011 -0.00041 -0.00031 1.95650 A9 1.79558 -0.00001 -0.00021 0.00031 0.00010 1.79568 A10 1.93170 0.00000 0.00007 -0.00012 -0.00005 1.93165 A11 1.91176 -0.00003 -0.00010 0.00012 0.00002 1.91178 A12 1.86828 0.00005 0.00002 0.00029 0.00031 1.86859 A13 1.87332 0.00004 0.00022 0.00016 0.00038 1.87369 A14 1.87681 0.00000 -0.00010 -0.00012 -0.00022 1.87659 A15 2.05079 -0.00002 -0.00001 -0.00021 -0.00022 2.05057 A16 1.85398 0.00000 -0.00004 0.00017 0.00013 1.85411 A17 1.88407 0.00000 0.00008 0.00022 0.00029 1.88437 A18 1.91516 -0.00002 -0.00015 -0.00016 -0.00031 1.91485 A19 1.90316 0.00002 0.00006 0.00008 0.00014 1.90330 A20 1.93181 0.00005 0.00009 -0.00010 -0.00001 1.93180 A21 1.97039 -0.00012 -0.00032 -0.00006 -0.00037 1.97002 A22 1.89331 -0.00003 0.00015 -0.00015 0.00000 1.89332 A23 1.82045 0.00002 -0.00006 0.00016 0.00010 1.82055 A24 1.93980 0.00006 0.00008 0.00007 0.00016 1.93996 A25 1.94022 -0.00001 0.00009 -0.00022 -0.00013 1.94008 A26 1.92020 0.00001 0.00000 0.00006 0.00005 1.92025 A27 1.92755 0.00000 0.00000 0.00002 0.00002 1.92757 A28 1.89654 0.00000 -0.00003 0.00007 0.00004 1.89658 A29 1.88690 0.00000 -0.00003 0.00003 0.00000 1.88690 A30 1.89127 0.00000 -0.00004 0.00006 0.00003 1.89129 A31 1.92768 0.00000 0.00005 -0.00015 -0.00009 1.92759 A32 1.91361 0.00000 -0.00002 0.00006 0.00004 1.91366 A33 1.93120 -0.00002 0.00007 -0.00023 -0.00016 1.93104 A34 1.89367 0.00000 -0.00004 0.00011 0.00007 1.89375 A35 1.89912 0.00001 -0.00003 0.00007 0.00004 1.89916 A36 1.89787 0.00001 -0.00005 0.00016 0.00011 1.89798 A37 1.98242 0.00013 0.00013 -0.00005 0.00007 1.98250 A38 1.90797 -0.00006 -0.00001 -0.00024 -0.00025 1.90771 D1 -3.09229 0.00000 -0.00006 0.00090 0.00084 -3.09144 D2 -0.87943 -0.00001 0.00020 0.00029 0.00049 -0.87894 D3 1.12204 0.00002 0.00016 0.00061 0.00077 1.12281 D4 1.08631 0.00001 -0.00005 0.00096 0.00090 1.08721 D5 -2.98402 0.00000 0.00020 0.00035 0.00055 -2.98347 D6 -0.98255 0.00003 0.00016 0.00067 0.00083 -0.98172 D7 -1.01145 -0.00001 -0.00013 0.00103 0.00089 -1.01056 D8 1.20141 -0.00001 0.00012 0.00042 0.00054 1.20195 D9 -3.08031 0.00001 0.00008 0.00074 0.00082 -3.07949 D10 1.41175 -0.00002 -0.00088 -0.00247 -0.00335 1.40840 D11 -2.88303 0.00000 -0.00087 -0.00226 -0.00312 -2.88616 D12 -0.71346 -0.00005 -0.00116 -0.00274 -0.00389 -0.71736 D13 -0.81409 0.00001 -0.00115 -0.00171 -0.00287 -0.81696 D14 1.17431 0.00003 -0.00114 -0.00150 -0.00264 1.17167 D15 -2.93930 -0.00001 -0.00142 -0.00198 -0.00341 -2.94271 D16 -2.87005 -0.00003 -0.00116 -0.00207 -0.00323 -2.87328 D17 -0.88165 -0.00001 -0.00115 -0.00186 -0.00300 -0.88465 D18 1.28792 -0.00006 -0.00143 -0.00234 -0.00377 1.28415 D19 1.01243 -0.00001 -0.00020 0.00090 0.00070 1.01313 D20 -1.07347 -0.00001 -0.00018 0.00082 0.00064 -1.07283 D21 3.11642 -0.00001 -0.00015 0.00073 0.00058 3.11700 D22 -3.02647 0.00001 0.00005 0.00033 0.00038 -3.02609 D23 1.17081 0.00001 0.00007 0.00025 0.00032 1.17113 D24 -0.92248 0.00001 0.00010 0.00016 0.00026 -0.92222 D25 -0.94410 0.00001 -0.00002 0.00058 0.00056 -0.94354 D26 -3.03000 0.00000 0.00001 0.00050 0.00050 -3.02950 D27 1.15989 0.00000 0.00003 0.00041 0.00044 1.16033 D28 3.09668 0.00003 0.00026 -0.00009 0.00018 3.09685 D29 0.97335 0.00000 0.00033 -0.00020 0.00014 0.97349 D30 -1.12183 -0.00002 0.00029 -0.00029 0.00001 -1.12182 D31 1.11101 0.00003 0.00210 0.00058 0.00268 1.11369 D32 -3.09075 0.00003 0.00238 0.00039 0.00277 -3.08798 D33 -0.90372 0.00006 0.00232 0.00036 0.00268 -0.90104 D34 -1.00865 -0.00002 0.00176 0.00034 0.00210 -1.00655 D35 1.07278 -0.00001 0.00203 0.00015 0.00218 1.07497 D36 -3.02338 0.00002 0.00197 0.00012 0.00210 -3.02128 D37 -3.02196 -0.00001 0.00184 0.00011 0.00195 -3.02001 D38 -0.94053 0.00000 0.00211 -0.00008 0.00203 -0.93850 D39 1.24649 0.00003 0.00205 -0.00011 0.00195 1.24844 D40 -1.02868 -0.00004 -0.00039 0.00015 -0.00024 -1.02892 D41 -3.13038 -0.00004 -0.00042 0.00017 -0.00025 -3.13062 D42 1.06579 -0.00004 -0.00037 0.00005 -0.00032 1.06547 D43 1.05868 0.00000 -0.00017 0.00010 -0.00008 1.05860 D44 -1.04302 0.00000 -0.00020 0.00012 -0.00008 -1.04309 D45 -3.13003 -0.00001 -0.00015 0.00000 -0.00015 -3.13018 D46 3.05033 0.00004 -0.00011 0.00024 0.00013 3.05046 D47 0.94863 0.00004 -0.00013 0.00027 0.00013 0.94877 D48 -1.13838 0.00003 -0.00009 0.00014 0.00006 -1.13833 D49 -0.84330 -0.00004 0.00092 -0.00309 -0.00217 -0.84547 D50 -2.90701 -0.00001 0.00105 -0.00326 -0.00221 -2.90922 D51 1.33939 -0.00002 0.00087 -0.00321 -0.00234 1.33705 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007537 0.001800 NO RMS Displacement 0.002193 0.001200 NO Predicted change in Energy=-7.755072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.019143 -1.253659 1.685290 2 6 0 -1.020505 -1.254373 1.250237 3 1 0 -0.316080 -0.879062 1.989729 4 1 0 -0.756482 -2.281872 1.000040 5 6 0 -0.988898 -0.402514 -0.004021 6 6 0 0.359794 -0.401167 -0.722209 7 1 0 0.413291 -1.315879 -1.316583 8 1 0 0.351825 0.426975 -1.435848 9 6 0 1.617527 -0.325703 0.140327 10 1 0 1.677875 -1.221721 0.761800 11 6 0 2.863779 -0.258094 -0.731054 12 1 0 2.936129 -1.129786 -1.383118 13 1 0 3.753946 -0.215862 -0.105778 14 1 0 2.841929 0.635026 -1.359340 15 6 0 -2.109532 -0.760639 -0.967066 16 1 0 -3.078637 -0.647211 -0.482306 17 1 0 -2.001454 -1.797076 -1.285752 18 1 0 -2.079548 -0.119259 -1.846365 19 8 0 -1.277560 0.959787 0.513410 20 8 0 -1.248230 1.878581 -0.400212 21 8 0 1.584769 0.743460 1.069554 22 1 0 1.324304 1.548270 0.617770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089288 0.000000 3 H 1.770149 1.088081 0.000000 4 H 1.766664 1.089982 1.772375 0.000000 5 C 2.153979 1.516517 2.157503 2.143395 0.000000 6 C 3.490291 2.554159 2.835453 2.783750 1.527993 7 H 3.864175 2.940768 3.413867 2.769161 2.126779 8 H 4.264683 3.453298 3.726446 3.807853 2.129722 9 C 4.058741 3.008911 2.732276 3.193998 2.611549 10 H 3.810747 2.742425 2.366660 2.665853 2.892967 11 C 5.538302 4.472778 4.230811 4.494291 3.923334 12 H 5.829682 4.754476 4.692102 4.543361 4.223348 13 H 6.132984 5.070766 4.625591 5.082833 4.747605 14 H 6.038785 5.029723 4.845797 5.198416 4.193878 15 C 2.699303 2.519163 3.460221 2.830971 1.520372 16 H 2.487726 2.757944 3.714355 3.203415 2.157694 17 H 3.020382 2.772729 3.796315 2.647607 2.147768 18 H 3.709865 3.463957 4.289841 3.811747 2.159626 19 O 2.612010 2.347658 2.546631 3.319139 1.485572 20 O 3.841166 3.548414 3.766340 4.417227 2.329725 21 O 4.166029 3.288075 2.663180 3.826084 3.014893 22 H 4.490995 3.708497 3.234976 4.375590 3.089188 6 7 8 9 10 6 C 0.000000 7 H 1.092173 0.000000 8 H 1.093235 1.748012 0.000000 9 C 1.526944 2.133827 2.157048 0.000000 10 H 2.147773 2.434689 3.050617 1.092116 0.000000 11 C 2.508085 2.732516 2.697400 1.522175 2.136248 12 H 2.757752 2.530567 3.017436 2.169365 2.488439 13 H 3.454648 3.719685 3.709010 2.153350 2.464652 14 H 2.764169 3.115468 2.499952 2.161287 3.049879 15 C 2.507338 2.606739 2.772807 3.912347 4.188797 16 H 3.455560 3.651945 3.719030 4.748158 4.949977 17 H 2.800292 2.462417 3.241428 4.158806 4.249819 18 H 2.700664 2.815461 2.525564 4.202134 4.704910 19 O 2.461681 3.374390 2.595840 3.189546 3.681748 20 O 2.808323 3.715504 2.395804 3.655629 4.418624 21 O 2.453803 3.362571 2.810222 1.416914 1.991310 22 H 2.554629 3.574216 2.533844 1.955942 2.796177 11 12 13 14 15 11 C 0.000000 12 H 1.090996 0.000000 13 H 1.088646 1.770785 0.000000 14 H 1.092192 1.767485 1.768390 0.000000 15 C 5.004205 5.076225 5.951384 5.159334 0.000000 16 H 5.960335 6.100964 6.856532 6.120983 1.089506 17 H 5.132899 4.983421 6.084177 5.420230 1.089698 18 H 5.069485 5.137391 6.088401 5.002707 1.088776 19 O 4.492506 5.071323 5.203998 4.536833 2.417406 20 O 4.645800 5.246451 5.430944 4.381297 2.833487 21 O 2.425111 3.369099 2.647080 2.737103 4.478615 22 H 2.729883 3.711270 3.088502 2.654462 4.431026 16 17 18 19 20 16 H 0.000000 17 H 1.768626 0.000000 18 H 1.771318 1.770722 0.000000 19 O 2.611087 3.370653 2.715891 0.000000 20 O 3.120378 3.855124 2.602655 1.296051 0.000000 21 O 5.107797 4.986259 4.761731 2.923871 3.387417 22 H 5.041448 5.086787 4.520932 2.669625 2.786274 21 22 21 O 0.000000 22 H 0.958994 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 1 0 -2.014827 -1.215827 1.714043 2 6 0 -1.016173 -1.225278 1.279129 3 1 0 -0.312484 -0.830705 2.009236 4 1 0 -0.750206 -2.258078 1.054083 5 6 0 -0.986121 -0.404227 0.004454 6 6 0 0.362593 -0.417868 -0.713562 7 1 0 0.417836 -1.346713 -1.285435 8 1 0 0.353092 0.392593 -1.447201 9 6 0 1.620149 -0.319007 0.146865 10 1 0 1.682160 -1.199474 0.790021 11 6 0 2.866305 -0.270337 -0.725915 12 1 0 2.940322 -1.157547 -1.356511 13 1 0 3.756366 -0.211181 -0.101863 14 1 0 2.842797 0.607139 -1.375812 15 6 0 -2.106042 -0.787860 -0.949556 16 1 0 -3.075378 -0.664460 -0.467701 17 1 0 -1.996000 -1.831561 -1.242851 18 1 0 -2.077232 -0.168076 -1.844246 19 8 0 -1.277368 0.969751 0.488484 20 8 0 -1.249734 1.866027 -0.447290 21 8 0 1.585341 0.772453 1.049721 22 1 0 1.323378 1.565506 0.578431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3021508 1.1265796 1.0331570 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 512.8880211305 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 = 512.8727619472 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000184 0.000229 0.000506 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -462.050466331 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 0.000028654 0.000003112 -0.000012895 2 6 0.000023177 -0.000023885 0.000025582 3 1 -0.000030056 -0.000017842 0.000001834 4 1 -0.000006422 0.000026280 0.000007840 5 6 -0.000051219 0.000103667 0.000017123 6 6 0.000001351 -0.000007480 0.000003624 7 1 -0.000002955 0.000014931 0.000022822 8 1 0.000007334 -0.000026373 0.000024691 9 6 0.000030532 0.000005172 -0.000030031 10 1 0.000009539 0.000020334 -0.000016101 11 6 0.000020085 -0.000006709 -0.000000352 12 1 0.000002166 0.000021288 0.000008047 13 1 -0.000017751 -0.000003409 -0.000022880 14 1 -0.000001811 -0.000022072 0.000011784 15 6 -0.000014717 -0.000016353 -0.000028127 16 1 0.000021206 -0.000002794 -0.000012835 17 1 -0.000000719 0.000028668 0.000012777 18 1 -0.000007995 -0.000017976 0.000020016 19 8 0.000009102 -0.000061870 -0.000073574 20 8 -0.000007780 0.000009052 0.000033404 21 8 -0.000066253 0.000019874 -0.000017067 22 1 0.000054530 -0.000045616 0.000024318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103667 RMS 0.000027709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078847 RMS 0.000019131 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.34D-07 DEPred=-7.76D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.30D-02 DXMaxT set to 3.46D-01 ITU= 0 1 1 0 0 1 0 Eigenvalues --- 0.00277 0.00344 0.00367 0.00408 0.00430 Eigenvalues --- 0.00707 0.00835 0.03278 0.03680 0.04329 Eigenvalues --- 0.04744 0.04793 0.05540 0.05608 0.05640 Eigenvalues --- 0.05645 0.05727 0.05783 0.06143 0.07326 Eigenvalues --- 0.07856 0.09158 0.12706 0.15785 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16026 0.16049 0.16441 0.16909 0.17777 Eigenvalues --- 0.18962 0.20819 0.23029 0.24943 0.27902 Eigenvalues --- 0.29324 0.29654 0.30039 0.30295 0.33849 Eigenvalues --- 0.33887 0.33937 0.34037 0.34120 0.34142 Eigenvalues --- 0.34184 0.34223 0.34256 0.34397 0.34428 Eigenvalues --- 0.35522 0.37746 0.41624 0.52403 0.54816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.00132031D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03041 -0.03220 0.01186 -0.00097 -0.00910 Iteration 1 RMS(Cart)= 0.00175411 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05846 -0.00003 0.00001 -0.00007 -0.00006 2.05839 R2 2.05618 -0.00002 0.00001 -0.00003 -0.00002 2.05616 R3 2.05977 -0.00003 0.00001 -0.00007 -0.00006 2.05970 R4 2.86580 0.00003 0.00002 0.00008 0.00009 2.86589 R5 2.88749 0.00003 0.00001 0.00023 0.00025 2.88774 R6 2.87309 0.00001 0.00003 0.00011 0.00014 2.87322 R7 2.80733 -0.00006 -0.00006 -0.00080 -0.00085 2.80647 R8 2.06391 -0.00003 0.00001 -0.00009 -0.00008 2.06383 R9 2.06592 -0.00004 0.00001 -0.00010 -0.00008 2.06583 R10 2.88551 0.00000 0.00000 0.00004 0.00004 2.88555 R11 2.06380 -0.00003 0.00001 -0.00008 -0.00008 2.06372 R12 2.87649 0.00000 0.00002 0.00000 0.00002 2.87652 R13 2.67758 -0.00001 -0.00001 -0.00019 -0.00020 2.67738 R14 2.06168 -0.00002 0.00001 -0.00006 -0.00005 2.06163 R15 2.05724 -0.00003 0.00001 -0.00004 -0.00003 2.05721 R16 2.06394 -0.00002 0.00001 -0.00005 -0.00003 2.06391 R17 2.05887 -0.00003 0.00001 -0.00004 -0.00003 2.05884 R18 2.05923 -0.00003 0.00001 -0.00008 -0.00007 2.05916 R19 2.05749 -0.00003 0.00001 -0.00006 -0.00005 2.05744 R20 2.44918 -0.00002 0.00000 0.00017 0.00018 2.44936 R21 1.81224 -0.00006 0.00002 -0.00008 -0.00006 1.81218 A1 1.89849 -0.00001 -0.00001 -0.00006 -0.00007 1.89842 A2 1.89058 0.00000 0.00000 0.00003 0.00003 1.89061 A3 1.92737 -0.00001 0.00001 -0.00003 -0.00002 1.92735 A4 1.90111 -0.00001 -0.00001 0.00004 0.00003 1.90115 A5 1.93355 0.00003 0.00000 0.00003 0.00003 1.93358 A6 1.91200 0.00000 0.00000 0.00000 -0.00001 1.91200 A7 1.99065 0.00000 -0.00001 -0.00023 -0.00024 1.99041 A8 1.95650 0.00000 0.00001 -0.00024 -0.00023 1.95626 A9 1.79568 -0.00001 0.00000 0.00017 0.00017 1.79585 A10 1.93165 -0.00001 0.00000 -0.00019 -0.00020 1.93145 A11 1.91178 0.00002 -0.00002 0.00038 0.00037 1.91214 A12 1.86859 0.00000 0.00002 0.00020 0.00022 1.86881 A13 1.87369 -0.00002 0.00003 -0.00007 -0.00004 1.87365 A14 1.87659 -0.00002 -0.00002 -0.00003 -0.00005 1.87654 A15 2.05057 0.00008 -0.00003 0.00015 0.00011 2.05068 A16 1.85411 0.00001 0.00001 0.00011 0.00012 1.85423 A17 1.88437 -0.00003 0.00003 -0.00009 -0.00006 1.88431 A18 1.91485 -0.00002 -0.00002 -0.00006 -0.00007 1.91477 A19 1.90330 0.00000 0.00001 -0.00001 0.00000 1.90330 A20 1.93180 0.00000 0.00000 -0.00002 -0.00002 1.93177 A21 1.97002 0.00000 -0.00004 -0.00002 -0.00006 1.96996 A22 1.89332 0.00000 0.00001 -0.00009 -0.00008 1.89324 A23 1.82055 -0.00001 -0.00001 -0.00007 -0.00008 1.82047 A24 1.93996 0.00001 0.00002 0.00020 0.00023 1.94019 A25 1.94008 0.00001 0.00000 -0.00005 -0.00005 1.94004 A26 1.92025 0.00001 0.00000 0.00010 0.00010 1.92035 A27 1.92757 -0.00001 0.00001 -0.00002 -0.00001 1.92756 A28 1.89658 -0.00001 0.00000 0.00001 0.00001 1.89659 A29 1.88690 0.00000 0.00000 -0.00005 -0.00005 1.88685 A30 1.89129 0.00000 -0.00001 0.00001 0.00001 1.89130 A31 1.92759 0.00000 0.00000 -0.00007 -0.00008 1.92751 A32 1.91366 -0.00001 0.00001 -0.00002 -0.00001 1.91364 A33 1.93104 0.00001 0.00001 0.00000 0.00000 1.93104 A34 1.89375 0.00000 0.00000 0.00003 0.00003 1.89377 A35 1.89916 -0.00001 -0.00001 0.00000 -0.00001 1.89915 A36 1.89798 0.00000 0.00000 0.00007 0.00007 1.89805 A37 1.98250 0.00007 -0.00002 0.00020 0.00018 1.98267 A38 1.90771 0.00000 0.00000 -0.00010 -0.00009 1.90762 D1 -3.09144 0.00001 0.00005 0.00128 0.00133 -3.09012 D2 -0.87894 0.00000 0.00004 0.00061 0.00065 -0.87829 D3 1.12281 0.00000 0.00007 0.00083 0.00090 1.12371 D4 1.08721 0.00002 0.00005 0.00135 0.00140 1.08862 D5 -2.98347 0.00000 0.00004 0.00069 0.00073 -2.98274 D6 -0.98172 0.00000 0.00007 0.00090 0.00098 -0.98075 D7 -1.01056 0.00001 0.00006 0.00129 0.00135 -1.00921 D8 1.20195 -0.00001 0.00005 0.00062 0.00068 1.20263 D9 -3.07949 -0.00001 0.00008 0.00084 0.00092 -3.07857 D10 1.40840 0.00000 -0.00008 0.00104 0.00097 1.40937 D11 -2.88616 0.00000 -0.00006 0.00112 0.00106 -2.88510 D12 -0.71736 0.00001 -0.00012 0.00112 0.00100 -0.71635 D13 -0.81696 0.00001 -0.00008 0.00173 0.00165 -0.81531 D14 1.17167 0.00001 -0.00006 0.00180 0.00174 1.17341 D15 -2.94271 0.00002 -0.00012 0.00181 0.00168 -2.94103 D16 -2.87328 0.00000 -0.00009 0.00137 0.00127 -2.87201 D17 -0.88465 0.00000 -0.00008 0.00144 0.00137 -0.88328 D18 1.28415 0.00001 -0.00014 0.00145 0.00131 1.28546 D19 1.01313 0.00000 0.00005 0.00057 0.00062 1.01375 D20 -1.07283 0.00000 0.00004 0.00060 0.00064 -1.07219 D21 3.11700 0.00000 0.00004 0.00052 0.00056 3.11756 D22 -3.02609 -0.00001 0.00004 -0.00009 -0.00005 -3.02614 D23 1.17113 -0.00001 0.00003 -0.00007 -0.00003 1.17110 D24 -0.92222 -0.00001 0.00003 -0.00014 -0.00011 -0.92233 D25 -0.94354 0.00000 0.00003 0.00038 0.00041 -0.94313 D26 -3.02950 0.00001 0.00003 0.00041 0.00043 -3.02907 D27 1.16033 0.00001 0.00002 0.00033 0.00035 1.16068 D28 3.09685 0.00000 -0.00036 0.00083 0.00047 3.09732 D29 0.97349 0.00000 -0.00034 0.00082 0.00047 0.97396 D30 -1.12182 0.00000 -0.00034 0.00072 0.00037 -1.12145 D31 1.11369 0.00000 0.00029 0.00190 0.00219 1.11587 D32 -3.08798 -0.00001 0.00031 0.00176 0.00207 -3.08591 D33 -0.90104 0.00001 0.00031 0.00200 0.00232 -0.89873 D34 -1.00655 0.00000 0.00025 0.00196 0.00221 -1.00434 D35 1.07497 0.00000 0.00027 0.00183 0.00210 1.07706 D36 -3.02128 0.00001 0.00027 0.00207 0.00234 -3.01894 D37 -3.02001 0.00001 0.00023 0.00191 0.00214 -3.01787 D38 -0.93850 0.00001 0.00025 0.00178 0.00203 -0.93647 D39 1.24844 0.00002 0.00025 0.00202 0.00227 1.25072 D40 -1.02892 0.00001 -0.00004 0.00021 0.00017 -1.02875 D41 -3.13062 0.00000 -0.00004 0.00017 0.00013 -3.13049 D42 1.06547 0.00000 -0.00004 0.00010 0.00007 1.06554 D43 1.05860 0.00000 -0.00002 0.00013 0.00011 1.05871 D44 -1.04309 0.00000 -0.00002 0.00008 0.00007 -1.04303 D45 -3.13018 0.00000 -0.00001 0.00002 0.00000 -3.13018 D46 3.05046 0.00000 -0.00001 0.00010 0.00009 3.05055 D47 0.94877 0.00000 -0.00001 0.00006 0.00005 0.94881 D48 -1.13833 -0.00001 -0.00001 -0.00001 -0.00002 -1.13834 D49 -0.84547 -0.00003 -0.00007 -0.00347 -0.00354 -0.84901 D50 -2.90922 -0.00002 -0.00006 -0.00340 -0.00347 -2.91268 D51 1.33705 -0.00002 -0.00008 -0.00335 -0.00344 1.33361 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006393 0.001800 NO RMS Displacement 0.001754 0.001200 NO Predicted change in Energy=-2.874750D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.019498 -1.252881 1.685112 2 6 0 -1.020629 -1.252948 1.250675 3 1 0 -0.317060 -0.876499 1.990387 4 1 0 -0.755487 -2.280318 1.001279 5 6 0 -0.989076 -0.401813 -0.004135 6 6 0 0.359753 -0.401341 -0.722342 7 1 0 0.412539 -1.315958 -1.316850 8 1 0 0.352413 0.426980 -1.435712 9 6 0 1.617636 -0.327033 0.140117 10 1 0 1.678515 -1.224240 0.759748 11 6 0 2.863690 -0.257249 -0.731397 12 1 0 2.936114 -1.127569 -1.385238 13 1 0 3.754022 -0.215993 -0.106320 14 1 0 2.841378 0.637091 -1.357897 15 6 0 -2.109525 -0.761231 -0.967029 16 1 0 -3.078691 -0.647296 -0.482544 17 1 0 -2.001278 -1.798013 -1.284406 18 1 0 -2.079464 -0.120885 -1.847045 19 8 0 -1.277932 0.960423 0.512060 20 8 0 -1.249242 1.878664 -0.402269 21 8 0 1.584418 0.740077 1.071524 22 1 0 1.326499 1.546255 0.620787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089254 0.000000 3 H 1.770072 1.088071 0.000000 4 H 1.766629 1.089949 1.772361 0.000000 5 C 2.153983 1.516566 2.157557 2.143409 0.000000 6 C 3.490243 2.554112 2.835974 2.783018 1.528124 7 H 3.864008 2.941109 3.415151 2.769115 2.126830 8 H 4.264673 3.453126 3.726313 3.807340 2.129766 9 C 4.058688 3.008504 2.732848 3.191964 2.611771 10 H 3.812141 2.743576 2.370172 2.664208 2.894122 11 C 5.538621 4.473025 4.231872 4.493709 3.923469 12 H 5.831025 4.756004 4.694787 4.544471 4.223894 13 H 6.133344 5.070898 4.626679 5.081721 4.747836 14 H 6.038213 5.029114 4.845378 5.197540 4.193372 15 C 2.698829 2.519066 3.460135 2.831127 1.520445 16 H 2.487440 2.757985 3.714099 3.204024 2.157690 17 H 3.019195 2.772257 3.796058 2.647446 2.147795 18 H 3.709602 3.463895 4.289861 3.811695 2.159673 19 O 2.612410 2.347502 2.546175 3.318838 1.485120 20 O 3.841488 3.548448 3.766257 4.417111 2.329544 21 O 4.163723 3.284892 2.659557 3.821372 3.013939 22 H 4.490395 3.706927 3.232155 4.372883 3.089884 6 7 8 9 10 6 C 0.000000 7 H 1.092131 0.000000 8 H 1.093191 1.748021 0.000000 9 C 1.526966 2.133772 2.156980 0.000000 10 H 2.147763 2.433796 3.050429 1.092076 0.000000 11 C 2.508095 2.733451 2.696431 1.522188 2.136170 12 H 2.757621 2.531521 3.015740 2.169321 2.488346 13 H 3.454692 3.720324 3.708321 2.153418 2.464623 14 H 2.764187 3.116944 2.499030 2.161279 3.049790 15 C 2.507335 2.605936 2.773562 3.912292 4.188721 16 H 3.455560 3.651282 3.719552 4.748237 4.950471 17 H 2.800193 2.461695 3.242430 4.158075 4.248371 18 H 2.700628 2.814140 2.526534 4.202363 4.704802 19 O 2.461740 3.374094 2.595458 3.190642 3.684383 20 O 2.808867 3.715317 2.395973 3.657632 4.421545 21 O 2.453690 3.362277 2.811068 1.416808 1.991131 22 H 2.555724 3.575195 2.535904 1.955764 2.796225 11 12 13 14 15 11 C 0.000000 12 H 1.090968 0.000000 13 H 1.088630 1.770755 0.000000 14 H 1.092174 1.767413 1.768365 0.000000 15 C 5.004236 5.076177 5.951411 5.159411 0.000000 16 H 5.960365 6.101098 6.856642 6.120711 1.089490 17 H 5.132999 4.983724 6.083926 5.420927 1.089662 18 H 5.069323 5.136409 6.088409 5.002847 1.088749 19 O 4.492431 5.071256 5.204509 4.535415 2.417301 20 O 4.646144 5.246034 5.432111 4.380399 2.833387 21 O 2.425225 3.369105 2.647370 2.737268 4.478263 22 H 2.728367 3.710032 3.086596 2.652664 4.433048 16 17 18 19 20 16 H 0.000000 17 H 1.768601 0.000000 18 H 1.771278 1.770716 0.000000 19 O 2.610887 3.370384 2.716074 0.000000 20 O 3.119904 3.855084 2.602852 1.296143 0.000000 21 O 5.107301 4.984930 4.762703 2.924825 3.390882 22 H 5.043283 5.088024 4.524393 2.671719 2.791340 21 22 21 O 0.000000 22 H 0.958963 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 1 0 -2.013925 -1.219089 1.712253 2 6 0 -1.015164 -1.226574 1.277633 3 1 0 -0.312306 -0.831930 2.008486 4 1 0 -0.747659 -2.258666 1.051325 5 6 0 -0.985922 -0.403801 0.003991 6 6 0 0.362729 -0.416305 -0.714442 7 1 0 0.417529 -1.343934 -1.288247 8 1 0 0.353261 0.395744 -1.446257 9 6 0 1.620640 -0.319660 0.145758 10 1 0 1.683786 -1.202561 0.785389 11 6 0 2.866316 -0.266560 -0.727472 12 1 0 2.940636 -1.151191 -1.361598 13 1 0 3.756699 -0.209163 -0.103744 14 1 0 2.841742 0.613410 -1.373919 15 6 0 -2.105752 -0.787418 -0.950247 16 1 0 -3.075067 -0.664898 -0.468162 17 1 0 -1.995136 -1.830818 -1.244261 18 1 0 -2.077415 -0.166955 -1.844450 19 8 0 -1.277867 0.969015 0.489507 20 8 0 -1.251566 1.866527 -0.445249 21 8 0 1.585130 0.768044 1.052942 22 1 0 1.325200 1.563273 0.584265 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3022384 1.1261698 1.0332740 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 512.8809515833 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 = 512.8656919972 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000911 -0.000060 -0.000182 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -462.050466510 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 0.000003461 -0.000002708 -0.000004902 2 6 0.000016311 0.000004134 0.000036398 3 1 -0.000002724 -0.000015970 -0.000012701 4 1 -0.000007464 0.000007568 0.000002769 5 6 0.000005456 -0.000088917 -0.000052252 6 6 -0.000027178 0.000029221 0.000030770 7 1 0.000000616 0.000003703 -0.000003170 8 1 -0.000003869 -0.000011828 -0.000002117 9 6 0.000012891 -0.000039721 -0.000047256 10 1 -0.000006680 0.000002353 0.000009706 11 6 0.000004637 -0.000000305 0.000015417 12 1 0.000002476 0.000010150 -0.000001992 13 1 -0.000010517 -0.000006994 -0.000011714 14 1 -0.000001468 -0.000008896 0.000001913 15 6 -0.000000924 0.000019989 -0.000002033 16 1 0.000008837 -0.000002317 -0.000010111 17 1 0.000000784 0.000011334 0.000005919 18 1 -0.000007763 -0.000010178 0.000002109 19 8 0.000018674 0.000093634 -0.000042110 20 8 -0.000001442 -0.000045522 0.000056775 21 8 -0.000029123 0.000061803 0.000017272 22 1 0.000025009 -0.000010534 0.000011308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093634 RMS 0.000025643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072375 RMS 0.000013209 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.79D-07 DEPred=-2.87D-07 R= 6.23D-01 Trust test= 6.23D-01 RLast= 1.05D-02 DXMaxT set to 3.46D-01 ITU= 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00304 0.00358 0.00373 0.00399 0.00504 Eigenvalues --- 0.00630 0.00735 0.03325 0.03796 0.04305 Eigenvalues --- 0.04733 0.04813 0.05538 0.05616 0.05642 Eigenvalues --- 0.05665 0.05727 0.05784 0.06139 0.07332 Eigenvalues --- 0.08017 0.09165 0.12739 0.15853 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16022 Eigenvalues --- 0.16040 0.16047 0.16633 0.16966 0.18077 Eigenvalues --- 0.18828 0.20981 0.23167 0.25795 0.28203 Eigenvalues --- 0.29360 0.29645 0.29948 0.30599 0.33793 Eigenvalues --- 0.33887 0.33939 0.34038 0.34138 0.34160 Eigenvalues --- 0.34187 0.34229 0.34273 0.34413 0.34443 Eigenvalues --- 0.35201 0.36333 0.41612 0.53115 0.55790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.29379655D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72607 0.39531 -0.09393 -0.03668 0.00922 Iteration 1 RMS(Cart)= 0.00104341 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05839 -0.00001 0.00001 -0.00003 -0.00002 2.05837 R2 2.05616 -0.00002 0.00000 -0.00004 -0.00003 2.05612 R3 2.05970 -0.00001 0.00001 -0.00005 -0.00003 2.05967 R4 2.86589 0.00002 -0.00003 0.00010 0.00006 2.86596 R5 2.88774 -0.00004 -0.00003 -0.00005 -0.00009 2.88765 R6 2.87322 0.00000 -0.00004 0.00006 0.00002 2.87325 R7 2.80647 0.00005 0.00013 -0.00016 -0.00003 2.80644 R8 2.06383 0.00000 0.00001 -0.00002 -0.00001 2.06381 R9 2.06583 -0.00001 0.00002 -0.00004 -0.00003 2.06581 R10 2.88555 0.00000 -0.00001 0.00000 -0.00001 2.88554 R11 2.06372 0.00000 0.00001 -0.00001 0.00000 2.06372 R12 2.87652 -0.00001 -0.00002 0.00001 -0.00001 2.87651 R13 2.67738 0.00006 0.00003 0.00004 0.00007 2.67744 R14 2.06163 -0.00001 0.00001 -0.00003 -0.00002 2.06161 R15 2.05721 -0.00002 0.00001 -0.00005 -0.00004 2.05717 R16 2.06391 -0.00001 0.00000 -0.00003 -0.00002 2.06389 R17 2.05884 -0.00001 0.00001 -0.00004 -0.00003 2.05880 R18 2.05916 -0.00001 0.00001 -0.00005 -0.00004 2.05913 R19 2.05744 -0.00001 0.00000 -0.00003 -0.00002 2.05741 R20 2.44936 -0.00007 0.00000 -0.00006 -0.00007 2.44929 R21 1.81218 -0.00002 0.00001 -0.00005 -0.00004 1.81214 A1 1.89842 0.00000 0.00003 0.00000 0.00003 1.89845 A2 1.89061 0.00000 0.00000 -0.00003 -0.00003 1.89058 A3 1.92735 0.00000 0.00000 -0.00001 -0.00001 1.92734 A4 1.90115 -0.00001 0.00001 -0.00004 -0.00003 1.90111 A5 1.93358 0.00001 -0.00004 0.00012 0.00008 1.93365 A6 1.91200 0.00000 0.00001 -0.00004 -0.00003 1.91196 A7 1.99041 0.00000 0.00006 -0.00013 -0.00007 1.99035 A8 1.95626 0.00000 0.00001 0.00006 0.00007 1.95633 A9 1.79585 0.00000 -0.00001 0.00000 -0.00001 1.79584 A10 1.93145 0.00001 0.00004 -0.00002 0.00002 1.93147 A11 1.91214 -0.00002 -0.00011 0.00001 -0.00009 1.91205 A12 1.86881 0.00001 -0.00001 0.00009 0.00008 1.86889 A13 1.87365 0.00000 0.00004 -0.00009 -0.00005 1.87360 A14 1.87654 0.00001 -0.00001 0.00007 0.00006 1.87660 A15 2.05068 -0.00002 -0.00004 0.00000 -0.00004 2.05064 A16 1.85423 -0.00001 -0.00002 0.00001 -0.00001 1.85422 A17 1.88431 0.00001 0.00004 -0.00003 0.00001 1.88432 A18 1.91477 0.00000 -0.00001 0.00005 0.00003 1.91481 A19 1.90330 -0.00001 0.00001 -0.00004 -0.00004 1.90326 A20 1.93177 0.00001 0.00000 0.00003 0.00003 1.93180 A21 1.96996 0.00000 0.00000 -0.00003 -0.00003 1.96994 A22 1.89324 0.00000 0.00000 0.00004 0.00005 1.89328 A23 1.82047 0.00000 0.00004 -0.00008 -0.00004 1.82043 A24 1.94019 -0.00001 -0.00005 0.00008 0.00003 1.94022 A25 1.94004 0.00001 -0.00001 0.00004 0.00003 1.94007 A26 1.92035 0.00000 -0.00002 0.00005 0.00003 1.92038 A27 1.92756 0.00000 0.00000 -0.00001 -0.00001 1.92754 A28 1.89659 -0.00001 0.00000 -0.00002 -0.00002 1.89657 A29 1.88685 -0.00001 0.00002 -0.00007 -0.00005 1.88680 A30 1.89130 0.00000 0.00000 0.00001 0.00001 1.89131 A31 1.92751 0.00001 0.00001 0.00001 0.00002 1.92753 A32 1.91364 -0.00001 0.00001 -0.00007 -0.00006 1.91358 A33 1.93104 0.00002 -0.00003 0.00012 0.00009 1.93114 A34 1.89377 0.00000 0.00000 -0.00002 -0.00002 1.89375 A35 1.89915 -0.00001 0.00001 -0.00003 -0.00002 1.89913 A36 1.89805 0.00000 0.00000 -0.00001 -0.00002 1.89803 A37 1.98267 0.00002 -0.00005 0.00009 0.00004 1.98271 A38 1.90762 0.00001 0.00000 0.00003 0.00003 1.90765 D1 -3.09012 -0.00001 -0.00023 -0.00006 -0.00029 -3.09041 D2 -0.87829 0.00000 -0.00012 -0.00014 -0.00026 -0.87855 D3 1.12371 0.00001 -0.00013 -0.00001 -0.00014 1.12356 D4 1.08862 -0.00001 -0.00025 -0.00013 -0.00037 1.08824 D5 -2.98274 -0.00001 -0.00013 -0.00021 -0.00034 -2.98308 D6 -0.98075 0.00000 -0.00014 -0.00008 -0.00022 -0.98097 D7 -1.00921 -0.00001 -0.00023 -0.00013 -0.00036 -1.00956 D8 1.20263 0.00000 -0.00011 -0.00021 -0.00033 1.20230 D9 -3.07857 0.00001 -0.00012 -0.00008 -0.00021 -3.07877 D10 1.40937 0.00000 -0.00057 -0.00044 -0.00101 1.40836 D11 -2.88510 0.00000 -0.00057 -0.00045 -0.00102 -2.88612 D12 -0.71635 0.00000 -0.00063 -0.00033 -0.00096 -0.71731 D13 -0.81531 -0.00001 -0.00066 -0.00040 -0.00107 -0.81638 D14 1.17341 -0.00001 -0.00067 -0.00041 -0.00108 1.17233 D15 -2.94103 -0.00001 -0.00072 -0.00029 -0.00102 -2.94204 D16 -2.87201 -0.00001 -0.00061 -0.00051 -0.00112 -2.87313 D17 -0.88328 -0.00001 -0.00062 -0.00051 -0.00113 -0.88442 D18 1.28546 -0.00001 -0.00067 -0.00040 -0.00107 1.28439 D19 1.01375 0.00000 -0.00006 0.00014 0.00009 1.01384 D20 -1.07219 0.00000 -0.00007 0.00021 0.00014 -1.07205 D21 3.11756 0.00000 -0.00006 0.00019 0.00014 3.11770 D22 -3.02614 0.00000 0.00007 0.00000 0.00007 -3.02607 D23 1.17110 0.00001 0.00006 0.00007 0.00012 1.17123 D24 -0.92233 0.00001 0.00007 0.00005 0.00012 -0.92221 D25 -0.94313 -0.00001 -0.00005 0.00006 0.00002 -0.94311 D26 -3.02907 -0.00001 -0.00006 0.00013 0.00007 -3.02900 D27 1.16068 0.00000 -0.00005 0.00011 0.00007 1.16075 D28 3.09732 -0.00001 -0.00055 0.00019 -0.00036 3.09696 D29 0.97396 0.00000 -0.00056 0.00033 -0.00023 0.97373 D30 -1.12145 0.00000 -0.00054 0.00029 -0.00025 -1.12170 D31 1.11587 -0.00001 -0.00046 -0.00058 -0.00104 1.11483 D32 -3.08591 -0.00001 -0.00045 -0.00054 -0.00099 -3.08690 D33 -0.89873 -0.00001 -0.00052 -0.00043 -0.00095 -0.89968 D34 -1.00434 -0.00001 -0.00052 -0.00044 -0.00096 -1.00530 D35 1.07706 0.00000 -0.00051 -0.00040 -0.00091 1.07616 D36 -3.01894 0.00000 -0.00057 -0.00029 -0.00087 -3.01981 D37 -3.01787 -0.00001 -0.00051 -0.00045 -0.00097 -3.01884 D38 -0.93647 0.00000 -0.00051 -0.00041 -0.00092 -0.93738 D39 1.25072 0.00000 -0.00057 -0.00030 -0.00088 1.24984 D40 -1.02875 0.00000 -0.00003 0.00035 0.00032 -1.02843 D41 -3.13049 0.00000 -0.00002 0.00032 0.00030 -3.13019 D42 1.06554 0.00000 -0.00002 0.00028 0.00027 1.06581 D43 1.05871 0.00000 -0.00002 0.00034 0.00032 1.05903 D44 -1.04303 0.00000 -0.00001 0.00031 0.00029 -1.04273 D45 -3.13018 0.00000 -0.00001 0.00027 0.00026 -3.12992 D46 3.05055 0.00000 0.00001 0.00030 0.00031 3.05086 D47 0.94881 0.00000 0.00002 0.00027 0.00029 0.94910 D48 -1.13834 0.00000 0.00002 0.00024 0.00026 -1.13808 D49 -0.84901 -0.00002 0.00062 -0.00178 -0.00116 -0.85017 D50 -2.91268 -0.00001 0.00059 -0.00166 -0.00107 -2.91375 D51 1.33361 -0.00001 0.00059 -0.00170 -0.00112 1.33249 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004101 0.001800 NO RMS Displacement 0.001043 0.001200 YES Predicted change in Energy=-1.021267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.019418 -1.253774 1.685007 2 6 0 -1.020645 -1.253866 1.250378 3 1 0 -0.316814 -0.878074 1.990149 4 1 0 -0.755863 -2.281161 1.000368 5 6 0 -0.989140 -0.402085 -0.004036 6 6 0 0.359660 -0.401312 -0.722201 7 1 0 0.412809 -1.316157 -1.316312 8 1 0 0.352016 0.426681 -1.435928 9 6 0 1.617458 -0.326164 0.140297 10 1 0 1.678082 -1.222637 0.761010 11 6 0 2.863633 -0.257582 -0.731131 12 1 0 2.935884 -1.128501 -1.384173 13 1 0 3.753908 -0.216019 -0.106029 14 1 0 2.841646 0.636157 -1.358478 15 6 0 -2.109622 -0.760922 -0.967126 16 1 0 -3.078777 -0.647121 -0.482628 17 1 0 -2.001461 -1.797568 -1.284913 18 1 0 -2.079528 -0.120249 -1.846887 19 8 0 -1.277763 0.959906 0.512883 20 8 0 -1.248671 1.878679 -0.400846 21 8 0 1.584238 0.742053 1.070487 22 1 0 1.327465 1.547940 0.618617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089243 0.000000 3 H 1.770063 1.088053 0.000000 4 H 1.766586 1.089931 1.772311 0.000000 5 C 2.153999 1.516601 2.157629 2.143402 0.000000 6 C 3.490180 2.554048 2.835800 2.783068 1.528078 7 H 3.863617 2.940505 3.414227 2.768399 2.126748 8 H 4.264723 3.453213 3.726624 3.807275 2.129758 9 C 4.058750 3.008737 2.732757 3.192865 2.611694 10 H 3.811331 2.742916 2.368357 2.664931 2.893558 11 C 5.538439 4.472871 4.231503 4.493741 3.923443 12 H 5.830144 4.755071 4.693486 4.543529 4.223538 13 H 6.133191 5.070830 4.626343 5.082023 4.747792 14 H 6.038591 5.029474 4.845830 5.197786 4.193731 15 C 2.699045 2.519164 3.460255 2.831046 1.520456 16 H 2.487752 2.758144 3.714352 3.203950 2.157701 17 H 3.019348 2.772240 3.795990 2.647241 2.147746 18 H 3.709820 3.464011 4.290024 3.811626 2.159740 19 O 2.612337 2.347508 2.546352 3.318816 1.485102 20 O 3.841497 3.548433 3.766286 4.417073 2.329528 21 O 4.165008 3.286559 2.661689 3.823717 3.014287 22 H 4.493152 3.709833 3.235784 4.375844 3.091433 6 7 8 9 10 6 C 0.000000 7 H 1.092123 0.000000 8 H 1.093177 1.747995 0.000000 9 C 1.526960 2.133770 2.156989 0.000000 10 H 2.147727 2.434117 3.050449 1.092073 0.000000 11 C 2.508111 2.733049 2.696882 1.522184 2.136199 12 H 2.757525 2.530954 3.016230 2.169333 2.488521 13 H 3.454696 3.719950 3.708714 2.153422 2.464567 14 H 2.764317 3.116498 2.499627 2.161256 3.049792 15 C 2.507322 2.606315 2.773057 3.912355 4.188835 16 H 3.455527 3.651549 3.719163 4.748228 4.950309 17 H 2.800191 2.462000 3.241751 4.158465 4.249163 18 H 2.700658 2.814863 2.525951 4.202262 4.704894 19 O 2.461606 3.374085 2.595838 3.189843 3.682674 20 O 2.808622 3.715585 2.396225 3.656345 4.419724 21 O 2.453692 3.362332 2.810684 1.416843 1.991128 22 H 2.556174 3.575415 2.535720 1.955799 2.796303 11 12 13 14 15 11 C 0.000000 12 H 1.090956 0.000000 13 H 1.088609 1.770717 0.000000 14 H 1.092163 1.767360 1.768348 0.000000 15 C 5.004230 5.076040 5.951419 5.159462 0.000000 16 H 5.960346 6.100874 6.856621 6.120892 1.089472 17 H 5.132969 4.983461 6.084023 5.420712 1.089643 18 H 5.069380 5.136637 6.088410 5.002864 1.088737 19 O 4.492328 5.071005 5.204187 4.536115 2.417368 20 O 4.645831 5.246005 5.431433 4.380823 2.833621 21 O 2.425273 3.369166 2.647557 2.737181 4.478326 22 H 2.727919 3.709652 3.086144 2.651980 4.433847 16 17 18 19 20 16 H 0.000000 17 H 1.768559 0.000000 18 H 1.771241 1.770680 0.000000 19 O 2.610982 3.370382 2.716262 0.000000 20 O 3.120199 3.855265 2.603281 1.296107 0.000000 21 O 5.107414 4.985461 4.762123 2.923941 3.388526 22 H 5.044403 5.088969 4.524287 2.672860 2.790192 21 22 21 O 0.000000 22 H 0.958943 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 1 0 -2.014577 -1.217250 1.713226 2 6 0 -1.015844 -1.225665 1.278586 3 1 0 -0.312699 -0.831021 2.009135 4 1 0 -0.749034 -2.258075 1.052990 5 6 0 -0.986151 -0.403834 0.004306 6 6 0 0.362581 -0.417415 -0.713858 7 1 0 0.417504 -1.345994 -1.286097 8 1 0 0.353222 0.393389 -1.447033 9 6 0 1.620303 -0.319312 0.146443 10 1 0 1.682772 -1.200680 0.788248 11 6 0 2.866262 -0.268947 -0.726536 12 1 0 2.940194 -1.154973 -1.358735 13 1 0 3.756507 -0.210785 -0.102718 14 1 0 2.842435 0.609607 -1.374914 15 6 0 -2.105999 -0.787659 -0.949844 16 1 0 -3.075336 -0.664323 -0.468052 17 1 0 -1.995797 -1.831337 -1.242955 18 1 0 -2.077262 -0.167986 -1.844566 19 8 0 -1.277446 0.969463 0.488796 20 8 0 -1.250269 1.866349 -0.446484 21 8 0 1.585033 0.770611 1.051024 22 1 0 1.326613 1.565034 0.580191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3021666 1.1264539 1.0332301 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 512.8888700270 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 = 512.8736105446 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000574 0.000038 0.000141 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -462.050466616 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 -0.000001686 0.000001401 0.000001637 2 6 0.000004426 0.000009281 0.000003286 3 1 -0.000007214 -0.000003980 -0.000002044 4 1 -0.000002447 -0.000004181 0.000000109 5 6 0.000018306 -0.000056923 -0.000036503 6 6 -0.000015236 0.000012561 0.000023577 7 1 0.000001459 -0.000005028 -0.000006024 8 1 -0.000001176 0.000000214 -0.000002443 9 6 0.000009045 -0.000022399 -0.000032403 10 1 0.000003988 0.000003211 0.000003355 11 6 -0.000005031 0.000001489 0.000011784 12 1 0.000001017 0.000001344 -0.000003112 13 1 -0.000000595 -0.000002316 -0.000002734 14 1 -0.000001252 -0.000000381 -0.000002253 15 6 0.000007932 0.000014377 0.000016975 16 1 -0.000001044 -0.000001201 -0.000001930 17 1 0.000000088 -0.000001677 -0.000001205 18 1 -0.000000507 -0.000000757 0.000001180 19 8 -0.000013060 0.000080667 -0.000022284 20 8 0.000000147 -0.000037102 0.000036263 21 8 -0.000003253 0.000009083 0.000018399 22 1 0.000006093 0.000002317 -0.000003630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080667 RMS 0.000016939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051766 RMS 0.000008015 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.05D-07 DEPred=-1.02D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.87D-03 DXMaxT set to 3.46D-01 ITU= 0 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00308 0.00365 0.00377 0.00419 0.00530 Eigenvalues --- 0.00616 0.00753 0.03315 0.03813 0.04349 Eigenvalues --- 0.04734 0.04848 0.05532 0.05607 0.05641 Eigenvalues --- 0.05678 0.05731 0.05772 0.06217 0.07343 Eigenvalues --- 0.08350 0.09176 0.12809 0.15855 0.15972 Eigenvalues --- 0.15988 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16043 0.16098 0.16577 0.16961 0.18142 Eigenvalues --- 0.18858 0.20899 0.24926 0.26104 0.27926 Eigenvalues --- 0.29337 0.29564 0.29939 0.31218 0.33833 Eigenvalues --- 0.33885 0.33937 0.34047 0.34141 0.34165 Eigenvalues --- 0.34186 0.34228 0.34254 0.34420 0.34487 Eigenvalues --- 0.35437 0.37099 0.41073 0.52301 0.56391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.27871222D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02102 -0.02582 -0.04627 0.02486 0.02620 Iteration 1 RMS(Cart)= 0.00016997 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 2.05837 0.00000 0.00000 0.00001 0.00000 2.05837 R2 2.05612 -0.00001 -0.00001 -0.00002 -0.00003 2.05610 R3 2.05967 0.00000 -0.00001 0.00001 0.00001 2.05968 R4 2.86596 0.00000 0.00001 0.00000 0.00000 2.86596 R5 2.88765 -0.00001 -0.00002 -0.00003 -0.00005 2.88760 R6 2.87325 -0.00002 0.00000 -0.00006 -0.00006 2.87318 R7 2.80644 0.00005 0.00006 0.00011 0.00016 2.80660 R8 2.06381 0.00001 0.00000 0.00002 0.00002 2.06383 R9 2.06581 0.00000 0.00000 0.00000 0.00000 2.06580 R10 2.88554 0.00000 -0.00001 0.00001 0.00000 2.88554 R11 2.06372 0.00000 0.00000 -0.00001 0.00000 2.06372 R12 2.87651 -0.00001 0.00000 -0.00004 -0.00004 2.87647 R13 2.67744 0.00002 0.00001 0.00005 0.00006 2.67751 R14 2.06161 0.00000 0.00000 0.00000 0.00000 2.06160 R15 2.05717 0.00000 -0.00001 0.00000 -0.00001 2.05716 R16 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R17 2.05880 0.00000 -0.00001 0.00000 -0.00001 2.05880 R18 2.05913 0.00000 0.00000 0.00001 0.00000 2.05913 R19 2.05741 0.00000 0.00000 0.00000 -0.00001 2.05741 R20 2.44929 -0.00005 -0.00005 -0.00003 -0.00008 2.44921 R21 1.81214 0.00000 -0.00001 0.00001 0.00000 1.81214 A1 1.89845 0.00000 -0.00001 -0.00001 -0.00002 1.89843 A2 1.89058 0.00000 -0.00001 -0.00001 -0.00002 1.89056 A3 1.92734 0.00000 -0.00001 -0.00002 -0.00003 1.92731 A4 1.90111 0.00000 -0.00001 0.00002 0.00001 1.90113 A5 1.93365 0.00001 0.00003 0.00001 0.00004 1.93369 A6 1.91196 0.00000 0.00000 0.00001 0.00001 1.91198 A7 1.99035 0.00001 0.00001 0.00009 0.00010 1.99045 A8 1.95633 0.00000 0.00002 -0.00003 -0.00002 1.95632 A9 1.79584 0.00000 -0.00002 0.00001 -0.00001 1.79582 A10 1.93147 0.00000 0.00001 0.00000 0.00000 1.93147 A11 1.91205 0.00000 -0.00001 -0.00003 -0.00004 1.91201 A12 1.86889 0.00000 -0.00001 -0.00004 -0.00005 1.86883 A13 1.87360 0.00000 -0.00001 0.00001 0.00000 1.87361 A14 1.87660 -0.00001 0.00001 -0.00004 -0.00004 1.87656 A15 2.05064 0.00002 0.00003 0.00007 0.00010 2.05074 A16 1.85422 0.00000 -0.00002 -0.00002 -0.00004 1.85418 A17 1.88432 -0.00001 -0.00001 -0.00002 -0.00003 1.88429 A18 1.91481 0.00000 0.00000 -0.00001 -0.00001 1.91480 A19 1.90326 0.00000 -0.00001 0.00005 0.00004 1.90331 A20 1.93180 0.00000 0.00001 0.00000 0.00001 1.93181 A21 1.96994 0.00000 0.00000 0.00000 0.00000 1.96993 A22 1.89328 0.00000 0.00001 0.00002 0.00003 1.89331 A23 1.82043 0.00000 0.00000 -0.00003 -0.00004 1.82039 A24 1.94022 0.00000 0.00000 -0.00004 -0.00004 1.94018 A25 1.94007 0.00000 0.00002 0.00000 0.00002 1.94009 A26 1.92038 0.00000 0.00000 0.00002 0.00002 1.92040 A27 1.92754 0.00000 -0.00001 -0.00001 -0.00002 1.92753 A28 1.89657 0.00000 -0.00001 0.00000 -0.00001 1.89657 A29 1.88680 0.00000 0.00000 -0.00003 -0.00003 1.88677 A30 1.89131 0.00000 0.00000 0.00002 0.00001 1.89133 A31 1.92753 0.00000 0.00001 0.00002 0.00004 1.92756 A32 1.91358 0.00000 -0.00001 -0.00001 -0.00002 1.91356 A33 1.93114 0.00000 0.00002 -0.00001 0.00001 1.93114 A34 1.89375 0.00000 -0.00001 0.00000 -0.00001 1.89374 A35 1.89913 0.00000 0.00000 0.00001 0.00000 1.89914 A36 1.89803 0.00000 -0.00001 0.00000 -0.00001 1.89802 A37 1.98271 0.00000 0.00003 -0.00005 -0.00002 1.98269 A38 1.90765 0.00000 0.00002 -0.00005 -0.00003 1.90762 D1 -3.09041 0.00000 -0.00004 -0.00014 -0.00018 -3.09059 D2 -0.87855 0.00000 -0.00001 -0.00009 -0.00010 -0.87865 D3 1.12356 0.00000 -0.00002 -0.00015 -0.00018 1.12339 D4 1.08824 0.00000 -0.00004 -0.00012 -0.00016 1.08808 D5 -2.98308 0.00000 -0.00001 -0.00008 -0.00009 -2.98316 D6 -0.98097 0.00000 -0.00003 -0.00013 -0.00016 -0.98113 D7 -1.00956 0.00000 -0.00005 -0.00016 -0.00021 -1.00978 D8 1.20230 0.00000 -0.00002 -0.00012 -0.00014 1.20216 D9 -3.07877 0.00000 -0.00004 -0.00017 -0.00021 -3.07898 D10 1.40836 0.00000 0.00005 0.00000 0.00004 1.40840 D11 -2.88612 0.00000 0.00003 -0.00004 -0.00002 -2.88614 D12 -0.71731 0.00000 0.00005 -0.00004 0.00001 -0.71730 D13 -0.81638 0.00000 0.00001 -0.00003 -0.00002 -0.81640 D14 1.17233 0.00000 -0.00001 -0.00007 -0.00008 1.17225 D15 -2.94204 0.00000 0.00001 -0.00006 -0.00005 -2.94210 D16 -2.87313 0.00000 0.00002 0.00004 0.00007 -2.87306 D17 -0.88442 0.00000 0.00000 0.00000 0.00000 -0.88441 D18 1.28439 0.00000 0.00003 0.00001 0.00003 1.28443 D19 1.01384 0.00000 -0.00005 -0.00010 -0.00014 1.01370 D20 -1.07205 0.00000 -0.00004 -0.00010 -0.00014 -1.07219 D21 3.11770 0.00000 -0.00003 -0.00008 -0.00011 3.11759 D22 -3.02607 0.00000 -0.00001 0.00000 -0.00002 -3.02609 D23 1.17123 0.00000 -0.00001 -0.00001 -0.00001 1.17121 D24 -0.92221 0.00000 0.00000 0.00001 0.00001 -0.92220 D25 -0.94311 0.00000 -0.00003 -0.00007 -0.00009 -0.94320 D26 -3.02900 0.00000 -0.00002 -0.00007 -0.00009 -3.02909 D27 1.16075 0.00000 -0.00001 -0.00005 -0.00006 1.16069 D28 3.09696 0.00001 0.00004 -0.00006 -0.00003 3.09693 D29 0.97373 0.00000 0.00004 -0.00016 -0.00012 0.97361 D30 -1.12170 0.00000 0.00004 -0.00011 -0.00007 -1.12177 D31 1.11483 0.00000 -0.00004 0.00013 0.00009 1.11492 D32 -3.08690 0.00000 -0.00003 0.00019 0.00016 -3.08674 D33 -0.89968 0.00000 -0.00002 0.00014 0.00012 -0.89956 D34 -1.00530 0.00000 -0.00004 0.00008 0.00004 -1.00525 D35 1.07616 0.00000 -0.00003 0.00014 0.00011 1.07627 D36 -3.01981 0.00000 -0.00003 0.00009 0.00007 -3.01974 D37 -3.01884 0.00000 -0.00001 0.00012 0.00011 -3.01873 D38 -0.93738 0.00000 0.00000 0.00018 0.00018 -0.93720 D39 1.24984 0.00000 0.00000 0.00013 0.00013 1.24997 D40 -1.02843 0.00000 0.00000 0.00010 0.00010 -1.02833 D41 -3.13019 0.00000 0.00000 0.00008 0.00008 -3.13011 D42 1.06581 0.00000 0.00000 0.00006 0.00006 1.06587 D43 1.05903 0.00000 0.00000 0.00018 0.00018 1.05921 D44 -1.04273 0.00000 0.00000 0.00016 0.00016 -1.04258 D45 -3.12992 0.00000 0.00000 0.00014 0.00014 -3.12978 D46 3.05086 0.00000 0.00000 0.00013 0.00012 3.05099 D47 0.94910 0.00000 -0.00001 0.00011 0.00011 0.94921 D48 -1.13808 0.00000 0.00000 0.00009 0.00009 -1.13799 D49 -0.85017 0.00000 0.00018 -0.00054 -0.00036 -0.85053 D50 -2.91375 0.00000 0.00020 -0.00058 -0.00038 -2.91414 D51 1.33249 0.00000 0.00019 -0.00057 -0.00038 1.33212 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-1.424730D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5166 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5281 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5205 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4851 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.527 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0921 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5222 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4168 -DE/DX = 0.0 ! ! R14 R(11,12) 1.091 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0922 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0895 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0887 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2961 -DE/DX = -0.0001 ! ! R21 R(21,22) 0.9589 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7731 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3224 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4285 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9257 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7902 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5475 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.0385 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.0897 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.8939 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.665 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.5522 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.0794 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.3495 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5211 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.4932 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2388 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.9636 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.7105 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.049 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.6842 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.869 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.4772 -DE/DX = 0.0 ! ! A23 A(10,9,21) 104.3031 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.1663 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.1579 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.0298 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.4401 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6656 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.1055 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.3643 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.4392 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.6401 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.6459 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5041 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.8124 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.7492 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.6009 -DE/DX = 0.0 ! ! A38 A(9,21,22) 109.3003 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -177.0676 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -50.3372 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 64.3755 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 62.3517 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -170.9179 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -56.2052 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -57.8438 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 68.8866 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -176.4007 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 80.6929 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -165.3625 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -41.0989 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -46.775 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 67.1696 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -168.5667 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -164.618 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -50.6733 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 73.5903 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 58.0888 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -61.4238 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 178.6312 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -173.3811 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 67.1063 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -52.8387 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -54.0362 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -173.5488 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 66.5061 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 177.4425 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 55.7906 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -64.2685 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 63.8751 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -176.8664 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -51.5477 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -57.5993 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 61.6592 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -173.0221 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -172.9667 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -53.7082 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 71.6105 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -58.9248 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -179.347 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 61.0662 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 60.678 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -59.7441 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -179.331 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 174.8016 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 54.3795 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -65.2074 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -48.711 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -166.9457 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 76.3463 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.019418 -1.253774 1.685007 2 6 0 -1.020645 -1.253866 1.250378 3 1 0 -0.316814 -0.878074 1.990149 4 1 0 -0.755863 -2.281161 1.000368 5 6 0 -0.989140 -0.402085 -0.004036 6 6 0 0.359660 -0.401312 -0.722201 7 1 0 0.412809 -1.316157 -1.316312 8 1 0 0.352016 0.426681 -1.435928 9 6 0 1.617458 -0.326164 0.140297 10 1 0 1.678082 -1.222637 0.761010 11 6 0 2.863633 -0.257582 -0.731131 12 1 0 2.935884 -1.128501 -1.384173 13 1 0 3.753908 -0.216019 -0.106029 14 1 0 2.841646 0.636157 -1.358478 15 6 0 -2.109622 -0.760922 -0.967126 16 1 0 -3.078777 -0.647121 -0.482628 17 1 0 -2.001461 -1.797568 -1.284913 18 1 0 -2.079528 -0.120249 -1.846887 19 8 0 -1.277763 0.959906 0.512883 20 8 0 -1.248671 1.878679 -0.400846 21 8 0 1.584238 0.742053 1.070487 22 1 0 1.327465 1.547940 0.618617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089243 0.000000 3 H 1.770063 1.088053 0.000000 4 H 1.766586 1.089931 1.772311 0.000000 5 C 2.153999 1.516601 2.157629 2.143402 0.000000 6 C 3.490180 2.554048 2.835800 2.783068 1.528078 7 H 3.863617 2.940505 3.414227 2.768399 2.126748 8 H 4.264723 3.453213 3.726624 3.807275 2.129758 9 C 4.058750 3.008737 2.732757 3.192865 2.611694 10 H 3.811331 2.742916 2.368357 2.664931 2.893558 11 C 5.538439 4.472871 4.231503 4.493741 3.923443 12 H 5.830144 4.755071 4.693486 4.543529 4.223538 13 H 6.133191 5.070830 4.626343 5.082023 4.747792 14 H 6.038591 5.029474 4.845830 5.197786 4.193731 15 C 2.699045 2.519164 3.460255 2.831046 1.520456 16 H 2.487752 2.758144 3.714352 3.203950 2.157701 17 H 3.019348 2.772240 3.795990 2.647241 2.147746 18 H 3.709820 3.464011 4.290024 3.811626 2.159740 19 O 2.612337 2.347508 2.546352 3.318816 1.485102 20 O 3.841497 3.548433 3.766286 4.417073 2.329528 21 O 4.165008 3.286559 2.661689 3.823717 3.014287 22 H 4.493152 3.709833 3.235784 4.375844 3.091433 6 7 8 9 10 6 C 0.000000 7 H 1.092123 0.000000 8 H 1.093177 1.747995 0.000000 9 C 1.526960 2.133770 2.156989 0.000000 10 H 2.147727 2.434117 3.050449 1.092073 0.000000 11 C 2.508111 2.733049 2.696882 1.522184 2.136199 12 H 2.757525 2.530954 3.016230 2.169333 2.488521 13 H 3.454696 3.719950 3.708714 2.153422 2.464567 14 H 2.764317 3.116498 2.499627 2.161256 3.049792 15 C 2.507322 2.606315 2.773057 3.912355 4.188835 16 H 3.455527 3.651549 3.719163 4.748228 4.950309 17 H 2.800191 2.462000 3.241751 4.158465 4.249163 18 H 2.700658 2.814863 2.525951 4.202262 4.704894 19 O 2.461606 3.374085 2.595838 3.189843 3.682674 20 O 2.808622 3.715585 2.396225 3.656345 4.419724 21 O 2.453692 3.362332 2.810684 1.416843 1.991128 22 H 2.556174 3.575415 2.535720 1.955799 2.796303 11 12 13 14 15 11 C 0.000000 12 H 1.090956 0.000000 13 H 1.088609 1.770717 0.000000 14 H 1.092163 1.767360 1.768348 0.000000 15 C 5.004230 5.076040 5.951419 5.159462 0.000000 16 H 5.960346 6.100874 6.856621 6.120892 1.089472 17 H 5.132969 4.983461 6.084023 5.420712 1.089643 18 H 5.069380 5.136637 6.088410 5.002864 1.088737 19 O 4.492328 5.071005 5.204187 4.536115 2.417368 20 O 4.645831 5.246005 5.431433 4.380823 2.833621 21 O 2.425273 3.369166 2.647557 2.737181 4.478326 22 H 2.727919 3.709652 3.086144 2.651980 4.433847 16 17 18 19 20 16 H 0.000000 17 H 1.768559 0.000000 18 H 1.771241 1.770680 0.000000 19 O 2.610982 3.370382 2.716262 0.000000 20 O 3.120199 3.855265 2.603281 1.296107 0.000000 21 O 5.107414 4.985461 4.762123 2.923941 3.388526 22 H 5.044403 5.088969 4.524287 2.672860 2.790192 21 22 21 O 0.000000 22 H 0.958943 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 1 0 -2.014577 -1.217250 1.713226 2 6 0 -1.015844 -1.225665 1.278586 3 1 0 -0.312699 -0.831021 2.009135 4 1 0 -0.749034 -2.258075 1.052990 5 6 0 -0.986151 -0.403834 0.004306 6 6 0 0.362581 -0.417415 -0.713858 7 1 0 0.417504 -1.345994 -1.286097 8 1 0 0.353222 0.393389 -1.447033 9 6 0 1.620303 -0.319312 0.146443 10 1 0 1.682772 -1.200680 0.788248 11 6 0 2.866262 -0.268947 -0.726536 12 1 0 2.940194 -1.154973 -1.358735 13 1 0 3.756507 -0.210785 -0.102718 14 1 0 2.842435 0.609607 -1.374914 15 6 0 -2.105999 -0.787659 -0.949844 16 1 0 -3.075336 -0.664323 -0.468052 17 1 0 -1.995797 -1.831337 -1.242955 18 1 0 -2.077262 -0.167986 -1.844566 19 8 0 -1.277446 0.969463 0.488796 20 8 0 -1.250269 1.866349 -0.446484 21 8 0 1.585033 0.770611 1.051024 22 1 0 1.326613 1.565034 0.580191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3021666 1.1264539 1.0332301 ********************************************************************** 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 -- -19.36894 -19.31794 -19.25178 -10.36569 -10.34380 Alpha occ. eigenvalues -- -10.29539 -10.28814 -10.28661 -10.27838 -1.30533 Alpha occ. eigenvalues -- -1.13020 -0.99395 -0.89954 -0.86206 -0.80716 Alpha occ. eigenvalues -- -0.79889 -0.71435 -0.67491 -0.61430 -0.60349 Alpha occ. eigenvalues -- -0.59020 -0.56538 -0.56201 -0.53858 -0.51881 Alpha occ. eigenvalues -- -0.49636 -0.49147 -0.48545 -0.48192 -0.46848 Alpha occ. eigenvalues -- -0.45501 -0.44480 -0.43084 -0.40589 -0.37326 Alpha occ. eigenvalues -- -0.36157 -0.35030 Alpha virt. eigenvalues -- 0.02668 0.03401 0.03642 0.04191 0.05112 Alpha virt. eigenvalues -- 0.05417 0.05642 0.05947 0.06616 0.07607 Alpha virt. eigenvalues -- 0.07806 0.08097 0.09150 0.10051 0.10850 Alpha virt. eigenvalues -- 0.11044 0.11336 0.11720 0.12054 0.12357 Alpha virt. eigenvalues -- 0.13082 0.13325 0.13584 0.14108 0.14368 Alpha virt. eigenvalues -- 0.14799 0.14947 0.15181 0.15811 0.16558 Alpha virt. eigenvalues -- 0.17154 0.17893 0.18039 0.18844 0.19619 Alpha virt. eigenvalues -- 0.20016 0.20131 0.20855 0.20890 0.21679 Alpha virt. eigenvalues -- 0.22400 0.22629 0.22811 0.23643 0.24203 Alpha virt. eigenvalues -- 0.24497 0.25059 0.25526 0.25788 0.26491 Alpha virt. eigenvalues -- 0.27175 0.27293 0.27981 0.28224 0.28866 Alpha virt. eigenvalues -- 0.29107 0.29625 0.30077 0.30371 0.31125 Alpha virt. eigenvalues -- 0.31650 0.32133 0.32705 0.33299 0.33684 Alpha virt. eigenvalues -- 0.34242 0.34507 0.34719 0.34994 0.35329 Alpha virt. eigenvalues -- 0.35857 0.36725 0.36879 0.37407 0.37764 Alpha virt. eigenvalues -- 0.37972 0.38641 0.39140 0.39729 0.39945 Alpha virt. eigenvalues -- 0.40107 0.41013 0.41110 0.41815 0.42045 Alpha virt. eigenvalues -- 0.42796 0.43102 0.43627 0.43959 0.44237 Alpha virt. eigenvalues -- 0.44906 0.45052 0.45852 0.46260 0.46520 Alpha virt. eigenvalues -- 0.46845 0.47309 0.48081 0.48627 0.49030 Alpha virt. eigenvalues -- 0.49254 0.49762 0.49896 0.50425 0.50768 Alpha virt. eigenvalues -- 0.51867 0.52115 0.52590 0.52834 0.53178 Alpha virt. eigenvalues -- 0.53678 0.54080 0.54797 0.55116 0.55857 Alpha virt. eigenvalues -- 0.56599 0.57092 0.57207 0.57805 0.59176 Alpha virt. eigenvalues -- 0.59456 0.59584 0.60321 0.60943 0.61138 Alpha virt. eigenvalues -- 0.61646 0.62517 0.62999 0.63421 0.64404 Alpha virt. eigenvalues -- 0.64692 0.65989 0.67111 0.67329 0.67531 Alpha virt. eigenvalues -- 0.68699 0.69390 0.70247 0.70327 0.71286 Alpha virt. eigenvalues -- 0.72346 0.73249 0.73907 0.74253 0.74778 Alpha virt. eigenvalues -- 0.75582 0.76257 0.76792 0.77729 0.78071 Alpha virt. eigenvalues -- 0.78965 0.79760 0.80005 0.80141 0.80989 Alpha virt. eigenvalues -- 0.81262 0.81709 0.82431 0.83217 0.83758 Alpha virt. eigenvalues -- 0.84660 0.85267 0.85677 0.86445 0.86833 Alpha virt. eigenvalues -- 0.87300 0.88081 0.89072 0.89593 0.89865 Alpha virt. eigenvalues -- 0.90182 0.91015 0.91583 0.92176 0.92409 Alpha virt. eigenvalues -- 0.92932 0.93968 0.94229 0.94613 0.95235 Alpha virt. eigenvalues -- 0.95919 0.96609 0.97071 0.97416 0.97817 Alpha virt. eigenvalues -- 0.98702 0.99027 1.00072 1.00223 1.00980 Alpha virt. eigenvalues -- 1.02006 1.02493 1.03581 1.04685 1.05106 Alpha virt. eigenvalues -- 1.05475 1.05939 1.06407 1.07581 1.07700 Alpha virt. eigenvalues -- 1.08383 1.08612 1.09733 1.10388 1.10568 Alpha virt. eigenvalues -- 1.11808 1.12285 1.12721 1.13442 1.13728 Alpha virt. eigenvalues -- 1.13891 1.14621 1.15699 1.16880 1.16958 Alpha virt. eigenvalues -- 1.17308 1.17869 1.18632 1.19029 1.21398 Alpha virt. eigenvalues -- 1.21713 1.21924 1.22145 1.22746 1.24777 Alpha virt. eigenvalues -- 1.25437 1.25865 1.27366 1.28029 1.28676 Alpha virt. eigenvalues -- 1.29052 1.29718 1.29956 1.31097 1.32321 Alpha virt. eigenvalues -- 1.32534 1.32700 1.33572 1.35029 1.35545 Alpha virt. eigenvalues -- 1.35922 1.36879 1.37344 1.37443 1.38827 Alpha virt. eigenvalues -- 1.39568 1.40222 1.40968 1.41658 1.42337 Alpha virt. eigenvalues -- 1.43290 1.44091 1.45217 1.45297 1.46711 Alpha virt. eigenvalues -- 1.47014 1.47835 1.48375 1.48857 1.50755 Alpha virt. eigenvalues -- 1.51154 1.51944 1.52560 1.52853 1.53691 Alpha virt. eigenvalues -- 1.54458 1.56137 1.56330 1.57287 1.57900 Alpha virt. eigenvalues -- 1.58575 1.59191 1.59952 1.60018 1.60428 Alpha virt. eigenvalues -- 1.60963 1.61778 1.62504 1.63085 1.63608 Alpha virt. eigenvalues -- 1.64027 1.64411 1.65297 1.65450 1.65941 Alpha virt. eigenvalues -- 1.66147 1.66764 1.67873 1.68677 1.70062 Alpha virt. eigenvalues -- 1.70602 1.72025 1.72464 1.73239 1.73313 Alpha virt. eigenvalues -- 1.73833 1.74948 1.75222 1.76396 1.76891 Alpha virt. eigenvalues -- 1.77999 1.78454 1.79235 1.79578 1.80993 Alpha virt. eigenvalues -- 1.81959 1.82252 1.82768 1.83856 1.84206 Alpha virt. eigenvalues -- 1.85643 1.86316 1.86961 1.87230 1.87704 Alpha virt. eigenvalues -- 1.88446 1.89110 1.90490 1.91835 1.92409 Alpha virt. eigenvalues -- 1.93806 1.95246 1.95751 1.96015 1.97147 Alpha virt. eigenvalues -- 1.98336 1.98560 1.99792 2.00999 2.01451 Alpha virt. eigenvalues -- 2.03315 2.03387 2.04568 2.04858 2.05780 Alpha virt. eigenvalues -- 2.07348 2.08554 2.09544 2.11041 2.11662 Alpha virt. eigenvalues -- 2.11936 2.12368 2.13040 2.14612 2.15934 Alpha virt. eigenvalues -- 2.16201 2.17352 2.18498 2.19039 2.20266 Alpha virt. eigenvalues -- 2.20944 2.22050 2.24315 2.24464 2.25577 Alpha virt. eigenvalues -- 2.26555 2.28241 2.29275 2.29367 2.30309 Alpha virt. eigenvalues -- 2.32136 2.33400 2.33799 2.34412 2.35754 Alpha virt. eigenvalues -- 2.36295 2.37280 2.38379 2.39225 2.39626 Alpha virt. eigenvalues -- 2.42140 2.43163 2.45387 2.48140 2.49110 Alpha virt. eigenvalues -- 2.50543 2.52723 2.53261 2.55222 2.55446 Alpha virt. eigenvalues -- 2.58740 2.60388 2.61532 2.62270 2.64081 Alpha virt. eigenvalues -- 2.64477 2.69337 2.70424 2.71192 2.72873 Alpha virt. eigenvalues -- 2.74007 2.74705 2.75956 2.79895 2.80762 Alpha virt. eigenvalues -- 2.83330 2.85106 2.86540 2.92248 2.92499 Alpha virt. eigenvalues -- 2.95032 2.96490 2.98721 2.99611 3.02087 Alpha virt. eigenvalues -- 3.03207 3.04784 3.05536 3.07828 3.09646 Alpha virt. eigenvalues -- 3.11179 3.15783 3.19169 3.20332 3.21554 Alpha virt. eigenvalues -- 3.23089 3.24488 3.27139 3.28926 3.29403 Alpha virt. eigenvalues -- 3.30303 3.33739 3.34959 3.35670 3.37387 Alpha virt. eigenvalues -- 3.38667 3.38767 3.40306 3.43501 3.44160 Alpha virt. eigenvalues -- 3.45156 3.46070 3.47530 3.48031 3.49385 Alpha virt. eigenvalues -- 3.50841 3.51665 3.52447 3.53475 3.54831 Alpha virt. eigenvalues -- 3.55852 3.56858 3.57151 3.57964 3.59861 Alpha virt. eigenvalues -- 3.60828 3.61134 3.62703 3.63030 3.64507 Alpha virt. eigenvalues -- 3.66037 3.67519 3.67802 3.69036 3.70205 Alpha virt. eigenvalues -- 3.70372 3.72794 3.73090 3.74698 3.75272 Alpha virt. eigenvalues -- 3.76104 3.76385 3.77924 3.78695 3.79496 Alpha virt. eigenvalues -- 3.80651 3.82257 3.83312 3.84374 3.85565 Alpha virt. eigenvalues -- 3.86754 3.87416 3.89713 3.89951 3.91773 Alpha virt. eigenvalues -- 3.92042 3.93721 3.94840 3.95287 3.95705 Alpha virt. eigenvalues -- 3.96728 3.96949 4.00223 4.01320 4.02660 Alpha virt. eigenvalues -- 4.03404 4.03518 4.04905 4.07302 4.09434 Alpha virt. eigenvalues -- 4.09788 4.10205 4.11535 4.13016 4.13606 Alpha virt. eigenvalues -- 4.14663 4.15649 4.17816 4.18410 4.20164 Alpha virt. eigenvalues -- 4.20772 4.22979 4.24156 4.25125 4.27879 Alpha virt. eigenvalues -- 4.29525 4.30328 4.33396 4.33942 4.34911 Alpha virt. eigenvalues -- 4.36689 4.38980 4.39542 4.42468 4.42717 Alpha virt. eigenvalues -- 4.43631 4.45140 4.46147 4.47014 4.48647 Alpha virt. eigenvalues -- 4.49190 4.51018 4.52269 4.52618 4.55665 Alpha virt. eigenvalues -- 4.56808 4.59085 4.59773 4.60610 4.61120 Alpha virt. eigenvalues -- 4.63937 4.64272 4.65478 4.66312 4.67728 Alpha virt. eigenvalues -- 4.69659 4.70457 4.71538 4.73413 4.74570 Alpha virt. eigenvalues -- 4.75172 4.76798 4.78559 4.79770 4.81353 Alpha virt. eigenvalues -- 4.82622 4.84650 4.85144 4.86348 4.86636 Alpha virt. eigenvalues -- 4.89208 4.89814 4.92081 4.92232 4.94272 Alpha virt. eigenvalues -- 4.96769 4.98511 4.98772 5.02039 5.03349 Alpha virt. eigenvalues -- 5.04987 5.05964 5.08494 5.09026 5.10278 Alpha virt. eigenvalues -- 5.12683 5.14383 5.15345 5.15885 5.17094 Alpha virt. eigenvalues -- 5.18405 5.19357 5.21165 5.22313 5.23924 Alpha virt. eigenvalues -- 5.24382 5.26012 5.27996 5.28941 5.30187 Alpha virt. eigenvalues -- 5.33032 5.33421 5.34901 5.36253 5.39110 Alpha virt. eigenvalues -- 5.40178 5.41459 5.43203 5.45961 5.47005 Alpha virt. eigenvalues -- 5.48550 5.49012 5.51838 5.54683 5.55169 Alpha virt. eigenvalues -- 5.58676 5.60815 5.61799 5.62867 5.65614 Alpha virt. eigenvalues -- 5.66951 5.69952 5.73305 5.78688 5.81117 Alpha virt. eigenvalues -- 5.84844 5.86875 5.89156 5.91096 5.92467 Alpha virt. eigenvalues -- 5.92536 5.94876 5.96550 5.97524 6.00555 Alpha virt. eigenvalues -- 6.01476 6.04598 6.05639 6.06475 6.09699 Alpha virt. eigenvalues -- 6.13456 6.14087 6.25567 6.30267 6.33219 Alpha virt. eigenvalues -- 6.37009 6.40370 6.43991 6.48616 6.51975 Alpha virt. eigenvalues -- 6.54630 6.55383 6.57685 6.59616 6.62175 Alpha virt. eigenvalues -- 6.64180 6.67192 6.68516 6.69619 6.72661 Alpha virt. eigenvalues -- 6.74187 6.74909 6.79854 6.83097 6.87117 Alpha virt. eigenvalues -- 6.88419 6.94360 7.02108 7.05412 7.08530 Alpha virt. eigenvalues -- 7.09984 7.17004 7.21627 7.21973 7.23908 Alpha virt. eigenvalues -- 7.28503 7.34557 7.36294 7.43751 7.51266 Alpha virt. eigenvalues -- 7.55809 7.64880 7.83574 7.95010 8.03523 Alpha virt. eigenvalues -- 8.33007 8.40896 13.82223 16.01718 16.64084 Alpha virt. eigenvalues -- 17.40683 17.87451 17.97898 18.16163 18.82344 Alpha virt. eigenvalues -- 19.74021 Beta occ. eigenvalues -- -19.35939 -19.30169 -19.25172 -10.36605 -10.34381 Beta occ. eigenvalues -- -10.29520 -10.28791 -10.28662 -10.27836 -1.27645 Beta occ. eigenvalues -- -1.13004 -0.97359 -0.88754 -0.85250 -0.80598 Beta occ. eigenvalues -- -0.79807 -0.71332 -0.66576 -0.60807 -0.58590 Beta occ. eigenvalues -- -0.56943 -0.56115 -0.55510 -0.52049 -0.50754 Beta occ. eigenvalues -- -0.49390 -0.48918 -0.48349 -0.47084 -0.46396 Beta occ. eigenvalues -- -0.45416 -0.43946 -0.42444 -0.40482 -0.36079 Beta occ. eigenvalues -- -0.34326 Beta virt. eigenvalues -- -0.02958 0.02672 0.03408 0.03664 0.04206 Beta virt. eigenvalues -- 0.05134 0.05435 0.05657 0.05952 0.06639 Beta virt. eigenvalues -- 0.07619 0.07825 0.08137 0.09162 0.10075 Beta virt. eigenvalues -- 0.10863 0.11072 0.11389 0.11752 0.12071 Beta virt. eigenvalues -- 0.12391 0.13125 0.13400 0.13600 0.14201 Beta virt. eigenvalues -- 0.14408 0.14801 0.15028 0.15188 0.15820 Beta virt. eigenvalues -- 0.16565 0.17226 0.17995 0.18056 0.19111 Beta virt. eigenvalues -- 0.19707 0.20044 0.20201 0.20872 0.21032 Beta virt. eigenvalues -- 0.21734 0.22640 0.22812 0.23011 0.23690 Beta virt. eigenvalues -- 0.24247 0.24529 0.25183 0.25567 0.25821 Beta virt. eigenvalues -- 0.26522 0.27306 0.27341 0.28068 0.28588 Beta virt. eigenvalues -- 0.29081 0.29183 0.29865 0.30161 0.30452 Beta virt. eigenvalues -- 0.31150 0.31837 0.32185 0.32738 0.33351 Beta virt. eigenvalues -- 0.33749 0.34286 0.34552 0.34719 0.35049 Beta virt. eigenvalues -- 0.35337 0.35905 0.36734 0.36905 0.37451 Beta virt. eigenvalues -- 0.37804 0.37984 0.38684 0.39163 0.39766 Beta virt. eigenvalues -- 0.39978 0.40129 0.41016 0.41138 0.41816 Beta virt. eigenvalues -- 0.42043 0.42840 0.43127 0.43660 0.43986 Beta virt. eigenvalues -- 0.44256 0.44940 0.45069 0.45853 0.46277 Beta virt. eigenvalues -- 0.46579 0.46862 0.47376 0.48107 0.48685 Beta virt. eigenvalues -- 0.49088 0.49284 0.49789 0.49922 0.50451 Beta virt. eigenvalues -- 0.50779 0.51881 0.52177 0.52628 0.52852 Beta virt. eigenvalues -- 0.53194 0.53707 0.54100 0.54827 0.55118 Beta virt. eigenvalues -- 0.55871 0.56612 0.57125 0.57240 0.57844 Beta virt. eigenvalues -- 0.59205 0.59468 0.59605 0.60417 0.60955 Beta virt. eigenvalues -- 0.61168 0.61721 0.62553 0.63023 0.63420 Beta virt. eigenvalues -- 0.64498 0.64744 0.66016 0.67145 0.67425 Beta virt. eigenvalues -- 0.67596 0.68761 0.69438 0.70252 0.70348 Beta virt. eigenvalues -- 0.71387 0.72392 0.73465 0.73992 0.74285 Beta virt. eigenvalues -- 0.74858 0.75651 0.76290 0.76893 0.77761 Beta virt. eigenvalues -- 0.78230 0.79025 0.79855 0.80083 0.80175 Beta virt. eigenvalues -- 0.81057 0.81483 0.81780 0.82523 0.83269 Beta virt. eigenvalues -- 0.83873 0.84687 0.85392 0.85741 0.86509 Beta virt. eigenvalues -- 0.86897 0.87370 0.88218 0.89106 0.89627 Beta virt. eigenvalues -- 0.89896 0.90223 0.91061 0.91636 0.92193 Beta virt. eigenvalues -- 0.92494 0.93029 0.94007 0.94260 0.94645 Beta virt. eigenvalues -- 0.95321 0.96002 0.96790 0.97178 0.97479 Beta virt. eigenvalues -- 0.97875 0.98812 0.99105 1.00158 1.00311 Beta virt. eigenvalues -- 1.01068 1.02026 1.02594 1.03592 1.04780 Beta virt. eigenvalues -- 1.05125 1.05509 1.05988 1.06395 1.07632 Beta virt. eigenvalues -- 1.07724 1.08415 1.08716 1.09766 1.10448 Beta virt. eigenvalues -- 1.10606 1.11889 1.12316 1.12769 1.13500 Beta virt. eigenvalues -- 1.13822 1.13918 1.14641 1.15734 1.16950 Beta virt. eigenvalues -- 1.16992 1.17330 1.17904 1.18659 1.19061 Beta virt. eigenvalues -- 1.21447 1.21765 1.21936 1.22211 1.22939 Beta virt. eigenvalues -- 1.24808 1.25486 1.25931 1.27402 1.28098 Beta virt. eigenvalues -- 1.28723 1.29120 1.29754 1.29987 1.31133 Beta virt. eigenvalues -- 1.32366 1.32571 1.32806 1.33599 1.35040 Beta virt. eigenvalues -- 1.35638 1.35970 1.36943 1.37369 1.37518 Beta virt. eigenvalues -- 1.38911 1.39643 1.40352 1.41077 1.41745 Beta virt. eigenvalues -- 1.42394 1.43334 1.44115 1.45323 1.45370 Beta virt. eigenvalues -- 1.46856 1.47109 1.48125 1.48434 1.48902 Beta virt. eigenvalues -- 1.50863 1.51368 1.52076 1.52611 1.52975 Beta virt. eigenvalues -- 1.53781 1.54513 1.56189 1.56377 1.57316 Beta virt. eigenvalues -- 1.57952 1.58617 1.59273 1.60008 1.60063 Beta virt. eigenvalues -- 1.60502 1.61033 1.61871 1.62567 1.63092 Beta virt. eigenvalues -- 1.63640 1.64076 1.64467 1.65331 1.65500 Beta virt. eigenvalues -- 1.66025 1.66180 1.66819 1.67931 1.68749 Beta virt. eigenvalues -- 1.70076 1.70637 1.72042 1.72524 1.73313 Beta virt. eigenvalues -- 1.73376 1.73955 1.75070 1.75318 1.76472 Beta virt. eigenvalues -- 1.76944 1.78064 1.78512 1.79278 1.79641 Beta virt. eigenvalues -- 1.81110 1.82078 1.82356 1.82864 1.83906 Beta virt. eigenvalues -- 1.84322 1.85689 1.86442 1.87054 1.87349 Beta virt. eigenvalues -- 1.87823 1.88542 1.89173 1.90683 1.91886 Beta virt. eigenvalues -- 1.92548 1.93858 1.95338 1.95795 1.96133 Beta virt. eigenvalues -- 1.97338 1.98405 1.98626 2.00005 2.01085 Beta virt. eigenvalues -- 2.01641 2.03381 2.03507 2.04793 2.04980 Beta virt. eigenvalues -- 2.05849 2.07458 2.08702 2.09708 2.11118 Beta virt. eigenvalues -- 2.11711 2.12017 2.12632 2.13201 2.14767 Beta virt. eigenvalues -- 2.16430 2.16548 2.17759 2.18642 2.19143 Beta virt. eigenvalues -- 2.20659 2.21176 2.22383 2.24506 2.24890 Beta virt. eigenvalues -- 2.26377 2.26669 2.28390 2.29478 2.29575 Beta virt. eigenvalues -- 2.30621 2.32478 2.33573 2.34291 2.34616 Beta virt. eigenvalues -- 2.36198 2.36543 2.37558 2.38638 2.39650 Beta virt. eigenvalues -- 2.39861 2.42649 2.43413 2.45562 2.48499 Beta virt. eigenvalues -- 2.49354 2.50859 2.52829 2.53422 2.55456 Beta virt. eigenvalues -- 2.55911 2.58979 2.60736 2.61849 2.62641 Beta virt. eigenvalues -- 2.64392 2.65000 2.69831 2.70784 2.71458 Beta virt. eigenvalues -- 2.73106 2.74208 2.74904 2.76144 2.80056 Beta virt. eigenvalues -- 2.81176 2.83449 2.85408 2.86650 2.92445 Beta virt. eigenvalues -- 2.92764 2.95157 2.96799 2.98868 2.99823 Beta virt. eigenvalues -- 3.02272 3.03553 3.05134 3.05768 3.08055 Beta virt. eigenvalues -- 3.09792 3.11411 3.15907 3.19297 3.20518 Beta virt. eigenvalues -- 3.21832 3.23278 3.24607 3.27371 3.28976 Beta virt. eigenvalues -- 3.29843 3.30568 3.33801 3.35051 3.35929 Beta virt. eigenvalues -- 3.37822 3.38809 3.38951 3.40861 3.43610 Beta virt. eigenvalues -- 3.44209 3.45195 3.46205 3.47574 3.48078 Beta virt. eigenvalues -- 3.49448 3.50933 3.51747 3.52688 3.53532 Beta virt. eigenvalues -- 3.54893 3.56015 3.56932 3.57274 3.58024 Beta virt. eigenvalues -- 3.59920 3.60856 3.61249 3.62764 3.63088 Beta virt. eigenvalues -- 3.64549 3.66101 3.67606 3.67885 3.69111 Beta virt. eigenvalues -- 3.70248 3.70500 3.72820 3.73131 3.74755 Beta virt. eigenvalues -- 3.75303 3.76182 3.76437 3.78006 3.78735 Beta virt. eigenvalues -- 3.79633 3.80711 3.82309 3.83382 3.84418 Beta virt. eigenvalues -- 3.85624 3.86778 3.87448 3.89759 3.90018 Beta virt. eigenvalues -- 3.91833 3.92084 3.93805 3.94894 3.95348 Beta virt. eigenvalues -- 3.95805 3.96812 3.97009 4.00324 4.01353 Beta virt. eigenvalues -- 4.02688 4.03480 4.03563 4.04968 4.07358 Beta virt. eigenvalues -- 4.09557 4.09854 4.10278 4.11666 4.13100 Beta virt. eigenvalues -- 4.13668 4.14736 4.15742 4.17887 4.18446 Beta virt. eigenvalues -- 4.20276 4.20846 4.23234 4.24246 4.25158 Beta virt. eigenvalues -- 4.27953 4.29607 4.30434 4.33492 4.34016 Beta virt. eigenvalues -- 4.35108 4.36783 4.39160 4.39605 4.42738 Beta virt. eigenvalues -- 4.42806 4.43765 4.45203 4.46167 4.47267 Beta virt. eigenvalues -- 4.48834 4.49304 4.51085 4.52305 4.52906 Beta virt. eigenvalues -- 4.55706 4.57010 4.59193 4.59907 4.60645 Beta virt. eigenvalues -- 4.61278 4.64294 4.64631 4.65558 4.66536 Beta virt. eigenvalues -- 4.68421 4.69812 4.70773 4.71608 4.73477 Beta virt. eigenvalues -- 4.74702 4.75910 4.76888 4.79426 4.80300 Beta virt. eigenvalues -- 4.81443 4.82758 4.84881 4.85336 4.86425 Beta virt. eigenvalues -- 4.86733 4.89483 4.90324 4.92218 4.92440 Beta virt. eigenvalues -- 4.94409 4.96934 4.98726 4.99039 5.02088 Beta virt. eigenvalues -- 5.03515 5.05075 5.06004 5.08604 5.09074 Beta virt. eigenvalues -- 5.10396 5.12710 5.14563 5.15450 5.15994 Beta virt. eigenvalues -- 5.17238 5.18559 5.19447 5.21213 5.22334 Beta virt. eigenvalues -- 5.23992 5.24423 5.26123 5.28023 5.29017 Beta virt. eigenvalues -- 5.30229 5.33092 5.33474 5.35015 5.36331 Beta virt. eigenvalues -- 5.39160 5.40251 5.41487 5.43250 5.46026 Beta virt. eigenvalues -- 5.47040 5.48626 5.49042 5.51883 5.54724 Beta virt. eigenvalues -- 5.55195 5.58934 5.60855 5.61856 5.62910 Beta virt. eigenvalues -- 5.65703 5.66992 5.69976 5.73366 5.78997 Beta virt. eigenvalues -- 5.81697 5.85002 5.87101 5.89197 5.91246 Beta virt. eigenvalues -- 5.92497 5.92594 5.94952 5.96811 5.97749 Beta virt. eigenvalues -- 6.00963 6.01532 6.04959 6.05936 6.08201 Beta virt. eigenvalues -- 6.10389 6.14022 6.14656 6.26580 6.32800 Beta virt. eigenvalues -- 6.36490 6.38522 6.41825 6.44462 6.48903 Beta virt. eigenvalues -- 6.53503 6.54797 6.56757 6.58049 6.60740 Beta virt. eigenvalues -- 6.62857 6.64976 6.68204 6.69654 6.70608 Beta virt. eigenvalues -- 6.73442 6.74845 6.76620 6.80444 6.84508 Beta virt. eigenvalues -- 6.91474 6.92893 6.95771 7.04123 7.07687 Beta virt. eigenvalues -- 7.10402 7.10690 7.17124 7.22019 7.23546 Beta virt. eigenvalues -- 7.27635 7.29645 7.35146 7.38659 7.45193 Beta virt. eigenvalues -- 7.54456 7.56004 7.64973 7.84592 7.95220 Beta virt. eigenvalues -- 8.04853 8.33033 8.41905 13.84860 16.03144 Beta virt. eigenvalues -- 16.64105 17.40678 17.87468 17.97904 18.16189 Beta virt. eigenvalues -- 18.82355 19.74055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.489195 0.546187 -0.014736 -0.015417 -0.164922 0.027971 2 C 0.546187 6.884913 0.380042 0.376646 -0.719893 -0.050209 3 H -0.014736 0.380042 0.461776 -0.041526 -0.052514 -0.090927 4 H -0.015417 0.376646 -0.041526 0.404975 -0.009865 0.019712 5 C -0.164922 -0.719893 -0.052514 -0.009865 7.124517 -0.728216 6 C 0.027971 -0.050209 -0.090927 0.019712 -0.728216 6.824991 7 H 0.011159 0.032198 0.005913 -0.012408 -0.129426 0.251312 8 H 0.004328 0.057476 -0.008981 0.014121 -0.097402 0.377002 9 C 0.004798 -0.034644 -0.005134 -0.010970 0.083636 -0.097457 10 H 0.002640 -0.016095 -0.018296 0.005576 0.058006 -0.074078 11 C -0.002574 -0.021258 -0.003186 0.000760 0.008636 0.072470 12 H -0.000102 0.003040 0.000523 0.000055 -0.001409 -0.009371 13 H -0.000166 -0.002303 -0.000373 -0.000239 -0.001709 0.009291 14 H -0.000351 -0.004917 -0.000307 -0.000119 0.019657 -0.009247 15 C -0.043944 -0.166118 0.033827 -0.041257 -0.724448 0.042453 16 H -0.017264 -0.024883 -0.004901 0.004061 -0.063099 0.000903 17 H -0.006307 -0.021029 0.004024 -0.007660 -0.014939 -0.030286 18 H 0.000085 0.003712 0.003467 -0.003848 -0.137012 -0.011470 19 O 0.024279 0.058522 0.038636 -0.007179 -0.339837 0.078830 20 O -0.003052 0.016119 -0.005970 0.000479 -0.094088 -0.037083 21 O 0.002150 0.013531 0.019193 -0.001362 -0.067515 0.010923 22 H -0.000758 -0.004729 0.000809 0.000249 0.008224 0.009348 7 8 9 10 11 12 1 H 0.011159 0.004328 0.004798 0.002640 -0.002574 -0.000102 2 C 0.032198 0.057476 -0.034644 -0.016095 -0.021258 0.003040 3 H 0.005913 -0.008981 -0.005134 -0.018296 -0.003186 0.000523 4 H -0.012408 0.014121 -0.010970 0.005576 0.000760 0.000055 5 C -0.129426 -0.097402 0.083636 0.058006 0.008636 -0.001409 6 C 0.251312 0.377002 -0.097457 -0.074078 0.072470 -0.009371 7 H 0.690899 -0.065664 -0.069028 -0.024383 -0.004726 -0.012623 8 H -0.065664 0.681838 -0.016758 0.042051 -0.086889 -0.009246 9 C -0.069028 -0.016758 5.858752 0.444142 -0.417459 0.005594 10 H -0.024383 0.042051 0.444142 0.546401 -0.204502 -0.007436 11 C -0.004726 -0.086889 -0.417459 -0.204502 6.668839 0.412234 12 H -0.012623 -0.009246 0.005594 -0.007436 0.412234 0.374371 13 H 0.002176 -0.002576 -0.065094 -0.027060 0.454996 -0.024482 14 H 0.003156 -0.019390 -0.070255 -0.008546 0.426501 0.002166 15 C -0.045288 -0.161379 -0.013658 -0.011469 -0.005034 0.002694 16 H -0.006740 -0.006232 0.000015 -0.000724 0.000986 0.000143 17 H -0.006799 -0.009546 0.006636 -0.000506 -0.000725 0.000402 18 H -0.005873 -0.025074 0.000670 -0.000467 -0.000501 0.000409 19 O -0.002804 -0.012336 0.027234 -0.002333 0.002468 -0.000805 20 O 0.016292 -0.036427 0.010912 -0.003129 0.000777 0.000875 21 O -0.007656 -0.004297 -0.362893 -0.004554 0.053481 0.001861 22 H -0.000345 0.002483 0.034105 -0.022323 0.029884 -0.001572 13 14 15 16 17 18 1 H -0.000166 -0.000351 -0.043944 -0.017264 -0.006307 0.000085 2 C -0.002303 -0.004917 -0.166118 -0.024883 -0.021029 0.003712 3 H -0.000373 -0.000307 0.033827 -0.004901 0.004024 0.003467 4 H -0.000239 -0.000119 -0.041257 0.004061 -0.007660 -0.003848 5 C -0.001709 0.019657 -0.724448 -0.063099 -0.014939 -0.137012 6 C 0.009291 -0.009247 0.042453 0.000903 -0.030286 -0.011470 7 H 0.002176 0.003156 -0.045288 -0.006740 -0.006799 -0.005873 8 H -0.002576 -0.019390 -0.161379 -0.006232 -0.009546 -0.025074 9 C -0.065094 -0.070255 -0.013658 0.000015 0.006636 0.000670 10 H -0.027060 -0.008546 -0.011469 -0.000724 -0.000506 -0.000467 11 C 0.454996 0.426501 -0.005034 0.000986 -0.000725 -0.000501 12 H -0.024482 0.002166 0.002694 0.000143 0.000402 0.000409 13 H 0.401896 0.002061 0.000346 0.000044 0.000059 -0.000182 14 H 0.002061 0.375342 -0.001486 0.000045 -0.000247 -0.000357 15 C 0.000346 -0.001486 7.169418 0.448134 0.462974 0.499812 16 H 0.000044 0.000045 0.448134 0.412122 0.005189 -0.007738 17 H 0.000059 -0.000247 0.462974 0.005189 0.369998 0.003261 18 H -0.000182 -0.000357 0.499812 -0.007738 0.003261 0.383402 19 O 0.000874 0.001296 0.064185 -0.021232 -0.008477 0.025144 20 O -0.000429 -0.000830 0.025341 0.006010 -0.003172 0.015406 21 O -0.003440 0.014561 0.020826 0.000775 0.001311 0.002443 22 H 0.009674 0.002767 -0.004094 0.000009 0.000016 -0.000257 19 20 21 22 1 H 0.024279 -0.003052 0.002150 -0.000758 2 C 0.058522 0.016119 0.013531 -0.004729 3 H 0.038636 -0.005970 0.019193 0.000809 4 H -0.007179 0.000479 -0.001362 0.000249 5 C -0.339837 -0.094088 -0.067515 0.008224 6 C 0.078830 -0.037083 0.010923 0.009348 7 H -0.002804 0.016292 -0.007656 -0.000345 8 H -0.012336 -0.036427 -0.004297 0.002483 9 C 0.027234 0.010912 -0.362893 0.034105 10 H -0.002333 -0.003129 -0.004554 -0.022323 11 C 0.002468 0.000777 0.053481 0.029884 12 H -0.000805 0.000875 0.001861 -0.001572 13 H 0.000874 -0.000429 -0.003440 0.009674 14 H 0.001296 -0.000830 0.014561 0.002767 15 C 0.064185 0.025341 0.020826 -0.004094 16 H -0.021232 0.006010 0.000775 0.000009 17 H -0.008477 -0.003172 0.001311 0.000016 18 H 0.025144 0.015406 0.002443 -0.000257 19 O 8.750134 -0.352275 -0.023504 0.000647 20 O -0.352275 8.877708 0.008627 0.003827 21 O -0.023504 0.008627 8.882809 0.152883 22 H 0.000647 0.003827 0.152883 0.656187 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000450 0.000333 -0.001543 0.001508 -0.006923 0.001439 2 C 0.000333 0.017121 -0.001573 0.000002 -0.012039 -0.006025 3 H -0.001543 -0.001573 -0.002410 0.002948 0.001791 0.000526 4 H 0.001508 0.000002 0.002948 -0.003148 -0.000283 -0.001853 5 C -0.006923 -0.012039 0.001791 -0.000283 -0.054298 0.038544 6 C 0.001439 -0.006025 0.000526 -0.001853 0.038544 -0.001904 7 H 0.000960 0.001380 -0.001607 0.000864 -0.024592 0.003703 8 H -0.000445 -0.002232 0.000795 -0.000593 0.020149 -0.013643 9 C -0.001601 -0.006250 0.002288 0.000699 0.008259 -0.008816 10 H -0.000259 0.000314 0.000092 -0.000132 0.000782 0.001190 11 C 0.000109 0.000297 -0.000257 0.000164 0.001997 -0.000907 12 H 0.000011 0.000233 -0.000021 0.000044 -0.000396 0.000477 13 H 0.000009 -0.000226 -0.000007 -0.000048 0.000908 -0.001067 14 H 0.000018 0.000189 -0.000055 0.000033 -0.001205 0.000987 15 C 0.002959 0.003426 -0.000499 -0.000999 0.004474 0.007549 16 H 0.001109 0.002960 -0.000065 -0.000046 -0.015328 0.001776 17 H -0.001372 -0.004783 0.000255 -0.000224 0.012875 -0.003058 18 H 0.000628 0.003236 -0.000066 0.000207 -0.008108 0.003481 19 O 0.003484 0.007815 0.000189 0.001025 0.000954 -0.008983 20 O -0.000185 0.000238 -0.000165 0.000009 0.042037 -0.011953 21 O 0.000591 0.003063 -0.000881 -0.000133 -0.011109 0.006453 22 H -0.000115 -0.000485 0.000064 0.000024 0.005880 -0.003238 7 8 9 10 11 12 1 H 0.000960 -0.000445 -0.001601 -0.000259 0.000109 0.000011 2 C 0.001380 -0.002232 -0.006250 0.000314 0.000297 0.000233 3 H -0.001607 0.000795 0.002288 0.000092 -0.000257 -0.000021 4 H 0.000864 -0.000593 0.000699 -0.000132 0.000164 0.000044 5 C -0.024592 0.020149 0.008259 0.000782 0.001997 -0.000396 6 C 0.003703 -0.013643 -0.008816 0.001190 -0.000907 0.000477 7 H 0.047535 -0.017115 -0.020195 -0.002726 -0.000043 -0.001215 8 H -0.017115 0.003359 0.008407 0.000458 -0.000149 0.000768 9 C -0.020195 0.008407 0.022276 -0.003650 0.000318 0.000831 10 H -0.002726 0.000458 -0.003650 0.002122 0.000271 0.000461 11 C -0.000043 -0.000149 0.000318 0.000271 -0.000305 -0.000873 12 H -0.001215 0.000768 0.000831 0.000461 -0.000873 0.000249 13 H -0.000133 -0.000058 -0.000170 -0.000570 0.000884 -0.000186 14 H -0.000626 0.000810 -0.000593 0.000234 -0.000112 -0.000176 15 C 0.010980 -0.001354 0.002402 -0.000101 0.000009 -0.000129 16 H 0.001837 -0.001058 -0.000607 -0.000110 0.000093 0.000005 17 H -0.005860 0.002105 0.000898 0.000130 -0.000209 -0.000027 18 H 0.004593 -0.002882 -0.000707 -0.000111 0.000242 0.000018 19 O -0.004467 0.004191 0.006855 -0.000559 -0.001481 -0.000069 20 O 0.002678 -0.004435 -0.007192 0.000000 0.000681 0.000030 21 O 0.003922 -0.002176 -0.006062 0.002052 0.000573 -0.000221 22 H -0.000640 -0.000280 0.001014 -0.000315 -0.000999 0.000083 13 14 15 16 17 18 1 H 0.000009 0.000018 0.002959 0.001109 -0.001372 0.000628 2 C -0.000226 0.000189 0.003426 0.002960 -0.004783 0.003236 3 H -0.000007 -0.000055 -0.000499 -0.000065 0.000255 -0.000066 4 H -0.000048 0.000033 -0.000999 -0.000046 -0.000224 0.000207 5 C 0.000908 -0.001205 0.004474 -0.015328 0.012875 -0.008108 6 C -0.001067 0.000987 0.007549 0.001776 -0.003058 0.003481 7 H -0.000133 -0.000626 0.010980 0.001837 -0.005860 0.004593 8 H -0.000058 0.000810 -0.001354 -0.001058 0.002105 -0.002882 9 C -0.000170 -0.000593 0.002402 -0.000607 0.000898 -0.000707 10 H -0.000570 0.000234 -0.000101 -0.000110 0.000130 -0.000111 11 C 0.000884 -0.000112 0.000009 0.000093 -0.000209 0.000242 12 H -0.000186 -0.000176 -0.000129 0.000005 -0.000027 0.000018 13 H 0.000754 0.000262 0.000004 0.000007 -0.000008 -0.000006 14 H 0.000262 0.000199 -0.000039 0.000004 -0.000033 0.000028 15 C 0.000004 -0.000039 -0.003524 0.004001 0.003144 -0.004331 16 H 0.000007 0.000004 0.004001 0.005762 -0.005143 0.002551 17 H -0.000008 -0.000033 0.003144 -0.005143 0.003119 -0.001603 18 H -0.000006 0.000028 -0.004331 0.002551 -0.001603 0.001567 19 O 0.000108 0.000091 -0.020190 0.006991 -0.002922 0.003255 20 O -0.000142 -0.000020 -0.008254 -0.003938 0.002853 -0.006486 21 O -0.000028 0.000032 0.000033 0.000192 -0.000147 0.000213 22 H 0.000055 0.000100 0.000393 -0.000024 0.000032 -0.000010 19 20 21 22 1 H 0.003484 -0.000185 0.000591 -0.000115 2 C 0.007815 0.000238 0.003063 -0.000485 3 H 0.000189 -0.000165 -0.000881 0.000064 4 H 0.001025 0.000009 -0.000133 0.000024 5 C 0.000954 0.042037 -0.011109 0.005880 6 C -0.008983 -0.011953 0.006453 -0.003238 7 H -0.004467 0.002678 0.003922 -0.000640 8 H 0.004191 -0.004435 -0.002176 -0.000280 9 C 0.006855 -0.007192 -0.006062 0.001014 10 H -0.000559 0.000000 0.002052 -0.000315 11 C -0.001481 0.000681 0.000573 -0.000999 12 H -0.000069 0.000030 -0.000221 0.000083 13 H 0.000108 -0.000142 -0.000028 0.000055 14 H 0.000091 -0.000020 0.000032 0.000100 15 C -0.020190 -0.008254 0.000033 0.000393 16 H 0.006991 -0.003938 0.000192 -0.000024 17 H -0.002922 0.002853 -0.000147 0.000032 18 H 0.003255 -0.006486 0.000213 -0.000010 19 O 0.510267 -0.190080 -0.007752 -0.000562 20 O -0.190080 0.862967 0.008701 -0.002876 21 O -0.007752 0.008701 0.004493 0.001520 22 H -0.000562 -0.002876 0.001520 -0.001811 Mulliken charges and spin densities: 1 2 1 H 0.156802 0.001166 2 C -1.306308 0.006993 3 H 0.298641 -0.000202 4 H 0.325218 0.000068 5 C 2.043620 0.004371 6 C -0.586863 0.004677 7 H 0.380656 -0.000764 8 H 0.382897 -0.005379 9 C 0.686857 -0.001595 10 H 0.327086 -0.000427 11 C -1.385179 0.000302 12 H 0.262679 -0.000103 13 H 0.246638 0.000340 14 H 0.268500 0.000129 15 C -1.551835 -0.000044 16 H 0.274375 0.000969 17 H 0.255822 0.000021 18 H 0.254968 -0.004290 19 O -0.301468 0.308161 20 O -0.445920 0.684470 21 O -0.710153 0.003329 22 H 0.122967 -0.002192 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.525647 0.008025 5 C 2.043620 0.004371 6 C 0.176690 -0.001466 9 C 1.013943 -0.002022 11 C -0.607362 0.000668 15 C -0.766669 -0.003344 19 O -0.301468 0.308161 20 O -0.445920 0.684470 21 O -0.587187 0.001137 Electronic spatial extent (au): = 1336.3306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1692 Y= -2.8967 Z= -1.4449 Tot= 3.2415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2660 YY= -56.7224 ZZ= -58.0936 XY= 3.0989 XZ= -2.5639 YZ= -0.9869 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7614 YY= 0.3049 ZZ= -1.0663 XY= 3.0989 XZ= -2.5639 YZ= -0.9869 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1233 YYY= 6.8442 ZZZ= 1.2032 XYY= 7.6236 XXY= -2.9322 XXZ= -2.1732 XZZ= -5.7236 YZZ= 0.8835 YYZ= 1.6056 XYZ= -2.4613 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.9312 YYYY= -381.6541 ZZZZ= -321.6444 XXXY= -9.5275 XXXZ= -0.2326 YYYX= 11.1192 YYYZ= 9.2369 ZZZX= 1.0850 ZZZY= -3.3825 XXYY= -243.5685 XXZZ= -233.3949 YYZZ= -115.8239 XXYZ= -6.2196 YYXZ= 0.0449 ZZXY= -5.8797 N-N= 5.128736105446D+02 E-N=-2.105878731479D+03 KE= 4.593285702515D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.38264 -0.13654 -0.12764 2 C(13) -0.00099 -1.10914 -0.39577 -0.36997 3 H(1) -0.00012 -0.53176 -0.18974 -0.17737 4 H(1) -0.00047 -2.11193 -0.75359 -0.70446 5 C(13) -0.00979 -11.00262 -3.92601 -3.67008 6 C(13) 0.00168 1.89074 0.67466 0.63068 7 H(1) -0.00045 -2.00406 -0.71510 -0.66848 8 H(1) -0.00022 -0.99528 -0.35514 -0.33199 9 C(13) -0.00045 -0.50713 -0.18096 -0.16916 10 H(1) 0.00023 1.04931 0.37442 0.35001 11 C(13) 0.00119 1.33742 0.47722 0.44611 12 H(1) -0.00003 -0.11510 -0.04107 -0.03839 13 H(1) 0.00003 0.11660 0.04161 0.03889 14 H(1) -0.00002 -0.08010 -0.02858 -0.02672 15 C(13) 0.00420 4.72471 1.68590 1.57599 16 H(1) -0.00026 -1.16547 -0.41587 -0.38876 17 H(1) -0.00035 -1.54794 -0.55234 -0.51634 18 H(1) -0.00013 -0.56356 -0.20109 -0.18798 19 O(17) 0.04192 -25.41368 -9.06823 -8.47709 20 O(17) 0.04016 -24.34383 -8.68648 -8.12023 21 O(17) 0.00050 -0.30036 -0.10717 -0.10019 22 H(1) -0.00001 -0.06561 -0.02341 -0.02189 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003744 0.004700 -0.000956 2 Atom -0.004140 0.007766 -0.003626 3 Atom -0.003341 0.002803 0.000538 4 Atom -0.002149 0.004214 -0.002065 5 Atom -0.006602 0.013609 -0.007007 6 Atom 0.005801 -0.003552 -0.002248 7 Atom -0.001508 0.003345 -0.001836 8 Atom 0.001067 0.000292 -0.001359 9 Atom 0.003911 -0.000418 -0.003494 10 Atom 0.001188 0.000624 -0.001813 11 Atom 0.003025 -0.001428 -0.001598 12 Atom 0.001025 -0.000186 -0.000839 13 Atom 0.001702 -0.000730 -0.000972 14 Atom 0.002663 -0.001391 -0.001272 15 Atom -0.006871 -0.000624 0.007495 16 Atom 0.002048 0.003090 -0.005137 17 Atom -0.003336 0.005331 -0.001995 18 Atom -0.006657 0.004486 0.002171 19 Atom 1.570623 -0.769999 -0.800624 20 Atom 2.657793 -1.354499 -1.303294 21 Atom 0.009922 -0.007683 -0.002239 22 Atom 0.012220 -0.006683 -0.005537 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002463 -0.001393 -0.005674 2 Atom -0.001007 0.000648 -0.005120 3 Atom -0.003102 0.002645 -0.006503 4 Atom -0.000915 0.000306 -0.001846 5 Atom -0.004154 -0.000256 0.003120 6 Atom -0.003946 -0.016310 0.000923 7 Atom -0.003126 -0.001912 0.003141 8 Atom -0.009809 -0.008723 0.006433 9 Atom -0.004095 0.000085 -0.000319 10 Atom -0.003082 0.000920 -0.000871 11 Atom -0.001375 -0.001464 0.000096 12 Atom -0.001418 -0.000724 0.000496 13 Atom -0.000895 0.000023 -0.000013 14 Atom -0.001037 -0.001394 0.000194 15 Atom 0.007171 0.014991 0.010014 16 Atom 0.007809 0.002027 0.002414 17 Atom 0.001070 0.000928 0.002950 18 Atom 0.004679 0.003783 0.008490 19 Atom 0.388239 0.478187 0.113030 20 Atom 0.657105 0.795542 0.152953 21 Atom 0.006023 -0.006633 -0.004348 22 Atom -0.000009 0.005288 -0.000972 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -2.423 -0.864 -0.808 -0.5467 0.5391 0.6407 1 H(1) Bbb -0.0043 -2.298 -0.820 -0.766 0.8081 0.1394 0.5722 Bcc 0.0088 4.720 1.684 1.574 0.2192 0.8306 -0.5119 Baa -0.0056 -0.756 -0.270 -0.252 -0.1720 0.3404 0.9244 2 C(13) Bbb -0.0042 -0.563 -0.201 -0.188 0.9815 0.1389 0.1315 Bcc 0.0098 1.319 0.471 0.440 -0.0836 0.9300 -0.3580 Baa -0.0049 -2.632 -0.939 -0.878 -0.0834 0.6214 0.7790 3 H(1) Bbb -0.0046 -2.469 -0.881 -0.823 0.9499 0.2859 -0.1265 Bcc 0.0096 5.101 1.820 1.701 -0.3013 0.7294 -0.6141 Baa -0.0026 -1.375 -0.491 -0.459 -0.1792 0.2355 0.9552 4 H(1) Bbb -0.0023 -1.212 -0.432 -0.404 0.9743 0.1771 0.1392 Bcc 0.0048 2.587 0.923 0.863 -0.1364 0.9556 -0.2612 Baa -0.0078 -1.045 -0.373 -0.349 -0.6610 -0.2324 0.7135 5 C(13) Bbb -0.0071 -0.951 -0.339 -0.317 0.7261 0.0423 0.6863 Bcc 0.0149 1.996 0.712 0.666 -0.1896 0.9717 0.1408 Baa -0.0153 -2.050 -0.732 -0.684 0.6224 0.1490 0.7684 6 C(13) Bbb -0.0039 -0.522 -0.186 -0.174 0.0334 0.9758 -0.2163 Bcc 0.0192 2.573 0.918 0.858 0.7820 -0.1603 -0.6023 Baa -0.0036 -1.928 -0.688 -0.643 0.5788 -0.1050 0.8087 7 H(1) Bbb -0.0029 -1.534 -0.547 -0.512 0.7018 0.5691 -0.4285 Bcc 0.0065 3.462 1.235 1.155 -0.4152 0.8156 0.4031 Baa -0.0098 -5.252 -1.874 -1.752 0.7690 0.4674 0.4362 8 H(1) Bbb -0.0070 -3.744 -1.336 -1.249 -0.0132 -0.6705 0.7418 Bcc 0.0169 8.996 3.210 3.001 0.6392 -0.5762 -0.5094 Baa -0.0036 -0.480 -0.171 -0.160 0.1433 0.2816 0.9488 9 C(13) Bbb -0.0028 -0.377 -0.134 -0.126 0.4967 0.8087 -0.3151 Bcc 0.0064 0.857 0.306 0.286 0.8560 -0.5164 0.0240 Baa -0.0022 -1.170 -0.418 -0.390 0.6331 0.7508 0.1885 10 H(1) Bbb -0.0021 -1.106 -0.394 -0.369 -0.2777 -0.0071 0.9606 Bcc 0.0043 2.276 0.812 0.759 0.7226 -0.6605 0.2040 Baa -0.0022 -0.296 -0.106 -0.099 0.3549 0.5312 0.7693 11 C(13) Bbb -0.0016 -0.214 -0.076 -0.071 0.0556 0.8094 -0.5846 Bcc 0.0038 0.510 0.182 0.170 0.9332 -0.2503 -0.2577 Baa -0.0011 -0.602 -0.215 -0.201 0.4303 0.8322 -0.3498 12 H(1) Bbb -0.0011 -0.579 -0.207 -0.193 0.4155 0.1614 0.8951 Bcc 0.0022 1.181 0.422 0.394 0.8014 -0.5305 -0.2764 Baa -0.0010 -0.547 -0.195 -0.182 0.3096 0.9457 0.0993 13 H(1) Bbb -0.0010 -0.518 -0.185 -0.173 -0.0391 -0.0917 0.9950 Bcc 0.0020 1.065 0.380 0.355 0.9501 -0.3119 0.0086 Baa -0.0018 -0.963 -0.343 -0.321 0.3624 0.5600 0.7450 14 H(1) Bbb -0.0015 -0.819 -0.292 -0.273 -0.0018 0.7998 -0.6003 Bcc 0.0033 1.781 0.636 0.594 0.9320 -0.2163 -0.2908 Baa -0.0164 -2.195 -0.783 -0.732 0.8570 -0.0653 -0.5112 15 C(13) Bbb -0.0069 -0.927 -0.331 -0.309 -0.1852 0.8867 -0.4237 Bcc 0.0233 3.122 1.114 1.041 0.4809 0.4578 0.7478 Baa -0.0058 -3.095 -1.104 -1.032 0.0882 -0.3324 0.9390 16 H(1) Bbb -0.0052 -2.778 -0.991 -0.927 0.7379 -0.6114 -0.2857 Bcc 0.0110 5.874 2.096 1.959 0.6691 0.7181 0.1914 Baa -0.0038 -2.049 -0.731 -0.684 0.8354 0.0776 -0.5442 17 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 0.5334 -0.3531 0.7686 Bcc 0.0065 3.493 1.247 1.165 0.1325 0.9324 0.3364 Baa -0.0085 -4.509 -1.609 -1.504 0.9568 -0.2575 -0.1350 18 H(1) Bbb -0.0052 -2.788 -0.995 -0.930 -0.0639 -0.6392 0.7664 Bcc 0.0137 7.297 2.604 2.434 0.2836 0.7247 0.6280 Baa -0.9110 65.917 23.521 21.988 -0.1061 -0.4276 0.8977 19 O(17) Bbb -0.8174 59.144 21.104 19.728 -0.2242 0.8898 0.3974 Bcc 1.7283 -125.061 -44.625 -41.716 0.9687 0.1592 0.1903 Baa -1.4842 107.395 38.321 35.823 0.0175 0.7243 -0.6893 20 O(17) Bbb -1.4338 103.748 37.020 34.607 -0.2439 0.6716 0.6996 Bcc 2.9180 -211.143 -75.341 -70.430 0.9696 0.1559 0.1884 Baa -0.0104 0.753 0.269 0.251 -0.1532 0.9186 0.3643 21 O(17) Bbb -0.0047 0.344 0.123 0.115 0.4827 -0.2521 0.8387 Bcc 0.0152 -1.097 -0.391 -0.366 0.8623 0.3044 -0.4047 Baa -0.0078 -4.155 -1.483 -1.386 -0.1945 0.6474 0.7369 22 H(1) Bbb -0.0059 -3.144 -1.122 -1.049 0.1818 0.7620 -0.6215 Bcc 0.0137 7.299 2.604 2.435 0.9639 -0.0131 0.2659 --------------------------------------------------------------------------------- 1\1\GINC-NODE133\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.019417 9871,-1.2537740992,1.6850066113\C,-1.0206451752,-1.2538657049,1.250377 9063\H,-0.3168135584,-0.8780740673,1.9901490145\H,-0.7558632059,-2.281 1611216,1.0003677016\C,-0.9891401235,-0.4020852791,-0.0040362671\C,0.3 596597602,-0.4013116416,-0.7222014874\H,0.4128092432,-1.3161567986,-1. 3163117571\H,0.3520164155,0.4266809244,-1.4359281789\C,1.6174575712,-0 .3261639689,0.1402972827\H,1.6780821927,-1.2226374721,0.761010102\C,2. 863633111,-0.2575824993,-0.7311306249\H,2.9358844534,-1.1285014995,-1. 3841729107\H,3.7539077224,-0.216019078,-0.1060289135\H,2.841646036,0.6 361574446,-1.3584783192\C,-2.1096222821,-0.7609224969,-0.9671257934\H, -3.0787768706,-0.6471205224,-0.4826280971\H,-2.0014611049,-1.797568283 2,-1.2849134483\H,-2.0795282423,-0.1202491831,-1.8468870505\O,-1.27776 34614,0.9599058777,0.5128831464\O,-1.2486706136,1.8786794653,-0.400846 4851\O,1.5842377933,0.742052981,1.0704868114\H,1.327465326,1.547940022 5,0.6186167569\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0504666\S2= 0.754782\S2-1=0.\S2A=0.750015\RMSD=4.368e-09\RMSF=1.694e-05\Dipole=0.0 643552,-1.1259609,-0.5953475\Quadrupole=0.5757585,0.2515688,-0.8273274 ,2.3479757,-1.852294,-0.7048232\PG=C01 [X(C6H13O3)]\\@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 6 days 7 hours 52 minutes 48.8 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 22:23:45 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-r01.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.0194179871,-1.2537740992,1.6850066113 C,0,-1.0206451752,-1.2538657049,1.2503779063 H,0,-0.3168135584,-0.8780740673,1.9901490145 H,0,-0.7558632059,-2.2811611216,1.0003677016 C,0,-0.9891401235,-0.4020852791,-0.0040362671 C,0,0.3596597602,-0.4013116416,-0.7222014874 H,0,0.4128092432,-1.3161567986,-1.3163117571 H,0,0.3520164155,0.4266809244,-1.4359281789 C,0,1.6174575712,-0.3261639689,0.1402972827 H,0,1.6780821927,-1.2226374721,0.761010102 C,0,2.863633111,-0.2575824993,-0.7311306249 H,0,2.9358844534,-1.1285014995,-1.3841729107 H,0,3.7539077224,-0.216019078,-0.1060289135 H,0,2.841646036,0.6361574446,-1.3584783192 C,0,-2.1096222821,-0.7609224969,-0.9671257934 H,0,-3.0787768706,-0.6471205224,-0.4826280971 H,0,-2.0014611049,-1.7975682832,-1.2849134483 H,0,-2.0795282423,-0.1202491831,-1.8468870505 O,0,-1.2777634614,0.9599058777,0.5128831464 O,0,-1.2486706136,1.8786794653,-0.4008464851 O,0,1.5842377933,0.742052981,1.0704868114 H,0,1.327465326,1.5479400225,0.6186167569 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5166 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5281 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5205 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4851 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0932 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.527 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0921 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5222 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4168 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.091 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0922 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0895 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0887 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2961 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9589 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7731 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3224 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4285 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.9257 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7902 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.5475 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 114.0385 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.0897 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.8939 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.665 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.5522 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.0794 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.3495 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5211 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.4932 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.2388 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.9636 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.7105 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.049 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.6842 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 112.869 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.4772 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 104.3031 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.1663 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 111.1579 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.0298 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.4401 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.6656 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.1055 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.3643 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.4392 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.6401 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.6459 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5041 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.8124 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.7492 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.6009 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 109.3003 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -177.0676 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -50.3372 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 64.3755 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 62.3517 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -170.9179 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -56.2052 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -57.8438 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 68.8866 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) -176.4007 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 80.6929 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -165.3625 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -41.0989 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -46.775 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 67.1696 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -168.5667 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -164.618 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -50.6733 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 73.5903 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 58.0888 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -61.4238 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 178.6312 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -173.3811 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 67.1063 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -52.8387 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -54.0362 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -173.5488 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 66.5061 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 177.4425 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 55.7906 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -64.2685 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 63.8751 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -176.8664 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -51.5477 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -57.5993 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 61.6592 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -173.0221 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -172.9667 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -53.7082 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 71.6105 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -58.9248 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -179.347 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 61.0662 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 60.678 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -59.7441 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -179.331 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 174.8016 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 54.3795 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -65.2074 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -48.711 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -166.9457 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 76.3463 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.019418 -1.253774 1.685007 2 6 0 -1.020645 -1.253866 1.250378 3 1 0 -0.316814 -0.878074 1.990149 4 1 0 -0.755863 -2.281161 1.000368 5 6 0 -0.989140 -0.402085 -0.004036 6 6 0 0.359660 -0.401312 -0.722201 7 1 0 0.412809 -1.316157 -1.316312 8 1 0 0.352016 0.426681 -1.435928 9 6 0 1.617458 -0.326164 0.140297 10 1 0 1.678082 -1.222637 0.761010 11 6 0 2.863633 -0.257582 -0.731131 12 1 0 2.935884 -1.128501 -1.384173 13 1 0 3.753908 -0.216019 -0.106029 14 1 0 2.841646 0.636157 -1.358478 15 6 0 -2.109622 -0.760922 -0.967126 16 1 0 -3.078777 -0.647121 -0.482628 17 1 0 -2.001461 -1.797568 -1.284913 18 1 0 -2.079528 -0.120249 -1.846887 19 8 0 -1.277763 0.959906 0.512883 20 8 0 -1.248671 1.878679 -0.400846 21 8 0 1.584238 0.742053 1.070487 22 1 0 1.327465 1.547940 0.618617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089243 0.000000 3 H 1.770063 1.088053 0.000000 4 H 1.766586 1.089931 1.772311 0.000000 5 C 2.153999 1.516601 2.157629 2.143402 0.000000 6 C 3.490180 2.554048 2.835800 2.783068 1.528078 7 H 3.863617 2.940505 3.414227 2.768399 2.126748 8 H 4.264723 3.453213 3.726624 3.807275 2.129758 9 C 4.058750 3.008737 2.732757 3.192865 2.611694 10 H 3.811331 2.742916 2.368357 2.664931 2.893558 11 C 5.538439 4.472871 4.231503 4.493741 3.923443 12 H 5.830144 4.755071 4.693486 4.543529 4.223538 13 H 6.133191 5.070830 4.626343 5.082023 4.747792 14 H 6.038591 5.029474 4.845830 5.197786 4.193731 15 C 2.699045 2.519164 3.460255 2.831046 1.520456 16 H 2.487752 2.758144 3.714352 3.203950 2.157701 17 H 3.019348 2.772240 3.795990 2.647241 2.147746 18 H 3.709820 3.464011 4.290024 3.811626 2.159740 19 O 2.612337 2.347508 2.546352 3.318816 1.485102 20 O 3.841497 3.548433 3.766286 4.417073 2.329528 21 O 4.165008 3.286559 2.661689 3.823717 3.014287 22 H 4.493152 3.709833 3.235784 4.375844 3.091433 6 7 8 9 10 6 C 0.000000 7 H 1.092123 0.000000 8 H 1.093177 1.747995 0.000000 9 C 1.526960 2.133770 2.156989 0.000000 10 H 2.147727 2.434117 3.050449 1.092073 0.000000 11 C 2.508111 2.733049 2.696882 1.522184 2.136199 12 H 2.757525 2.530954 3.016230 2.169333 2.488521 13 H 3.454696 3.719950 3.708714 2.153422 2.464567 14 H 2.764317 3.116498 2.499627 2.161256 3.049792 15 C 2.507322 2.606315 2.773057 3.912355 4.188835 16 H 3.455527 3.651549 3.719163 4.748228 4.950309 17 H 2.800191 2.462000 3.241751 4.158465 4.249163 18 H 2.700658 2.814863 2.525951 4.202262 4.704894 19 O 2.461606 3.374085 2.595838 3.189843 3.682674 20 O 2.808622 3.715585 2.396225 3.656345 4.419724 21 O 2.453692 3.362332 2.810684 1.416843 1.991128 22 H 2.556174 3.575415 2.535720 1.955799 2.796303 11 12 13 14 15 11 C 0.000000 12 H 1.090956 0.000000 13 H 1.088609 1.770717 0.000000 14 H 1.092163 1.767360 1.768348 0.000000 15 C 5.004230 5.076040 5.951419 5.159462 0.000000 16 H 5.960346 6.100874 6.856621 6.120892 1.089472 17 H 5.132969 4.983461 6.084023 5.420712 1.089643 18 H 5.069380 5.136637 6.088410 5.002864 1.088737 19 O 4.492328 5.071005 5.204187 4.536115 2.417368 20 O 4.645831 5.246005 5.431433 4.380823 2.833621 21 O 2.425273 3.369166 2.647557 2.737181 4.478326 22 H 2.727919 3.709652 3.086144 2.651980 4.433847 16 17 18 19 20 16 H 0.000000 17 H 1.768559 0.000000 18 H 1.771241 1.770680 0.000000 19 O 2.610982 3.370382 2.716262 0.000000 20 O 3.120199 3.855265 2.603281 1.296107 0.000000 21 O 5.107414 4.985461 4.762123 2.923941 3.388526 22 H 5.044403 5.088969 4.524287 2.672860 2.790192 21 22 21 O 0.000000 22 H 0.958943 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 1 0 -2.014577 -1.217250 1.713226 2 6 0 -1.015844 -1.225665 1.278586 3 1 0 -0.312699 -0.831021 2.009135 4 1 0 -0.749034 -2.258075 1.052990 5 6 0 -0.986151 -0.403834 0.004306 6 6 0 0.362581 -0.417415 -0.713858 7 1 0 0.417504 -1.345994 -1.286097 8 1 0 0.353222 0.393389 -1.447033 9 6 0 1.620303 -0.319312 0.146443 10 1 0 1.682772 -1.200680 0.788248 11 6 0 2.866262 -0.268947 -0.726536 12 1 0 2.940194 -1.154973 -1.358735 13 1 0 3.756507 -0.210785 -0.102718 14 1 0 2.842435 0.609607 -1.374914 15 6 0 -2.105999 -0.787659 -0.949844 16 1 0 -3.075336 -0.664323 -0.468052 17 1 0 -1.995797 -1.831337 -1.242955 18 1 0 -2.077262 -0.167986 -1.844566 19 8 0 -1.277446 0.969463 0.488796 20 8 0 -1.250269 1.866349 -0.446484 21 8 0 1.585033 0.770611 1.051024 22 1 0 1.326613 1.565034 0.580191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3021666 1.1264539 1.0332301 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 512.8888700270 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 = 512.8736105446 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r01.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 = 0.7548 S= 0.5024 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) = -462.050466616 A.U. after 2 cycles NFock= 2 Conv=0.79D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 0.15489743D+03 **** Warning!!: The largest beta MO coefficient is 0.13027067D+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= 7.02D+01 1.24D+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= 1.03D+01 4.35D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.78D-01 1.18D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 9.74D-03 1.68D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.25D-04 1.13D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.15D-06 7.26D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.22D-08 9.62D-06. 43 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.29D-10 9.29D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.31D-12 6.39D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.33D-14 7.55D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 7.75D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 513 with 69 vectors. Isotropic polarizability for W= 0.000000 88.29 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 -- -19.36894 -19.31794 -19.25178 -10.36569 -10.34380 Alpha occ. eigenvalues -- -10.29539 -10.28814 -10.28661 -10.27838 -1.30533 Alpha occ. eigenvalues -- -1.13020 -0.99395 -0.89954 -0.86206 -0.80716 Alpha occ. eigenvalues -- -0.79889 -0.71435 -0.67491 -0.61430 -0.60349 Alpha occ. eigenvalues -- -0.59020 -0.56538 -0.56201 -0.53858 -0.51881 Alpha occ. eigenvalues -- -0.49636 -0.49147 -0.48545 -0.48192 -0.46848 Alpha occ. eigenvalues -- -0.45501 -0.44480 -0.43084 -0.40589 -0.37326 Alpha occ. eigenvalues -- -0.36157 -0.35030 Alpha virt. eigenvalues -- 0.02668 0.03401 0.03642 0.04191 0.05112 Alpha virt. eigenvalues -- 0.05417 0.05642 0.05947 0.06616 0.07607 Alpha virt. eigenvalues -- 0.07806 0.08097 0.09150 0.10051 0.10850 Alpha virt. eigenvalues -- 0.11044 0.11336 0.11720 0.12054 0.12357 Alpha virt. eigenvalues -- 0.13082 0.13325 0.13584 0.14108 0.14368 Alpha virt. eigenvalues -- 0.14799 0.14947 0.15181 0.15811 0.16558 Alpha virt. eigenvalues -- 0.17154 0.17893 0.18039 0.18844 0.19619 Alpha virt. eigenvalues -- 0.20016 0.20131 0.20855 0.20890 0.21679 Alpha virt. eigenvalues -- 0.22400 0.22629 0.22811 0.23643 0.24203 Alpha virt. eigenvalues -- 0.24497 0.25059 0.25526 0.25788 0.26491 Alpha virt. eigenvalues -- 0.27175 0.27293 0.27981 0.28224 0.28866 Alpha virt. eigenvalues -- 0.29107 0.29625 0.30077 0.30371 0.31125 Alpha virt. eigenvalues -- 0.31650 0.32133 0.32705 0.33299 0.33684 Alpha virt. eigenvalues -- 0.34242 0.34507 0.34719 0.34994 0.35329 Alpha virt. eigenvalues -- 0.35857 0.36725 0.36879 0.37407 0.37764 Alpha virt. eigenvalues -- 0.37972 0.38641 0.39140 0.39729 0.39945 Alpha virt. eigenvalues -- 0.40107 0.41013 0.41110 0.41815 0.42045 Alpha virt. eigenvalues -- 0.42796 0.43102 0.43627 0.43959 0.44237 Alpha virt. eigenvalues -- 0.44906 0.45052 0.45852 0.46260 0.46520 Alpha virt. eigenvalues -- 0.46845 0.47309 0.48081 0.48627 0.49030 Alpha virt. eigenvalues -- 0.49254 0.49762 0.49896 0.50425 0.50768 Alpha virt. eigenvalues -- 0.51867 0.52115 0.52590 0.52834 0.53178 Alpha virt. eigenvalues -- 0.53678 0.54080 0.54797 0.55116 0.55857 Alpha virt. eigenvalues -- 0.56599 0.57092 0.57207 0.57805 0.59176 Alpha virt. eigenvalues -- 0.59456 0.59584 0.60321 0.60943 0.61138 Alpha virt. eigenvalues -- 0.61646 0.62517 0.62999 0.63421 0.64404 Alpha virt. eigenvalues -- 0.64692 0.65989 0.67111 0.67329 0.67531 Alpha virt. eigenvalues -- 0.68699 0.69390 0.70247 0.70327 0.71286 Alpha virt. eigenvalues -- 0.72346 0.73249 0.73907 0.74253 0.74778 Alpha virt. eigenvalues -- 0.75582 0.76257 0.76792 0.77729 0.78071 Alpha virt. eigenvalues -- 0.78965 0.79760 0.80005 0.80141 0.80989 Alpha virt. eigenvalues -- 0.81262 0.81709 0.82431 0.83217 0.83758 Alpha virt. eigenvalues -- 0.84660 0.85267 0.85677 0.86445 0.86833 Alpha virt. eigenvalues -- 0.87300 0.88081 0.89072 0.89593 0.89865 Alpha virt. eigenvalues -- 0.90182 0.91015 0.91583 0.92176 0.92409 Alpha virt. eigenvalues -- 0.92932 0.93968 0.94229 0.94613 0.95235 Alpha virt. eigenvalues -- 0.95919 0.96609 0.97071 0.97416 0.97817 Alpha virt. eigenvalues -- 0.98702 0.99027 1.00072 1.00223 1.00980 Alpha virt. eigenvalues -- 1.02006 1.02493 1.03581 1.04685 1.05106 Alpha virt. eigenvalues -- 1.05475 1.05939 1.06407 1.07581 1.07700 Alpha virt. eigenvalues -- 1.08383 1.08612 1.09733 1.10388 1.10568 Alpha virt. eigenvalues -- 1.11808 1.12285 1.12721 1.13442 1.13728 Alpha virt. eigenvalues -- 1.13891 1.14621 1.15699 1.16880 1.16958 Alpha virt. eigenvalues -- 1.17308 1.17869 1.18632 1.19029 1.21398 Alpha virt. eigenvalues -- 1.21713 1.21924 1.22145 1.22746 1.24777 Alpha virt. eigenvalues -- 1.25437 1.25865 1.27366 1.28029 1.28676 Alpha virt. eigenvalues -- 1.29052 1.29718 1.29956 1.31097 1.32321 Alpha virt. eigenvalues -- 1.32534 1.32700 1.33572 1.35029 1.35545 Alpha virt. eigenvalues -- 1.35922 1.36879 1.37344 1.37443 1.38827 Alpha virt. eigenvalues -- 1.39568 1.40222 1.40968 1.41658 1.42337 Alpha virt. eigenvalues -- 1.43290 1.44091 1.45217 1.45297 1.46711 Alpha virt. eigenvalues -- 1.47014 1.47835 1.48375 1.48857 1.50755 Alpha virt. eigenvalues -- 1.51154 1.51944 1.52560 1.52853 1.53691 Alpha virt. eigenvalues -- 1.54458 1.56137 1.56330 1.57287 1.57900 Alpha virt. eigenvalues -- 1.58575 1.59191 1.59952 1.60018 1.60428 Alpha virt. eigenvalues -- 1.60963 1.61778 1.62504 1.63085 1.63608 Alpha virt. eigenvalues -- 1.64027 1.64411 1.65297 1.65450 1.65941 Alpha virt. eigenvalues -- 1.66147 1.66764 1.67873 1.68677 1.70062 Alpha virt. eigenvalues -- 1.70602 1.72025 1.72464 1.73239 1.73313 Alpha virt. eigenvalues -- 1.73833 1.74948 1.75222 1.76396 1.76891 Alpha virt. eigenvalues -- 1.77999 1.78454 1.79235 1.79578 1.80993 Alpha virt. eigenvalues -- 1.81959 1.82252 1.82768 1.83856 1.84206 Alpha virt. eigenvalues -- 1.85643 1.86316 1.86961 1.87230 1.87704 Alpha virt. eigenvalues -- 1.88446 1.89110 1.90490 1.91835 1.92409 Alpha virt. eigenvalues -- 1.93806 1.95246 1.95751 1.96015 1.97147 Alpha virt. eigenvalues -- 1.98336 1.98560 1.99792 2.00999 2.01451 Alpha virt. eigenvalues -- 2.03315 2.03387 2.04568 2.04858 2.05780 Alpha virt. eigenvalues -- 2.07348 2.08554 2.09544 2.11041 2.11662 Alpha virt. eigenvalues -- 2.11936 2.12368 2.13040 2.14612 2.15934 Alpha virt. eigenvalues -- 2.16201 2.17352 2.18498 2.19039 2.20266 Alpha virt. eigenvalues -- 2.20944 2.22050 2.24315 2.24464 2.25577 Alpha virt. eigenvalues -- 2.26555 2.28241 2.29275 2.29367 2.30309 Alpha virt. eigenvalues -- 2.32136 2.33400 2.33799 2.34412 2.35754 Alpha virt. eigenvalues -- 2.36295 2.37280 2.38379 2.39225 2.39626 Alpha virt. eigenvalues -- 2.42140 2.43163 2.45387 2.48140 2.49110 Alpha virt. eigenvalues -- 2.50543 2.52723 2.53261 2.55222 2.55446 Alpha virt. eigenvalues -- 2.58740 2.60388 2.61532 2.62270 2.64081 Alpha virt. eigenvalues -- 2.64477 2.69337 2.70424 2.71192 2.72873 Alpha virt. eigenvalues -- 2.74007 2.74705 2.75956 2.79895 2.80762 Alpha virt. eigenvalues -- 2.83330 2.85106 2.86540 2.92248 2.92499 Alpha virt. eigenvalues -- 2.95032 2.96490 2.98721 2.99611 3.02087 Alpha virt. eigenvalues -- 3.03207 3.04784 3.05536 3.07828 3.09646 Alpha virt. eigenvalues -- 3.11179 3.15783 3.19169 3.20332 3.21554 Alpha virt. eigenvalues -- 3.23089 3.24488 3.27139 3.28926 3.29403 Alpha virt. eigenvalues -- 3.30303 3.33739 3.34959 3.35670 3.37387 Alpha virt. eigenvalues -- 3.38667 3.38767 3.40306 3.43501 3.44160 Alpha virt. eigenvalues -- 3.45156 3.46070 3.47530 3.48031 3.49385 Alpha virt. eigenvalues -- 3.50841 3.51665 3.52447 3.53475 3.54831 Alpha virt. eigenvalues -- 3.55852 3.56858 3.57151 3.57964 3.59861 Alpha virt. eigenvalues -- 3.60828 3.61134 3.62703 3.63030 3.64507 Alpha virt. eigenvalues -- 3.66037 3.67519 3.67802 3.69036 3.70205 Alpha virt. eigenvalues -- 3.70372 3.72794 3.73090 3.74698 3.75272 Alpha virt. eigenvalues -- 3.76104 3.76385 3.77924 3.78695 3.79496 Alpha virt. eigenvalues -- 3.80651 3.82257 3.83312 3.84374 3.85565 Alpha virt. eigenvalues -- 3.86754 3.87416 3.89713 3.89951 3.91773 Alpha virt. eigenvalues -- 3.92042 3.93721 3.94840 3.95287 3.95705 Alpha virt. eigenvalues -- 3.96728 3.96949 4.00223 4.01320 4.02660 Alpha virt. eigenvalues -- 4.03404 4.03518 4.04905 4.07302 4.09434 Alpha virt. eigenvalues -- 4.09788 4.10205 4.11535 4.13016 4.13606 Alpha virt. eigenvalues -- 4.14663 4.15649 4.17816 4.18410 4.20164 Alpha virt. eigenvalues -- 4.20772 4.22979 4.24156 4.25125 4.27879 Alpha virt. eigenvalues -- 4.29525 4.30328 4.33396 4.33942 4.34911 Alpha virt. eigenvalues -- 4.36689 4.38980 4.39542 4.42468 4.42717 Alpha virt. eigenvalues -- 4.43631 4.45140 4.46147 4.47014 4.48647 Alpha virt. eigenvalues -- 4.49190 4.51018 4.52269 4.52618 4.55665 Alpha virt. eigenvalues -- 4.56808 4.59085 4.59773 4.60610 4.61120 Alpha virt. eigenvalues -- 4.63937 4.64272 4.65478 4.66312 4.67728 Alpha virt. eigenvalues -- 4.69659 4.70457 4.71538 4.73413 4.74570 Alpha virt. eigenvalues -- 4.75172 4.76798 4.78559 4.79770 4.81353 Alpha virt. eigenvalues -- 4.82622 4.84650 4.85144 4.86348 4.86636 Alpha virt. eigenvalues -- 4.89208 4.89814 4.92081 4.92232 4.94272 Alpha virt. eigenvalues -- 4.96769 4.98511 4.98772 5.02039 5.03349 Alpha virt. eigenvalues -- 5.04987 5.05964 5.08494 5.09026 5.10278 Alpha virt. eigenvalues -- 5.12683 5.14383 5.15345 5.15885 5.17094 Alpha virt. eigenvalues -- 5.18405 5.19357 5.21165 5.22313 5.23924 Alpha virt. eigenvalues -- 5.24382 5.26012 5.27996 5.28941 5.30187 Alpha virt. eigenvalues -- 5.33032 5.33421 5.34901 5.36253 5.39110 Alpha virt. eigenvalues -- 5.40178 5.41459 5.43203 5.45961 5.47005 Alpha virt. eigenvalues -- 5.48550 5.49012 5.51838 5.54683 5.55169 Alpha virt. eigenvalues -- 5.58676 5.60815 5.61799 5.62867 5.65614 Alpha virt. eigenvalues -- 5.66951 5.69952 5.73305 5.78688 5.81117 Alpha virt. eigenvalues -- 5.84844 5.86875 5.89156 5.91096 5.92467 Alpha virt. eigenvalues -- 5.92536 5.94876 5.96550 5.97524 6.00555 Alpha virt. eigenvalues -- 6.01476 6.04598 6.05639 6.06475 6.09699 Alpha virt. eigenvalues -- 6.13456 6.14087 6.25567 6.30267 6.33219 Alpha virt. eigenvalues -- 6.37009 6.40370 6.43991 6.48616 6.51975 Alpha virt. eigenvalues -- 6.54630 6.55383 6.57685 6.59616 6.62175 Alpha virt. eigenvalues -- 6.64180 6.67192 6.68516 6.69619 6.72661 Alpha virt. eigenvalues -- 6.74187 6.74909 6.79854 6.83097 6.87117 Alpha virt. eigenvalues -- 6.88419 6.94360 7.02108 7.05412 7.08530 Alpha virt. eigenvalues -- 7.09984 7.17004 7.21627 7.21973 7.23908 Alpha virt. eigenvalues -- 7.28503 7.34557 7.36294 7.43751 7.51266 Alpha virt. eigenvalues -- 7.55809 7.64880 7.83574 7.95010 8.03523 Alpha virt. eigenvalues -- 8.33007 8.40896 13.82223 16.01718 16.64084 Alpha virt. eigenvalues -- 17.40683 17.87451 17.97898 18.16163 18.82344 Alpha virt. eigenvalues -- 19.74021 Beta occ. eigenvalues -- -19.35939 -19.30169 -19.25172 -10.36605 -10.34381 Beta occ. eigenvalues -- -10.29520 -10.28791 -10.28662 -10.27836 -1.27645 Beta occ. eigenvalues -- -1.13004 -0.97359 -0.88754 -0.85250 -0.80598 Beta occ. eigenvalues -- -0.79807 -0.71332 -0.66576 -0.60807 -0.58590 Beta occ. eigenvalues -- -0.56943 -0.56115 -0.55510 -0.52049 -0.50754 Beta occ. eigenvalues -- -0.49390 -0.48918 -0.48349 -0.47084 -0.46396 Beta occ. eigenvalues -- -0.45416 -0.43946 -0.42444 -0.40482 -0.36079 Beta occ. eigenvalues -- -0.34326 Beta virt. eigenvalues -- -0.02958 0.02672 0.03408 0.03664 0.04206 Beta virt. eigenvalues -- 0.05134 0.05435 0.05657 0.05952 0.06639 Beta virt. eigenvalues -- 0.07619 0.07825 0.08137 0.09162 0.10075 Beta virt. eigenvalues -- 0.10863 0.11072 0.11389 0.11752 0.12071 Beta virt. eigenvalues -- 0.12391 0.13125 0.13400 0.13600 0.14201 Beta virt. eigenvalues -- 0.14408 0.14801 0.15028 0.15188 0.15820 Beta virt. eigenvalues -- 0.16565 0.17226 0.17995 0.18056 0.19111 Beta virt. eigenvalues -- 0.19707 0.20044 0.20201 0.20872 0.21032 Beta virt. eigenvalues -- 0.21734 0.22640 0.22812 0.23011 0.23690 Beta virt. eigenvalues -- 0.24247 0.24529 0.25183 0.25567 0.25821 Beta virt. eigenvalues -- 0.26522 0.27306 0.27341 0.28068 0.28588 Beta virt. eigenvalues -- 0.29081 0.29183 0.29865 0.30161 0.30452 Beta virt. eigenvalues -- 0.31150 0.31837 0.32185 0.32738 0.33351 Beta virt. eigenvalues -- 0.33749 0.34286 0.34552 0.34719 0.35049 Beta virt. eigenvalues -- 0.35337 0.35905 0.36734 0.36905 0.37451 Beta virt. eigenvalues -- 0.37804 0.37984 0.38684 0.39163 0.39766 Beta virt. eigenvalues -- 0.39978 0.40129 0.41016 0.41138 0.41816 Beta virt. eigenvalues -- 0.42043 0.42840 0.43127 0.43660 0.43986 Beta virt. eigenvalues -- 0.44256 0.44940 0.45069 0.45853 0.46277 Beta virt. eigenvalues -- 0.46579 0.46862 0.47377 0.48107 0.48685 Beta virt. eigenvalues -- 0.49088 0.49284 0.49789 0.49922 0.50451 Beta virt. eigenvalues -- 0.50779 0.51881 0.52177 0.52628 0.52852 Beta virt. eigenvalues -- 0.53194 0.53707 0.54100 0.54827 0.55118 Beta virt. eigenvalues -- 0.55871 0.56612 0.57125 0.57240 0.57844 Beta virt. eigenvalues -- 0.59205 0.59468 0.59605 0.60417 0.60955 Beta virt. eigenvalues -- 0.61168 0.61721 0.62553 0.63023 0.63420 Beta virt. eigenvalues -- 0.64498 0.64744 0.66016 0.67145 0.67425 Beta virt. eigenvalues -- 0.67596 0.68761 0.69438 0.70252 0.70348 Beta virt. eigenvalues -- 0.71387 0.72392 0.73465 0.73992 0.74285 Beta virt. eigenvalues -- 0.74858 0.75651 0.76290 0.76893 0.77761 Beta virt. eigenvalues -- 0.78230 0.79025 0.79855 0.80083 0.80175 Beta virt. eigenvalues -- 0.81057 0.81483 0.81780 0.82523 0.83269 Beta virt. eigenvalues -- 0.83873 0.84687 0.85392 0.85741 0.86509 Beta virt. eigenvalues -- 0.86897 0.87370 0.88218 0.89106 0.89627 Beta virt. eigenvalues -- 0.89896 0.90223 0.91061 0.91636 0.92193 Beta virt. eigenvalues -- 0.92494 0.93029 0.94007 0.94260 0.94645 Beta virt. eigenvalues -- 0.95321 0.96002 0.96790 0.97178 0.97479 Beta virt. eigenvalues -- 0.97875 0.98812 0.99105 1.00158 1.00311 Beta virt. eigenvalues -- 1.01068 1.02026 1.02594 1.03592 1.04780 Beta virt. eigenvalues -- 1.05125 1.05509 1.05988 1.06395 1.07632 Beta virt. eigenvalues -- 1.07724 1.08415 1.08716 1.09766 1.10448 Beta virt. eigenvalues -- 1.10606 1.11889 1.12316 1.12769 1.13500 Beta virt. eigenvalues -- 1.13822 1.13918 1.14641 1.15734 1.16950 Beta virt. eigenvalues -- 1.16992 1.17330 1.17904 1.18659 1.19061 Beta virt. eigenvalues -- 1.21447 1.21765 1.21936 1.22211 1.22939 Beta virt. eigenvalues -- 1.24808 1.25486 1.25931 1.27402 1.28098 Beta virt. eigenvalues -- 1.28723 1.29120 1.29754 1.29987 1.31133 Beta virt. eigenvalues -- 1.32366 1.32571 1.32806 1.33599 1.35040 Beta virt. eigenvalues -- 1.35638 1.35970 1.36943 1.37369 1.37518 Beta virt. eigenvalues -- 1.38911 1.39643 1.40352 1.41077 1.41745 Beta virt. eigenvalues -- 1.42394 1.43334 1.44115 1.45323 1.45370 Beta virt. eigenvalues -- 1.46856 1.47109 1.48125 1.48434 1.48902 Beta virt. eigenvalues -- 1.50863 1.51368 1.52076 1.52611 1.52975 Beta virt. eigenvalues -- 1.53781 1.54513 1.56189 1.56377 1.57316 Beta virt. eigenvalues -- 1.57952 1.58617 1.59273 1.60008 1.60063 Beta virt. eigenvalues -- 1.60502 1.61033 1.61871 1.62567 1.63092 Beta virt. eigenvalues -- 1.63640 1.64076 1.64467 1.65331 1.65500 Beta virt. eigenvalues -- 1.66025 1.66180 1.66819 1.67931 1.68749 Beta virt. eigenvalues -- 1.70076 1.70637 1.72042 1.72524 1.73313 Beta virt. eigenvalues -- 1.73376 1.73955 1.75070 1.75318 1.76472 Beta virt. eigenvalues -- 1.76944 1.78064 1.78512 1.79278 1.79641 Beta virt. eigenvalues -- 1.81110 1.82078 1.82356 1.82864 1.83906 Beta virt. eigenvalues -- 1.84322 1.85689 1.86442 1.87054 1.87349 Beta virt. eigenvalues -- 1.87823 1.88542 1.89173 1.90683 1.91886 Beta virt. eigenvalues -- 1.92548 1.93858 1.95338 1.95795 1.96133 Beta virt. eigenvalues -- 1.97338 1.98405 1.98626 2.00005 2.01085 Beta virt. eigenvalues -- 2.01641 2.03381 2.03507 2.04793 2.04980 Beta virt. eigenvalues -- 2.05849 2.07458 2.08702 2.09708 2.11118 Beta virt. eigenvalues -- 2.11711 2.12017 2.12632 2.13201 2.14767 Beta virt. eigenvalues -- 2.16430 2.16548 2.17759 2.18642 2.19143 Beta virt. eigenvalues -- 2.20659 2.21176 2.22383 2.24506 2.24890 Beta virt. eigenvalues -- 2.26377 2.26669 2.28390 2.29478 2.29575 Beta virt. eigenvalues -- 2.30621 2.32478 2.33573 2.34291 2.34616 Beta virt. eigenvalues -- 2.36198 2.36543 2.37558 2.38638 2.39650 Beta virt. eigenvalues -- 2.39861 2.42649 2.43413 2.45562 2.48499 Beta virt. eigenvalues -- 2.49354 2.50859 2.52829 2.53422 2.55456 Beta virt. eigenvalues -- 2.55911 2.58979 2.60736 2.61849 2.62641 Beta virt. eigenvalues -- 2.64392 2.65000 2.69831 2.70784 2.71458 Beta virt. eigenvalues -- 2.73106 2.74208 2.74904 2.76144 2.80056 Beta virt. eigenvalues -- 2.81176 2.83449 2.85408 2.86650 2.92445 Beta virt. eigenvalues -- 2.92764 2.95157 2.96799 2.98868 2.99823 Beta virt. eigenvalues -- 3.02272 3.03553 3.05134 3.05768 3.08055 Beta virt. eigenvalues -- 3.09792 3.11411 3.15907 3.19297 3.20518 Beta virt. eigenvalues -- 3.21832 3.23278 3.24607 3.27371 3.28976 Beta virt. eigenvalues -- 3.29843 3.30568 3.33801 3.35051 3.35929 Beta virt. eigenvalues -- 3.37822 3.38809 3.38951 3.40861 3.43610 Beta virt. eigenvalues -- 3.44209 3.45195 3.46205 3.47574 3.48078 Beta virt. eigenvalues -- 3.49448 3.50933 3.51747 3.52688 3.53532 Beta virt. eigenvalues -- 3.54893 3.56015 3.56932 3.57274 3.58024 Beta virt. eigenvalues -- 3.59920 3.60856 3.61249 3.62764 3.63088 Beta virt. eigenvalues -- 3.64549 3.66101 3.67606 3.67885 3.69111 Beta virt. eigenvalues -- 3.70248 3.70500 3.72820 3.73131 3.74755 Beta virt. eigenvalues -- 3.75303 3.76182 3.76437 3.78006 3.78735 Beta virt. eigenvalues -- 3.79633 3.80711 3.82309 3.83382 3.84418 Beta virt. eigenvalues -- 3.85624 3.86778 3.87448 3.89759 3.90018 Beta virt. eigenvalues -- 3.91833 3.92084 3.93805 3.94894 3.95348 Beta virt. eigenvalues -- 3.95805 3.96812 3.97009 4.00324 4.01353 Beta virt. eigenvalues -- 4.02688 4.03480 4.03563 4.04968 4.07358 Beta virt. eigenvalues -- 4.09557 4.09854 4.10278 4.11666 4.13100 Beta virt. eigenvalues -- 4.13668 4.14736 4.15742 4.17887 4.18446 Beta virt. eigenvalues -- 4.20276 4.20846 4.23234 4.24246 4.25158 Beta virt. eigenvalues -- 4.27953 4.29607 4.30434 4.33492 4.34016 Beta virt. eigenvalues -- 4.35108 4.36783 4.39160 4.39605 4.42738 Beta virt. eigenvalues -- 4.42806 4.43765 4.45203 4.46167 4.47267 Beta virt. eigenvalues -- 4.48834 4.49304 4.51085 4.52305 4.52906 Beta virt. eigenvalues -- 4.55706 4.57010 4.59193 4.59907 4.60645 Beta virt. eigenvalues -- 4.61278 4.64294 4.64631 4.65558 4.66536 Beta virt. eigenvalues -- 4.68421 4.69812 4.70773 4.71608 4.73477 Beta virt. eigenvalues -- 4.74702 4.75910 4.76888 4.79426 4.80300 Beta virt. eigenvalues -- 4.81443 4.82758 4.84881 4.85336 4.86425 Beta virt. eigenvalues -- 4.86733 4.89483 4.90324 4.92218 4.92440 Beta virt. eigenvalues -- 4.94409 4.96934 4.98726 4.99039 5.02088 Beta virt. eigenvalues -- 5.03515 5.05075 5.06004 5.08604 5.09074 Beta virt. eigenvalues -- 5.10396 5.12710 5.14563 5.15450 5.15994 Beta virt. eigenvalues -- 5.17238 5.18559 5.19447 5.21213 5.22334 Beta virt. eigenvalues -- 5.23992 5.24423 5.26123 5.28023 5.29017 Beta virt. eigenvalues -- 5.30229 5.33092 5.33474 5.35015 5.36331 Beta virt. eigenvalues -- 5.39160 5.40251 5.41487 5.43250 5.46026 Beta virt. eigenvalues -- 5.47040 5.48626 5.49042 5.51883 5.54724 Beta virt. eigenvalues -- 5.55195 5.58934 5.60855 5.61856 5.62910 Beta virt. eigenvalues -- 5.65703 5.66992 5.69976 5.73366 5.78997 Beta virt. eigenvalues -- 5.81697 5.85002 5.87101 5.89197 5.91246 Beta virt. eigenvalues -- 5.92497 5.92594 5.94952 5.96811 5.97749 Beta virt. eigenvalues -- 6.00963 6.01532 6.04959 6.05936 6.08201 Beta virt. eigenvalues -- 6.10389 6.14022 6.14656 6.26580 6.32800 Beta virt. eigenvalues -- 6.36490 6.38522 6.41825 6.44462 6.48903 Beta virt. eigenvalues -- 6.53503 6.54797 6.56757 6.58049 6.60740 Beta virt. eigenvalues -- 6.62857 6.64976 6.68204 6.69654 6.70608 Beta virt. eigenvalues -- 6.73442 6.74845 6.76620 6.80444 6.84508 Beta virt. eigenvalues -- 6.91474 6.92893 6.95771 7.04123 7.07687 Beta virt. eigenvalues -- 7.10402 7.10690 7.17124 7.22019 7.23546 Beta virt. eigenvalues -- 7.27635 7.29645 7.35146 7.38659 7.45193 Beta virt. eigenvalues -- 7.54456 7.56004 7.64973 7.84592 7.95220 Beta virt. eigenvalues -- 8.04853 8.33033 8.41905 13.84860 16.03144 Beta virt. eigenvalues -- 16.64105 17.40678 17.87468 17.97904 18.16189 Beta virt. eigenvalues -- 18.82355 19.74055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.489195 0.546187 -0.014736 -0.015417 -0.164923 0.027971 2 C 0.546187 6.884914 0.380042 0.376646 -0.719894 -0.050209 3 H -0.014736 0.380042 0.461776 -0.041526 -0.052514 -0.090927 4 H -0.015417 0.376646 -0.041526 0.404975 -0.009865 0.019712 5 C -0.164923 -0.719894 -0.052514 -0.009865 7.124518 -0.728216 6 C 0.027971 -0.050209 -0.090927 0.019712 -0.728216 6.824991 7 H 0.011159 0.032198 0.005913 -0.012408 -0.129426 0.251313 8 H 0.004328 0.057476 -0.008981 0.014121 -0.097402 0.377002 9 C 0.004798 -0.034644 -0.005134 -0.010970 0.083636 -0.097457 10 H 0.002640 -0.016095 -0.018296 0.005576 0.058006 -0.074078 11 C -0.002574 -0.021258 -0.003186 0.000760 0.008635 0.072470 12 H -0.000102 0.003040 0.000523 0.000055 -0.001409 -0.009371 13 H -0.000166 -0.002303 -0.000373 -0.000239 -0.001709 0.009291 14 H -0.000351 -0.004917 -0.000307 -0.000119 0.019657 -0.009247 15 C -0.043944 -0.166118 0.033827 -0.041257 -0.724447 0.042452 16 H -0.017264 -0.024883 -0.004901 0.004061 -0.063099 0.000903 17 H -0.006307 -0.021029 0.004024 -0.007660 -0.014939 -0.030286 18 H 0.000085 0.003712 0.003467 -0.003848 -0.137012 -0.011470 19 O 0.024279 0.058522 0.038636 -0.007179 -0.339838 0.078830 20 O -0.003052 0.016119 -0.005970 0.000479 -0.094088 -0.037083 21 O 0.002150 0.013531 0.019193 -0.001362 -0.067515 0.010923 22 H -0.000758 -0.004729 0.000809 0.000249 0.008224 0.009348 7 8 9 10 11 12 1 H 0.011159 0.004328 0.004798 0.002640 -0.002574 -0.000102 2 C 0.032198 0.057476 -0.034644 -0.016095 -0.021258 0.003040 3 H 0.005913 -0.008981 -0.005134 -0.018296 -0.003186 0.000523 4 H -0.012408 0.014121 -0.010970 0.005576 0.000760 0.000055 5 C -0.129426 -0.097402 0.083636 0.058006 0.008635 -0.001409 6 C 0.251313 0.377002 -0.097457 -0.074078 0.072470 -0.009371 7 H 0.690899 -0.065664 -0.069028 -0.024383 -0.004726 -0.012623 8 H -0.065664 0.681838 -0.016758 0.042051 -0.086888 -0.009246 9 C -0.069028 -0.016758 5.858751 0.444142 -0.417459 0.005594 10 H -0.024383 0.042051 0.444142 0.546401 -0.204502 -0.007436 11 C -0.004726 -0.086888 -0.417459 -0.204502 6.668838 0.412234 12 H -0.012623 -0.009246 0.005594 -0.007436 0.412234 0.374371 13 H 0.002176 -0.002576 -0.065094 -0.027060 0.454996 -0.024482 14 H 0.003156 -0.019390 -0.070255 -0.008546 0.426501 0.002166 15 C -0.045288 -0.161379 -0.013658 -0.011469 -0.005034 0.002694 16 H -0.006740 -0.006232 0.000015 -0.000724 0.000986 0.000143 17 H -0.006799 -0.009546 0.006636 -0.000506 -0.000725 0.000402 18 H -0.005873 -0.025074 0.000670 -0.000467 -0.000501 0.000409 19 O -0.002804 -0.012336 0.027234 -0.002333 0.002468 -0.000805 20 O 0.016292 -0.036426 0.010912 -0.003129 0.000777 0.000875 21 O -0.007656 -0.004297 -0.362892 -0.004554 0.053481 0.001861 22 H -0.000345 0.002483 0.034105 -0.022323 0.029884 -0.001572 13 14 15 16 17 18 1 H -0.000166 -0.000351 -0.043944 -0.017264 -0.006307 0.000085 2 C -0.002303 -0.004917 -0.166118 -0.024883 -0.021029 0.003712 3 H -0.000373 -0.000307 0.033827 -0.004901 0.004024 0.003467 4 H -0.000239 -0.000119 -0.041257 0.004061 -0.007660 -0.003848 5 C -0.001709 0.019657 -0.724447 -0.063099 -0.014939 -0.137012 6 C 0.009291 -0.009247 0.042452 0.000903 -0.030286 -0.011470 7 H 0.002176 0.003156 -0.045288 -0.006740 -0.006799 -0.005873 8 H -0.002576 -0.019390 -0.161379 -0.006232 -0.009546 -0.025074 9 C -0.065094 -0.070255 -0.013658 0.000015 0.006636 0.000670 10 H -0.027060 -0.008546 -0.011469 -0.000724 -0.000506 -0.000467 11 C 0.454996 0.426501 -0.005034 0.000986 -0.000725 -0.000501 12 H -0.024482 0.002166 0.002694 0.000143 0.000402 0.000409 13 H 0.401896 0.002061 0.000346 0.000044 0.000059 -0.000182 14 H 0.002061 0.375342 -0.001487 0.000045 -0.000247 -0.000357 15 C 0.000346 -0.001487 7.169418 0.448133 0.462974 0.499812 16 H 0.000044 0.000045 0.448133 0.412123 0.005189 -0.007738 17 H 0.000059 -0.000247 0.462974 0.005189 0.369998 0.003261 18 H -0.000182 -0.000357 0.499812 -0.007738 0.003261 0.383402 19 O 0.000874 0.001296 0.064185 -0.021232 -0.008477 0.025144 20 O -0.000429 -0.000830 0.025341 0.006010 -0.003172 0.015406 21 O -0.003440 0.014561 0.020826 0.000775 0.001311 0.002443 22 H 0.009674 0.002767 -0.004094 0.000009 0.000016 -0.000257 19 20 21 22 1 H 0.024279 -0.003052 0.002150 -0.000758 2 C 0.058522 0.016119 0.013531 -0.004729 3 H 0.038636 -0.005970 0.019193 0.000809 4 H -0.007179 0.000479 -0.001362 0.000249 5 C -0.339838 -0.094088 -0.067515 0.008224 6 C 0.078830 -0.037083 0.010923 0.009348 7 H -0.002804 0.016292 -0.007656 -0.000345 8 H -0.012336 -0.036426 -0.004297 0.002483 9 C 0.027234 0.010912 -0.362892 0.034105 10 H -0.002333 -0.003129 -0.004554 -0.022323 11 C 0.002468 0.000777 0.053481 0.029884 12 H -0.000805 0.000875 0.001861 -0.001572 13 H 0.000874 -0.000429 -0.003440 0.009674 14 H 0.001296 -0.000830 0.014561 0.002767 15 C 0.064185 0.025341 0.020826 -0.004094 16 H -0.021232 0.006010 0.000775 0.000009 17 H -0.008477 -0.003172 0.001311 0.000016 18 H 0.025144 0.015406 0.002443 -0.000257 19 O 8.750133 -0.352275 -0.023504 0.000647 20 O -0.352275 8.877708 0.008626 0.003827 21 O -0.023504 0.008626 8.882808 0.152883 22 H 0.000647 0.003827 0.152883 0.656187 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000450 0.000333 -0.001543 0.001508 -0.006923 0.001439 2 C 0.000333 0.017121 -0.001573 0.000002 -0.012039 -0.006025 3 H -0.001543 -0.001573 -0.002410 0.002948 0.001791 0.000526 4 H 0.001508 0.000002 0.002948 -0.003148 -0.000283 -0.001853 5 C -0.006923 -0.012039 0.001791 -0.000283 -0.054298 0.038544 6 C 0.001439 -0.006025 0.000526 -0.001853 0.038544 -0.001904 7 H 0.000960 0.001380 -0.001607 0.000864 -0.024592 0.003703 8 H -0.000445 -0.002232 0.000795 -0.000593 0.020149 -0.013643 9 C -0.001601 -0.006250 0.002288 0.000699 0.008259 -0.008816 10 H -0.000259 0.000314 0.000092 -0.000132 0.000782 0.001190 11 C 0.000109 0.000297 -0.000257 0.000164 0.001997 -0.000907 12 H 0.000011 0.000233 -0.000021 0.000044 -0.000396 0.000477 13 H 0.000009 -0.000226 -0.000007 -0.000048 0.000908 -0.001067 14 H 0.000018 0.000189 -0.000055 0.000033 -0.001205 0.000987 15 C 0.002959 0.003426 -0.000499 -0.000999 0.004474 0.007549 16 H 0.001109 0.002960 -0.000065 -0.000046 -0.015328 0.001776 17 H -0.001372 -0.004783 0.000255 -0.000224 0.012875 -0.003058 18 H 0.000628 0.003236 -0.000066 0.000207 -0.008108 0.003481 19 O 0.003484 0.007815 0.000189 0.001025 0.000954 -0.008983 20 O -0.000185 0.000238 -0.000165 0.000009 0.042037 -0.011953 21 O 0.000591 0.003063 -0.000881 -0.000133 -0.011109 0.006453 22 H -0.000115 -0.000485 0.000064 0.000024 0.005880 -0.003238 7 8 9 10 11 12 1 H 0.000960 -0.000445 -0.001601 -0.000259 0.000109 0.000011 2 C 0.001380 -0.002232 -0.006250 0.000314 0.000297 0.000233 3 H -0.001607 0.000795 0.002288 0.000092 -0.000257 -0.000021 4 H 0.000864 -0.000593 0.000699 -0.000132 0.000164 0.000044 5 C -0.024592 0.020149 0.008259 0.000782 0.001997 -0.000396 6 C 0.003703 -0.013643 -0.008816 0.001190 -0.000907 0.000477 7 H 0.047535 -0.017115 -0.020195 -0.002726 -0.000043 -0.001215 8 H -0.017115 0.003359 0.008407 0.000458 -0.000149 0.000768 9 C -0.020195 0.008407 0.022276 -0.003650 0.000318 0.000831 10 H -0.002726 0.000458 -0.003650 0.002122 0.000271 0.000461 11 C -0.000043 -0.000149 0.000318 0.000271 -0.000305 -0.000873 12 H -0.001215 0.000768 0.000831 0.000461 -0.000873 0.000249 13 H -0.000133 -0.000058 -0.000170 -0.000570 0.000884 -0.000186 14 H -0.000626 0.000810 -0.000593 0.000234 -0.000112 -0.000176 15 C 0.010980 -0.001354 0.002402 -0.000101 0.000009 -0.000129 16 H 0.001837 -0.001058 -0.000607 -0.000110 0.000093 0.000005 17 H -0.005860 0.002105 0.000898 0.000130 -0.000209 -0.000027 18 H 0.004593 -0.002882 -0.000707 -0.000111 0.000242 0.000018 19 O -0.004467 0.004191 0.006855 -0.000559 -0.001481 -0.000069 20 O 0.002678 -0.004435 -0.007191 0.000000 0.000681 0.000030 21 O 0.003922 -0.002176 -0.006062 0.002052 0.000573 -0.000221 22 H -0.000640 -0.000280 0.001014 -0.000315 -0.000999 0.000083 13 14 15 16 17 18 1 H 0.000009 0.000018 0.002959 0.001109 -0.001372 0.000628 2 C -0.000226 0.000189 0.003426 0.002960 -0.004783 0.003236 3 H -0.000007 -0.000055 -0.000499 -0.000065 0.000255 -0.000066 4 H -0.000048 0.000033 -0.000999 -0.000046 -0.000224 0.000207 5 C 0.000908 -0.001205 0.004474 -0.015328 0.012875 -0.008108 6 C -0.001067 0.000987 0.007549 0.001776 -0.003058 0.003481 7 H -0.000133 -0.000626 0.010980 0.001837 -0.005860 0.004593 8 H -0.000058 0.000810 -0.001354 -0.001058 0.002105 -0.002882 9 C -0.000170 -0.000593 0.002402 -0.000607 0.000898 -0.000707 10 H -0.000570 0.000234 -0.000101 -0.000110 0.000130 -0.000111 11 C 0.000884 -0.000112 0.000009 0.000093 -0.000209 0.000242 12 H -0.000186 -0.000176 -0.000129 0.000005 -0.000027 0.000018 13 H 0.000754 0.000262 0.000004 0.000007 -0.000008 -0.000006 14 H 0.000262 0.000199 -0.000039 0.000004 -0.000033 0.000028 15 C 0.000004 -0.000039 -0.003523 0.004001 0.003144 -0.004331 16 H 0.000007 0.000004 0.004001 0.005762 -0.005143 0.002551 17 H -0.000008 -0.000033 0.003144 -0.005143 0.003119 -0.001603 18 H -0.000006 0.000028 -0.004331 0.002551 -0.001603 0.001567 19 O 0.000108 0.000091 -0.020190 0.006991 -0.002922 0.003255 20 O -0.000142 -0.000020 -0.008254 -0.003938 0.002853 -0.006486 21 O -0.000028 0.000032 0.000033 0.000192 -0.000147 0.000213 22 H 0.000055 0.000100 0.000393 -0.000024 0.000032 -0.000010 19 20 21 22 1 H 0.003484 -0.000185 0.000591 -0.000115 2 C 0.007815 0.000238 0.003063 -0.000485 3 H 0.000189 -0.000165 -0.000881 0.000064 4 H 0.001025 0.000009 -0.000133 0.000024 5 C 0.000954 0.042037 -0.011109 0.005880 6 C -0.008983 -0.011953 0.006453 -0.003238 7 H -0.004467 0.002678 0.003922 -0.000640 8 H 0.004191 -0.004435 -0.002176 -0.000280 9 C 0.006855 -0.007191 -0.006062 0.001014 10 H -0.000559 0.000000 0.002052 -0.000315 11 C -0.001481 0.000681 0.000573 -0.000999 12 H -0.000069 0.000030 -0.000221 0.000083 13 H 0.000108 -0.000142 -0.000028 0.000055 14 H 0.000091 -0.000020 0.000032 0.000100 15 C -0.020190 -0.008254 0.000033 0.000393 16 H 0.006991 -0.003938 0.000192 -0.000024 17 H -0.002922 0.002853 -0.000147 0.000032 18 H 0.003255 -0.006486 0.000213 -0.000010 19 O 0.510268 -0.190080 -0.007752 -0.000562 20 O -0.190080 0.862967 0.008701 -0.002876 21 O -0.007752 0.008701 0.004493 0.001520 22 H -0.000562 -0.002876 0.001520 -0.001811 Mulliken charges and spin densities: 1 2 1 H 0.156802 0.001166 2 C -1.306308 0.006993 3 H 0.298641 -0.000202 4 H 0.325218 0.000068 5 C 2.043620 0.004371 6 C -0.586863 0.004677 7 H 0.380656 -0.000764 8 H 0.382896 -0.005379 9 C 0.686857 -0.001595 10 H 0.327086 -0.000427 11 C -1.385178 0.000302 12 H 0.262679 -0.000103 13 H 0.246638 0.000340 14 H 0.268500 0.000129 15 C -1.551835 -0.000044 16 H 0.274375 0.000969 17 H 0.255822 0.000021 18 H 0.254969 -0.004290 19 O -0.301468 0.308161 20 O -0.445920 0.684470 21 O -0.710153 0.003329 22 H 0.122966 -0.002192 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.525647 0.008025 5 C 2.043620 0.004371 6 C 0.176690 -0.001466 9 C 1.013943 -0.002022 11 C -0.607362 0.000668 15 C -0.766668 -0.003344 19 O -0.301468 0.308161 20 O -0.445920 0.684470 21 O -0.587187 0.001137 APT charges: 1 1 H 0.002805 2 C -0.026312 3 H 0.030375 4 H 0.008136 5 C 0.440208 6 C -0.056594 7 H -0.002760 8 H 0.002341 9 C 0.493060 10 H -0.042932 11 C -0.001993 12 H -0.007918 13 H -0.011286 14 H -0.013812 15 C -0.031067 16 H -0.004742 17 H 0.011218 18 H 0.014258 19 O -0.282422 20 O -0.159439 21 O -0.609256 22 H 0.248132 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.015004 5 C 0.440208 6 C -0.057014 9 C 0.450128 11 C -0.035009 15 C -0.010333 19 O -0.282422 20 O -0.159439 21 O -0.361124 Electronic spatial extent (au): = 1336.3306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1692 Y= -2.8967 Z= -1.4449 Tot= 3.2415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2660 YY= -56.7224 ZZ= -58.0936 XY= 3.0989 XZ= -2.5639 YZ= -0.9869 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7614 YY= 0.3049 ZZ= -1.0663 XY= 3.0989 XZ= -2.5639 YZ= -0.9869 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1233 YYY= 6.8442 ZZZ= 1.2032 XYY= 7.6236 XXY= -2.9322 XXZ= -2.1732 XZZ= -5.7236 YZZ= 0.8835 YYZ= 1.6056 XYZ= -2.4613 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.9312 YYYY= -381.6542 ZZZZ= -321.6444 XXXY= -9.5275 XXXZ= -0.2327 YYYX= 11.1192 YYYZ= 9.2369 ZZZX= 1.0850 ZZZY= -3.3825 XXYY= -243.5685 XXZZ= -233.3949 YYZZ= -115.8239 XXYZ= -6.2196 YYXZ= 0.0449 ZZXY= -5.8797 N-N= 5.128736105446D+02 E-N=-2.105878730244D+03 KE= 4.593285692950D+02 Exact polarizability: 93.992 0.431 88.383 -0.708 -2.540 82.498 Approx polarizability: 88.529 -1.174 99.700 -0.332 -4.010 93.081 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.38264 -0.13654 -0.12764 2 C(13) -0.00099 -1.10913 -0.39576 -0.36997 3 H(1) -0.00012 -0.53176 -0.18974 -0.17738 4 H(1) -0.00047 -2.11193 -0.75359 -0.70446 5 C(13) -0.00979 -11.00265 -3.92602 -3.67009 6 C(13) 0.00168 1.89073 0.67466 0.63068 7 H(1) -0.00045 -2.00406 -0.71510 -0.66848 8 H(1) -0.00022 -0.99528 -0.35514 -0.33199 9 C(13) -0.00045 -0.50713 -0.18096 -0.16916 10 H(1) 0.00023 1.04931 0.37442 0.35001 11 C(13) 0.00119 1.33742 0.47722 0.44612 12 H(1) -0.00003 -0.11510 -0.04107 -0.03839 13 H(1) 0.00003 0.11660 0.04161 0.03889 14 H(1) -0.00002 -0.08010 -0.02858 -0.02672 15 C(13) 0.00420 4.72473 1.68590 1.57600 16 H(1) -0.00026 -1.16548 -0.41587 -0.38876 17 H(1) -0.00035 -1.54796 -0.55235 -0.51634 18 H(1) -0.00013 -0.56357 -0.20109 -0.18799 19 O(17) 0.04192 -25.41372 -9.06825 -8.47710 20 O(17) 0.04016 -24.34383 -8.68648 -8.12023 21 O(17) 0.00050 -0.30036 -0.10718 -0.10019 22 H(1) -0.00001 -0.06561 -0.02341 -0.02188 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003744 0.004700 -0.000956 2 Atom -0.004140 0.007766 -0.003626 3 Atom -0.003341 0.002803 0.000538 4 Atom -0.002149 0.004214 -0.002065 5 Atom -0.006602 0.013609 -0.007007 6 Atom 0.005801 -0.003552 -0.002249 7 Atom -0.001508 0.003345 -0.001836 8 Atom 0.001067 0.000292 -0.001359 9 Atom 0.003911 -0.000418 -0.003494 10 Atom 0.001188 0.000624 -0.001813 11 Atom 0.003025 -0.001428 -0.001598 12 Atom 0.001025 -0.000186 -0.000839 13 Atom 0.001702 -0.000730 -0.000972 14 Atom 0.002663 -0.001391 -0.001272 15 Atom -0.006871 -0.000624 0.007495 16 Atom 0.002048 0.003090 -0.005137 17 Atom -0.003336 0.005331 -0.001995 18 Atom -0.006657 0.004486 0.002171 19 Atom 1.570624 -0.770000 -0.800624 20 Atom 2.657792 -1.354499 -1.303293 21 Atom 0.009922 -0.007683 -0.002239 22 Atom 0.012220 -0.006683 -0.005537 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002463 -0.001393 -0.005674 2 Atom -0.001007 0.000648 -0.005120 3 Atom -0.003102 0.002645 -0.006503 4 Atom -0.000915 0.000306 -0.001846 5 Atom -0.004154 -0.000256 0.003120 6 Atom -0.003946 -0.016310 0.000923 7 Atom -0.003126 -0.001912 0.003141 8 Atom -0.009809 -0.008723 0.006433 9 Atom -0.004095 0.000085 -0.000319 10 Atom -0.003082 0.000920 -0.000871 11 Atom -0.001375 -0.001464 0.000096 12 Atom -0.001418 -0.000724 0.000496 13 Atom -0.000895 0.000023 -0.000013 14 Atom -0.001037 -0.001394 0.000194 15 Atom 0.007171 0.014991 0.010014 16 Atom 0.007809 0.002027 0.002414 17 Atom 0.001070 0.000928 0.002950 18 Atom 0.004679 0.003783 0.008490 19 Atom 0.388239 0.478189 0.113030 20 Atom 0.657104 0.795543 0.152953 21 Atom 0.006023 -0.006633 -0.004348 22 Atom -0.000009 0.005288 -0.000972 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -2.423 -0.864 -0.808 -0.5467 0.5391 0.6407 1 H(1) Bbb -0.0043 -2.298 -0.820 -0.766 0.8081 0.1394 0.5722 Bcc 0.0088 4.720 1.684 1.574 0.2192 0.8306 -0.5119 Baa -0.0056 -0.756 -0.270 -0.252 -0.1720 0.3404 0.9244 2 C(13) Bbb -0.0042 -0.563 -0.201 -0.188 0.9815 0.1389 0.1315 Bcc 0.0098 1.319 0.471 0.440 -0.0836 0.9300 -0.3580 Baa -0.0049 -2.632 -0.939 -0.878 -0.0834 0.6214 0.7790 3 H(1) Bbb -0.0046 -2.469 -0.881 -0.823 0.9499 0.2859 -0.1265 Bcc 0.0096 5.101 1.820 1.701 -0.3013 0.7294 -0.6141 Baa -0.0026 -1.375 -0.491 -0.459 -0.1792 0.2355 0.9552 4 H(1) Bbb -0.0023 -1.212 -0.432 -0.404 0.9743 0.1771 0.1392 Bcc 0.0048 2.587 0.923 0.863 -0.1364 0.9556 -0.2612 Baa -0.0078 -1.045 -0.373 -0.349 -0.6609 -0.2324 0.7136 5 C(13) Bbb -0.0071 -0.951 -0.339 -0.317 0.7261 0.0423 0.6863 Bcc 0.0149 1.996 0.712 0.666 -0.1896 0.9717 0.1408 Baa -0.0153 -2.050 -0.732 -0.684 0.6224 0.1490 0.7684 6 C(13) Bbb -0.0039 -0.522 -0.186 -0.174 0.0334 0.9758 -0.2162 Bcc 0.0192 2.573 0.918 0.858 0.7820 -0.1603 -0.6023 Baa -0.0036 -1.928 -0.688 -0.643 0.5788 -0.1050 0.8087 7 H(1) Bbb -0.0029 -1.534 -0.547 -0.512 0.7018 0.5691 -0.4285 Bcc 0.0065 3.462 1.235 1.155 -0.4152 0.8156 0.4031 Baa -0.0098 -5.252 -1.874 -1.752 0.7690 0.4674 0.4362 8 H(1) Bbb -0.0070 -3.744 -1.336 -1.249 -0.0132 -0.6705 0.7418 Bcc 0.0169 8.996 3.210 3.001 0.6392 -0.5762 -0.5094 Baa -0.0036 -0.480 -0.171 -0.160 0.1433 0.2816 0.9488 9 C(13) Bbb -0.0028 -0.377 -0.134 -0.126 0.4967 0.8087 -0.3151 Bcc 0.0064 0.857 0.306 0.286 0.8560 -0.5164 0.0240 Baa -0.0022 -1.170 -0.418 -0.390 0.6331 0.7508 0.1885 10 H(1) Bbb -0.0021 -1.106 -0.394 -0.369 -0.2777 -0.0071 0.9606 Bcc 0.0043 2.276 0.812 0.759 0.7226 -0.6605 0.2040 Baa -0.0022 -0.296 -0.106 -0.099 0.3549 0.5312 0.7693 11 C(13) Bbb -0.0016 -0.214 -0.076 -0.071 0.0556 0.8094 -0.5846 Bcc 0.0038 0.510 0.182 0.170 0.9332 -0.2503 -0.2577 Baa -0.0011 -0.602 -0.215 -0.201 0.4303 0.8322 -0.3498 12 H(1) Bbb -0.0011 -0.579 -0.207 -0.193 0.4155 0.1614 0.8951 Bcc 0.0022 1.181 0.422 0.394 0.8014 -0.5305 -0.2764 Baa -0.0010 -0.547 -0.195 -0.182 0.3096 0.9457 0.0993 13 H(1) Bbb -0.0010 -0.518 -0.185 -0.173 -0.0391 -0.0917 0.9950 Bcc 0.0020 1.065 0.380 0.355 0.9501 -0.3119 0.0086 Baa -0.0018 -0.963 -0.343 -0.321 0.3624 0.5600 0.7450 14 H(1) Bbb -0.0015 -0.819 -0.292 -0.273 -0.0018 0.7998 -0.6003 Bcc 0.0033 1.781 0.636 0.594 0.9320 -0.2163 -0.2908 Baa -0.0164 -2.195 -0.783 -0.732 0.8570 -0.0653 -0.5112 15 C(13) Bbb -0.0069 -0.927 -0.331 -0.309 -0.1852 0.8867 -0.4237 Bcc 0.0233 3.122 1.114 1.041 0.4809 0.4578 0.7478 Baa -0.0058 -3.095 -1.104 -1.032 0.0882 -0.3324 0.9390 16 H(1) Bbb -0.0052 -2.778 -0.991 -0.927 0.7379 -0.6114 -0.2857 Bcc 0.0110 5.874 2.096 1.959 0.6691 0.7181 0.1914 Baa -0.0038 -2.049 -0.731 -0.684 0.8354 0.0776 -0.5442 17 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 0.5334 -0.3531 0.7686 Bcc 0.0065 3.493 1.247 1.165 0.1325 0.9324 0.3364 Baa -0.0085 -4.509 -1.609 -1.504 0.9568 -0.2575 -0.1350 18 H(1) Bbb -0.0052 -2.788 -0.995 -0.930 -0.0639 -0.6392 0.7664 Bcc 0.0137 7.297 2.604 2.434 0.2836 0.7247 0.6280 Baa -0.9110 65.917 23.521 21.988 -0.1061 -0.4276 0.8977 19 O(17) Bbb -0.8174 59.144 21.104 19.728 -0.2242 0.8898 0.3974 Bcc 1.7283 -125.061 -44.625 -41.716 0.9687 0.1592 0.1903 Baa -1.4842 107.395 38.321 35.823 0.0175 0.7243 -0.6893 20 O(17) Bbb -1.4338 103.748 37.020 34.607 -0.2439 0.6716 0.6996 Bcc 2.9180 -211.143 -75.341 -70.430 0.9696 0.1559 0.1884 Baa -0.0104 0.753 0.269 0.251 -0.1532 0.9186 0.3643 21 O(17) Bbb -0.0047 0.344 0.123 0.115 0.4827 -0.2521 0.8387 Bcc 0.0152 -1.097 -0.391 -0.366 0.8623 0.3044 -0.4047 Baa -0.0078 -4.155 -1.483 -1.386 -0.1945 0.6474 0.7369 22 H(1) Bbb -0.0059 -3.144 -1.122 -1.049 0.1818 0.7620 -0.6215 Bcc 0.0137 7.299 2.604 2.435 0.9639 -0.0131 0.2659 --------------------------------------------------------------------------------- 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 --- -10.0479 -3.1952 -0.0012 -0.0006 -0.0005 9.1532 Low frequencies --- 59.7417 81.4357 155.5328 Diagonal vibrational polarizability: 37.6145352 17.4912448 5.6709990 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 -- 59.7079 81.4238 155.5158 Red. masses -- 4.4969 5.1655 4.0170 Frc consts -- 0.0094 0.0202 0.0572 IR Inten -- 2.4990 0.4272 0.2002 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.15 -0.10 -0.03 0.11 0.09 -0.12 0.06 -0.02 2 6 -0.07 -0.12 -0.06 -0.05 0.00 0.05 -0.12 -0.08 -0.02 3 1 -0.11 -0.17 0.00 0.03 -0.04 0.00 -0.06 -0.24 0.01 4 1 -0.06 -0.11 -0.11 -0.16 -0.04 0.07 -0.29 -0.11 -0.08 5 6 -0.02 -0.04 -0.01 -0.03 -0.06 0.01 0.02 -0.02 0.02 6 6 -0.01 -0.04 0.03 -0.04 -0.14 0.00 0.03 -0.17 0.05 7 1 0.04 -0.08 0.11 -0.03 -0.23 0.14 0.04 -0.26 0.20 8 1 -0.02 -0.10 -0.04 -0.06 -0.25 -0.12 0.02 -0.28 -0.09 9 6 -0.02 0.09 0.04 -0.03 0.01 -0.02 0.04 0.00 0.03 10 1 -0.06 0.22 0.22 0.12 0.00 -0.06 0.13 0.04 0.08 11 6 0.00 -0.14 0.05 -0.07 0.26 -0.06 0.01 0.10 -0.01 12 1 0.00 -0.30 0.28 0.02 0.34 -0.16 0.10 0.08 0.03 13 1 -0.02 0.00 0.06 -0.05 0.32 -0.10 0.02 0.23 -0.03 14 1 0.03 -0.30 -0.17 -0.22 0.32 0.03 -0.11 0.06 -0.05 15 6 0.00 0.03 -0.07 -0.06 -0.03 0.04 -0.03 0.20 -0.01 16 1 -0.01 -0.02 -0.08 -0.05 0.00 0.07 -0.01 0.37 -0.02 17 1 0.01 0.05 -0.16 -0.10 -0.03 0.03 -0.21 0.18 -0.02 18 1 0.02 0.11 -0.01 -0.07 -0.02 0.05 0.10 0.20 0.00 19 8 -0.04 -0.08 0.07 0.02 -0.02 -0.04 0.27 0.01 0.05 20 8 0.16 0.01 0.16 0.40 0.00 -0.01 -0.17 -0.10 -0.07 21 8 0.00 0.28 -0.20 -0.16 -0.04 0.03 -0.03 0.05 -0.03 22 1 0.00 0.18 -0.36 -0.15 -0.02 0.05 -0.03 0.02 -0.07 4 5 6 A A A Frequencies -- 173.8084 228.4079 243.0804 Red. masses -- 3.4371 1.0235 1.0838 Frc consts -- 0.0612 0.0315 0.0377 IR Inten -- 1.4191 0.0412 0.0022 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.17 -0.01 -0.06 -0.28 -0.16 0.01 0.05 0.02 2 6 0.20 -0.01 -0.05 0.00 -0.01 -0.01 0.00 0.02 0.01 3 1 0.17 0.08 -0.08 -0.20 0.17 0.09 0.02 0.02 -0.01 4 1 0.35 0.03 -0.08 0.32 0.06 0.03 -0.02 0.01 0.02 5 6 0.04 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 0.01 -0.14 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 -0.03 0.01 -0.15 -0.01 0.00 0.00 0.00 0.02 -0.04 8 1 -0.01 0.03 -0.11 0.00 0.00 0.01 0.01 0.03 0.02 9 6 -0.08 -0.01 -0.05 -0.01 0.00 0.00 0.01 -0.02 -0.01 10 1 -0.17 -0.01 -0.03 0.00 0.00 0.01 0.03 -0.03 -0.03 11 6 0.07 -0.04 0.17 -0.02 0.00 -0.01 0.00 0.00 -0.02 12 1 0.18 -0.07 0.22 -0.04 0.02 -0.03 0.30 -0.26 0.39 13 1 -0.05 -0.03 0.35 0.00 -0.02 -0.03 -0.04 0.56 -0.02 14 1 0.20 -0.07 0.14 -0.02 0.02 0.01 -0.25 -0.30 -0.42 15 6 -0.10 0.04 0.12 0.00 0.00 -0.01 0.02 -0.01 -0.01 16 1 -0.03 0.05 0.27 -0.01 0.45 -0.16 0.01 0.03 -0.04 17 1 -0.17 0.04 0.09 -0.26 -0.14 0.39 0.01 -0.02 0.02 18 1 -0.23 0.05 0.12 0.28 -0.34 -0.23 0.05 -0.04 -0.03 19 8 0.11 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 20 8 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 0.02 0.02 21 8 -0.21 -0.01 -0.05 0.00 0.00 0.00 -0.02 -0.04 0.02 22 1 -0.11 0.00 -0.10 0.01 0.00 0.00 -0.07 -0.04 0.05 7 8 9 A A A Frequencies -- 254.9692 272.6905 314.6717 Red. masses -- 1.6291 1.7916 2.6722 Frc consts -- 0.0624 0.0785 0.1559 IR Inten -- 1.2650 3.1248 0.1236 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.49 -0.18 -0.09 -0.17 -0.13 -0.19 -0.15 -0.17 2 6 0.04 -0.07 -0.03 -0.01 0.09 0.07 -0.12 0.02 0.01 3 1 -0.20 0.14 0.09 -0.26 0.41 0.15 -0.31 0.18 0.11 4 1 0.48 0.05 -0.06 0.38 0.15 0.25 0.12 0.06 0.10 5 6 -0.02 0.00 0.01 0.02 0.00 0.01 -0.05 -0.02 -0.01 6 6 -0.02 0.02 0.04 0.01 -0.09 0.00 0.01 -0.05 -0.02 7 1 0.02 0.02 0.05 -0.03 -0.13 0.07 -0.02 -0.07 0.01 8 1 0.00 0.01 0.03 0.02 -0.13 -0.05 -0.01 -0.08 -0.06 9 6 -0.02 0.02 0.05 0.00 -0.05 -0.02 0.09 -0.03 -0.07 10 1 -0.01 0.02 0.04 0.03 -0.03 0.01 0.09 -0.04 -0.07 11 6 -0.07 -0.01 -0.03 -0.01 0.00 -0.02 0.20 0.09 0.07 12 1 -0.08 -0.08 0.07 -0.03 0.06 -0.10 0.44 0.11 0.06 13 1 -0.03 0.11 -0.10 0.01 -0.06 -0.04 0.07 0.19 0.25 14 1 -0.16 -0.09 -0.13 -0.02 0.06 0.05 0.21 0.11 0.10 15 6 -0.05 0.05 0.02 0.10 0.01 -0.08 -0.14 0.02 0.06 16 1 -0.02 -0.18 0.14 0.05 -0.25 -0.11 -0.07 0.01 0.20 17 1 0.05 0.14 -0.22 0.29 0.09 -0.30 -0.19 0.04 -0.02 18 1 -0.21 0.26 0.17 0.05 0.20 0.05 -0.25 0.08 0.10 19 8 0.01 0.02 -0.02 0.02 0.00 0.03 -0.11 -0.02 -0.02 20 8 0.04 -0.05 -0.09 -0.04 0.05 0.07 -0.01 0.01 0.02 21 8 0.06 0.02 0.07 -0.09 -0.03 -0.05 0.12 -0.03 -0.06 22 1 0.04 0.03 0.10 -0.03 -0.04 -0.11 0.16 -0.03 -0.08 10 11 12 A A A Frequencies -- 344.8058 365.2147 377.3002 Red. masses -- 2.7726 2.9314 1.0746 Frc consts -- 0.1942 0.2304 0.0901 IR Inten -- 0.2277 9.6068 129.5960 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 0.03 0.25 -0.13 -0.06 -0.02 -0.05 -0.02 -0.03 2 6 0.17 -0.01 0.03 -0.08 -0.05 0.10 -0.03 0.00 0.02 3 1 0.35 -0.04 -0.12 -0.16 -0.08 0.20 -0.07 0.02 0.04 4 1 0.09 -0.01 -0.04 -0.06 -0.04 0.10 0.01 0.00 0.04 5 6 0.00 0.01 0.04 0.03 0.01 0.12 0.00 -0.01 0.01 6 6 0.02 -0.08 0.06 -0.03 0.16 -0.01 0.00 0.03 -0.01 7 1 -0.05 -0.16 0.18 -0.09 0.34 -0.31 0.01 0.06 -0.05 8 1 0.08 -0.18 -0.04 -0.12 0.38 0.23 -0.02 0.06 0.03 9 6 0.04 -0.05 0.03 -0.02 -0.01 -0.09 0.01 0.01 -0.02 10 1 0.11 -0.02 0.05 -0.07 -0.03 -0.12 0.00 -0.01 -0.04 11 6 0.02 -0.01 -0.01 0.05 0.00 0.00 0.02 -0.01 -0.01 12 1 0.00 0.02 -0.05 0.12 0.00 0.01 0.01 -0.02 -0.01 13 1 0.04 -0.02 -0.04 -0.01 0.01 0.09 0.01 -0.06 0.02 14 1 -0.01 0.02 0.02 0.11 0.00 -0.01 0.08 0.00 0.01 15 6 0.01 0.19 -0.05 0.11 0.09 0.01 0.00 0.00 0.01 16 1 0.00 0.41 -0.12 0.05 0.09 -0.10 0.00 0.00 0.01 17 1 -0.21 0.19 -0.11 0.11 0.11 -0.06 0.01 0.01 -0.01 18 1 0.23 0.26 0.01 0.25 0.16 0.07 0.01 0.01 0.01 19 8 -0.22 -0.02 -0.02 -0.03 0.00 0.06 0.02 0.00 0.01 20 8 -0.01 -0.04 -0.03 0.06 -0.17 -0.09 0.01 -0.01 -0.01 21 8 -0.02 -0.01 -0.02 -0.10 -0.04 -0.07 0.02 0.01 -0.02 22 1 -0.22 -0.08 -0.03 0.30 0.03 -0.16 -0.94 -0.17 0.22 13 14 15 A A A Frequencies -- 384.4221 446.5906 482.4188 Red. masses -- 2.9839 2.7457 1.9081 Frc consts -- 0.2598 0.3226 0.2616 IR Inten -- 3.9744 14.0481 3.8510 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.34 0.15 -0.15 0.11 -0.21 0.01 -0.06 0.04 2 6 0.04 0.16 0.08 -0.07 0.04 -0.02 0.00 -0.01 0.02 3 1 0.07 0.44 -0.10 -0.19 0.07 0.07 0.01 -0.03 0.02 4 1 0.03 0.08 0.43 -0.08 0.01 0.10 0.02 0.00 -0.04 5 6 -0.03 -0.10 -0.09 0.10 -0.02 -0.05 -0.04 0.04 0.04 6 6 -0.03 0.05 -0.07 0.14 0.02 -0.01 -0.07 -0.03 -0.05 7 1 0.10 0.10 -0.14 0.18 0.05 -0.06 -0.06 -0.27 0.33 8 1 -0.08 0.11 0.00 0.15 0.06 0.03 -0.19 -0.32 -0.37 9 6 -0.05 0.06 0.00 0.12 0.07 0.03 -0.01 0.16 -0.12 10 1 -0.11 0.04 -0.03 0.16 0.07 0.03 -0.03 0.10 -0.19 11 6 -0.04 0.00 0.03 0.06 -0.07 -0.13 0.09 -0.04 -0.03 12 1 -0.05 -0.02 0.06 -0.26 -0.15 -0.05 -0.02 -0.16 0.12 13 1 -0.06 0.00 0.05 0.22 -0.22 -0.33 0.02 -0.17 0.08 14 1 0.00 -0.02 0.00 0.10 -0.15 -0.23 0.37 -0.13 -0.17 15 6 -0.10 0.06 -0.11 -0.04 0.04 0.10 0.03 -0.01 -0.03 16 1 -0.08 0.19 -0.10 0.09 0.13 0.32 -0.03 -0.05 -0.13 17 1 -0.26 0.07 -0.20 -0.21 0.03 0.06 0.11 -0.01 0.00 18 1 0.00 0.13 -0.06 -0.19 0.06 0.11 0.09 -0.03 -0.04 19 8 0.07 -0.16 0.00 -0.05 -0.07 -0.04 -0.01 0.02 0.04 20 8 0.02 -0.13 0.05 -0.01 -0.01 0.03 0.00 -0.02 -0.01 21 8 0.08 0.03 0.06 -0.16 0.02 0.09 -0.01 -0.01 0.10 22 1 0.10 0.08 0.13 0.04 0.06 0.05 0.08 0.13 0.29 16 17 18 A A A Frequencies -- 553.4610 568.5493 768.8490 Red. masses -- 3.0620 3.7355 4.7622 Frc consts -- 0.5526 0.7114 1.6586 IR Inten -- 3.7488 2.2543 4.6363 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.19 -0.34 0.11 0.01 0.07 0.04 -0.13 0.04 2 6 -0.03 0.12 -0.14 0.02 0.13 -0.13 -0.01 0.09 -0.07 3 1 -0.15 0.03 0.02 0.13 0.17 -0.26 0.08 -0.05 -0.09 4 1 -0.10 0.10 -0.14 0.09 0.17 -0.23 0.07 0.19 -0.42 5 6 0.11 0.15 -0.03 -0.15 0.16 -0.01 -0.06 0.11 0.05 6 6 0.03 0.00 -0.09 0.00 0.04 0.12 -0.16 0.03 0.24 7 1 -0.05 -0.21 0.23 -0.13 0.05 0.09 -0.23 0.08 0.16 8 1 0.14 -0.24 -0.34 0.17 0.05 0.13 -0.21 0.07 0.28 9 6 -0.08 -0.02 -0.01 0.11 -0.05 0.06 -0.03 0.02 -0.04 10 1 -0.19 -0.04 -0.01 0.22 -0.02 0.09 0.13 0.01 -0.06 11 6 -0.12 0.02 0.06 0.11 -0.01 -0.06 0.04 0.01 -0.04 12 1 -0.02 0.05 0.02 0.07 0.00 -0.08 0.15 -0.03 0.02 13 1 -0.14 0.10 0.07 0.17 -0.01 -0.14 -0.11 -0.05 0.18 14 1 -0.20 0.04 0.10 0.05 0.00 -0.05 0.26 0.00 -0.05 15 6 0.12 0.04 0.11 -0.12 -0.06 -0.09 0.10 0.05 0.10 16 1 0.17 -0.02 0.23 -0.18 -0.26 -0.16 0.09 0.04 0.08 17 1 0.19 0.02 0.22 0.17 -0.09 0.10 0.15 0.06 0.11 18 1 -0.06 -0.05 0.05 -0.23 -0.23 -0.21 0.13 0.08 0.12 19 8 -0.07 -0.07 0.07 0.03 0.02 0.16 0.09 -0.27 -0.24 20 8 0.01 -0.14 0.02 0.04 -0.16 -0.01 -0.02 0.05 0.06 21 8 0.06 -0.01 -0.02 -0.08 0.00 -0.02 -0.02 -0.02 -0.02 22 1 -0.07 -0.03 0.03 -0.07 -0.07 -0.14 -0.02 0.00 0.01 19 20 21 A A A Frequencies -- 831.0339 854.8383 908.3214 Red. masses -- 2.7528 2.6712 1.7358 Frc consts -- 1.1201 1.1501 0.8438 IR Inten -- 1.8581 4.9559 6.4218 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.22 0.17 -0.02 0.07 -0.06 0.02 -0.16 0.15 2 6 0.00 -0.06 0.19 0.02 -0.03 0.03 -0.03 0.03 0.02 3 1 -0.01 -0.30 0.33 -0.04 0.00 0.06 0.06 -0.06 -0.03 4 1 -0.03 -0.01 -0.09 -0.03 -0.07 0.15 0.06 0.10 -0.20 5 6 -0.03 0.19 0.04 0.07 -0.01 -0.02 -0.04 0.04 0.02 6 6 0.08 0.10 -0.12 0.10 0.15 0.20 0.08 -0.12 -0.05 7 1 -0.01 -0.10 0.19 0.19 -0.07 0.56 0.11 0.09 -0.36 8 1 0.24 -0.10 -0.35 0.12 -0.14 -0.12 0.10 0.13 0.21 9 6 0.03 -0.03 0.04 -0.01 0.09 -0.05 0.06 0.06 -0.04 10 1 -0.17 -0.05 0.03 0.05 -0.01 -0.18 0.31 0.05 -0.07 11 6 0.01 -0.02 0.02 -0.10 0.03 0.03 -0.10 0.07 0.07 12 1 -0.04 0.05 -0.08 -0.10 -0.07 0.17 -0.41 -0.14 0.33 13 1 0.15 0.09 -0.19 -0.24 -0.08 0.24 -0.11 -0.19 0.10 14 1 -0.26 0.01 0.06 0.18 -0.02 -0.04 0.20 -0.09 -0.15 15 6 -0.09 0.02 -0.06 -0.05 -0.04 -0.08 -0.02 0.03 0.01 16 1 -0.18 -0.12 -0.19 0.07 0.06 0.15 -0.09 -0.09 -0.11 17 1 0.13 0.01 0.06 -0.26 -0.06 -0.10 0.16 0.02 0.09 18 1 -0.10 -0.09 -0.14 -0.24 -0.02 -0.07 0.02 -0.05 -0.04 19 8 0.03 -0.12 -0.08 0.01 0.01 0.01 -0.01 -0.01 0.00 20 8 -0.01 0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 21 8 -0.01 0.00 0.00 -0.02 -0.13 -0.12 0.02 -0.04 -0.04 22 1 -0.04 -0.05 -0.07 0.01 -0.07 -0.04 0.02 0.01 0.06 22 23 24 A A A Frequencies -- 953.8298 964.2731 996.6892 Red. masses -- 1.4298 1.7817 1.6314 Frc consts -- 0.7664 0.9761 0.9548 IR Inten -- 0.8244 2.6262 0.7695 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.01 -0.34 0.03 0.02 0.07 0.06 -0.18 0.25 2 6 0.05 0.11 -0.01 -0.03 0.00 -0.05 -0.07 0.04 -0.03 3 1 -0.07 -0.29 0.31 0.03 0.16 -0.20 0.12 0.07 -0.22 4 1 -0.10 0.14 -0.39 0.04 -0.01 0.06 0.10 0.12 -0.20 5 6 0.05 -0.01 0.07 -0.07 -0.07 0.01 -0.09 -0.06 0.02 6 6 -0.01 -0.01 -0.01 -0.05 0.08 -0.04 0.14 0.03 -0.01 7 1 -0.06 0.00 -0.03 -0.03 -0.05 0.18 0.47 -0.02 0.10 8 1 -0.05 0.01 0.01 -0.19 -0.08 -0.21 0.15 -0.03 -0.07 9 6 0.01 0.00 0.00 0.07 0.05 0.06 -0.04 0.03 -0.02 10 1 0.00 0.00 0.00 -0.10 -0.04 -0.03 -0.17 0.03 0.00 11 6 0.00 0.00 0.01 0.04 0.04 0.11 -0.02 -0.06 -0.05 12 1 -0.05 0.00 0.02 -0.45 -0.02 0.12 0.30 0.07 -0.18 13 1 0.03 0.00 -0.03 0.38 -0.01 -0.39 -0.15 0.10 0.12 14 1 -0.02 -0.01 0.00 -0.25 -0.09 -0.06 -0.06 0.08 0.13 15 6 -0.07 -0.11 -0.01 0.03 -0.01 0.07 -0.01 -0.02 0.09 16 1 -0.13 0.13 -0.20 -0.03 0.05 -0.08 -0.13 0.02 -0.19 17 1 -0.31 -0.02 -0.38 0.02 0.03 -0.05 0.06 0.04 -0.08 18 1 0.26 0.19 0.19 0.25 0.09 0.15 0.33 0.10 0.17 19 8 0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 20 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.07 -0.07 -0.01 -0.01 -0.01 22 1 -0.01 0.00 0.00 -0.02 -0.12 -0.12 0.02 0.05 0.08 25 26 27 A A A Frequencies -- 1028.6891 1067.9130 1108.1703 Red. masses -- 1.2836 1.6808 2.3922 Frc consts -- 0.8003 1.1294 1.7308 IR Inten -- 0.7892 35.8677 9.2592 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.30 0.33 -0.03 0.07 -0.18 -0.01 -0.12 0.01 2 6 -0.07 0.05 0.04 0.05 0.02 0.00 0.01 0.03 0.05 3 1 0.15 -0.08 -0.10 -0.05 -0.09 0.14 0.01 -0.17 0.15 4 1 0.12 0.17 -0.32 -0.05 0.00 -0.04 -0.03 0.07 -0.17 5 6 0.01 0.00 0.00 0.04 -0.02 0.01 -0.02 -0.02 -0.07 6 6 0.00 -0.02 -0.01 0.01 -0.08 0.06 -0.02 -0.01 -0.03 7 1 -0.02 0.01 -0.05 0.25 0.05 -0.11 0.32 0.00 0.00 8 1 -0.15 0.01 0.02 -0.20 0.07 0.22 0.16 0.01 -0.01 9 6 0.00 0.02 -0.03 -0.07 0.12 0.00 -0.20 0.00 0.19 10 1 -0.12 0.02 -0.01 -0.28 0.18 0.12 -0.18 -0.09 0.08 11 6 0.02 -0.02 0.03 0.06 -0.04 0.03 0.09 0.11 -0.10 12 1 -0.04 0.04 -0.05 0.02 0.10 -0.17 -0.03 -0.09 0.14 13 1 0.11 0.05 -0.11 0.22 0.13 -0.22 0.10 -0.17 -0.07 14 1 -0.17 0.00 0.05 -0.28 0.01 0.10 0.53 -0.06 -0.35 15 6 0.07 -0.03 -0.08 -0.05 0.07 -0.02 0.03 0.01 0.00 16 1 0.32 0.15 0.39 -0.10 -0.16 -0.07 0.08 0.03 0.09 17 1 -0.32 -0.08 -0.06 0.23 0.03 0.19 0.01 0.00 0.04 18 1 -0.30 0.03 -0.04 -0.12 -0.15 -0.17 -0.02 0.00 -0.01 19 8 0.00 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.01 20 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 21 8 0.00 0.00 0.00 0.00 -0.07 -0.07 0.03 -0.05 -0.03 22 1 0.00 0.04 0.07 0.03 0.16 0.33 -0.02 -0.19 -0.25 28 29 30 A A A Frequencies -- 1147.3178 1176.5870 1230.1645 Red. masses -- 1.5242 2.3407 2.4574 Frc consts -- 1.1821 1.9092 2.1911 IR Inten -- 69.9926 17.9228 21.0204 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.11 0.06 -0.04 -0.09 -0.08 0.08 0.07 0.28 2 6 0.00 -0.07 -0.01 0.02 0.03 0.05 -0.09 -0.03 -0.07 3 1 -0.05 0.14 -0.07 0.00 -0.18 0.19 0.08 0.22 -0.34 4 1 0.01 -0.12 0.27 -0.07 0.04 -0.13 0.23 0.02 0.10 5 6 -0.04 0.13 -0.01 -0.05 -0.05 -0.09 0.21 0.06 0.16 6 6 0.01 -0.04 -0.01 -0.11 0.04 -0.08 0.00 -0.01 -0.07 7 1 -0.25 0.01 -0.11 -0.04 0.00 -0.02 -0.14 -0.02 -0.06 8 1 0.44 0.07 0.10 -0.07 -0.03 -0.16 -0.50 0.02 -0.02 9 6 -0.06 0.05 0.03 0.14 0.11 0.15 0.01 0.06 0.15 10 1 0.04 0.22 0.25 0.48 0.25 0.31 -0.07 0.05 0.14 11 6 0.03 0.00 -0.01 -0.07 -0.08 -0.04 -0.02 0.00 -0.06 12 1 0.01 0.02 -0.03 0.32 0.01 -0.10 0.19 -0.02 -0.01 13 1 0.05 0.02 -0.05 -0.26 0.11 0.24 -0.13 0.01 0.11 14 1 0.01 0.00 -0.01 0.01 0.13 0.23 0.19 0.06 0.01 15 6 0.03 -0.08 0.01 0.04 0.02 0.01 -0.07 -0.02 -0.03 16 1 0.07 0.18 0.03 0.09 0.01 0.09 -0.15 -0.06 -0.19 17 1 -0.24 -0.04 -0.22 0.05 0.01 0.07 -0.09 -0.01 -0.12 18 1 0.11 0.17 0.19 0.00 0.00 0.00 -0.08 -0.05 -0.06 19 8 0.01 -0.02 0.02 0.00 0.02 0.00 -0.01 -0.04 0.01 20 8 0.00 0.01 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.03 21 8 0.00 -0.04 -0.05 -0.02 -0.08 -0.05 0.01 -0.04 -0.02 22 1 0.04 0.22 0.39 0.00 0.01 0.10 -0.03 -0.14 -0.16 31 32 33 A A A Frequencies -- 1246.1508 1287.0851 1311.3332 Red. masses -- 1.8105 4.2642 3.4069 Frc consts -- 1.6565 4.1620 3.4518 IR Inten -- 9.8969 0.3415 19.3549 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.18 0.19 0.06 0.00 0.17 -0.04 0.25 -0.27 2 6 -0.07 0.03 0.03 -0.01 -0.07 0.00 0.06 -0.01 -0.07 3 1 0.14 -0.07 -0.12 -0.06 -0.03 0.05 -0.09 0.23 -0.06 4 1 0.11 0.10 -0.13 0.04 -0.12 0.29 -0.11 -0.03 -0.09 5 6 0.14 -0.09 -0.06 0.03 0.17 -0.10 -0.14 -0.08 0.29 6 6 -0.01 0.06 0.02 -0.02 -0.07 0.04 0.07 0.04 -0.09 7 1 -0.54 -0.04 0.12 0.23 0.07 -0.16 0.05 -0.07 0.08 8 1 0.28 -0.02 -0.06 -0.22 0.00 0.10 0.05 0.01 -0.11 9 6 -0.04 -0.06 -0.01 0.02 0.09 0.00 0.00 -0.07 0.03 10 1 0.08 0.10 0.20 -0.13 -0.11 -0.27 -0.02 0.11 0.30 11 6 0.02 0.03 0.00 0.00 -0.04 0.01 -0.01 0.04 -0.03 12 1 -0.07 -0.02 0.05 0.05 0.03 -0.08 0.01 -0.05 0.09 13 1 0.04 -0.05 -0.03 0.00 0.08 -0.01 -0.05 -0.10 0.04 14 1 0.04 -0.02 -0.07 -0.07 0.02 0.07 0.12 0.01 -0.06 15 6 -0.05 0.03 0.03 -0.01 -0.06 0.04 0.05 0.03 -0.08 16 1 -0.16 -0.13 -0.16 -0.05 0.16 -0.11 0.13 -0.12 0.16 17 1 0.15 0.05 0.00 -0.06 0.01 -0.20 -0.22 -0.08 0.20 18 1 0.12 -0.10 -0.06 0.12 0.08 0.13 -0.33 -0.01 -0.11 19 8 0.00 0.07 -0.06 0.00 0.20 -0.20 0.02 0.09 -0.15 20 8 0.00 -0.06 0.06 -0.01 -0.20 0.21 -0.01 -0.07 0.11 21 8 0.00 0.01 -0.03 0.01 -0.01 0.03 0.00 0.00 -0.03 22 1 0.04 0.25 0.37 -0.07 -0.27 -0.39 0.03 0.19 0.30 34 35 36 A A A Frequencies -- 1348.8008 1356.4244 1408.6711 Red. masses -- 1.3358 1.3983 1.2832 Frc consts -- 1.4318 1.5158 1.5002 IR Inten -- 1.6928 9.0706 16.7476 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.08 -0.02 0.04 -0.03 0.09 0.11 -0.18 0.20 2 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 -0.08 3 1 0.06 0.05 -0.11 -0.04 -0.04 0.06 -0.07 -0.28 0.17 4 1 0.11 0.04 -0.05 0.00 -0.03 0.09 -0.01 -0.05 0.36 5 6 0.06 0.01 0.05 0.02 0.07 -0.05 0.00 -0.01 0.03 6 6 -0.09 0.02 -0.02 -0.03 0.02 0.01 0.03 0.01 -0.01 7 1 0.49 0.01 0.07 0.53 0.02 0.06 -0.08 -0.03 0.04 8 1 0.25 0.01 -0.04 -0.50 -0.04 -0.05 -0.09 0.03 0.01 9 6 -0.08 -0.01 -0.03 0.04 -0.14 -0.01 -0.03 0.00 0.01 10 1 0.73 0.01 -0.08 -0.01 0.05 0.27 0.16 -0.03 -0.05 11 6 0.02 -0.03 0.05 0.00 0.05 -0.01 -0.03 -0.01 0.02 12 1 0.02 0.08 -0.12 -0.04 -0.08 0.15 0.13 0.07 -0.07 13 1 0.14 0.05 -0.14 -0.03 -0.19 0.05 0.08 0.00 -0.13 14 1 -0.09 -0.07 0.00 -0.01 0.00 -0.06 0.11 -0.06 -0.05 15 6 -0.01 0.00 -0.01 -0.01 -0.02 0.01 -0.07 -0.03 -0.08 16 1 -0.02 0.00 -0.03 -0.01 0.12 -0.03 0.15 0.11 0.33 17 1 -0.03 0.00 -0.03 0.05 0.02 -0.08 0.31 -0.09 0.31 18 1 -0.05 -0.03 -0.03 0.03 0.02 0.04 0.28 0.27 0.15 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.01 -0.01 0.02 -0.03 0.00 0.00 0.00 22 1 0.00 -0.02 -0.04 0.04 0.27 0.39 0.00 0.02 0.03 37 38 39 A A A Frequencies -- 1413.1836 1416.3440 1430.8485 Red. masses -- 1.3738 1.3636 1.3210 Frc consts -- 1.6164 1.6117 1.5934 IR Inten -- 7.2324 22.6064 10.3551 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.11 0.00 -0.04 0.09 -0.06 0.14 -0.26 0.25 2 6 -0.02 -0.01 0.01 0.00 -0.02 0.03 -0.01 0.07 -0.09 3 1 0.03 0.06 -0.08 0.03 0.12 -0.08 -0.07 -0.35 0.20 4 1 0.10 0.05 -0.11 0.02 0.03 -0.16 -0.02 -0.06 0.44 5 6 0.05 -0.01 0.04 0.02 0.00 0.00 0.01 -0.02 0.04 6 6 -0.11 -0.01 0.01 -0.06 -0.01 0.01 -0.07 0.00 -0.01 7 1 0.26 0.05 -0.06 0.12 0.03 -0.03 0.17 -0.01 0.03 8 1 0.44 -0.04 -0.03 0.20 -0.02 0.00 0.33 0.03 0.03 9 6 0.07 0.01 -0.03 0.08 0.00 -0.02 0.05 0.00 -0.02 10 1 -0.37 0.12 0.17 -0.32 -0.01 0.01 -0.19 0.06 0.07 11 6 0.04 0.01 -0.04 -0.12 0.01 0.06 -0.01 0.00 0.00 12 1 -0.24 -0.13 0.14 0.48 0.16 -0.09 0.00 -0.01 0.03 13 1 -0.15 0.01 0.22 0.23 -0.07 -0.42 -0.01 0.00 -0.01 14 1 -0.17 0.11 0.11 0.45 -0.12 -0.15 0.03 0.02 0.01 15 6 -0.06 -0.02 -0.06 -0.01 0.00 0.00 0.05 0.03 0.03 16 1 0.10 0.08 0.23 0.01 0.02 0.03 -0.09 -0.19 -0.18 17 1 0.23 -0.05 0.18 0.04 0.00 -0.01 -0.30 0.04 -0.14 18 1 0.20 0.16 0.08 0.03 0.00 0.00 -0.18 -0.19 -0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 22 1 -0.01 -0.08 -0.10 0.00 0.03 0.05 -0.01 -0.03 -0.04 40 41 42 A A A Frequencies -- 1435.0243 1476.2986 1487.7458 Red. masses -- 1.2017 1.0774 1.0674 Frc consts -- 1.4580 1.3835 1.3920 IR Inten -- 42.8618 0.7285 1.8345 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.03 -0.01 -0.18 -0.03 -0.03 0.37 -0.02 2 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.03 -0.02 0.01 3 1 -0.03 0.01 0.03 -0.01 0.17 -0.06 0.06 -0.25 0.06 4 1 -0.02 0.00 -0.02 -0.24 -0.06 -0.03 0.45 0.11 -0.01 5 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.04 6 6 0.04 0.02 0.02 -0.01 -0.01 -0.07 0.00 -0.01 -0.03 7 1 -0.04 0.06 -0.05 0.02 -0.31 0.45 0.01 -0.16 0.24 8 1 -0.13 -0.07 -0.09 0.01 0.41 0.42 -0.05 0.22 0.23 9 6 -0.03 -0.01 -0.09 0.02 0.00 -0.01 0.02 0.00 0.00 10 1 0.05 0.53 0.62 -0.05 0.04 0.04 -0.06 0.00 0.01 11 6 0.00 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 12 1 -0.02 0.12 -0.13 -0.07 0.08 -0.11 -0.04 0.12 -0.16 13 1 0.01 -0.02 0.00 -0.05 0.04 0.08 -0.07 -0.02 0.11 14 1 0.03 -0.13 -0.17 0.00 -0.07 -0.09 -0.03 -0.13 -0.17 15 6 0.00 0.00 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 16 1 -0.01 0.01 -0.01 0.07 0.14 0.14 -0.06 -0.26 -0.10 17 1 0.01 0.01 -0.01 0.15 0.07 -0.22 -0.25 -0.10 0.27 18 1 0.00 0.00 0.00 0.06 -0.17 -0.10 0.04 0.20 0.13 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 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 -0.27 -0.34 -0.01 -0.03 -0.04 0.00 0.00 0.01 43 44 45 A A A Frequencies -- 1497.4814 1498.3783 1501.3673 Red. masses -- 1.0622 1.0560 1.0566 Frc consts -- 1.4034 1.3968 1.4033 IR Inten -- 4.1904 2.6843 6.9986 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.28 0.12 0.10 0.22 0.21 -0.05 0.22 -0.10 2 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.02 -0.02 0.01 -0.01 3 1 -0.12 -0.08 0.14 -0.22 0.02 0.18 0.14 -0.29 0.00 4 1 0.23 0.06 -0.08 0.10 0.04 -0.11 0.36 0.08 0.11 5 6 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.02 0.02 6 6 0.02 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 7 1 -0.04 -0.07 0.11 0.01 0.10 -0.15 -0.03 -0.01 0.01 8 1 -0.04 0.09 0.10 0.00 -0.13 -0.14 0.02 0.00 0.00 9 6 -0.03 0.01 -0.03 0.01 -0.01 0.03 0.00 -0.01 0.00 10 1 0.08 0.08 0.05 -0.02 -0.09 -0.07 -0.04 0.00 0.02 11 6 -0.02 0.01 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 12 1 0.20 -0.25 0.36 -0.19 0.20 -0.30 -0.13 -0.01 -0.02 13 1 0.15 -0.15 -0.22 -0.11 0.17 0.17 0.00 0.22 -0.03 14 1 -0.06 0.24 0.30 0.08 -0.19 -0.23 0.18 0.04 0.06 15 6 -0.02 0.02 0.01 -0.02 0.02 0.01 0.00 -0.03 0.02 16 1 0.08 -0.12 0.23 0.10 -0.10 0.27 0.02 0.50 -0.09 17 1 -0.03 0.07 -0.21 0.00 0.09 -0.27 0.37 0.08 -0.20 18 1 0.25 -0.22 -0.15 0.26 -0.28 -0.19 -0.34 -0.09 -0.05 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 -0.06 -0.08 0.01 0.06 0.08 0.00 0.01 0.01 46 47 48 A A A Frequencies -- 1503.3908 1526.3081 3042.1851 Red. masses -- 1.0556 1.0535 1.0379 Frc consts -- 1.4058 1.4460 5.6592 IR Inten -- 4.2016 11.0986 13.4251 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.03 0.05 -0.21 -0.17 -0.43 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 -0.02 0.02 0.03 0.00 0.00 0.00 3 1 -0.06 0.09 0.02 0.46 -0.21 -0.31 0.00 0.00 0.00 4 1 -0.08 -0.02 -0.06 0.08 -0.02 0.28 0.00 0.00 0.00 5 6 0.01 0.01 -0.02 -0.02 0.03 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 7 1 0.06 -0.03 0.06 0.03 0.04 -0.06 0.00 -0.08 -0.05 8 1 -0.08 0.03 0.04 -0.07 -0.05 -0.05 0.00 0.06 -0.05 9 6 -0.01 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.03 0.08 -0.03 0.01 0.04 0.00 0.06 -0.04 11 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.03 0.01 -0.04 12 1 -0.34 -0.08 0.04 -0.03 0.01 -0.02 -0.03 0.45 0.31 13 1 0.05 0.62 -0.15 -0.01 0.05 0.01 -0.35 -0.02 -0.26 14 1 0.48 0.18 0.26 0.05 -0.01 -0.01 0.02 -0.57 0.41 15 6 0.00 0.01 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 16 1 -0.03 -0.17 -0.02 0.08 -0.21 0.24 0.00 0.00 0.00 17 1 -0.14 -0.05 0.12 -0.12 0.04 -0.14 0.00 0.00 0.00 18 1 0.08 0.09 0.05 0.30 -0.16 -0.11 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 0.00 0.00 0.00 22 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3053.6028 3058.2904 3062.2206 Red. masses -- 1.0607 1.0368 1.0384 Frc consts -- 5.8271 5.7135 5.7368 IR Inten -- 9.5506 7.9147 12.7411 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.00 -0.03 -0.29 0.01 0.12 0.44 -0.01 -0.19 2 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.03 0.03 3 1 -0.04 -0.02 -0.04 0.17 0.10 0.17 -0.27 -0.15 -0.27 4 1 -0.02 0.07 0.02 0.08 -0.31 -0.07 -0.13 0.48 0.11 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 0.06 0.00 0.00 -0.01 0.00 0.00 -0.02 7 1 0.03 -0.48 -0.28 0.00 0.02 0.01 -0.01 0.15 0.09 8 1 0.00 0.55 -0.47 0.00 -0.08 0.07 0.00 -0.16 0.14 9 6 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 10 1 0.01 -0.22 0.16 -0.01 0.13 -0.10 0.01 -0.09 0.06 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.02 0.02 13 1 0.03 0.00 0.02 0.01 0.00 0.01 -0.02 0.00 -0.02 14 1 0.00 0.08 -0.06 0.00 -0.01 0.01 0.00 -0.01 0.01 15 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 16 1 0.12 -0.02 -0.06 0.44 -0.06 -0.23 0.27 -0.04 -0.14 17 1 -0.02 0.15 0.04 -0.06 0.47 0.13 -0.03 0.28 0.08 18 1 -0.01 -0.08 0.11 -0.02 -0.25 0.36 -0.01 -0.16 0.23 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3065.3245 3099.1785 3117.0305 Red. masses -- 1.0805 1.1013 1.1006 Frc consts -- 5.9819 6.2324 6.3003 IR Inten -- 22.2238 4.9683 39.8633 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.00 -0.06 0.02 0.00 -0.01 0.02 0.00 -0.01 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.06 -0.04 -0.06 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 1 -0.04 0.14 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.02 0.00 -0.09 0.00 0.00 -0.02 0.00 7 1 0.02 -0.28 -0.17 -0.03 0.59 0.37 -0.01 0.16 0.10 8 1 0.00 0.04 -0.03 0.00 0.45 -0.42 0.00 0.12 -0.11 9 6 0.00 -0.06 0.04 0.00 -0.01 0.01 0.00 -0.02 0.01 10 1 -0.05 0.71 -0.52 -0.01 0.14 -0.10 -0.01 0.19 -0.14 11 6 -0.01 0.01 0.00 -0.01 0.03 0.00 0.01 -0.08 0.00 12 1 0.00 -0.12 -0.09 0.01 -0.17 -0.12 -0.04 0.55 0.40 13 1 0.10 0.01 0.07 0.05 0.01 0.03 -0.11 -0.03 -0.08 14 1 0.00 -0.04 0.03 0.01 -0.16 0.12 -0.01 0.50 -0.38 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.02 0.00 0.01 0.03 0.00 -0.02 0.01 0.00 -0.01 17 1 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.00 -0.02 -0.01 18 1 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 -0.01 0.02 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 3135.2613 3139.2425 3140.3598 Red. masses -- 1.1028 1.1018 1.1022 Frc consts -- 6.3869 6.3975 6.4040 IR Inten -- 1.0708 21.4759 30.6360 Atom AN X Y Z X Y Z X Y Z 1 1 -0.53 0.00 0.22 0.04 0.00 -0.02 -0.38 0.00 0.16 2 6 0.05 -0.05 -0.03 0.00 0.00 0.00 0.04 -0.03 -0.02 3 1 0.04 0.00 0.02 -0.01 0.00 -0.01 0.02 0.00 0.01 4 1 -0.13 0.54 0.12 0.01 -0.06 -0.01 -0.10 0.39 0.08 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 -0.01 0.00 7 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.05 0.03 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 -0.05 0.04 0.00 0.01 0.00 11 6 0.00 0.00 0.00 -0.06 -0.02 -0.07 -0.01 0.00 -0.01 12 1 0.00 0.01 0.00 -0.03 0.33 0.22 0.00 0.04 0.03 13 1 0.01 0.00 0.01 0.72 0.04 0.50 0.07 0.00 0.05 14 1 0.00 0.00 0.00 0.00 -0.19 0.12 0.00 -0.01 0.01 15 6 -0.03 0.04 0.02 0.00 0.00 0.00 0.04 -0.06 -0.03 16 1 0.36 -0.04 -0.18 0.05 -0.01 -0.02 -0.46 0.05 0.23 17 1 0.04 -0.40 -0.11 0.00 -0.05 -0.01 -0.06 0.58 0.16 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.03 -0.07 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 -- 3146.8891 3153.0254 3878.3743 Red. masses -- 1.1031 1.1031 1.0663 Frc consts -- 6.4360 6.4615 9.4500 IR Inten -- 11.9100 7.0255 24.6599 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.01 0.34 -0.01 -0.16 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.07 -0.05 -0.04 0.00 0.00 0.00 3 1 0.03 0.01 0.03 0.56 0.31 0.58 0.00 0.00 0.00 4 1 -0.01 0.04 0.01 -0.09 0.31 0.06 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.00 -0.02 0.02 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 -0.01 0.01 0.00 -0.02 0.02 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.03 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.39 0.06 0.19 0.02 0.00 -0.01 0.00 0.00 0.00 17 1 0.04 -0.30 -0.10 0.00 0.02 0.01 0.00 0.00 0.00 18 1 -0.02 -0.48 0.69 0.00 0.02 -0.02 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 0.02 -0.05 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.83 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 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 -- 783.931611602.143811746.69832 X 0.99936 0.03155 -0.01713 Y -0.03208 0.99898 -0.03170 Z 0.01612 0.03223 0.99935 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11049 0.05406 0.04959 Rotational constants (GHZ): 2.30217 1.12645 1.03323 Zero-point vibrational energy 499916.6 (Joules/Mol) 119.48294 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.91 117.15 223.75 250.07 328.63 (Kelvin) 349.74 366.84 392.34 452.74 496.10 525.46 542.85 553.10 642.54 694.09 796.31 818.01 1106.20 1195.67 1229.92 1306.87 1372.35 1387.37 1434.01 1480.05 1536.49 1594.41 1650.73 1692.84 1769.93 1792.93 1851.83 1886.71 1940.62 1951.59 2026.76 2033.25 2037.80 2058.67 2064.68 2124.06 2140.53 2154.54 2155.83 2160.13 2163.04 2196.01 4377.02 4393.45 4400.19 4405.85 4410.31 4459.02 4484.71 4510.94 4516.66 4518.27 4527.67 4536.49 5580.11 Zero-point correction= 0.190408 (Hartree/Particle) Thermal correction to Energy= 0.201313 Thermal correction to Enthalpy= 0.202257 Thermal correction to Gibbs Free Energy= 0.154115 Sum of electronic and zero-point Energies= -461.860058 Sum of electronic and thermal Energies= -461.849154 Sum of electronic and thermal Enthalpies= -461.848210 Sum of electronic and thermal Free Energies= -461.896352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.326 40.313 101.323 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.174 Vibrational 124.548 34.351 30.202 Vibration 1 0.597 1.974 4.467 Vibration 2 0.600 1.962 3.856 Vibration 3 0.620 1.897 2.604 Vibration 4 0.627 1.875 2.394 Vibration 5 0.651 1.798 1.891 Vibration 6 0.659 1.774 1.780 Vibration 7 0.665 1.754 1.696 Vibration 8 0.676 1.724 1.579 Vibration 9 0.702 1.646 1.338 Vibration 10 0.723 1.586 1.190 Vibration 11 0.738 1.544 1.100 Vibration 12 0.748 1.519 1.050 Vibration 13 0.753 1.503 1.022 Vibration 14 0.806 1.368 0.806 Vibration 15 0.839 1.289 0.704 Vibration 16 0.909 1.132 0.537 Vibration 17 0.925 1.099 0.507 Q Log10(Q) Ln(Q) Total Bot 0.129491D-70 -70.887759 -163.225097 Total V=0 0.494018D+17 16.693743 38.438764 Vib (Bot) 0.202353D-84 -84.693890 -195.014889 Vib (Bot) 1 0.345866D+01 0.538908 1.240883 Vib (Bot) 2 0.252872D+01 0.402900 0.927712 Vib (Bot) 3 0.130174D+01 0.114523 0.263700 Vib (Bot) 4 0.115802D+01 0.063715 0.146709 Vib (Bot) 5 0.862909D+00 -0.064035 -0.147446 Vib (Bot) 6 0.805512D+00 -0.093928 -0.216277 Vib (Bot) 7 0.763655D+00 -0.117103 -0.269639 Vib (Bot) 8 0.707745D+00 -0.150123 -0.345671 Vib (Bot) 9 0.599283D+00 -0.222368 -0.512021 Vib (Bot) 10 0.536877D+00 -0.270125 -0.621986 Vib (Bot) 11 0.500120D+00 -0.300926 -0.692907 Vib (Bot) 12 0.480111D+00 -0.318658 -0.733737 Vib (Bot) 13 0.468872D+00 -0.328946 -0.757426 Vib (Bot) 14 0.385053D+00 -0.414480 -0.954375 Vib (Bot) 15 0.345964D+00 -0.460970 -1.061422 Vib (Bot) 16 0.282605D+00 -0.548820 -1.263706 Vib (Bot) 17 0.271086D+00 -0.566892 -1.305318 Vib (V=0) 0.771990D+03 2.887612 6.648972 Vib (V=0) 1 0.399462D+01 0.601475 1.384948 Vib (V=0) 2 0.307768D+01 0.488223 1.124175 Vib (V=0) 3 0.189446D+01 0.277486 0.638934 Vib (V=0) 4 0.176135D+01 0.245846 0.566080 Vib (V=0) 5 0.149730D+01 0.175309 0.403665 Vib (V=0) 6 0.144808D+01 0.160792 0.370236 Vib (V=0) 7 0.141278D+01 0.150075 0.345560 Vib (V=0) 8 0.136655D+01 0.135625 0.312287 Vib (V=0) 9 0.128047D+01 0.107371 0.247231 Vib (V=0) 10 0.123365D+01 0.091191 0.209974 Vib (V=0) 11 0.120719D+01 0.081776 0.188297 Vib (V=0) 12 0.119319D+01 0.076708 0.176627 Vib (V=0) 13 0.118545D+01 0.073883 0.170122 Vib (V=0) 14 0.113108D+01 0.053494 0.123175 Vib (V=0) 15 0.110802D+01 0.044548 0.102576 Vib (V=0) 16 0.107434D+01 0.031141 0.071706 Vib (V=0) 17 0.106876D+01 0.028880 0.066499 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.530207D+06 5.724445 13.181022 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001688 0.000001399 0.000001638 2 6 0.000004404 0.000009300 0.000003304 3 1 -0.000007204 -0.000003980 -0.000002040 4 1 -0.000002439 -0.000004199 0.000000102 5 6 0.000018290 -0.000056933 -0.000036511 6 6 -0.000015248 0.000012597 0.000023579 7 1 0.000001466 -0.000005060 -0.000006045 8 1 -0.000001167 0.000000207 -0.000002441 9 6 0.000009036 -0.000022343 -0.000032419 10 1 0.000004002 0.000003158 0.000003382 11 6 -0.000005081 0.000001513 0.000011777 12 1 0.000001017 0.000001322 -0.000003131 13 1 -0.000000584 -0.000002319 -0.000002722 14 1 -0.000001253 -0.000000380 -0.000002251 15 6 0.000007969 0.000014420 0.000016971 16 1 -0.000001045 -0.000001203 -0.000001931 17 1 0.000000094 -0.000001689 -0.000001205 18 1 -0.000000498 -0.000000764 0.000001194 19 8 -0.000013077 0.000080666 -0.000022300 20 8 0.000000163 -0.000037110 0.000036272 21 8 -0.000003248 0.000009118 0.000018414 22 1 0.000006091 0.000002280 -0.000003638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080666 RMS 0.000016942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051777 RMS 0.000008019 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00245 0.00311 0.00341 0.00453 Eigenvalues --- 0.00554 0.00733 0.03411 0.03727 0.03887 Eigenvalues --- 0.04248 0.04402 0.04472 0.04506 0.04560 Eigenvalues --- 0.04645 0.04665 0.05556 0.06472 0.07076 Eigenvalues --- 0.07265 0.07846 0.11150 0.12309 0.12342 Eigenvalues --- 0.12630 0.12961 0.13242 0.13942 0.14394 Eigenvalues --- 0.14668 0.15154 0.16479 0.18102 0.18588 Eigenvalues --- 0.19805 0.20553 0.21060 0.24014 0.27253 Eigenvalues --- 0.29222 0.29445 0.31477 0.32853 0.33219 Eigenvalues --- 0.33665 0.33797 0.34100 0.34171 0.34299 Eigenvalues --- 0.34321 0.34464 0.34707 0.34805 0.34973 Eigenvalues --- 0.35724 0.37925 0.38379 0.53975 0.54142 Angle between quadratic step and forces= 74.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033066 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05837 0.00000 0.00000 0.00001 0.00001 2.05838 R2 2.05612 -0.00001 0.00000 -0.00002 -0.00002 2.05610 R3 2.05967 0.00000 0.00000 0.00001 0.00001 2.05969 R4 2.86596 0.00000 0.00000 -0.00003 -0.00003 2.86593 R5 2.88765 -0.00001 0.00000 -0.00010 -0.00010 2.88755 R6 2.87325 -0.00002 0.00000 -0.00008 -0.00008 2.87317 R7 2.80644 0.00005 0.00000 0.00034 0.00034 2.80677 R8 2.06381 0.00001 0.00000 0.00003 0.00003 2.06384 R9 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R10 2.88554 0.00000 0.00000 0.00000 0.00000 2.88554 R11 2.06372 0.00000 0.00000 0.00000 0.00000 2.06371 R12 2.87651 -0.00001 0.00000 -0.00005 -0.00005 2.87646 R13 2.67744 0.00002 0.00000 0.00008 0.00008 2.67752 R14 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 R15 2.05717 0.00000 0.00000 -0.00001 -0.00001 2.05717 R16 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 R17 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R18 2.05913 0.00000 0.00000 0.00001 0.00001 2.05914 R19 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R20 2.44929 -0.00005 0.00000 -0.00014 -0.00014 2.44915 R21 1.81214 0.00000 0.00000 0.00001 0.00001 1.81215 A1 1.89845 0.00000 0.00000 -0.00002 -0.00002 1.89843 A2 1.89058 0.00000 0.00000 -0.00003 -0.00003 1.89056 A3 1.92734 0.00000 0.00000 -0.00004 -0.00004 1.92730 A4 1.90111 0.00000 0.00000 0.00002 0.00002 1.90113 A5 1.93365 0.00001 0.00000 0.00005 0.00005 1.93370 A6 1.91196 0.00000 0.00000 0.00002 0.00002 1.91198 A7 1.99035 0.00001 0.00000 0.00014 0.00014 1.99049 A8 1.95633 0.00000 0.00000 0.00002 0.00002 1.95636 A9 1.79584 0.00000 0.00000 -0.00005 -0.00005 1.79579 A10 1.93147 0.00000 0.00000 0.00004 0.00004 1.93151 A11 1.91205 0.00000 0.00000 -0.00006 -0.00006 1.91199 A12 1.86889 0.00000 0.00000 -0.00011 -0.00011 1.86877 A13 1.87360 0.00000 0.00000 0.00003 0.00003 1.87363 A14 1.87660 -0.00001 0.00000 -0.00004 -0.00004 1.87656 A15 2.05064 0.00002 0.00000 0.00008 0.00008 2.05073 A16 1.85422 0.00000 0.00000 -0.00006 -0.00006 1.85416 A17 1.88432 -0.00001 0.00000 -0.00002 -0.00002 1.88430 A18 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A19 1.90326 0.00000 0.00000 0.00006 0.00006 1.90332 A20 1.93180 0.00000 0.00000 0.00002 0.00002 1.93182 A21 1.96994 0.00000 0.00000 -0.00003 -0.00003 1.96991 A22 1.89328 0.00000 0.00000 0.00005 0.00005 1.89334 A23 1.82043 0.00000 0.00000 -0.00007 -0.00007 1.82036 A24 1.94022 0.00000 0.00000 -0.00002 -0.00002 1.94019 A25 1.94007 0.00000 0.00000 0.00004 0.00004 1.94011 A26 1.92038 0.00000 0.00000 0.00004 0.00004 1.92042 A27 1.92754 0.00000 0.00000 -0.00003 -0.00003 1.92751 A28 1.89657 0.00000 0.00000 -0.00001 -0.00001 1.89657 A29 1.88680 0.00000 0.00000 -0.00005 -0.00005 1.88674 A30 1.89131 0.00000 0.00000 0.00001 0.00001 1.89133 A31 1.92753 0.00000 0.00000 0.00005 0.00005 1.92758 A32 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A33 1.93114 0.00000 0.00000 0.00000 0.00000 1.93113 A34 1.89375 0.00000 0.00000 -0.00002 -0.00002 1.89374 A35 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A36 1.89803 0.00000 0.00000 -0.00003 -0.00003 1.89800 A37 1.98271 0.00000 0.00000 0.00001 0.00001 1.98272 A38 1.90765 0.00000 0.00000 -0.00006 -0.00006 1.90759 D1 -3.09041 0.00000 0.00000 -0.00039 -0.00039 -3.09081 D2 -0.87855 0.00000 0.00000 -0.00021 -0.00021 -0.87876 D3 1.12356 0.00000 0.00000 -0.00036 -0.00036 1.12321 D4 1.08824 0.00000 0.00000 -0.00037 -0.00037 1.08787 D5 -2.98308 0.00000 0.00000 -0.00019 -0.00019 -2.98327 D6 -0.98097 0.00000 0.00000 -0.00034 -0.00034 -0.98130 D7 -1.00956 0.00000 0.00000 -0.00044 -0.00044 -1.01001 D8 1.20230 0.00000 0.00000 -0.00025 -0.00025 1.20204 D9 -3.07877 0.00000 0.00000 -0.00041 -0.00041 -3.07918 D10 1.40836 0.00000 0.00000 0.00024 0.00024 1.40860 D11 -2.88612 0.00000 0.00000 0.00017 0.00017 -2.88595 D12 -0.71731 0.00000 0.00000 0.00019 0.00019 -0.71712 D13 -0.81638 0.00000 0.00000 0.00007 0.00007 -0.81631 D14 1.17233 0.00000 0.00000 -0.00001 -0.00001 1.17232 D15 -2.94204 0.00000 0.00000 0.00002 0.00002 -2.94203 D16 -2.87313 0.00000 0.00000 0.00022 0.00022 -2.87291 D17 -0.88442 0.00000 0.00000 0.00015 0.00015 -0.88427 D18 1.28439 0.00000 0.00000 0.00017 0.00017 1.28456 D19 1.01384 0.00000 0.00000 -0.00032 -0.00032 1.01352 D20 -1.07205 0.00000 0.00000 -0.00033 -0.00033 -1.07238 D21 3.11770 0.00000 0.00000 -0.00029 -0.00029 3.11741 D22 -3.02607 0.00000 0.00000 -0.00009 -0.00009 -3.02616 D23 1.17123 0.00000 0.00000 -0.00010 -0.00010 1.17113 D24 -0.92221 0.00000 0.00000 -0.00006 -0.00006 -0.92227 D25 -0.94311 0.00000 0.00000 -0.00021 -0.00021 -0.94332 D26 -3.02900 0.00000 0.00000 -0.00022 -0.00022 -3.02921 D27 1.16075 0.00000 0.00000 -0.00017 -0.00017 1.16058 D28 3.09696 0.00001 0.00000 -0.00012 -0.00012 3.09683 D29 0.97373 0.00000 0.00000 -0.00023 -0.00023 0.97350 D30 -1.12170 0.00000 0.00000 -0.00017 -0.00017 -1.12187 D31 1.11483 0.00000 0.00000 0.00026 0.00026 1.11509 D32 -3.08690 0.00000 0.00000 0.00037 0.00037 -3.08653 D33 -0.89968 0.00000 0.00000 0.00033 0.00033 -0.89934 D34 -1.00530 0.00000 0.00000 0.00019 0.00019 -1.00511 D35 1.07616 0.00000 0.00000 0.00030 0.00030 1.07646 D36 -3.01981 0.00000 0.00000 0.00026 0.00026 -3.01955 D37 -3.01884 0.00000 0.00000 0.00027 0.00027 -3.01857 D38 -0.93738 0.00000 0.00000 0.00038 0.00038 -0.93700 D39 1.24984 0.00000 0.00000 0.00034 0.00034 1.25018 D40 -1.02843 0.00000 0.00000 0.00021 0.00021 -1.02822 D41 -3.13019 0.00000 0.00000 0.00017 0.00017 -3.13002 D42 1.06581 0.00000 0.00000 0.00015 0.00015 1.06596 D43 1.05903 0.00000 0.00000 0.00033 0.00033 1.05936 D44 -1.04273 0.00000 0.00000 0.00029 0.00029 -1.04244 D45 -3.12992 0.00000 0.00000 0.00027 0.00027 -3.12965 D46 3.05086 0.00000 0.00000 0.00026 0.00026 3.05112 D47 0.94910 0.00000 0.00000 0.00022 0.00022 0.94932 D48 -1.13808 0.00000 0.00000 0.00019 0.00019 -1.13789 D49 -0.85017 0.00000 0.00000 -0.00091 -0.00091 -0.85107 D50 -2.91375 0.00000 0.00000 -0.00092 -0.00092 -2.91467 D51 1.33249 0.00000 0.00000 -0.00093 -0.00093 1.33157 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-2.715016D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5166 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5281 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5205 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4851 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.527 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0921 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5222 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4168 -DE/DX = 0.0 ! ! R14 R(11,12) 1.091 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0922 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0895 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0887 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2961 -DE/DX = -0.0001 ! ! R21 R(21,22) 0.9589 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7731 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3224 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4285 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9257 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7902 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5475 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.0385 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.0897 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.8939 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.665 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.5522 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.0794 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.3495 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5211 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.4932 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2388 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.9636 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.7105 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.049 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.6842 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.869 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.4772 -DE/DX = 0.0 ! ! A23 A(10,9,21) 104.3031 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.1663 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.1579 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.0298 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.4401 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6656 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.1055 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.3643 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.4392 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.6401 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.6459 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5041 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.8124 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.7492 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.6009 -DE/DX = 0.0 ! ! A38 A(9,21,22) 109.3003 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -177.0676 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -50.3372 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 64.3755 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 62.3517 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -170.9179 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -56.2052 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -57.8438 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 68.8866 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -176.4007 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 80.6929 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -165.3625 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -41.0989 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -46.775 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 67.1696 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -168.5667 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -164.618 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -50.6733 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 73.5903 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 58.0888 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -61.4238 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 178.6312 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -173.3811 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 67.1063 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -52.8387 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -54.0362 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -173.5488 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 66.5061 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 177.4425 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 55.7906 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -64.2685 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 63.8751 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -176.8664 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -51.5477 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -57.5993 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 61.6592 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -173.0221 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -172.9667 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -53.7082 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 71.6105 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -58.9248 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -179.347 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 61.0662 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 60.678 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -59.7441 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -179.331 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 174.8016 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 54.3795 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -65.2074 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -48.711 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -166.9457 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 11:26:02 2018.