Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9491255/Gau-8761.inp" -scrdir="/scratch/9491255/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 8783. 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 2-Apr-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=42-mha-16ooh-f03-avtz.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; ---- M003 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 2.4875 -0.81761 -0.72296 1 2.59954 -1.81715 -0.28778 1 2.29738 -0.91248 -1.79574 1 3.41118 -0.25323 -0.56967 6 1.28891 -0.10858 -0.00823 6 -0.00198 -0.9255 -0.28535 1 0.15401 -1.93186 0.12746 1 -0.1115 -1.03709 -1.37208 6 -1.33836 -0.40396 0.27106 1 -1.25822 -0.15923 1.33742 6 -2.45998 -1.4233 0.06212 1 -2.23014 -2.35336 0.59374 1 -3.40698 -1.02777 0.44162 1 -2.58365 -1.65608 -1.00187 6 1.60797 0.03964 1.49437 1 0.8388 0.63787 1.99109 1 1.65725 -0.94299 1.97884 1 2.56963 0.5456 1.62464 8 1.27038 1.1365 -0.61542 8 -1.80667 0.77512 -0.40938 8 -1.09732 1.92915 0.10253 1 -0.37278 2.01755 -0.55554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 estimate D2E/DX2 ! ! R2 R(1,3) 1.0936 estimate D2E/DX2 ! ! R3 R(1,4) 1.0933 estimate D2E/DX2 ! ! R4 R(1,5) 1.5653 estimate D2E/DX2 ! ! R5 R(5,6) 1.5526 estimate D2E/DX2 ! ! R6 R(5,15) 1.5432 estimate D2E/DX2 ! ! R7 R(5,19) 1.3854 estimate D2E/DX2 ! ! R8 R(6,7) 1.0989 estimate D2E/DX2 ! ! R9 R(6,8) 1.0979 estimate D2E/DX2 ! ! R10 R(6,9) 1.5387 estimate D2E/DX2 ! ! R11 R(9,10) 1.097 estimate D2E/DX2 ! ! R12 R(9,11) 1.5299 estimate D2E/DX2 ! ! R13 R(9,20) 1.4396 estimate D2E/DX2 ! ! R14 R(11,12) 1.0957 estimate D2E/DX2 ! ! R15 R(11,13) 1.0942 estimate D2E/DX2 ! ! R16 R(11,14) 1.0962 estimate D2E/DX2 ! ! R17 R(15,16) 1.0937 estimate D2E/DX2 ! ! R18 R(15,17) 1.0967 estimate D2E/DX2 ! ! R19 R(15,18) 1.0944 estimate D2E/DX2 ! ! R20 R(20,21) 1.4481 estimate D2E/DX2 ! ! R21 R(21,22) 0.9828 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.1589 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.195 estimate D2E/DX2 ! ! A3 A(2,1,5) 108.0653 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.2205 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.7377 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.431 estimate D2E/DX2 ! ! A7 A(1,5,6) 108.4704 estimate D2E/DX2 ! ! A8 A(1,5,15) 109.2555 estimate D2E/DX2 ! ! A9 A(1,5,19) 102.5455 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.3422 estimate D2E/DX2 ! ! A11 A(6,5,19) 112.5523 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.072 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.2649 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.245 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.6359 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.0327 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.3293 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.8032 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.3265 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.193 estimate D2E/DX2 ! ! A21 A(6,9,20) 112.9061 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.5687 estimate D2E/DX2 ! ! A23 A(10,9,20) 107.487 estimate D2E/DX2 ! ! A24 A(11,9,20) 104.0431 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.2132 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.2601 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.9012 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.6695 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.3238 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.4067 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.4464 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.6936 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9966 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7269 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.1207 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.7938 estimate D2E/DX2 ! ! A37 A(9,20,21) 109.0425 estimate D2E/DX2 ! ! A38 A(20,21,22) 101.3101 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -62.0777 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 61.9211 estimate D2E/DX2 ! ! D3 D(2,1,5,19) 178.6753 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 57.4353 estimate D2E/DX2 ! ! D5 D(3,1,5,15) -178.5659 estimate D2E/DX2 ! ! D6 D(3,1,5,19) -61.8117 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 178.5452 estimate D2E/DX2 ! ! D8 D(4,1,5,15) -57.456 estimate D2E/DX2 ! ! D9 D(4,1,5,19) 59.2982 estimate D2E/DX2 ! ! D10 D(1,5,6,7) 60.499 estimate D2E/DX2 ! ! D11 D(1,5,6,8) -54.6788 estimate D2E/DX2 ! ! D12 D(1,5,6,9) -177.8267 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -61.0232 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -176.201 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 60.6511 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 173.2476 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 58.0697 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -65.0781 estimate D2E/DX2 ! ! D19 D(1,5,15,16) 173.2368 estimate D2E/DX2 ! ! D20 D(1,5,15,17) -66.292 estimate D2E/DX2 ! ! D21 D(1,5,15,18) 53.9687 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -65.6822 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 54.789 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 175.0497 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 61.3604 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -178.1685 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -57.9077 estimate D2E/DX2 ! ! D28 D(5,6,9,10) -49.9654 estimate D2E/DX2 ! ! D29 D(5,6,9,11) -172.4463 estimate D2E/DX2 ! ! D30 D(5,6,9,20) 71.0429 estimate D2E/DX2 ! ! D31 D(7,6,9,10) 71.6764 estimate D2E/DX2 ! ! D32 D(7,6,9,11) -50.8045 estimate D2E/DX2 ! ! D33 D(7,6,9,20) -167.3153 estimate D2E/DX2 ! ! D34 D(8,6,9,10) -173.3325 estimate D2E/DX2 ! ! D35 D(8,6,9,11) 64.1867 estimate D2E/DX2 ! ! D36 D(8,6,9,20) -52.3241 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 61.3604 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -178.6713 estimate D2E/DX2 ! ! D39 D(6,9,11,14) -58.5883 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -62.1303 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 57.838 estimate D2E/DX2 ! ! D42 D(10,9,11,14) 177.921 estimate D2E/DX2 ! ! D43 D(20,9,11,12) -176.8164 estimate D2E/DX2 ! ! D44 D(20,9,11,13) -56.8482 estimate D2E/DX2 ! ! D45 D(20,9,11,14) 63.2349 estimate D2E/DX2 ! ! D46 D(6,9,20,21) -79.7806 estimate D2E/DX2 ! ! D47 D(10,9,20,21) 43.3856 estimate D2E/DX2 ! ! D48 D(11,9,20,21) 159.5397 estimate D2E/DX2 ! ! D49 D(9,20,21,22) 95.345 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.487497 -0.817614 -0.722964 2 1 0 2.599538 -1.817149 -0.287781 3 1 0 2.297381 -0.912479 -1.795743 4 1 0 3.411175 -0.253232 -0.569669 5 6 0 1.288912 -0.108577 -0.008227 6 6 0 -0.001983 -0.925497 -0.285349 7 1 0 0.154006 -1.931864 0.127463 8 1 0 -0.111496 -1.037088 -1.372077 9 6 0 -1.338359 -0.403962 0.271057 10 1 0 -1.258224 -0.159234 1.337415 11 6 0 -2.459975 -1.423304 0.062117 12 1 0 -2.230141 -2.353359 0.593742 13 1 0 -3.406982 -1.027772 0.441617 14 1 0 -2.583653 -1.656076 -1.001874 15 6 0 1.607972 0.039637 1.494372 16 1 0 0.838804 0.637867 1.991091 17 1 0 1.657254 -0.942989 1.978844 18 1 0 2.569630 0.545599 1.624641 19 8 0 1.270377 1.136503 -0.615422 20 8 0 -1.806667 0.775117 -0.409377 21 8 0 -1.097323 1.929146 0.102528 22 1 0 -0.372777 2.017549 -0.555536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095905 0.000000 3 H 1.093617 1.784286 0.000000 4 H 1.093255 1.784391 1.782807 0.000000 5 C 1.565308 2.171430 2.204196 2.200032 0.000000 6 C 2.529952 2.750084 2.751097 3.490333 1.552599 7 H 2.722124 2.483186 3.054820 3.730006 2.151929 8 H 2.687802 3.022234 2.449022 3.696958 2.164108 9 C 3.974463 4.220951 4.212939 4.825724 2.658534 10 H 4.325396 4.502474 4.798581 5.044709 2.881184 11 C 5.045859 5.086867 5.132740 6.019853 3.973362 12 H 5.133063 4.938664 5.318292 6.130946 4.217244 13 H 6.012096 6.101919 6.128526 6.936128 4.806111 14 H 5.147560 5.234629 5.000766 6.171931 4.287056 15 C 2.534763 2.758066 3.493804 2.756371 1.543234 16 H 3.493237 3.784250 4.344092 3.737465 2.181066 17 H 2.829274 2.605694 3.828603 3.169688 2.186406 18 H 2.715943 3.039873 3.728155 2.482202 2.175877 19 O 2.304673 3.255469 2.578027 2.552738 1.385371 20 O 4.590749 5.113636 4.649000 5.320627 3.244140 21 O 4.590976 5.277675 4.816875 5.053828 3.139857 22 H 4.030800 4.859142 4.153664 4.413042 2.753392 6 7 8 9 10 6 C 0.000000 7 H 1.098873 0.000000 8 H 1.097918 1.766277 0.000000 9 C 1.538664 2.140621 2.146143 0.000000 10 H 2.190585 2.569162 3.070335 1.097011 0.000000 11 C 2.531851 2.663794 2.778746 1.529947 2.160663 12 H 2.788598 2.465610 3.175794 2.167844 2.512341 13 H 3.483240 3.687372 3.761622 2.167356 2.484748 14 H 2.777080 2.974263 2.575220 2.176901 3.077267 15 C 2.586667 2.805223 3.511757 3.220892 2.877371 16 H 2.886730 3.247395 3.875493 2.963775 2.336705 17 H 2.807124 2.581713 3.790251 3.490098 3.086376 18 H 3.524965 3.770226 4.321302 4.243375 3.902788 19 O 2.445341 3.348588 2.684511 3.156641 3.447656 20 O 2.482812 3.385289 2.661669 1.439628 2.055501 21 O 3.082078 4.058798 3.456134 2.351573 2.431495 22 H 2.978592 4.042506 3.172667 2.734835 3.017559 11 12 13 14 15 11 C 0.000000 12 H 1.095651 0.000000 13 H 1.094207 1.779123 0.000000 14 H 1.096155 1.776841 1.776599 0.000000 15 C 4.554091 4.611797 5.234254 5.164921 0.000000 16 H 4.341809 4.507598 4.816837 5.092468 1.093722 17 H 4.566850 4.361134 5.293084 5.232444 1.096675 18 H 5.622721 5.701273 6.292450 6.188884 1.094419 19 O 4.574625 5.088697 5.261094 4.775080 2.401732 20 O 2.341404 3.312543 2.556483 2.620202 3.978059 21 O 3.619030 4.456952 3.767343 4.035182 3.581354 22 H 4.071530 4.886254 4.413014 4.310767 3.469528 16 17 18 19 20 16 H 0.000000 17 H 1.780201 0.000000 18 H 1.771597 1.781512 0.000000 19 O 2.688643 3.347264 2.656145 0.000000 20 O 3.574857 4.544693 4.831344 3.105037 0.000000 21 O 2.997109 4.399706 4.204471 2.598026 1.448102 22 H 3.139548 4.394189 3.946843 1.865418 1.902903 21 22 21 O 0.000000 22 H 0.982767 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.487497 -0.817614 -0.722964 2 1 0 2.599538 -1.817149 -0.287781 3 1 0 2.297381 -0.912479 -1.795743 4 1 0 3.411175 -0.253232 -0.569669 5 6 0 1.288912 -0.108577 -0.008227 6 6 0 -0.001983 -0.925497 -0.285349 7 1 0 0.154006 -1.931864 0.127463 8 1 0 -0.111496 -1.037088 -1.372077 9 6 0 -1.338359 -0.403962 0.271057 10 1 0 -1.258224 -0.159234 1.337415 11 6 0 -2.459975 -1.423304 0.062117 12 1 0 -2.230141 -2.353359 0.593742 13 1 0 -3.406982 -1.027772 0.441617 14 1 0 -2.583653 -1.656076 -1.001874 15 6 0 1.607972 0.039637 1.494372 16 1 0 0.838804 0.637867 1.991091 17 1 0 1.657254 -0.942989 1.978844 18 1 0 2.569630 0.545599 1.624641 19 8 0 1.270377 1.136503 -0.615422 20 8 0 -1.806667 0.775117 -0.409377 21 8 0 -1.097323 1.929146 0.102528 22 1 0 -0.372777 2.017549 -0.555536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2790502 1.1500044 0.9465357 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 506.3988514401 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 = 506.3842892926 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.17D-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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -462.013272870 A.U. after 24 cycles NFock= 24 Conv=0.53D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -- -19.30547 -19.30486 -19.29852 -10.36828 -10.34816 Alpha occ. eigenvalues -- -10.30609 -10.29757 -10.28916 -10.28582 -1.21336 Alpha occ. eigenvalues -- -1.14453 -1.00996 -0.90037 -0.85814 -0.80744 Alpha occ. eigenvalues -- -0.79645 -0.69758 -0.65290 -0.62458 -0.58548 Alpha occ. eigenvalues -- -0.56861 -0.56763 -0.53920 -0.52860 -0.50881 Alpha occ. eigenvalues -- -0.50205 -0.49196 -0.47756 -0.46891 -0.46752 Alpha occ. eigenvalues -- -0.45995 -0.45414 -0.43330 -0.40083 -0.37908 Alpha occ. eigenvalues -- -0.37082 -0.35411 Alpha virt. eigenvalues -- 0.02553 0.03361 0.03561 0.04313 0.05144 Alpha virt. eigenvalues -- 0.05281 0.05847 0.05992 0.06349 0.07438 Alpha virt. eigenvalues -- 0.07613 0.08011 0.09608 0.10015 0.10462 Alpha virt. eigenvalues -- 0.10850 0.11019 0.11730 0.11835 0.12206 Alpha virt. eigenvalues -- 0.12739 0.13106 0.13524 0.13847 0.14034 Alpha virt. eigenvalues -- 0.14373 0.14933 0.15288 0.15685 0.16092 Alpha virt. eigenvalues -- 0.16820 0.17453 0.17812 0.18177 0.18868 Alpha virt. eigenvalues -- 0.19398 0.19884 0.20730 0.21677 0.21874 Alpha virt. eigenvalues -- 0.22268 0.22442 0.23254 0.23790 0.24194 Alpha virt. eigenvalues -- 0.24298 0.24946 0.25165 0.25662 0.26387 Alpha virt. eigenvalues -- 0.26824 0.27204 0.27570 0.27690 0.28418 Alpha virt. eigenvalues -- 0.29147 0.29579 0.29791 0.30135 0.30951 Alpha virt. eigenvalues -- 0.31380 0.31808 0.32318 0.33174 0.33481 Alpha virt. eigenvalues -- 0.33989 0.34226 0.34463 0.35181 0.35541 Alpha virt. eigenvalues -- 0.35724 0.36978 0.37264 0.37301 0.38056 Alpha virt. eigenvalues -- 0.38848 0.39000 0.39315 0.39670 0.40078 Alpha virt. eigenvalues -- 0.40419 0.40842 0.41370 0.41605 0.42050 Alpha virt. eigenvalues -- 0.42299 0.42676 0.42994 0.43572 0.43674 Alpha virt. eigenvalues -- 0.44458 0.44930 0.45011 0.45719 0.46151 Alpha virt. eigenvalues -- 0.46231 0.46811 0.47170 0.47532 0.47746 Alpha virt. eigenvalues -- 0.48246 0.49065 0.49482 0.50021 0.50579 Alpha virt. eigenvalues -- 0.51374 0.51957 0.52042 0.52570 0.53090 Alpha virt. eigenvalues -- 0.53310 0.54366 0.54577 0.55561 0.56175 Alpha virt. eigenvalues -- 0.56981 0.57314 0.57950 0.58427 0.59020 Alpha virt. eigenvalues -- 0.59322 0.59797 0.60407 0.60875 0.61172 Alpha virt. eigenvalues -- 0.61358 0.62427 0.62698 0.63383 0.63790 Alpha virt. eigenvalues -- 0.64669 0.65290 0.66053 0.67344 0.67773 Alpha virt. eigenvalues -- 0.68167 0.69002 0.69748 0.70803 0.71720 Alpha virt. eigenvalues -- 0.72112 0.72387 0.73043 0.73751 0.74400 Alpha virt. eigenvalues -- 0.74934 0.75320 0.76195 0.76866 0.78416 Alpha virt. eigenvalues -- 0.78640 0.79046 0.79772 0.80208 0.80716 Alpha virt. eigenvalues -- 0.81384 0.81502 0.82379 0.83202 0.83358 Alpha virt. eigenvalues -- 0.83859 0.84637 0.85548 0.86088 0.86318 Alpha virt. eigenvalues -- 0.86875 0.87623 0.88000 0.89118 0.89665 Alpha virt. eigenvalues -- 0.90564 0.90831 0.91364 0.91927 0.92111 Alpha virt. eigenvalues -- 0.92813 0.93216 0.94611 0.94939 0.95469 Alpha virt. eigenvalues -- 0.95911 0.96283 0.96770 0.97213 0.97821 Alpha virt. eigenvalues -- 0.98164 1.00084 1.00478 1.01095 1.01255 Alpha virt. eigenvalues -- 1.02268 1.02633 1.03302 1.03704 1.04220 Alpha virt. eigenvalues -- 1.04840 1.05741 1.06323 1.06617 1.07065 Alpha virt. eigenvalues -- 1.08342 1.08665 1.08983 1.10078 1.10225 Alpha virt. eigenvalues -- 1.11068 1.11425 1.12054 1.12889 1.13612 Alpha virt. eigenvalues -- 1.15194 1.15259 1.16005 1.16810 1.17151 Alpha virt. eigenvalues -- 1.17675 1.17960 1.18505 1.18982 1.19598 Alpha virt. eigenvalues -- 1.20103 1.20462 1.21518 1.22266 1.22727 Alpha virt. eigenvalues -- 1.23994 1.24467 1.25712 1.26584 1.27593 Alpha virt. eigenvalues -- 1.28044 1.29099 1.29592 1.30293 1.31774 Alpha virt. eigenvalues -- 1.32762 1.32917 1.33236 1.34476 1.35101 Alpha virt. eigenvalues -- 1.35615 1.35785 1.36925 1.37133 1.37811 Alpha virt. eigenvalues -- 1.39141 1.39329 1.39552 1.40368 1.41077 Alpha virt. eigenvalues -- 1.42092 1.42457 1.43683 1.43960 1.45514 Alpha virt. eigenvalues -- 1.46060 1.46619 1.47046 1.47379 1.47735 Alpha virt. eigenvalues -- 1.49680 1.50177 1.50586 1.51863 1.53469 Alpha virt. eigenvalues -- 1.53733 1.54626 1.55113 1.55516 1.56341 Alpha virt. eigenvalues -- 1.56992 1.57310 1.57497 1.58612 1.58920 Alpha virt. eigenvalues -- 1.59580 1.59760 1.60096 1.60952 1.61262 Alpha virt. eigenvalues -- 1.62032 1.63140 1.63351 1.63916 1.64693 Alpha virt. eigenvalues -- 1.65363 1.65940 1.66513 1.67215 1.67570 Alpha virt. eigenvalues -- 1.68704 1.69093 1.69867 1.71009 1.72198 Alpha virt. eigenvalues -- 1.72718 1.73646 1.74386 1.75751 1.76431 Alpha virt. eigenvalues -- 1.76700 1.77069 1.77506 1.78675 1.79440 Alpha virt. eigenvalues -- 1.79715 1.80317 1.81027 1.82038 1.82680 Alpha virt. eigenvalues -- 1.83993 1.84634 1.85147 1.85404 1.86109 Alpha virt. eigenvalues -- 1.87653 1.88115 1.89172 1.89797 1.92078 Alpha virt. eigenvalues -- 1.92877 1.93328 1.94262 1.95060 1.96424 Alpha virt. eigenvalues -- 1.96554 1.97907 1.98472 2.00687 2.01222 Alpha virt. eigenvalues -- 2.01903 2.02500 2.03364 2.04510 2.05422 Alpha virt. eigenvalues -- 2.06587 2.08077 2.09123 2.09556 2.09619 Alpha virt. eigenvalues -- 2.10403 2.11815 2.13456 2.14459 2.14955 Alpha virt. eigenvalues -- 2.15741 2.16709 2.17166 2.17522 2.18106 Alpha virt. eigenvalues -- 2.20152 2.20568 2.21091 2.22765 2.23248 Alpha virt. eigenvalues -- 2.25486 2.25707 2.27611 2.29205 2.30609 Alpha virt. eigenvalues -- 2.31666 2.32846 2.33921 2.34515 2.36585 Alpha virt. eigenvalues -- 2.37602 2.38493 2.39699 2.40005 2.41105 Alpha virt. eigenvalues -- 2.44329 2.45942 2.46806 2.47436 2.49586 Alpha virt. eigenvalues -- 2.52070 2.53074 2.53362 2.55027 2.55451 Alpha virt. eigenvalues -- 2.57000 2.59182 2.60903 2.62252 2.64051 Alpha virt. eigenvalues -- 2.66176 2.67037 2.67440 2.70646 2.71602 Alpha virt. eigenvalues -- 2.73192 2.73665 2.76019 2.77896 2.80080 Alpha virt. eigenvalues -- 2.81199 2.83575 2.85823 2.89074 2.92206 Alpha virt. eigenvalues -- 2.92796 2.95219 2.95661 2.96655 2.98205 Alpha virt. eigenvalues -- 3.00751 3.01690 3.02842 3.06265 3.08048 Alpha virt. eigenvalues -- 3.09190 3.12675 3.15393 3.15988 3.20216 Alpha virt. eigenvalues -- 3.21610 3.22080 3.23303 3.25446 3.28140 Alpha virt. eigenvalues -- 3.29671 3.30736 3.31542 3.33296 3.34366 Alpha virt. eigenvalues -- 3.36100 3.37457 3.37983 3.39459 3.40831 Alpha virt. eigenvalues -- 3.42342 3.43060 3.45215 3.45546 3.46693 Alpha virt. eigenvalues -- 3.47620 3.49021 3.49045 3.50601 3.51661 Alpha virt. eigenvalues -- 3.53626 3.54177 3.54417 3.55711 3.56705 Alpha virt. eigenvalues -- 3.58089 3.58230 3.60147 3.61243 3.61771 Alpha virt. eigenvalues -- 3.62501 3.64100 3.65558 3.67144 3.67597 Alpha virt. eigenvalues -- 3.67884 3.70381 3.70868 3.71844 3.72279 Alpha virt. eigenvalues -- 3.72941 3.75311 3.75915 3.76643 3.77504 Alpha virt. eigenvalues -- 3.79583 3.79817 3.80854 3.82007 3.82834 Alpha virt. eigenvalues -- 3.85018 3.85616 3.87105 3.88731 3.89588 Alpha virt. eigenvalues -- 3.90573 3.92405 3.93747 3.94237 3.94967 Alpha virt. eigenvalues -- 3.96288 3.97871 3.99064 4.00156 4.01507 Alpha virt. eigenvalues -- 4.01928 4.03024 4.04262 4.04962 4.06105 Alpha virt. eigenvalues -- 4.07506 4.08297 4.10225 4.10413 4.11806 Alpha virt. eigenvalues -- 4.13164 4.14685 4.15273 4.15649 4.17862 Alpha virt. eigenvalues -- 4.18688 4.20340 4.21066 4.21769 4.24661 Alpha virt. eigenvalues -- 4.25290 4.26741 4.27068 4.27782 4.30384 Alpha virt. eigenvalues -- 4.31923 4.33589 4.34321 4.36054 4.38111 Alpha virt. eigenvalues -- 4.38851 4.40600 4.41968 4.44351 4.44520 Alpha virt. eigenvalues -- 4.45299 4.46041 4.48167 4.49171 4.51233 Alpha virt. eigenvalues -- 4.52895 4.54474 4.56174 4.57594 4.58396 Alpha virt. eigenvalues -- 4.59684 4.60439 4.60927 4.61943 4.63998 Alpha virt. eigenvalues -- 4.65819 4.66440 4.66668 4.67847 4.69325 Alpha virt. eigenvalues -- 4.70812 4.73780 4.74994 4.76567 4.77607 Alpha virt. eigenvalues -- 4.80026 4.80359 4.81697 4.83194 4.84963 Alpha virt. eigenvalues -- 4.88375 4.89761 4.91393 4.92295 4.93434 Alpha virt. eigenvalues -- 4.94963 4.97057 4.97490 4.98755 5.00468 Alpha virt. eigenvalues -- 5.01238 5.02518 5.03829 5.04967 5.06320 Alpha virt. eigenvalues -- 5.08494 5.09822 5.10822 5.12415 5.14121 Alpha virt. eigenvalues -- 5.15174 5.16420 5.16535 5.17575 5.17821 Alpha virt. eigenvalues -- 5.21059 5.23154 5.23990 5.24740 5.25939 Alpha virt. eigenvalues -- 5.26864 5.27206 5.28729 5.29828 5.31203 Alpha virt. eigenvalues -- 5.32068 5.33387 5.34511 5.35722 5.41042 Alpha virt. eigenvalues -- 5.41630 5.44078 5.45820 5.49551 5.50949 Alpha virt. eigenvalues -- 5.52425 5.53383 5.54968 5.57635 5.58386 Alpha virt. eigenvalues -- 5.61738 5.64624 5.65256 5.67920 5.74796 Alpha virt. eigenvalues -- 5.81451 5.82014 5.83129 5.84207 5.84972 Alpha virt. eigenvalues -- 5.86669 5.90080 5.91708 5.93948 5.94665 Alpha virt. eigenvalues -- 5.95795 5.99196 6.04434 6.06125 6.08911 Alpha virt. eigenvalues -- 6.09679 6.17604 6.33516 6.34327 6.37912 Alpha virt. eigenvalues -- 6.42718 6.48008 6.51821 6.53248 6.53430 Alpha virt. eigenvalues -- 6.57665 6.58011 6.59175 6.60259 6.61731 Alpha virt. eigenvalues -- 6.66813 6.68552 6.71274 6.73658 6.74887 Alpha virt. eigenvalues -- 6.77491 6.78820 6.81712 6.83171 6.87066 Alpha virt. eigenvalues -- 6.92465 6.96197 7.02930 7.03876 7.06023 Alpha virt. eigenvalues -- 7.08326 7.10428 7.13525 7.15672 7.21891 Alpha virt. eigenvalues -- 7.25520 7.30476 7.35400 7.42653 7.51205 Alpha virt. eigenvalues -- 7.55311 7.60519 7.68615 7.74519 7.86642 Alpha virt. eigenvalues -- 8.17888 8.37686 14.93891 15.30642 15.73254 Alpha virt. eigenvalues -- 17.12588 17.45935 17.52987 17.71930 18.05667 Alpha virt. eigenvalues -- 19.22378 Beta occ. eigenvalues -- -19.30485 -19.29736 -19.28601 -10.36869 -10.34814 Beta occ. eigenvalues -- -10.30419 -10.29736 -10.28870 -10.28581 -1.21166 Beta occ. eigenvalues -- -1.09341 -1.00826 -0.88908 -0.85434 -0.80292 Beta occ. eigenvalues -- -0.79536 -0.69584 -0.64447 -0.62047 -0.57327 Beta occ. eigenvalues -- -0.56383 -0.55568 -0.52964 -0.52064 -0.50590 Beta occ. eigenvalues -- -0.49402 -0.48756 -0.47465 -0.45911 -0.45805 Beta occ. eigenvalues -- -0.45553 -0.43615 -0.43054 -0.37501 -0.35936 Beta occ. eigenvalues -- -0.35161 Beta virt. eigenvalues -- -0.07598 0.02602 0.03403 0.03591 0.04330 Beta virt. eigenvalues -- 0.05176 0.05300 0.05878 0.06004 0.06366 Beta virt. eigenvalues -- 0.07451 0.07647 0.08036 0.09641 0.10088 Beta virt. eigenvalues -- 0.10544 0.10939 0.11030 0.11751 0.11862 Beta virt. eigenvalues -- 0.12282 0.12783 0.13148 0.13579 0.13888 Beta virt. eigenvalues -- 0.14076 0.14407 0.14956 0.15316 0.15737 Beta virt. eigenvalues -- 0.16164 0.16882 0.17496 0.17843 0.18245 Beta virt. eigenvalues -- 0.18920 0.19469 0.19922 0.20761 0.21717 Beta virt. eigenvalues -- 0.21933 0.22354 0.22540 0.23326 0.23885 Beta virt. eigenvalues -- 0.24229 0.24387 0.25060 0.25299 0.25780 Beta virt. eigenvalues -- 0.26486 0.26917 0.27263 0.27606 0.27848 Beta virt. eigenvalues -- 0.28547 0.29175 0.29603 0.29921 0.30213 Beta virt. eigenvalues -- 0.31138 0.31513 0.31832 0.32452 0.33203 Beta virt. eigenvalues -- 0.33515 0.34098 0.34309 0.34560 0.35270 Beta virt. eigenvalues -- 0.35606 0.35768 0.37035 0.37308 0.37346 Beta virt. eigenvalues -- 0.38228 0.38860 0.39053 0.39397 0.39712 Beta virt. eigenvalues -- 0.40262 0.40429 0.40999 0.41501 0.41737 Beta virt. eigenvalues -- 0.42227 0.42353 0.42792 0.43034 0.43638 Beta virt. eigenvalues -- 0.43733 0.44541 0.44973 0.45080 0.45777 Beta virt. eigenvalues -- 0.46193 0.46299 0.46859 0.47225 0.47619 Beta virt. eigenvalues -- 0.47831 0.48284 0.49224 0.49570 0.50065 Beta virt. eigenvalues -- 0.50651 0.51400 0.52056 0.52105 0.52656 Beta virt. eigenvalues -- 0.53135 0.53352 0.54401 0.54628 0.55571 Beta virt. eigenvalues -- 0.56194 0.57092 0.57367 0.58029 0.58433 Beta virt. eigenvalues -- 0.59198 0.59399 0.59889 0.60440 0.60909 Beta virt. eigenvalues -- 0.61262 0.61402 0.62521 0.62743 0.63460 Beta virt. eigenvalues -- 0.63900 0.64715 0.65503 0.66120 0.67401 Beta virt. eigenvalues -- 0.67835 0.68313 0.69091 0.69846 0.70943 Beta virt. eigenvalues -- 0.71781 0.72240 0.72593 0.73131 0.73955 Beta virt. eigenvalues -- 0.74484 0.74998 0.75356 0.76300 0.76981 Beta virt. eigenvalues -- 0.78461 0.78716 0.79108 0.79828 0.80252 Beta virt. eigenvalues -- 0.80782 0.81413 0.81565 0.82401 0.83227 Beta virt. eigenvalues -- 0.83402 0.83895 0.84772 0.85608 0.86158 Beta virt. eigenvalues -- 0.86369 0.86907 0.87684 0.88048 0.89146 Beta virt. eigenvalues -- 0.89700 0.90591 0.90892 0.91437 0.92005 Beta virt. eigenvalues -- 0.92217 0.92864 0.93259 0.94686 0.95073 Beta virt. eigenvalues -- 0.95522 0.95965 0.96345 0.96894 0.97238 Beta virt. eigenvalues -- 0.98050 0.98208 1.00175 1.00506 1.01151 Beta virt. eigenvalues -- 1.01340 1.02312 1.02722 1.03338 1.03803 Beta virt. eigenvalues -- 1.04265 1.04865 1.05775 1.06387 1.06683 Beta virt. eigenvalues -- 1.07089 1.08390 1.08712 1.09061 1.10129 Beta virt. eigenvalues -- 1.10356 1.11177 1.11476 1.12141 1.12942 Beta virt. eigenvalues -- 1.13688 1.15298 1.15322 1.16132 1.16853 Beta virt. eigenvalues -- 1.17220 1.17721 1.18027 1.18547 1.19001 Beta virt. eigenvalues -- 1.19654 1.20181 1.20605 1.21613 1.22468 Beta virt. eigenvalues -- 1.22794 1.24080 1.24528 1.25847 1.26642 Beta virt. eigenvalues -- 1.27644 1.28142 1.29218 1.29629 1.30431 Beta virt. eigenvalues -- 1.31840 1.32842 1.33025 1.33351 1.34558 Beta virt. eigenvalues -- 1.35153 1.35641 1.35831 1.37064 1.37321 Beta virt. eigenvalues -- 1.37926 1.39219 1.39425 1.39695 1.40463 Beta virt. eigenvalues -- 1.41182 1.42251 1.42498 1.43713 1.44177 Beta virt. eigenvalues -- 1.45599 1.46136 1.46739 1.47139 1.47524 Beta virt. eigenvalues -- 1.47802 1.49808 1.50579 1.50754 1.51922 Beta virt. eigenvalues -- 1.53529 1.53769 1.54682 1.55155 1.55604 Beta virt. eigenvalues -- 1.56421 1.57033 1.57334 1.57551 1.58707 Beta virt. eigenvalues -- 1.58990 1.59628 1.59800 1.60177 1.61021 Beta virt. eigenvalues -- 1.61339 1.62099 1.63248 1.63428 1.64011 Beta virt. eigenvalues -- 1.64806 1.65422 1.65992 1.66673 1.67390 Beta virt. eigenvalues -- 1.67687 1.68763 1.69213 1.69995 1.71112 Beta virt. eigenvalues -- 1.72279 1.72870 1.73719 1.74440 1.75818 Beta virt. eigenvalues -- 1.76459 1.76808 1.77165 1.77591 1.78835 Beta virt. eigenvalues -- 1.79520 1.79799 1.80450 1.81084 1.82122 Beta virt. eigenvalues -- 1.82770 1.84112 1.84676 1.85276 1.85442 Beta virt. eigenvalues -- 1.86275 1.87776 1.88161 1.89287 1.89966 Beta virt. eigenvalues -- 1.92164 1.92945 1.93464 1.94323 1.95165 Beta virt. eigenvalues -- 1.96561 1.96706 1.97980 1.98611 2.00780 Beta virt. eigenvalues -- 2.01280 2.01957 2.02779 2.03566 2.04681 Beta virt. eigenvalues -- 2.05515 2.06858 2.08140 2.09325 2.09664 Beta virt. eigenvalues -- 2.09745 2.10530 2.12009 2.13745 2.14698 Beta virt. eigenvalues -- 2.15074 2.15898 2.16806 2.17440 2.17660 Beta virt. eigenvalues -- 2.18255 2.20301 2.20721 2.21356 2.22820 Beta virt. eigenvalues -- 2.23332 2.25698 2.25830 2.28095 2.29360 Beta virt. eigenvalues -- 2.30988 2.31844 2.32988 2.34262 2.34705 Beta virt. eigenvalues -- 2.36769 2.37726 2.38661 2.39861 2.40207 Beta virt. eigenvalues -- 2.41247 2.44598 2.46097 2.47113 2.47582 Beta virt. eigenvalues -- 2.49710 2.52398 2.53198 2.53733 2.55233 Beta virt. eigenvalues -- 2.55984 2.57231 2.59659 2.61311 2.63003 Beta virt. eigenvalues -- 2.64549 2.66980 2.67293 2.67939 2.70934 Beta virt. eigenvalues -- 2.72156 2.73643 2.74067 2.76373 2.78137 Beta virt. eigenvalues -- 2.80418 2.81619 2.84014 2.86482 2.89487 Beta virt. eigenvalues -- 2.92492 2.93252 2.95756 2.96012 2.96997 Beta virt. eigenvalues -- 2.98675 3.01365 3.02258 3.03165 3.06461 Beta virt. eigenvalues -- 3.08288 3.09643 3.13066 3.15545 3.16254 Beta virt. eigenvalues -- 3.20320 3.21725 3.22236 3.23492 3.25654 Beta virt. eigenvalues -- 3.28303 3.29768 3.30859 3.31783 3.33370 Beta virt. eigenvalues -- 3.34535 3.36321 3.37564 3.38125 3.39688 Beta virt. eigenvalues -- 3.40963 3.42428 3.43147 3.45307 3.45605 Beta virt. eigenvalues -- 3.46792 3.47702 3.49110 3.49160 3.50713 Beta virt. eigenvalues -- 3.51747 3.53747 3.54322 3.54501 3.55842 Beta virt. eigenvalues -- 3.56828 3.58198 3.58313 3.60326 3.61341 Beta virt. eigenvalues -- 3.61894 3.62549 3.64229 3.65634 3.67350 Beta virt. eigenvalues -- 3.67674 3.68042 3.70486 3.70992 3.72042 Beta virt. eigenvalues -- 3.72435 3.73010 3.75394 3.76082 3.76829 Beta virt. eigenvalues -- 3.77747 3.79648 3.79912 3.80926 3.82213 Beta virt. eigenvalues -- 3.82927 3.85132 3.85786 3.87266 3.88801 Beta virt. eigenvalues -- 3.89664 3.90696 3.92493 3.93883 3.94426 Beta virt. eigenvalues -- 3.95214 3.96444 3.97951 3.99162 4.00286 Beta virt. eigenvalues -- 4.01587 4.02027 4.03149 4.04352 4.05023 Beta virt. eigenvalues -- 4.06249 4.07572 4.08422 4.10292 4.10545 Beta virt. eigenvalues -- 4.11902 4.13349 4.14866 4.15352 4.15741 Beta virt. eigenvalues -- 4.17995 4.18835 4.20474 4.21186 4.21933 Beta virt. eigenvalues -- 4.24824 4.25659 4.26884 4.27161 4.28046 Beta virt. eigenvalues -- 4.30497 4.32242 4.33641 4.34962 4.36246 Beta virt. eigenvalues -- 4.38241 4.39097 4.40802 4.42040 4.44469 Beta virt. eigenvalues -- 4.44599 4.45405 4.46193 4.48362 4.49268 Beta virt. eigenvalues -- 4.51314 4.53098 4.54612 4.56219 4.57666 Beta virt. eigenvalues -- 4.58635 4.59789 4.60537 4.61046 4.62048 Beta virt. eigenvalues -- 4.64087 4.65977 4.66599 4.66795 4.67968 Beta virt. eigenvalues -- 4.69408 4.70861 4.73853 4.75078 4.76676 Beta virt. eigenvalues -- 4.77790 4.80116 4.80531 4.81858 4.83270 Beta virt. eigenvalues -- 4.85033 4.88596 4.89908 4.91631 4.92362 Beta virt. eigenvalues -- 4.93590 4.95263 4.97125 4.97631 4.99448 Beta virt. eigenvalues -- 5.01030 5.01437 5.02588 5.04215 5.05147 Beta virt. eigenvalues -- 5.06415 5.08686 5.09958 5.10996 5.12475 Beta virt. eigenvalues -- 5.14243 5.15341 5.16550 5.16711 5.17774 Beta virt. eigenvalues -- 5.18071 5.21207 5.23266 5.24152 5.24792 Beta virt. eigenvalues -- 5.26257 5.27186 5.27970 5.28904 5.29970 Beta virt. eigenvalues -- 5.31275 5.32231 5.33484 5.34916 5.36191 Beta virt. eigenvalues -- 5.41182 5.41752 5.44260 5.45969 5.49800 Beta virt. eigenvalues -- 5.51068 5.52601 5.53471 5.55232 5.57743 Beta virt. eigenvalues -- 5.58523 5.61900 5.64700 5.65296 5.67988 Beta virt. eigenvalues -- 5.74889 5.81527 5.82086 5.83266 5.84287 Beta virt. eigenvalues -- 5.85084 5.86830 5.90127 5.91917 5.94037 Beta virt. eigenvalues -- 5.94735 5.96037 5.99266 6.04591 6.06892 Beta virt. eigenvalues -- 6.09572 6.10413 6.18071 6.33650 6.34442 Beta virt. eigenvalues -- 6.38806 6.44176 6.48289 6.52257 6.53604 Beta virt. eigenvalues -- 6.55530 6.58013 6.58753 6.60360 6.61762 Beta virt. eigenvalues -- 6.62186 6.67516 6.69214 6.72699 6.74547 Beta virt. eigenvalues -- 6.76528 6.78389 6.80904 6.83360 6.84965 Beta virt. eigenvalues -- 6.89958 6.93002 6.96343 7.03258 7.04943 Beta virt. eigenvalues -- 7.07566 7.09149 7.11217 7.17788 7.20357 Beta virt. eigenvalues -- 7.24573 7.28596 7.31968 7.35678 7.43312 Beta virt. eigenvalues -- 7.53898 7.57499 7.64347 7.69582 7.74761 Beta virt. eigenvalues -- 7.87642 8.18063 8.37758 14.94035 15.33096 Beta virt. eigenvalues -- 15.73745 17.12678 17.46005 17.53061 17.72139 Beta virt. eigenvalues -- 18.05706 19.22474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.808563 0.449596 0.479413 0.404776 -0.543560 0.043235 2 H 0.449596 0.372322 -0.006217 -0.012475 -0.073640 0.011173 3 H 0.479413 -0.006217 0.433669 -0.012680 -0.090957 -0.026876 4 H 0.404776 -0.012475 -0.012680 0.419256 -0.034513 -0.001932 5 C -0.543560 -0.073640 -0.090957 -0.034513 6.419737 -0.332039 6 C 0.043235 0.011173 -0.026876 -0.001932 -0.332039 6.442107 7 H -0.032773 -0.009902 0.008300 -0.002524 0.032477 0.146286 8 H -0.093078 0.003405 -0.049698 -0.002247 -0.175205 0.492345 9 C -0.026513 0.001065 0.004453 -0.001551 -0.031246 -0.117832 10 H 0.002513 0.002252 -0.001310 -0.000137 -0.017329 -0.025829 11 C -0.010419 -0.001661 0.000598 -0.000106 -0.005949 0.026065 12 H -0.000805 0.000154 -0.000460 0.000050 0.002288 0.010886 13 H 0.000586 -0.000074 0.000197 0.000002 -0.003889 0.002017 14 H -0.001865 -0.000381 0.000212 -0.000050 0.005838 -0.017714 15 C -0.094747 -0.016821 0.000329 -0.029966 -0.341324 -0.125137 16 H 0.009768 0.000785 0.000258 -0.002731 -0.119558 -0.049157 17 H -0.018340 -0.001882 -0.002724 0.000976 0.065642 -0.005440 18 H -0.041126 -0.004847 0.000167 -0.012766 -0.048614 0.006298 19 O 0.031779 -0.002194 0.026363 0.010656 -0.849497 0.182763 20 O -0.006117 -0.000897 -0.000608 0.000998 0.017651 0.146779 21 O 0.002786 0.000006 0.001446 -0.000620 0.006084 -0.045828 22 H 0.003256 0.000922 -0.000786 -0.000772 -0.015674 0.042737 7 8 9 10 11 12 1 C -0.032773 -0.093078 -0.026513 0.002513 -0.010419 -0.000805 2 H -0.009902 0.003405 0.001065 0.002252 -0.001661 0.000154 3 H 0.008300 -0.049698 0.004453 -0.001310 0.000598 -0.000460 4 H -0.002524 -0.002247 -0.001551 -0.000137 -0.000106 0.000050 5 C 0.032477 -0.175205 -0.031246 -0.017329 -0.005949 0.002288 6 C 0.146286 0.492345 -0.117832 -0.025829 0.026065 0.010886 7 H 0.584510 -0.126264 0.033203 -0.016767 0.024253 -0.017122 8 H -0.126264 0.770194 -0.120348 0.060761 -0.113200 0.010134 9 C 0.033203 -0.120348 6.056597 0.386493 -0.417917 0.015334 10 H -0.016767 0.060761 0.386493 0.643654 -0.207323 0.006124 11 C 0.024253 -0.113200 -0.417917 -0.207323 6.544762 0.363569 12 H -0.017122 0.010134 0.015334 0.006124 0.363569 0.365451 13 H 0.000164 -0.013910 -0.076263 -0.044129 0.462186 -0.014206 14 H 0.013017 -0.035921 -0.065339 -0.020815 0.455134 -0.009809 15 C 0.027331 0.027744 -0.022761 -0.015804 -0.007969 0.001428 16 H 0.004118 -0.000963 -0.017918 -0.009051 -0.000039 0.000812 17 H -0.011509 0.005126 -0.002929 -0.004702 0.000647 0.000578 18 H 0.003207 0.002728 0.012104 0.001507 -0.000306 -0.000204 19 O -0.000644 0.010516 0.009068 0.007003 -0.001853 -0.000008 20 O -0.005977 0.011770 -0.306265 -0.085313 0.093241 -0.011846 21 O -0.001748 -0.008165 0.014366 -0.032363 -0.004806 0.001156 22 H -0.004548 0.004994 -0.038706 0.007335 0.002717 0.000363 13 14 15 16 17 18 1 C 0.000586 -0.001865 -0.094747 0.009768 -0.018340 -0.041126 2 H -0.000074 -0.000381 -0.016821 0.000785 -0.001882 -0.004847 3 H 0.000197 0.000212 0.000329 0.000258 -0.002724 0.000167 4 H 0.000002 -0.000050 -0.029966 -0.002731 0.000976 -0.012766 5 C -0.003889 0.005838 -0.341324 -0.119558 0.065642 -0.048614 6 C 0.002017 -0.017714 -0.125137 -0.049157 -0.005440 0.006298 7 H 0.000164 0.013017 0.027331 0.004118 -0.011509 0.003207 8 H -0.013910 -0.035921 0.027744 -0.000963 0.005126 0.002728 9 C -0.076263 -0.065339 -0.022761 -0.017918 -0.002929 0.012104 10 H -0.044129 -0.020815 -0.015804 -0.009051 -0.004702 0.001507 11 C 0.462186 0.455134 -0.007969 -0.000039 0.000647 -0.000306 12 H -0.014206 -0.009809 0.001428 0.000812 0.000578 -0.000204 13 H 0.405614 0.004735 0.000087 -0.000285 0.000136 0.000028 14 H 0.004735 0.397001 -0.000287 -0.000183 -0.000340 0.000077 15 C 0.000087 -0.000287 6.542694 0.440925 0.336735 0.474685 16 H -0.000285 -0.000183 0.440925 0.393526 -0.019605 -0.003498 17 H 0.000136 -0.000340 0.336735 -0.019605 0.371970 -0.000688 18 H 0.000028 0.000077 0.474685 -0.003498 -0.000688 0.396065 19 O 0.000230 -0.000771 0.142007 0.046215 -0.010812 -0.009220 20 O 0.037214 0.024578 0.014649 -0.002236 0.001406 -0.001118 21 O -0.005508 -0.002518 -0.007210 0.010121 0.000994 0.001407 22 H -0.000665 -0.000632 -0.010893 -0.002383 -0.000042 -0.001678 19 20 21 22 1 C 0.031779 -0.006117 0.002786 0.003256 2 H -0.002194 -0.000897 0.000006 0.000922 3 H 0.026363 -0.000608 0.001446 -0.000786 4 H 0.010656 0.000998 -0.000620 -0.000772 5 C -0.849497 0.017651 0.006084 -0.015674 6 C 0.182763 0.146779 -0.045828 0.042737 7 H -0.000644 -0.005977 -0.001748 -0.004548 8 H 0.010516 0.011770 -0.008165 0.004994 9 C 0.009068 -0.306265 0.014366 -0.038706 10 H 0.007003 -0.085313 -0.032363 0.007335 11 C -0.001853 0.093241 -0.004806 0.002717 12 H -0.000008 -0.011846 0.001156 0.000363 13 H 0.000230 0.037214 -0.005508 -0.000665 14 H -0.000771 0.024578 -0.002518 -0.000632 15 C 0.142007 0.014649 -0.007210 -0.010893 16 H 0.046215 -0.002236 0.010121 -0.002383 17 H -0.010812 0.001406 0.000994 -0.000042 18 H -0.009220 -0.001118 0.001407 -0.001678 19 O 9.324753 -0.003915 -0.025131 0.019262 20 O -0.003915 8.746826 -0.176180 0.029527 21 O -0.025131 -0.176180 8.522059 0.177581 22 H 0.019262 0.029527 0.177581 0.546038 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.124430 -0.001928 0.012622 0.008433 -0.025833 -0.005328 2 H -0.001928 0.011320 -0.005732 -0.001043 0.018804 -0.009116 3 H 0.012622 -0.005732 0.008966 0.003064 -0.025258 0.006969 4 H 0.008433 -0.001043 0.003064 -0.002092 -0.006195 0.001886 5 C -0.025833 0.018804 -0.025258 -0.006195 0.074210 0.009628 6 C -0.005328 -0.009116 0.006969 0.001886 0.009628 -0.004991 7 H 0.002678 -0.004417 0.003127 0.000465 -0.005317 0.015628 8 H -0.004057 0.002326 -0.005553 -0.000884 0.000062 -0.007699 9 C -0.000898 0.001687 -0.000740 -0.000357 0.002770 -0.008268 10 H -0.000038 -0.000130 0.000034 0.000053 -0.000043 0.000568 11 C -0.000071 0.000266 -0.000178 -0.000025 -0.000617 0.000610 12 H -0.000083 0.000173 -0.000112 -0.000026 0.000127 -0.000002 13 H -0.000013 -0.000043 0.000026 0.000005 0.000409 -0.000137 14 H -0.000014 0.000029 -0.000006 -0.000001 -0.000132 0.000050 15 C 0.008297 0.007472 -0.002406 -0.003461 -0.001352 0.008662 16 H 0.001861 0.002367 -0.000802 -0.000768 -0.013969 -0.007643 17 H -0.000499 -0.003070 0.000768 0.000534 0.010572 0.005999 18 H -0.004163 0.000084 -0.000577 -0.000838 -0.008378 -0.000277 19 O 0.004577 -0.009166 0.013040 0.002810 -0.162189 0.011134 20 O 0.000068 -0.000053 0.000022 0.000008 0.001598 0.001127 21 O 0.000179 -0.000200 0.000145 0.000052 0.002517 0.001561 22 H -0.000218 0.000109 -0.000209 -0.000026 -0.001847 0.000204 7 8 9 10 11 12 1 C 0.002678 -0.004057 -0.000898 -0.000038 -0.000071 -0.000083 2 H -0.004417 0.002326 0.001687 -0.000130 0.000266 0.000173 3 H 0.003127 -0.005553 -0.000740 0.000034 -0.000178 -0.000112 4 H 0.000465 -0.000884 -0.000357 0.000053 -0.000025 -0.000026 5 C -0.005317 0.000062 0.002770 -0.000043 -0.000617 0.000127 6 C 0.015628 -0.007699 -0.008268 0.000568 0.000610 -0.000002 7 H 0.009567 -0.009855 0.000868 -0.001659 -0.000033 -0.001243 8 H -0.009855 0.022387 -0.003323 0.001375 0.000608 0.000658 9 C 0.000868 -0.003323 0.004856 -0.002173 0.000953 -0.000730 10 H -0.001659 0.001375 -0.002173 0.004176 -0.000711 0.000436 11 C -0.000033 0.000608 0.000953 -0.000711 0.000487 0.000936 12 H -0.001243 0.000658 -0.000730 0.000436 0.000936 0.000787 13 H 0.001177 -0.000539 0.001292 -0.000914 -0.002284 -0.001169 14 H -0.000181 0.000543 0.000754 0.000209 -0.000663 0.000255 15 C -0.009386 0.002405 0.005183 -0.001612 0.000562 0.000323 16 H -0.004830 0.001594 0.004743 -0.000577 0.000565 0.000311 17 H 0.002650 -0.000543 -0.003034 0.000570 -0.000342 -0.000144 18 H 0.000206 0.000383 0.000358 -0.000063 0.000048 0.000014 19 O -0.000523 0.001132 0.001445 0.001410 0.000188 0.000108 20 O -0.000177 0.000054 -0.000508 -0.000635 -0.000812 -0.000397 21 O 0.000839 -0.000873 -0.000687 -0.000398 0.001160 0.000014 22 H -0.000112 0.000920 -0.001101 -0.000011 -0.000570 -0.000025 13 14 15 16 17 18 1 C -0.000013 -0.000014 0.008297 0.001861 -0.000499 -0.004163 2 H -0.000043 0.000029 0.007472 0.002367 -0.003070 0.000084 3 H 0.000026 -0.000006 -0.002406 -0.000802 0.000768 -0.000577 4 H 0.000005 -0.000001 -0.003461 -0.000768 0.000534 -0.000838 5 C 0.000409 -0.000132 -0.001352 -0.013969 0.010572 -0.008378 6 C -0.000137 0.000050 0.008662 -0.007643 0.005999 -0.000277 7 H 0.001177 -0.000181 -0.009386 -0.004830 0.002650 0.000206 8 H -0.000539 0.000543 0.002405 0.001594 -0.000543 0.000383 9 C 0.001292 0.000754 0.005183 0.004743 -0.003034 0.000358 10 H -0.000914 0.000209 -0.001612 -0.000577 0.000570 -0.000063 11 C -0.002284 -0.000663 0.000562 0.000565 -0.000342 0.000048 12 H -0.001169 0.000255 0.000323 0.000311 -0.000144 0.000014 13 H 0.002166 -0.000666 -0.000031 -0.000122 0.000016 0.000006 14 H -0.000666 -0.000126 -0.000045 -0.000006 -0.000012 0.000002 15 C -0.000031 -0.000045 0.015126 0.010965 -0.010908 0.003669 16 H -0.000122 -0.000006 0.010965 0.017743 -0.010242 0.001634 17 H 0.000016 -0.000012 -0.010908 -0.010242 0.008671 0.000608 18 H 0.000006 0.000002 0.003669 0.001634 0.000608 0.001676 19 O -0.000196 0.000058 -0.004073 0.005467 -0.002410 0.006154 20 O 0.001051 -0.000022 -0.000699 -0.000724 0.000137 0.000017 21 O -0.000119 0.000106 -0.000642 -0.001578 0.000386 0.000035 22 H 0.000036 -0.000064 0.000396 0.000147 -0.000014 -0.000081 19 20 21 22 1 C 0.004577 0.000068 0.000179 -0.000218 2 H -0.009166 -0.000053 -0.000200 0.000109 3 H 0.013040 0.000022 0.000145 -0.000209 4 H 0.002810 0.000008 0.000052 -0.000026 5 C -0.162189 0.001598 0.002517 -0.001847 6 C 0.011134 0.001127 0.001561 0.000204 7 H -0.000523 -0.000177 0.000839 -0.000112 8 H 0.001132 0.000054 -0.000873 0.000920 9 C 0.001445 -0.000508 -0.000687 -0.001101 10 H 0.001410 -0.000635 -0.000398 -0.000011 11 C 0.000188 -0.000812 0.001160 -0.000570 12 H 0.000108 -0.000397 0.000014 -0.000025 13 H -0.000196 0.001051 -0.000119 0.000036 14 H 0.000058 -0.000022 0.000106 -0.000064 15 C -0.004073 -0.000699 -0.000642 0.000396 16 H 0.005467 -0.000724 -0.001578 0.000147 17 H -0.002410 0.000137 0.000386 -0.000014 18 H 0.006154 0.000017 0.000035 -0.000081 19 O 1.038414 -0.002248 -0.012306 0.005654 20 O -0.002248 0.002478 -0.001664 -0.000055 21 O -0.012306 -0.001664 0.046863 0.004068 22 H 0.005654 -0.000055 0.004068 -0.011027 Mulliken charges and spin densities: 1 2 1 C -1.366926 0.120002 2 H 0.289311 0.009739 3 H 0.236913 0.007209 4 H 0.278356 0.001596 5 C 2.133278 -0.130433 6 C -0.804907 0.020564 7 H 0.352915 -0.000528 8 H 0.339283 0.001122 9 C 0.712906 0.003089 10 H 0.363230 -0.000132 11 C -1.201621 0.000076 12 H 0.276134 0.000213 13 H 0.245734 -0.000051 14 H 0.256032 0.000066 15 C -1.335696 0.028445 16 H 0.321080 0.006135 17 H 0.294802 -0.000305 18 H 0.225794 0.000517 19 O -0.906569 0.898479 20 O -0.524166 -0.001436 21 O -0.427929 0.039458 22 H 0.242048 -0.003827 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.562346 0.138546 5 C 2.133278 -0.130433 6 C -0.112709 0.021159 9 C 1.076135 0.002956 11 C -0.423720 0.000305 15 C -0.494021 0.034792 19 O -0.906569 0.898479 20 O -0.524166 -0.001436 21 O -0.185881 0.035631 Electronic spatial extent (au): = 1376.1649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9671 Y= -3.4220 Z= 0.6177 Tot= 3.9951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3893 YY= -58.1190 ZZ= -55.3089 XY= 2.3000 XZ= -0.6568 YZ= -0.2055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2164 YY= -1.5133 ZZ= 1.2969 XY= 2.3000 XZ= -0.6568 YZ= -0.2055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4512 YYY= 7.7117 ZZZ= -4.4105 XYY= 2.5360 XXY= -7.8213 XXZ= 2.1808 XZZ= -1.3448 YZZ= 3.3947 YYZ= -2.3507 XYZ= 1.4843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1050.6231 YYYY= -461.3233 ZZZZ= -251.2096 XXXY= 6.1246 XXXZ= -10.2629 YYYX= -1.9465 YYYZ= -16.6850 ZZZX= -4.0843 ZZZY= 0.3100 XXYY= -271.6864 XXZZ= -220.8378 YYZZ= -117.3035 XXYZ= 4.2880 YYXZ= 4.3864 ZZXY= -2.3262 N-N= 5.063842892926D+02 E-N=-2.092863024990D+03 KE= 4.589790769428D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.06865 77.17917 27.53944 25.74420 2 H(1) 0.00768 34.34892 12.25655 11.45757 3 H(1) -0.00157 -7.01825 -2.50429 -2.34104 4 H(1) -0.00140 -6.26109 -2.23411 -2.08847 5 C(13) -0.02769 -31.13136 -11.10844 -10.38430 6 C(13) 0.00654 7.34923 2.62239 2.45144 7 H(1) -0.00004 -0.18677 -0.06664 -0.06230 8 H(1) -0.00010 -0.46539 -0.16606 -0.15524 9 C(13) 0.00126 1.41601 0.50527 0.47233 10 H(1) -0.00002 -0.07557 -0.02696 -0.02521 11 C(13) 0.00009 0.10387 0.03706 0.03465 12 H(1) 0.00000 0.00184 0.00066 0.00061 13 H(1) 0.00014 0.64606 0.23053 0.21550 14 H(1) 0.00000 -0.02073 -0.00740 -0.00692 15 C(13) 0.01386 15.58372 5.56066 5.19817 16 H(1) -0.00045 -2.03344 -0.72558 -0.67828 17 H(1) 0.00061 2.71503 0.96879 0.90564 18 H(1) -0.00032 -1.41090 -0.50344 -0.47062 19 O(17) 0.03302 -20.01907 -7.14330 -6.67764 20 O(17) 0.00046 -0.27737 -0.09897 -0.09252 21 O(17) 0.00112 -0.67780 -0.24186 -0.22609 22 H(1) -0.00214 -9.56539 -3.41317 -3.19067 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.031333 0.025965 -0.057298 2 Atom -0.006399 0.011071 -0.004672 3 Atom -0.010057 0.002123 0.007934 4 Atom 0.018970 -0.004348 -0.014622 5 Atom -0.007965 0.011190 -0.003226 6 Atom 0.002426 0.012800 -0.015226 7 Atom -0.001548 0.005582 -0.004034 8 Atom -0.000228 0.004379 -0.004151 9 Atom 0.004858 -0.001098 -0.003760 10 Atom 0.002061 -0.001617 -0.000444 11 Atom 0.002205 -0.000419 -0.001786 12 Atom 0.000553 0.000487 -0.001041 13 Atom 0.001378 -0.000393 -0.000985 14 Atom 0.001294 -0.000006 -0.001289 15 Atom -0.023057 -0.020850 0.043907 16 Atom -0.006393 -0.006107 0.012501 17 Atom -0.005399 0.001909 0.003490 18 Atom -0.000616 -0.006507 0.007123 19 Atom 0.897811 -1.154421 0.256610 20 Atom 0.026678 -0.015302 -0.011376 21 Atom 0.157546 -0.044085 -0.113461 22 Atom 0.031687 -0.015155 -0.016533 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.101717 -0.040965 0.040244 2 Atom -0.004174 -0.002052 -0.007925 3 Atom -0.008678 -0.005092 0.011562 4 Atom -0.005564 0.000252 -0.000216 5 Atom -0.015095 -0.033931 -0.010434 6 Atom 0.021694 0.001619 0.001056 7 Atom 0.003756 -0.000923 -0.002485 8 Atom 0.007887 0.003629 0.004901 9 Atom 0.005852 -0.003317 -0.002091 10 Atom 0.002558 -0.004286 -0.002428 11 Atom 0.002033 -0.000358 -0.000286 12 Atom 0.001595 -0.000560 -0.000531 13 Atom 0.001088 -0.000525 -0.000188 14 Atom 0.001768 0.000369 0.000304 15 Atom -0.002269 0.014021 -0.012352 16 Atom -0.001487 -0.003151 -0.002591 17 Atom -0.001048 0.000846 -0.005563 18 Atom -0.000419 0.009122 -0.001779 19 Atom -1.215675 -2.282313 1.051029 20 Atom 0.001998 -0.003163 -0.005916 21 Atom -0.126942 -0.034633 0.021960 22 Atom -0.023680 -0.009929 -0.005420 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0736 -9.875 -3.524 -3.294 -0.1326 -0.4849 0.8644 1 C(13) Bbb -0.0730 -9.794 -3.495 -3.267 0.7122 0.5599 0.4234 Bcc 0.1466 19.669 7.018 6.561 0.6893 -0.6718 -0.2711 Baa -0.0109 -5.826 -2.079 -1.943 0.6426 0.3648 0.6738 2 H(1) Bbb -0.0039 -2.083 -0.743 -0.695 0.7520 -0.1321 -0.6457 Bcc 0.0148 7.909 2.822 2.638 -0.1465 0.9217 -0.3593 Baa -0.0146 -7.797 -2.782 -2.601 0.8707 0.4888 -0.0540 3 H(1) Bbb -0.0053 -2.831 -1.010 -0.944 0.3879 -0.6152 0.6864 Bcc 0.0199 10.628 3.792 3.545 -0.3023 0.6186 0.7252 Baa -0.0146 -7.804 -2.785 -2.603 -0.0044 0.0186 0.9998 4 H(1) Bbb -0.0056 -2.990 -1.067 -0.998 0.2210 0.9751 -0.0172 Bcc 0.0202 10.795 3.852 3.601 0.9753 -0.2209 0.0084 Baa -0.0454 -6.097 -2.176 -2.034 0.7038 0.3057 0.6413 5 C(13) Bbb 0.0165 2.211 0.789 0.737 -0.0787 0.9307 -0.3573 Bcc 0.0290 3.887 1.387 1.297 0.7060 -0.2010 -0.6791 Baa -0.0157 -2.105 -0.751 -0.702 -0.4356 0.3003 0.8486 6 C(13) Bbb -0.0143 -1.920 -0.685 -0.641 0.6532 -0.5432 0.5275 Bcc 0.0300 4.025 1.436 1.343 0.6194 0.7840 0.0405 Baa -0.0046 -2.475 -0.883 -0.826 0.0053 0.2344 0.9721 7 H(1) Bbb -0.0031 -1.681 -0.600 -0.561 0.9238 -0.3732 0.0850 Bcc 0.0078 4.155 1.483 1.386 0.3827 0.8976 -0.2186 Baa -0.0064 -3.408 -1.216 -1.137 -0.0933 -0.3551 0.9302 8 H(1) Bbb -0.0061 -3.274 -1.168 -1.092 0.8213 -0.5556 -0.1297 Bcc 0.0125 6.682 2.384 2.229 0.5628 0.7518 0.3435 Baa -0.0049 -0.660 -0.236 -0.220 0.1320 0.3126 0.9407 9 C(13) Bbb -0.0047 -0.628 -0.224 -0.209 -0.5606 0.8061 -0.1893 Bcc 0.0096 1.288 0.460 0.430 0.8175 0.5024 -0.2817 Baa -0.0038 -2.052 -0.732 -0.684 0.4099 0.4147 0.8124 10 H(1) Bbb -0.0029 -1.546 -0.552 -0.516 -0.5488 0.8236 -0.1435 Bcc 0.0067 3.598 1.284 1.200 0.7286 0.3870 -0.5651 Baa -0.0018 -0.248 -0.088 -0.083 -0.0411 0.2523 0.9668 11 C(13) Bbb -0.0015 -0.202 -0.072 -0.067 -0.4840 0.8415 -0.2402 Bcc 0.0034 0.450 0.161 0.150 0.8741 0.4777 -0.0875 Baa -0.0012 -0.651 -0.232 -0.217 0.2181 0.0981 0.9710 12 H(1) Bbb -0.0011 -0.573 -0.205 -0.191 -0.6835 0.7255 0.0803 Bcc 0.0023 1.224 0.437 0.408 0.6966 0.6812 -0.2253 Baa -0.0011 -0.589 -0.210 -0.196 0.2743 -0.1691 0.9467 13 H(1) Bbb -0.0009 -0.477 -0.170 -0.159 -0.3657 0.8921 0.2653 Bcc 0.0020 1.066 0.380 0.356 0.8894 0.4190 -0.1829 Baa -0.0014 -0.725 -0.259 -0.242 0.0771 -0.3132 0.9466 14 H(1) Bbb -0.0012 -0.655 -0.234 -0.219 -0.5768 0.7604 0.2986 Bcc 0.0026 1.380 0.493 0.460 0.8133 0.5690 0.1221 Baa -0.0259 -3.474 -1.240 -1.159 0.9753 -0.0727 -0.2088 15 C(13) Bbb -0.0231 -3.099 -1.106 -1.034 0.1071 0.9815 0.1585 Bcc 0.0490 6.573 2.345 2.192 0.1934 -0.1770 0.9650 Baa -0.0085 -4.553 -1.625 -1.519 0.7334 0.6526 0.1903 16 H(1) Bbb -0.0048 -2.539 -0.906 -0.847 -0.6634 0.7482 -0.0088 Bcc 0.0133 7.092 2.531 2.366 -0.1481 -0.1198 0.9817 Baa -0.0055 -2.960 -1.056 -0.987 0.9915 0.1297 -0.0129 17 H(1) Bbb -0.0029 -1.546 -0.552 -0.516 -0.0889 0.7453 0.6608 Bcc 0.0084 4.506 1.608 1.503 0.0954 -0.6540 0.7504 Baa -0.0073 -3.887 -1.387 -1.297 -0.5572 0.7044 0.4398 18 H(1) Bbb -0.0060 -3.215 -1.147 -1.072 0.6241 0.7046 -0.3377 Bcc 0.0133 7.102 2.534 2.369 0.5477 -0.0863 0.8322 Baa -1.7289 125.099 44.638 41.728 0.7007 0.2912 0.6513 19 O(17) Bbb -1.7147 124.077 44.274 41.388 0.0346 0.8980 -0.4387 Bcc 3.4436 -249.176 -88.912 -83.116 0.7126 -0.3299 -0.6191 Baa -0.0196 1.416 0.505 0.472 0.0051 0.8100 0.5865 20 O(17) Bbb -0.0075 0.544 0.194 0.181 0.1085 -0.5835 0.8049 Bcc 0.0271 -1.960 -0.699 -0.654 0.9941 0.0595 -0.0909 Baa -0.1199 8.675 3.096 2.894 -0.0312 -0.3259 0.9449 21 O(17) Bbb -0.1039 7.516 2.682 2.507 0.4484 0.8403 0.3046 Bcc 0.2238 -16.191 -5.777 -5.401 0.8933 -0.4332 -0.1200 Baa -0.0308 -16.425 -5.861 -5.479 0.3716 0.7518 0.5447 22 H(1) Bbb -0.0117 -6.218 -2.219 -2.074 -0.1090 -0.5474 0.8298 Bcc 0.0424 22.643 8.080 7.553 0.9220 -0.3677 -0.1214 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001683627 0.000796252 0.000801106 2 1 -0.000817010 0.003795056 -0.001290459 3 1 0.000156459 0.000400610 0.003665310 4 1 -0.003335316 -0.001645953 -0.000156097 5 6 0.000166379 0.002669926 -0.001460497 6 6 0.000395578 0.000723628 0.000604584 7 1 -0.000370035 0.003449626 -0.001147551 8 1 0.000290174 0.000651199 0.003380304 9 6 -0.002106577 0.004538024 -0.003471033 10 1 0.000379170 -0.000955634 -0.003054145 11 6 0.001240735 0.000320449 0.000495323 12 1 -0.000459116 0.003514770 -0.001893446 13 1 0.003747133 -0.001144079 -0.001252694 14 1 0.000997925 0.001138083 0.003490942 15 6 -0.000794809 -0.000135332 -0.001422717 16 1 0.001900136 -0.001898008 -0.002095121 17 1 -0.000444126 0.003279044 -0.002367377 18 1 -0.003230889 -0.001776536 -0.000954672 19 8 0.001488628 -0.008943567 0.003420298 20 8 0.010973620 0.004741286 0.009107189 21 8 0.000445939 -0.011591367 -0.012517242 22 1 -0.008940371 -0.001927478 0.008117997 ------------------------------------------------------------------- Cartesian Forces: Max 0.012517242 RMS 0.003866545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016488034 RMS 0.003143261 Search for a local minimum. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00254 0.00370 Eigenvalues --- 0.00659 0.01168 0.02939 0.04220 0.04253 Eigenvalues --- 0.04653 0.04857 0.05499 0.05517 0.05594 Eigenvalues --- 0.05595 0.05655 0.05805 0.05829 0.07459 Eigenvalues --- 0.07757 0.09237 0.12843 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16116 0.17571 Eigenvalues --- 0.18038 0.19625 0.22061 0.25000 0.26390 Eigenvalues --- 0.27431 0.28234 0.28638 0.29428 0.33807 Eigenvalues --- 0.33913 0.34015 0.34053 0.34111 0.34139 Eigenvalues --- 0.34168 0.34307 0.34331 0.34386 0.34398 Eigenvalues --- 0.34439 0.38495 0.39636 0.48133 0.50851 RFO step: Lambda=-3.62486014D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08439107 RMS(Int)= 0.00161160 Iteration 2 RMS(Cart)= 0.00273880 RMS(Int)= 0.00001166 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00001155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07096 -0.00406 0.00000 -0.01176 -0.01176 2.05920 R2 2.06664 -0.00366 0.00000 -0.01052 -0.01052 2.05612 R3 2.06595 -0.00369 0.00000 -0.01060 -0.01060 2.05535 R4 2.95800 -0.00724 0.00000 -0.02707 -0.02707 2.93093 R5 2.93399 -0.00764 0.00000 -0.02748 -0.02748 2.90651 R6 2.91629 -0.00724 0.00000 -0.02533 -0.02533 2.89096 R7 2.61797 -0.00956 0.00000 -0.01971 -0.01971 2.59827 R8 2.07657 -0.00364 0.00000 -0.01066 -0.01066 2.06591 R9 2.07476 -0.00344 0.00000 -0.01004 -0.01004 2.06473 R10 2.90765 -0.00627 0.00000 -0.02161 -0.02161 2.88605 R11 2.07305 -0.00315 0.00000 -0.00917 -0.00917 2.06388 R12 2.89118 -0.00672 0.00000 -0.02255 -0.02255 2.86863 R13 2.72050 -0.01022 0.00000 -0.02555 -0.02555 2.69495 R14 2.07048 -0.00400 0.00000 -0.01158 -0.01158 2.05890 R15 2.06775 -0.00409 0.00000 -0.01179 -0.01179 2.05596 R16 2.07143 -0.00374 0.00000 -0.01086 -0.01086 2.06057 R17 2.06684 -0.00333 0.00000 -0.00957 -0.00957 2.05726 R18 2.07242 -0.00400 0.00000 -0.01163 -0.01163 2.06078 R19 2.06815 -0.00377 0.00000 -0.01089 -0.01089 2.05727 R20 2.73652 -0.01649 0.00000 -0.04243 -0.04243 2.69408 R21 1.85716 -0.01220 0.00000 -0.02382 -0.02382 1.83334 A1 1.90518 0.00047 0.00000 0.00239 0.00238 1.90757 A2 1.90581 0.00047 0.00000 0.00247 0.00246 1.90828 A3 1.88610 -0.00061 0.00000 -0.00416 -0.00417 1.88193 A4 1.90626 0.00058 0.00000 0.00437 0.00436 1.91062 A5 1.93274 -0.00044 0.00000 -0.00250 -0.00250 1.93024 A6 1.92738 -0.00046 0.00000 -0.00254 -0.00254 1.92484 A7 1.89316 -0.00010 0.00000 -0.00203 -0.00203 1.89114 A8 1.90687 0.00122 0.00000 0.00489 0.00488 1.91174 A9 1.78976 -0.00088 0.00000 -0.00554 -0.00553 1.78422 A10 1.97819 -0.00137 0.00000 -0.00766 -0.00765 1.97054 A11 1.96441 0.00103 0.00000 0.00791 0.00792 1.97233 A12 1.92112 0.00020 0.00000 0.00266 0.00267 1.92379 A13 1.87213 0.00006 0.00000 -0.00475 -0.00480 1.86733 A14 1.88923 -0.00013 0.00000 0.00327 0.00325 1.89249 A15 2.07059 -0.00013 0.00000 -0.00113 -0.00117 2.06941 A16 1.86807 0.00013 0.00000 0.00286 0.00289 1.87097 A17 1.87325 -0.00048 0.00000 -0.00872 -0.00875 1.86450 A18 1.88152 0.00056 0.00000 0.00872 0.00871 1.89024 A19 1.94301 0.00018 0.00000 -0.00156 -0.00159 1.94142 A20 1.94068 -0.00195 0.00000 -0.01117 -0.01118 1.92951 A21 1.97058 0.00101 0.00000 0.00663 0.00664 1.97722 A22 1.91233 0.00070 0.00000 0.00162 0.00159 1.91392 A23 1.87600 -0.00039 0.00000 0.00236 0.00235 1.87836 A24 1.81589 0.00052 0.00000 0.00275 0.00278 1.81867 A25 1.92358 -0.00033 0.00000 -0.00210 -0.00210 1.92148 A26 1.92440 -0.00034 0.00000 -0.00163 -0.00163 1.92277 A27 1.93559 -0.00082 0.00000 -0.00536 -0.00537 1.93022 A28 1.89664 0.00042 0.00000 0.00323 0.00323 1.89987 A29 1.89061 0.00050 0.00000 0.00223 0.00222 1.89282 A30 1.89205 0.00062 0.00000 0.00395 0.00395 1.89600 A31 1.92765 -0.00077 0.00000 -0.00490 -0.00491 1.92274 A32 1.93197 -0.00080 0.00000 -0.00539 -0.00541 1.92656 A33 1.91980 -0.00036 0.00000 -0.00154 -0.00154 1.91826 A34 1.89764 0.00067 0.00000 0.00277 0.00275 1.90039 A35 1.88706 0.00069 0.00000 0.00521 0.00521 1.89227 A36 1.89881 0.00064 0.00000 0.00428 0.00428 1.90309 A37 1.90315 -0.00253 0.00000 -0.00997 -0.00997 1.89318 A38 1.76819 -0.00124 0.00000 -0.00755 -0.00755 1.76065 D1 -1.08346 0.00055 0.00000 0.00352 0.00352 -1.07994 D2 1.08073 -0.00043 0.00000 -0.00415 -0.00415 1.07658 D3 3.11847 -0.00013 0.00000 -0.00183 -0.00183 3.11664 D4 1.00243 0.00049 0.00000 0.00239 0.00239 1.00483 D5 -3.11656 -0.00050 0.00000 -0.00528 -0.00527 -3.12184 D6 -1.07882 -0.00020 0.00000 -0.00295 -0.00296 -1.08177 D7 3.11620 0.00061 0.00000 0.00453 0.00453 3.12074 D8 -1.00280 -0.00037 0.00000 -0.00313 -0.00313 -1.00593 D9 1.03495 -0.00007 0.00000 -0.00081 -0.00082 1.03413 D10 1.05591 0.00014 0.00000 -0.07878 -0.07877 0.97713 D11 -0.95433 0.00002 0.00000 -0.08132 -0.08130 -1.03563 D12 -3.10366 -0.00054 0.00000 -0.09520 -0.09519 3.08434 D13 -1.06506 -0.00044 0.00000 -0.07852 -0.07853 -1.14359 D14 -3.07529 -0.00056 0.00000 -0.08106 -0.08107 3.12683 D15 1.05856 -0.00112 0.00000 -0.09495 -0.09495 0.96361 D16 3.02374 -0.00043 0.00000 -0.08242 -0.08243 2.94131 D17 1.01351 -0.00055 0.00000 -0.08496 -0.08496 0.92855 D18 -1.13583 -0.00111 0.00000 -0.09884 -0.09884 -1.23467 D19 3.02355 0.00007 0.00000 0.00192 0.00193 3.02548 D20 -1.15701 -0.00012 0.00000 -0.00136 -0.00135 -1.15836 D21 0.94193 -0.00007 0.00000 -0.00048 -0.00048 0.94146 D22 -1.14637 -0.00010 0.00000 -0.00229 -0.00230 -1.14867 D23 0.95625 -0.00029 0.00000 -0.00558 -0.00558 0.95067 D24 3.05519 -0.00024 0.00000 -0.00470 -0.00470 3.05049 D25 1.07094 0.00036 0.00000 0.00449 0.00448 1.07542 D26 -3.10963 0.00017 0.00000 0.00121 0.00121 -3.10842 D27 -1.01068 0.00022 0.00000 0.00208 0.00208 -1.00860 D28 -0.87206 -0.00015 0.00000 -0.01550 -0.01550 -0.88756 D29 -3.00976 0.00021 0.00000 -0.00856 -0.00858 -3.01834 D30 1.23993 0.00020 0.00000 -0.00887 -0.00887 1.23106 D31 1.25099 -0.00056 0.00000 -0.02993 -0.02991 1.22108 D32 -0.88671 -0.00020 0.00000 -0.02299 -0.02299 -0.90969 D33 -2.92020 -0.00020 0.00000 -0.02330 -0.02328 -2.94348 D34 -3.02522 -0.00036 0.00000 -0.02666 -0.02666 -3.05189 D35 1.12027 -0.00001 0.00000 -0.01972 -0.01975 1.10052 D36 -0.91323 -0.00001 0.00000 -0.02003 -0.02004 -0.93326 D37 1.07094 -0.00045 0.00000 -0.00653 -0.00653 1.06441 D38 -3.11840 -0.00035 0.00000 -0.00489 -0.00489 -3.12330 D39 -1.02256 -0.00033 0.00000 -0.00449 -0.00449 -1.02705 D40 -1.08438 0.00016 0.00000 0.00194 0.00195 -1.08243 D41 1.00946 0.00026 0.00000 0.00358 0.00358 1.01304 D42 3.10531 0.00028 0.00000 0.00399 0.00399 3.10929 D43 -3.08603 0.00004 0.00000 -0.00288 -0.00288 -3.08890 D44 -0.99219 0.00014 0.00000 -0.00124 -0.00124 -0.99343 D45 1.10366 0.00016 0.00000 -0.00083 -0.00084 1.10282 D46 -1.39243 -0.00148 0.00000 -0.05516 -0.05516 -1.44759 D47 0.75722 -0.00086 0.00000 -0.05113 -0.05112 0.70610 D48 2.78449 0.00000 0.00000 -0.04696 -0.04696 2.73753 D49 1.66408 -0.00091 0.00000 -0.08946 -0.08946 1.57462 Item Value Threshold Converged? Maximum Force 0.016488 0.000450 NO RMS Force 0.003143 0.000300 NO Maximum Displacement 0.413741 0.001800 NO RMS Displacement 0.084287 0.001200 NO Predicted change in Energy=-1.986915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.478089 -0.868227 -0.695721 2 1 0 2.554421 -1.839868 -0.208387 3 1 0 2.312715 -1.012507 -1.761408 4 1 0 3.402457 -0.315552 -0.543846 5 6 0 1.286320 -0.108793 -0.056590 6 6 0 0.001693 -0.911607 -0.322764 7 1 0 0.165336 -1.917037 0.074078 8 1 0 -0.127810 -1.007925 -1.403383 9 6 0 -1.310800 -0.408692 0.274624 10 1 0 -1.207996 -0.208622 1.343366 11 6 0 -2.420927 -1.419096 0.048661 12 1 0 -2.173273 -2.362223 0.534702 13 1 0 -3.356642 -1.046563 0.460158 14 1 0 -2.558689 -1.605684 -1.016796 15 6 0 1.556442 0.105462 1.433884 16 1 0 0.784199 0.738141 1.868085 17 1 0 1.566559 -0.850096 1.959277 18 1 0 2.519074 0.595495 1.569475 19 8 0 1.316283 1.093625 -0.722744 20 8 0 -1.791420 0.783258 -0.343469 21 8 0 -1.126125 1.897740 0.246261 22 1 0 -0.354940 1.979992 -0.336594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089682 0.000000 3 H 1.088050 1.776182 0.000000 4 H 1.087644 1.776298 1.776440 0.000000 5 C 1.550982 2.151219 2.185541 2.181331 0.000000 6 C 2.504699 2.718671 2.724096 3.459675 1.538059 7 H 2.653568 2.406963 2.966213 3.664087 2.131532 8 H 2.703888 3.051968 2.466650 3.698779 2.149896 9 C 3.938073 4.149879 4.199985 4.784700 2.635274 10 H 4.263822 4.384596 4.762484 4.982898 2.862071 11 C 4.985772 4.999722 5.084194 5.956566 3.933402 12 H 5.037970 4.814159 5.217082 6.036629 4.170894 13 H 5.950795 6.001413 6.089181 6.872250 4.764823 14 H 5.100595 5.181917 4.963555 6.117465 4.236363 15 C 2.516490 2.734469 3.468673 2.737963 1.529831 16 H 3.467389 3.753871 4.309797 3.712540 2.161896 17 H 2.807175 2.579590 3.798239 3.149902 2.166053 18 H 2.697272 3.015466 3.704461 2.465055 2.158655 19 O 2.280217 3.225357 2.550979 2.523867 1.374943 20 O 4.591317 5.077929 4.698855 5.312616 3.217225 21 O 4.639856 5.265248 4.932128 5.102057 3.152425 22 H 4.033284 4.803347 4.254589 4.408005 2.671171 6 7 8 9 10 6 C 0.000000 7 H 1.093231 0.000000 8 H 1.092605 1.759349 0.000000 9 C 1.527230 2.119977 2.138750 0.000000 10 H 2.175666 2.532946 3.057829 1.092156 0.000000 11 C 2.502916 2.633885 2.745156 1.518012 2.147722 12 H 2.751366 2.424759 3.126375 2.151229 2.494734 13 H 3.451028 3.648440 3.728222 2.150994 2.469592 14 H 2.742076 2.950806 2.532970 2.158190 3.057208 15 C 2.556850 2.806199 3.482300 3.135173 2.783695 16 H 2.851982 3.263652 3.818771 2.871125 2.267274 17 H 2.767725 2.579878 3.768724 3.363345 2.913588 18 H 3.491293 3.753547 4.291251 4.165689 3.819526 19 O 2.430861 3.320195 2.639164 3.186418 3.512355 20 O 2.467437 3.360778 2.664460 1.426106 2.041965 21 O 3.080291 4.031135 3.487241 2.313987 2.376364 22 H 2.913541 3.952996 3.180766 2.644440 2.887905 11 12 13 14 15 11 C 0.000000 12 H 1.089523 0.000000 13 H 1.087968 1.771124 0.000000 14 H 1.090409 1.768628 1.769390 0.000000 15 C 4.479127 4.561663 5.139426 5.086074 0.000000 16 H 4.270458 4.487405 4.723769 4.999095 1.088656 17 H 4.458056 4.278117 5.150133 5.142528 1.090519 18 H 5.547528 5.642426 6.200886 6.108818 1.088659 19 O 4.568979 5.069621 5.274077 4.731611 2.384362 20 O 2.323877 3.288016 2.538500 2.597905 3.850528 21 O 3.566085 4.396249 3.699984 3.990180 3.437859 22 H 3.996313 4.787517 4.336481 4.263362 3.209647 16 17 18 19 20 16 H 0.000000 17 H 1.772823 0.000000 18 H 1.766156 1.774532 0.000000 19 O 2.668684 3.321736 2.636116 0.000000 20 O 3.395117 4.387084 4.719637 3.146108 0.000000 21 O 2.761218 4.211363 4.090747 2.747895 1.425647 22 H 2.774967 4.119779 3.716166 1.930736 1.869677 21 22 21 O 0.000000 22 H 0.970160 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.499708 -0.885818 -0.567144 2 1 0 2.571747 -1.818160 -0.007720 3 1 0 2.363919 -1.109757 -1.623206 4 1 0 3.414770 -0.313505 -0.432645 5 6 0 1.284709 -0.094444 -0.016646 6 6 0 0.014783 -0.928500 -0.255944 7 1 0 0.176798 -1.900240 0.218004 8 1 0 -0.085179 -1.105318 -1.329503 9 6 0 -1.317502 -0.397311 0.268733 10 1 0 -1.244837 -0.118189 1.322116 11 6 0 -2.412214 -1.433543 0.089319 12 1 0 -2.169139 -2.335690 0.649768 13 1 0 -3.361783 -1.041948 0.447992 14 1 0 -2.520030 -1.699357 -0.962684 15 6 0 1.513325 0.231608 1.460448 16 1 0 0.724248 0.886068 1.826795 17 1 0 1.518025 -0.682618 2.054923 18 1 0 2.467627 0.740670 1.584316 19 8 0 1.321607 1.056057 -0.768613 20 8 0 -1.792168 0.740751 -0.447706 21 8 0 -1.152680 1.902673 0.075230 22 1 0 -0.367085 1.950242 -0.492034 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3192688 1.1671575 0.9598011 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 510.3421422429 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 = 510.3273034560 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.99D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-f03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999389 0.033739 0.007923 -0.004629 Ang= 4.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -462.014178652 A.U. after 20 cycles NFock= 20 Conv=0.69D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001489719 -0.000544911 0.000073891 2 1 0.000172014 -0.000061140 -0.000188612 3 1 0.000068260 -0.000157525 0.000028752 4 1 0.000074441 -0.000131890 -0.000226416 5 6 -0.000829693 0.001164062 -0.003080082 6 6 0.000404894 -0.000532126 0.001123835 7 1 -0.000253749 -0.000268222 -0.000403304 8 1 -0.000081284 0.000205573 0.000120265 9 6 -0.003892551 0.000099811 -0.002491384 10 1 0.000147931 -0.000328292 -0.000111467 11 6 -0.000168736 -0.001361594 0.000924606 12 1 -0.000358271 -0.000224507 -0.000234187 13 1 -0.000119852 -0.000214647 -0.000068099 14 1 -0.000083092 -0.000039455 -0.000016374 15 6 0.001143737 0.001607065 0.001116946 16 1 0.000389109 -0.000229706 0.000127205 17 1 -0.000162161 -0.000051319 -0.000247993 18 1 0.000089670 -0.000192875 0.000309485 19 8 -0.002193974 -0.000638439 0.003532899 20 8 0.003171868 0.001590650 0.004521035 21 8 0.001732551 -0.002748172 -0.004775186 22 1 -0.000740830 0.003057661 -0.000035815 ------------------------------------------------------------------- Cartesian Forces: Max 0.004775186 RMS 0.001458688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007642212 RMS 0.001376252 Search for a local minimum. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.06D-04 DEPred=-1.99D-03 R= 4.56D-01 Trust test= 4.56D-01 RLast= 3.10D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00249 0.00311 0.00370 Eigenvalues --- 0.00767 0.01523 0.03040 0.04272 0.04327 Eigenvalues --- 0.04653 0.04867 0.05541 0.05553 0.05618 Eigenvalues --- 0.05637 0.05675 0.05827 0.05844 0.07330 Eigenvalues --- 0.07736 0.09219 0.12864 0.15502 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16294 0.17826 Eigenvalues --- 0.17972 0.19835 0.20390 0.23315 0.26683 Eigenvalues --- 0.27732 0.28317 0.28899 0.30755 0.32120 Eigenvalues --- 0.33831 0.33937 0.34028 0.34078 0.34122 Eigenvalues --- 0.34156 0.34245 0.34318 0.34367 0.34400 Eigenvalues --- 0.34430 0.36258 0.39504 0.46935 0.50224 RFO step: Lambda=-2.50404770D-03 EMin= 2.29834672D-03 Quartic linear search produced a step of -0.33344. Iteration 1 RMS(Cart)= 0.11363805 RMS(Int)= 0.00805908 Iteration 2 RMS(Cart)= 0.01152519 RMS(Int)= 0.00035943 Iteration 3 RMS(Cart)= 0.00039673 RMS(Int)= 0.00001492 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 -0.00002 0.00392 -0.01387 -0.00995 2.04925 R2 2.05612 -0.00002 0.00351 -0.01242 -0.00891 2.04721 R3 2.05535 -0.00004 0.00354 -0.01255 -0.00901 2.04634 R4 2.93093 0.00195 0.00903 -0.02668 -0.01766 2.91328 R5 2.90651 0.00085 0.00916 -0.03016 -0.02100 2.88551 R6 2.89096 0.00169 0.00845 -0.02563 -0.01718 2.87378 R7 2.59827 -0.00232 0.00657 -0.02657 -0.02000 2.57826 R8 2.06591 0.00006 0.00356 -0.01242 -0.00886 2.05704 R9 2.06473 -0.00013 0.00335 -0.01207 -0.00873 2.05600 R10 2.88605 -0.00068 0.00720 -0.02706 -0.01985 2.86619 R11 2.06388 -0.00016 0.00306 -0.01111 -0.00805 2.05582 R12 2.86863 0.00167 0.00752 -0.02259 -0.01507 2.85356 R13 2.69495 0.00031 0.00852 -0.02954 -0.02102 2.67393 R14 2.05890 0.00001 0.00386 -0.01361 -0.00975 2.04915 R15 2.05596 0.00000 0.00393 -0.01387 -0.00993 2.04603 R16 2.06057 0.00003 0.00362 -0.01271 -0.00909 2.05149 R17 2.05726 -0.00036 0.00319 -0.01199 -0.00880 2.04846 R18 2.06078 -0.00007 0.00388 -0.01384 -0.00996 2.05082 R19 2.05727 0.00003 0.00363 -0.01275 -0.00912 2.04815 R20 2.69408 -0.00128 0.01415 -0.05227 -0.03813 2.65596 R21 1.83334 -0.00031 0.00794 -0.02850 -0.02055 1.81278 A1 1.90757 -0.00024 -0.00080 0.00137 0.00058 1.90814 A2 1.90828 -0.00021 -0.00082 0.00249 0.00167 1.90995 A3 1.88193 0.00030 0.00139 -0.00351 -0.00212 1.87981 A4 1.91062 -0.00020 -0.00146 0.00411 0.00266 1.91328 A5 1.93024 0.00005 0.00083 -0.00295 -0.00212 1.92812 A6 1.92484 0.00029 0.00085 -0.00154 -0.00069 1.92415 A7 1.89114 0.00031 0.00068 0.00310 0.00378 1.89491 A8 1.91174 -0.00122 -0.00163 0.00346 0.00185 1.91359 A9 1.78422 0.00147 0.00185 0.00316 0.00501 1.78923 A10 1.97054 0.00129 0.00255 -0.00568 -0.00314 1.96740 A11 1.97233 -0.00093 -0.00264 0.00326 0.00058 1.97290 A12 1.92379 -0.00094 -0.00089 -0.00605 -0.00695 1.91683 A13 1.86733 0.00080 0.00160 0.00207 0.00370 1.87103 A14 1.89249 0.00165 -0.00108 0.00390 0.00276 1.89525 A15 2.06941 -0.00372 0.00039 -0.01392 -0.01353 2.05589 A16 1.87097 -0.00059 -0.00097 0.00451 0.00352 1.87449 A17 1.86450 0.00205 0.00292 0.00384 0.00678 1.87128 A18 1.89024 0.00002 -0.00291 0.00124 -0.00170 1.88854 A19 1.94142 -0.00070 0.00053 -0.01006 -0.00952 1.93190 A20 1.92951 0.00212 0.00373 -0.00463 -0.00088 1.92862 A21 1.97722 -0.00282 -0.00221 -0.00478 -0.00700 1.97022 A22 1.91392 -0.00075 -0.00053 0.00277 0.00220 1.91612 A23 1.87836 0.00103 -0.00078 0.00687 0.00601 1.88437 A24 1.81867 0.00122 -0.00093 0.01162 0.01068 1.82935 A25 1.92148 0.00063 0.00070 0.00051 0.00121 1.92269 A26 1.92277 0.00025 0.00054 -0.00079 -0.00025 1.92252 A27 1.93022 -0.00008 0.00179 -0.00692 -0.00513 1.92510 A28 1.89987 -0.00035 -0.00108 0.00283 0.00176 1.90163 A29 1.89282 -0.00031 -0.00074 0.00118 0.00044 1.89326 A30 1.89600 -0.00017 -0.00132 0.00339 0.00207 1.89808 A31 1.92274 0.00047 0.00164 -0.00340 -0.00177 1.92097 A32 1.92656 -0.00060 0.00180 -0.00955 -0.00775 1.91881 A33 1.91826 0.00046 0.00051 0.00048 0.00099 1.91926 A34 1.90039 -0.00004 -0.00092 0.00242 0.00149 1.90188 A35 1.89227 -0.00026 -0.00174 0.00626 0.00452 1.89679 A36 1.90309 -0.00004 -0.00143 0.00417 0.00274 1.90583 A37 1.89318 0.00764 0.00333 0.00946 0.01278 1.90596 A38 1.76065 0.00390 0.00252 0.00795 0.01047 1.77111 D1 -1.07994 -0.00038 -0.00117 -0.00244 -0.00362 -1.08356 D2 1.07658 0.00064 0.00138 -0.00526 -0.00388 1.07270 D3 3.11664 -0.00020 0.00061 -0.00911 -0.00850 3.10814 D4 1.00483 -0.00046 -0.00080 -0.00464 -0.00544 0.99939 D5 -3.12184 0.00056 0.00176 -0.00746 -0.00570 -3.12754 D6 -1.08177 -0.00028 0.00099 -0.01131 -0.01032 -1.09209 D7 3.12074 -0.00048 -0.00151 -0.00245 -0.00396 3.11678 D8 -1.00593 0.00054 0.00104 -0.00527 -0.00422 -1.01015 D9 1.03413 -0.00030 0.00027 -0.00911 -0.00884 1.02529 D10 0.97713 0.00008 0.02627 0.05415 0.08041 1.05755 D11 -1.03563 -0.00045 0.02711 0.04590 0.07300 -0.96263 D12 3.08434 0.00092 0.03174 0.05146 0.08319 -3.11566 D13 -1.14359 0.00056 0.02619 0.05128 0.07748 -1.06611 D14 3.12683 0.00003 0.02703 0.04304 0.07007 -3.08629 D15 0.96361 0.00141 0.03166 0.04860 0.08026 1.04387 D16 2.94131 0.00154 0.02748 0.06157 0.08907 3.03038 D17 0.92855 0.00101 0.02833 0.05333 0.08166 1.01020 D18 -1.23467 0.00239 0.03296 0.05889 0.09185 -1.14282 D19 3.02548 0.00013 -0.00064 -0.00739 -0.00804 3.01744 D20 -1.15836 -0.00001 0.00045 -0.01270 -0.01225 -1.17061 D21 0.94146 -0.00014 0.00016 -0.01329 -0.01314 0.92832 D22 -1.14867 0.00052 0.00077 -0.00478 -0.00403 -1.15270 D23 0.95067 0.00039 0.00186 -0.01009 -0.00824 0.94244 D24 3.05049 0.00026 0.00157 -0.01068 -0.00912 3.04137 D25 1.07542 -0.00047 -0.00149 -0.00981 -0.01130 1.06413 D26 -3.10842 -0.00060 -0.00040 -0.01512 -0.01551 -3.12393 D27 -1.00860 -0.00073 -0.00069 -0.01571 -0.01639 -1.02499 D28 -0.88756 0.00063 0.00517 0.04948 0.05466 -0.83290 D29 -3.01834 0.00060 0.00286 0.05607 0.05895 -2.95939 D30 1.23106 -0.00056 0.00296 0.04755 0.05054 1.28160 D31 1.22108 0.00084 0.00997 0.04592 0.05587 1.27695 D32 -0.90969 0.00081 0.00767 0.05251 0.06016 -0.84954 D33 -2.94348 -0.00035 0.00776 0.04399 0.05175 -2.89173 D34 -3.05189 0.00121 0.00889 0.05371 0.06258 -2.98930 D35 1.10052 0.00117 0.00658 0.06030 0.06687 1.16739 D36 -0.93326 0.00001 0.00668 0.05178 0.05846 -0.87480 D37 1.06441 0.00043 0.00218 -0.01065 -0.00848 1.05593 D38 -3.12330 0.00055 0.00163 -0.00731 -0.00569 -3.12898 D39 -1.02705 0.00045 0.00150 -0.00804 -0.00655 -1.03359 D40 -1.08243 0.00041 -0.00065 0.00325 0.00261 -1.07982 D41 1.01304 0.00053 -0.00119 0.00659 0.00540 1.01845 D42 3.10929 0.00043 -0.00133 0.00586 0.00454 3.11384 D43 -3.08890 -0.00107 0.00096 -0.01184 -0.01089 -3.09980 D44 -0.99343 -0.00095 0.00041 -0.00850 -0.00810 -1.00153 D45 1.10282 -0.00105 0.00028 -0.00923 -0.00896 1.09386 D46 -1.44759 0.00390 0.01839 0.07889 0.09728 -1.35031 D47 0.70610 0.00188 0.01705 0.06786 0.08486 0.79096 D48 2.73753 0.00207 0.01566 0.07962 0.09532 2.83284 D49 1.57462 0.00414 0.02983 0.23069 0.26052 1.83514 Item Value Threshold Converged? Maximum Force 0.007642 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.719561 0.001800 NO RMS Displacement 0.116935 0.001200 NO Predicted change in Energy=-1.725425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.457963 -0.803223 -0.707074 2 1 0 2.555286 -1.800646 -0.292786 3 1 0 2.272833 -0.873828 -1.772137 4 1 0 3.372356 -0.249935 -0.532793 5 6 0 1.274518 -0.114674 0.001453 6 6 0 0.002349 -0.904280 -0.298003 7 1 0 0.148109 -1.909808 0.092623 8 1 0 -0.108378 -0.987337 -1.377150 9 6 0 -1.303151 -0.385419 0.273755 10 1 0 -1.190973 -0.141279 1.327949 11 6 0 -2.400280 -1.408302 0.099894 12 1 0 -2.143130 -2.324305 0.620135 13 1 0 -3.332095 -1.027244 0.498362 14 1 0 -2.538370 -1.637359 -0.952242 15 6 0 1.562606 -0.007650 1.490815 16 1 0 0.795444 0.584599 1.976363 17 1 0 1.579431 -0.996991 1.936554 18 1 0 2.522268 0.470704 1.648685 19 8 0 1.276118 1.128495 -0.560689 20 8 0 -1.775901 0.769188 -0.393750 21 8 0 -1.040801 1.886477 0.038275 22 1 0 -0.471236 2.044038 -0.717369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084416 0.000000 3 H 1.083336 1.768403 0.000000 4 H 1.082874 1.769156 1.770357 0.000000 5 C 1.541639 2.137626 2.172227 2.169018 0.000000 6 C 2.491503 2.705731 2.707230 3.440965 1.526947 7 H 2.683183 2.440278 3.010820 3.679958 2.121230 8 H 2.658760 2.988715 2.416415 3.656803 2.138805 9 C 3.909291 4.148658 4.148720 4.746497 2.606113 10 H 4.230156 4.406216 4.705860 4.929315 2.799812 11 C 4.961838 4.986558 5.062425 5.921607 3.897089 12 H 5.024463 4.814847 5.227579 6.004402 4.116498 13 H 5.918448 5.990435 6.049291 6.827676 4.722350 14 H 5.071413 5.138762 4.939928 6.085850 4.215000 15 C 2.503060 2.716887 3.449861 2.725598 1.520739 16 H 3.448311 3.733025 4.284967 3.692261 2.149131 17 H 2.792513 2.562832 3.774965 3.141711 2.148504 18 H 2.678922 2.988215 3.684020 2.449657 2.147771 19 O 2.269299 3.207477 2.543687 2.508996 1.364358 20 O 4.527278 5.037203 4.581670 5.249999 3.200383 21 O 4.475642 5.161038 4.677290 4.936226 3.060500 22 H 4.084998 4.911385 4.142028 4.479909 2.867821 6 7 8 9 10 6 C 0.000000 7 H 1.088540 0.000000 8 H 1.087988 1.754129 0.000000 9 C 1.516725 2.112516 2.124917 0.000000 10 H 2.156365 2.539068 3.034038 1.087894 0.000000 11 C 2.486963 2.597276 2.758928 1.510036 2.139133 12 H 2.731763 2.387436 3.149103 2.141221 2.484594 13 H 3.430428 3.613221 3.729811 2.139861 2.461209 14 H 2.724095 2.895366 2.551066 2.143873 3.041876 15 C 2.537364 2.752081 3.460808 3.136320 2.761627 16 H 2.831696 3.192113 3.812339 2.871221 2.212056 17 H 2.736608 2.506391 3.718793 3.383518 2.962732 18 H 3.468453 3.704699 4.266363 4.154179 3.776977 19 O 2.413227 3.306131 2.657100 3.104972 3.356459 20 O 2.443734 3.333975 2.614018 1.414981 2.033553 21 O 2.998261 3.978472 3.336412 2.299084 2.407822 22 H 3.015416 4.083206 3.123494 2.752575 3.078467 11 12 13 14 15 11 C 0.000000 12 H 1.084362 0.000000 13 H 1.082710 1.763756 0.000000 14 H 1.085600 1.760818 1.762524 0.000000 15 C 4.427296 4.456170 5.097316 5.044055 0.000000 16 H 4.207783 4.351585 4.671092 4.962675 1.083999 17 H 4.402339 4.165595 5.117851 5.070651 1.085247 18 H 5.491893 5.534973 6.151476 6.067851 1.083834 19 O 4.515263 5.000743 5.196578 4.727957 2.362534 20 O 2.318404 3.276053 2.538656 2.585487 3.911610 21 O 3.564765 4.391398 3.735168 3.954903 3.532042 22 H 4.038289 4.864830 4.369815 4.228581 3.636209 16 17 18 19 20 16 H 0.000000 17 H 1.765687 0.000000 18 H 1.761325 1.768033 0.000000 19 O 2.638845 3.293313 2.620479 0.000000 20 O 3.501902 4.450613 4.768111 3.077626 0.000000 21 O 2.970331 4.333990 4.158520 2.510260 1.405472 22 H 3.315212 4.527295 4.127306 1.978892 1.852598 21 22 21 O 0.000000 22 H 0.959284 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.450520 -0.759302 -0.746130 2 1 0 2.551299 -1.773442 -0.375563 3 1 0 2.265010 -0.784220 -1.813174 4 1 0 3.363222 -0.211130 -0.548397 5 6 0 1.265265 -0.106000 -0.007878 6 6 0 -0.004520 -0.885997 -0.340770 7 1 0 0.144709 -1.907051 0.005785 8 1 0 -0.115596 -0.922503 -1.422457 9 6 0 -1.311360 -0.396683 0.253530 10 1 0 -1.199369 -0.198160 1.317278 11 6 0 -2.405281 -1.414618 0.035914 12 1 0 -2.144878 -2.351495 0.515801 13 1 0 -3.338093 -1.054242 0.450947 14 1 0 -2.543234 -1.598247 -1.025112 15 6 0 1.553858 -0.062776 1.484601 16 1 0 0.785066 0.505347 1.995726 17 1 0 1.574132 -1.070469 1.886976 18 1 0 2.512060 0.411393 1.662668 19 8 0 1.262529 1.160392 -0.515538 20 8 0 -1.788217 0.784262 -0.363032 21 8 0 -1.056481 1.884132 0.116757 22 1 0 -0.487861 2.076188 -0.631582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3480664 1.1941186 0.9812243 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.8171097948 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.8024691027 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.01D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-f03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998483 -0.054504 -0.006693 0.004073 Ang= -6.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -462.012926131 A.U. after 19 cycles NFock= 19 Conv=0.81D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308285 -0.000436123 -0.000474509 2 1 0.001138900 -0.003472881 0.001070983 3 1 0.000024743 -0.000349115 -0.003274725 4 1 0.003179908 0.001166445 0.000122402 5 6 0.002081927 0.001863666 0.002942424 6 6 0.000521725 -0.001541016 -0.000936016 7 1 0.000852578 -0.002884310 0.000352258 8 1 -0.000836242 -0.000622388 -0.003157897 9 6 0.001229267 -0.001184148 0.000403907 10 1 -0.000365523 0.000600626 0.003450030 11 6 -0.001462979 0.000346993 0.000158067 12 1 0.000437967 -0.002617457 0.001604169 13 1 -0.003682063 0.000623791 0.001040588 14 1 -0.000908452 -0.001032930 -0.003120071 15 6 -0.000548907 -0.002309452 0.001772858 16 1 -0.001242318 0.001843757 0.001938747 17 1 0.000510775 -0.002840406 0.003308359 18 1 0.002569308 0.001486317 0.000977733 19 8 0.001263509 0.006121140 -0.008012383 20 8 -0.008901183 -0.003280275 -0.004232182 21 8 -0.002416305 0.007156374 0.007083955 22 1 0.006245078 0.001361391 -0.003018695 ------------------------------------------------------------------- Cartesian Forces: Max 0.008901183 RMS 0.002877515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010405309 RMS 0.003009775 Search for a local minimum. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.25D-03 DEPred=-1.73D-03 R=-7.26D-01 Trust test=-7.26D-01 RLast= 4.38D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65495. Iteration 1 RMS(Cart)= 0.07375490 RMS(Int)= 0.00314406 Iteration 2 RMS(Cart)= 0.00401616 RMS(Int)= 0.00001234 Iteration 3 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04925 0.00370 0.00652 0.00000 0.00652 2.05577 R2 2.04721 0.00324 0.00583 0.00000 0.00583 2.05304 R3 2.04634 0.00330 0.00590 0.00000 0.00590 2.05224 R4 2.91328 0.00613 0.01156 0.00000 0.01156 2.92484 R5 2.88551 0.00940 0.01375 0.00000 0.01375 2.89926 R6 2.87378 0.00795 0.01125 0.00000 0.01125 2.88503 R7 2.57826 0.00888 0.01310 0.00000 0.01310 2.59136 R8 2.05704 0.00290 0.00580 0.00000 0.00580 2.06285 R9 2.05600 0.00326 0.00572 0.00000 0.00572 2.06171 R10 2.86619 0.01041 0.01300 0.00000 0.01300 2.87920 R11 2.05582 0.00344 0.00528 0.00000 0.00528 2.06110 R12 2.85356 0.00593 0.00987 0.00000 0.00987 2.86343 R13 2.67393 0.00605 0.01377 0.00000 0.01377 2.68770 R14 2.04915 0.00309 0.00639 0.00000 0.00639 2.05553 R15 2.04603 0.00377 0.00651 0.00000 0.00651 2.05253 R16 2.05149 0.00336 0.00595 0.00000 0.00595 2.05744 R17 2.04846 0.00275 0.00576 0.00000 0.00576 2.05423 R18 2.05082 0.00396 0.00652 0.00000 0.00652 2.05735 R19 2.04815 0.00307 0.00597 0.00000 0.00597 2.05412 R20 2.65596 0.01002 0.02497 0.00000 0.02497 2.68093 R21 1.81278 0.00631 0.01346 0.00000 0.01346 1.82624 A1 1.90814 -0.00062 -0.00038 0.00000 -0.00038 1.90777 A2 1.90995 -0.00089 -0.00109 0.00000 -0.00109 1.90885 A3 1.87981 0.00098 0.00139 0.00000 0.00139 1.88120 A4 1.91328 -0.00075 -0.00174 0.00000 -0.00174 1.91154 A5 1.92812 0.00051 0.00139 0.00000 0.00139 1.92951 A6 1.92415 0.00076 0.00045 0.00000 0.00045 1.92460 A7 1.89491 -0.00033 -0.00247 0.00000 -0.00247 1.89244 A8 1.91359 -0.00033 -0.00121 0.00000 -0.00121 1.91238 A9 1.78923 -0.00114 -0.00328 0.00000 -0.00328 1.78595 A10 1.96740 0.00019 0.00206 0.00000 0.00206 1.96946 A11 1.97290 -0.00046 -0.00038 0.00000 -0.00037 1.97253 A12 1.91683 0.00190 0.00456 0.00000 0.00456 1.92139 A13 1.87103 -0.00200 -0.00243 0.00000 -0.00243 1.86860 A14 1.89525 -0.00299 -0.00181 0.00000 -0.00180 1.89345 A15 2.05589 0.00868 0.00886 0.00000 0.00886 2.06475 A16 1.87449 0.00094 -0.00231 0.00000 -0.00230 1.87219 A17 1.87128 -0.00312 -0.00444 0.00000 -0.00444 1.86684 A18 1.88854 -0.00197 0.00111 0.00000 0.00112 1.88966 A19 1.93190 0.00050 0.00624 0.00000 0.00624 1.93814 A20 1.92862 -0.00113 0.00058 0.00000 0.00057 1.92920 A21 1.97022 0.00345 0.00458 0.00000 0.00459 1.97481 A22 1.91612 -0.00004 -0.00144 0.00000 -0.00143 1.91469 A23 1.88437 -0.00119 -0.00394 0.00000 -0.00392 1.88045 A24 1.82935 -0.00174 -0.00699 0.00000 -0.00699 1.82236 A25 1.92269 -0.00002 -0.00080 0.00000 -0.00080 1.92190 A26 1.92252 0.00109 0.00016 0.00000 0.00016 1.92268 A27 1.92510 0.00063 0.00336 0.00000 0.00336 1.92846 A28 1.90163 -0.00059 -0.00115 0.00000 -0.00115 1.90048 A29 1.89326 -0.00032 -0.00029 0.00000 -0.00029 1.89297 A30 1.89808 -0.00083 -0.00136 0.00000 -0.00136 1.89672 A31 1.92097 0.00073 0.00116 0.00000 0.00116 1.92213 A32 1.91881 0.00262 0.00508 0.00000 0.00508 1.92389 A33 1.91926 0.00000 -0.00065 0.00000 -0.00065 1.91860 A34 1.90188 -0.00129 -0.00098 0.00000 -0.00097 1.90091 A35 1.89679 -0.00091 -0.00296 0.00000 -0.00296 1.89383 A36 1.90583 -0.00122 -0.00179 0.00000 -0.00179 1.90403 A37 1.90596 -0.00056 -0.00837 0.00000 -0.00837 1.89759 A38 1.77111 0.00401 -0.00685 0.00000 -0.00685 1.76426 D1 -1.08356 -0.00043 0.00237 0.00000 0.00237 -1.08119 D2 1.07270 -0.00063 0.00254 0.00000 0.00254 1.07524 D3 3.10814 0.00082 0.00557 0.00000 0.00557 3.11371 D4 0.99939 -0.00029 0.00356 0.00000 0.00356 1.00295 D5 -3.12754 -0.00049 0.00373 0.00000 0.00373 -3.12380 D6 -1.09209 0.00097 0.00676 0.00000 0.00676 -1.08533 D7 3.11678 -0.00039 0.00259 0.00000 0.00259 3.11937 D8 -1.01015 -0.00059 0.00276 0.00000 0.00276 -1.00739 D9 1.02529 0.00087 0.00579 0.00000 0.00579 1.03108 D10 1.05755 -0.00112 -0.05266 0.00000 -0.05267 1.00488 D11 -0.96263 0.00034 -0.04781 0.00000 -0.04781 -1.01044 D12 -3.11566 -0.00095 -0.05449 0.00000 -0.05448 3.11304 D13 -1.06611 -0.00059 -0.05074 0.00000 -0.05075 -1.11686 D14 -3.08629 0.00087 -0.04589 0.00000 -0.04589 -3.13218 D15 1.04387 -0.00042 -0.05257 0.00000 -0.05257 0.99131 D16 3.03038 -0.00296 -0.05833 0.00000 -0.05834 2.97204 D17 1.01020 -0.00150 -0.05348 0.00000 -0.05348 0.95672 D18 -1.14282 -0.00279 -0.06016 0.00000 -0.06016 -1.20298 D19 3.01744 -0.00045 0.00526 0.00000 0.00527 3.02271 D20 -1.17061 0.00007 0.00802 0.00000 0.00802 -1.16259 D21 0.92832 0.00021 0.00860 0.00000 0.00860 0.93692 D22 -1.15270 -0.00098 0.00264 0.00000 0.00264 -1.15006 D23 0.94244 -0.00046 0.00539 0.00000 0.00540 0.94783 D24 3.04137 -0.00032 0.00598 0.00000 0.00598 3.04734 D25 1.06413 0.00007 0.00740 0.00000 0.00740 1.07152 D26 -3.12393 0.00059 0.01016 0.00000 0.01015 -3.11377 D27 -1.02499 0.00074 0.01074 0.00000 0.01074 -1.01426 D28 -0.83290 -0.00124 -0.03580 0.00000 -0.03580 -0.86870 D29 -2.95939 -0.00075 -0.03861 0.00000 -0.03861 -2.99800 D30 1.28160 0.00000 -0.03310 0.00000 -0.03311 1.24849 D31 1.27695 -0.00049 -0.03659 0.00000 -0.03659 1.24036 D32 -0.84954 -0.00001 -0.03940 0.00000 -0.03940 -0.88893 D33 -2.89173 0.00075 -0.03389 0.00000 -0.03389 -2.92563 D34 -2.98930 -0.00198 -0.04099 0.00000 -0.04098 -3.03029 D35 1.16739 -0.00150 -0.04380 0.00000 -0.04379 1.12360 D36 -0.87480 -0.00074 -0.03829 0.00000 -0.03829 -0.91309 D37 1.05593 -0.00080 0.00555 0.00000 0.00556 1.06149 D38 -3.12898 -0.00085 0.00372 0.00000 0.00372 -3.12526 D39 -1.03359 -0.00078 0.00429 0.00000 0.00429 -1.02930 D40 -1.07982 -0.00065 -0.00171 0.00000 -0.00171 -1.08153 D41 1.01845 -0.00070 -0.00354 0.00000 -0.00354 1.01491 D42 3.11384 -0.00063 -0.00298 0.00000 -0.00298 3.11086 D43 -3.09980 0.00167 0.00713 0.00000 0.00714 -3.09266 D44 -1.00153 0.00161 0.00530 0.00000 0.00530 -0.99622 D45 1.09386 0.00168 0.00587 0.00000 0.00587 1.09973 D46 -1.35031 -0.00394 -0.06372 0.00000 -0.06372 -1.41403 D47 0.79096 -0.00188 -0.05558 0.00000 -0.05557 0.73539 D48 2.83284 -0.00334 -0.06243 0.00000 -0.06244 2.77041 D49 1.83514 -0.00408 -0.17063 0.00000 -0.17063 1.66451 Item Value Threshold Converged? Maximum Force 0.010405 0.000450 NO RMS Force 0.003010 0.000300 NO Maximum Displacement 0.459143 0.001800 NO RMS Displacement 0.075935 0.001200 NO Predicted change in Energy=-4.335012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.471006 -0.845967 -0.700105 2 1 0 2.554786 -1.827179 -0.237878 3 1 0 2.298812 -0.964642 -1.766211 4 1 0 3.391881 -0.292859 -0.540568 5 6 0 1.281891 -0.110602 -0.036178 6 6 0 0.001664 -0.909168 -0.313948 7 1 0 0.159375 -1.914649 0.080707 8 1 0 -0.121376 -1.000831 -1.394118 9 6 0 -1.308621 -0.401108 0.274612 10 1 0 -1.202692 -0.185782 1.338571 11 6 0 -2.413903 -1.416503 0.066437 12 1 0 -2.162651 -2.350367 0.564385 13 1 0 -3.348433 -1.041346 0.473426 14 1 0 -2.551655 -1.617804 -0.994637 15 6 0 1.558195 0.066416 1.454833 16 1 0 0.787570 0.685419 1.907212 17 1 0 1.570833 -0.901591 1.952900 18 1 0 2.519727 0.552665 1.598274 19 8 0 1.301772 1.106989 -0.666667 20 8 0 -1.786901 0.778072 -0.360705 21 8 0 -1.096760 1.895870 0.174928 22 1 0 -0.389551 2.006191 -0.474401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087865 0.000000 3 H 1.086424 1.773499 0.000000 4 H 1.085998 1.773835 1.774343 0.000000 5 C 1.547758 2.146528 2.180946 2.177082 0.000000 6 C 2.500152 2.714215 2.718278 3.453225 1.534224 7 H 2.663716 2.418086 2.981746 3.669507 2.127977 8 H 2.688137 3.030113 2.448892 3.684121 2.146081 9 C 3.928556 4.149968 4.182834 4.771892 2.625211 10 H 4.253010 4.392950 4.744135 4.965151 2.840552 11 C 4.977492 4.994910 5.076658 5.944591 3.921071 12 H 5.033183 4.813685 5.220782 6.025536 4.152360 13 H 5.939799 5.997622 6.075626 6.857131 4.750355 14 H 5.090148 5.166455 4.954692 6.106331 4.229229 15 C 2.511856 2.728399 3.462184 2.733698 1.526693 16 H 3.460810 3.746680 4.301232 3.705549 2.157492 17 H 2.802114 2.573788 3.790213 3.147087 2.159996 18 H 2.690928 3.006050 3.697402 2.459717 2.154900 19 O 2.276458 3.219199 2.548478 2.518736 1.371291 20 O 4.569734 5.064846 4.658921 5.291410 3.211315 21 O 4.583918 5.231184 4.845664 5.044835 3.119051 22 H 4.045804 4.839399 4.209740 4.425973 2.732502 6 7 8 9 10 6 C 0.000000 7 H 1.091612 0.000000 8 H 1.091012 1.757553 0.000000 9 C 1.523605 2.117408 2.133981 0.000000 10 H 2.169004 2.535039 3.049776 1.090685 0.000000 11 C 2.497407 2.621090 2.749851 1.515260 2.144768 12 H 2.744591 2.411555 3.134291 2.147777 2.491247 13 H 3.443919 3.636152 3.728707 2.147153 2.466712 14 H 2.735862 2.931581 2.538995 2.153248 3.051925 15 C 2.550125 2.787389 3.475125 3.135304 2.774818 16 H 2.844980 3.238997 3.816858 2.870530 2.245770 17 H 2.756982 2.554135 3.751793 3.370221 2.929543 18 H 3.483416 3.736563 4.282894 4.161491 3.803833 19 O 2.424784 3.315710 2.645267 3.158245 3.458984 20 O 2.459254 3.351653 2.646963 1.422267 2.039081 21 O 3.051847 4.013329 3.435718 2.308881 2.387166 22 H 2.945863 3.997805 3.155943 2.683430 2.958514 11 12 13 14 15 11 C 0.000000 12 H 1.087742 0.000000 13 H 1.086154 1.768584 0.000000 14 H 1.088749 1.765934 1.767023 0.000000 15 C 4.461418 4.525310 5.124967 5.072215 0.000000 16 H 4.249230 4.441056 4.705738 4.987583 1.087049 17 H 4.438693 4.238612 5.138827 5.118188 1.088700 18 H 5.528548 5.605460 6.183967 6.095329 1.086994 19 O 4.551010 5.046882 5.247814 4.730852 2.376826 20 O 2.322012 3.283917 2.538590 2.593635 3.871989 21 O 3.566294 4.395262 3.713000 3.978757 3.468983 22 H 4.013145 4.816903 4.352107 4.251903 3.358331 16 17 18 19 20 16 H 0.000000 17 H 1.770364 0.000000 18 H 1.764493 1.772292 0.000000 19 O 2.658379 3.311935 2.630712 0.000000 20 O 3.432191 4.410035 4.736607 3.121169 0.000000 21 O 2.831378 4.254765 4.112066 2.661498 1.418686 22 H 2.966839 4.264984 3.856503 1.925124 1.863810 21 22 21 O 0.000000 22 H 0.966407 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482571 -0.848157 -0.631342 2 1 0 2.564696 -1.812356 -0.134324 3 1 0 2.329368 -1.004470 -1.695490 4 1 0 3.397045 -0.283518 -0.475412 5 6 0 1.277630 -0.098771 -0.013206 6 6 0 0.007448 -0.915265 -0.284901 7 1 0 0.164800 -1.905518 0.146673 8 1 0 -0.096541 -1.044724 -1.363203 9 6 0 -1.315907 -0.396469 0.263692 10 1 0 -1.229538 -0.144098 1.321257 11 6 0 -2.410981 -1.426060 0.071939 12 1 0 -2.162324 -2.340552 0.605846 13 1 0 -3.354696 -1.043691 0.449993 14 1 0 -2.529307 -1.664538 -0.983761 15 6 0 1.527298 0.131127 1.475285 16 1 0 0.745131 0.759887 1.893079 17 1 0 1.537596 -0.819142 2.006464 18 1 0 2.483122 0.628678 1.618113 19 8 0 1.300517 1.096620 -0.684737 20 8 0 -1.790772 0.756905 -0.419737 21 8 0 -1.117015 1.897165 0.088721 22 1 0 -0.399538 1.990097 -0.552008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3292023 1.1765178 0.9673898 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 511.8916283384 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 = 511.8768653536 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.01D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "42-mha-16ooh-f03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.018327 -0.002283 0.001759 Ang= -2.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999332 0.036202 0.004405 -0.002316 Ang= 4.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -462.014708968 A.U. after 17 cycles NFock= 17 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217294 -0.000411460 -0.000183327 2 1 0.000427421 -0.001184808 0.000293447 3 1 0.000079657 -0.000298011 -0.001094664 4 1 0.001141144 0.000301403 -0.000116776 5 6 -0.000388141 0.001364958 -0.001179239 6 6 0.000492457 -0.000898938 0.000588801 7 1 0.000114974 -0.001191028 -0.000152366 8 1 -0.000344284 -0.000088758 -0.001002784 9 6 -0.002148851 -0.000265615 -0.001538336 10 1 -0.000043790 -0.000047382 0.001097201 11 6 -0.000579129 -0.000775561 0.000671785 12 1 -0.000098071 -0.001065660 0.000371925 13 1 -0.001334287 0.000070720 0.000310751 14 1 -0.000373938 -0.000354607 -0.001091588 15 6 0.000656654 0.000525178 0.001387649 16 1 -0.000203833 0.000559796 0.000567689 17 1 0.000060770 -0.000973708 0.000905722 18 1 0.000944797 0.000389214 0.000540928 19 8 -0.001033682 0.001600071 -0.000281124 20 8 -0.000559786 0.000083074 0.001485332 21 8 -0.000313710 0.000605687 -0.000872500 22 1 0.002286334 0.002055437 -0.000708529 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286334 RMS 0.000883802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003883498 RMS 0.001120551 Search for a local minimum. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00254 0.00334 0.00370 Eigenvalues --- 0.00912 0.02668 0.03171 0.04300 0.04390 Eigenvalues --- 0.04725 0.04859 0.05546 0.05576 0.05633 Eigenvalues --- 0.05649 0.05674 0.05851 0.06053 0.07493 Eigenvalues --- 0.07885 0.09172 0.12904 0.15557 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16115 0.16285 0.17831 Eigenvalues --- 0.17977 0.19842 0.22938 0.26199 0.27040 Eigenvalues --- 0.27698 0.28570 0.29406 0.30656 0.33823 Eigenvalues --- 0.33929 0.34027 0.34077 0.34114 0.34143 Eigenvalues --- 0.34237 0.34293 0.34328 0.34377 0.34425 Eigenvalues --- 0.34930 0.36145 0.39479 0.47749 0.50422 RFO step: Lambda=-5.23726637D-04 EMin= 2.29314623D-03 Quartic linear search produced a step of 0.01026. Iteration 1 RMS(Cart)= 0.02287926 RMS(Int)= 0.00015109 Iteration 2 RMS(Cart)= 0.00026416 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05577 0.00123 -0.00004 0.00262 0.00258 2.05835 R2 2.05304 0.00109 -0.00003 0.00231 0.00227 2.05532 R3 2.05224 0.00110 -0.00003 0.00232 0.00229 2.05453 R4 2.92484 0.00343 -0.00006 0.00944 0.00938 2.93422 R5 2.89926 0.00354 -0.00007 0.00986 0.00978 2.90905 R6 2.88503 0.00364 -0.00006 0.00968 0.00962 2.89465 R7 2.59136 0.00153 -0.00007 0.00231 0.00224 2.59360 R8 2.06285 0.00106 -0.00003 0.00222 0.00219 2.06504 R9 2.06171 0.00104 -0.00003 0.00225 0.00222 2.06393 R10 2.87920 0.00272 -0.00007 0.00771 0.00764 2.88684 R11 2.06110 0.00106 -0.00003 0.00235 0.00232 2.06342 R12 2.86343 0.00312 -0.00005 0.00775 0.00769 2.87112 R13 2.68770 0.00184 -0.00007 0.00293 0.00286 2.69055 R14 2.05553 0.00106 -0.00003 0.00218 0.00214 2.05768 R15 2.05253 0.00129 -0.00004 0.00275 0.00271 2.05524 R16 2.05744 0.00118 -0.00003 0.00251 0.00248 2.05991 R17 2.05423 0.00070 -0.00003 0.00143 0.00140 2.05562 R18 2.05735 0.00128 -0.00004 0.00279 0.00275 2.06010 R19 2.05412 0.00108 -0.00003 0.00224 0.00221 2.05633 R20 2.68093 0.00246 -0.00013 0.00395 0.00381 2.68474 R21 1.82624 0.00238 -0.00007 0.00296 0.00289 1.82913 A1 1.90777 -0.00037 0.00000 -0.00190 -0.00190 1.90587 A2 1.90885 -0.00041 0.00001 -0.00177 -0.00177 1.90708 A3 1.88120 0.00045 -0.00001 0.00224 0.00223 1.88343 A4 1.91154 -0.00040 0.00001 -0.00198 -0.00197 1.90957 A5 1.92951 0.00025 -0.00001 0.00104 0.00104 1.93054 A6 1.92460 0.00048 0.00000 0.00236 0.00236 1.92696 A7 1.89244 0.00011 0.00001 0.00075 0.00077 1.89321 A8 1.91238 -0.00091 0.00001 -0.00257 -0.00257 1.90981 A9 1.78595 0.00065 0.00002 0.00199 0.00201 1.78796 A10 1.96946 0.00101 -0.00001 0.00424 0.00423 1.97369 A11 1.97253 -0.00080 0.00000 -0.00447 -0.00447 1.96807 A12 1.92139 -0.00014 -0.00002 -0.00023 -0.00025 1.92114 A13 1.86860 0.00025 0.00001 0.00581 0.00579 1.87438 A14 1.89345 0.00018 0.00001 -0.00402 -0.00403 1.88942 A15 2.06475 -0.00036 -0.00005 0.00100 0.00092 2.06567 A16 1.87219 -0.00020 0.00001 -0.00229 -0.00225 1.86993 A17 1.86684 0.00056 0.00002 0.00667 0.00666 1.87350 A18 1.88966 -0.00042 -0.00001 -0.00715 -0.00716 1.88249 A19 1.93814 -0.00024 -0.00003 -0.00317 -0.00321 1.93493 A20 1.92920 0.00136 0.00000 0.00605 0.00605 1.93525 A21 1.97481 -0.00142 -0.00002 -0.00420 -0.00425 1.97055 A22 1.91469 -0.00064 0.00001 -0.00217 -0.00215 1.91254 A23 1.88045 0.00033 0.00002 -0.00133 -0.00132 1.87912 A24 1.82236 0.00063 0.00004 0.00511 0.00515 1.82751 A25 1.92190 0.00042 0.00000 0.00197 0.00197 1.92387 A26 1.92268 0.00052 0.00000 0.00271 0.00271 1.92539 A27 1.92846 0.00017 -0.00002 0.00056 0.00054 1.92899 A28 1.90048 -0.00044 0.00001 -0.00170 -0.00170 1.89878 A29 1.89297 -0.00032 0.00000 -0.00155 -0.00154 1.89143 A30 1.89672 -0.00040 0.00001 -0.00214 -0.00213 1.89459 A31 1.92213 0.00037 -0.00001 0.00169 0.00169 1.92382 A32 1.92389 0.00037 -0.00003 0.00247 0.00244 1.92633 A33 1.91860 0.00039 0.00000 0.00143 0.00144 1.92004 A34 1.90091 -0.00032 0.00001 -0.00109 -0.00109 1.89982 A35 1.89383 -0.00043 0.00002 -0.00252 -0.00251 1.89132 A36 1.90403 -0.00041 0.00001 -0.00213 -0.00212 1.90192 A37 1.89759 0.00388 0.00005 0.01085 0.01089 1.90848 A38 1.76426 0.00374 0.00004 0.01809 0.01812 1.78238 D1 -1.08119 -0.00042 -0.00001 -0.00980 -0.00981 -1.09100 D2 1.07524 0.00032 -0.00001 -0.00570 -0.00572 1.06952 D3 3.11371 0.00011 -0.00003 -0.00604 -0.00607 3.10764 D4 1.00295 -0.00045 -0.00002 -0.01013 -0.01015 0.99280 D5 -3.12380 0.00029 -0.00002 -0.00603 -0.00605 -3.12986 D6 -1.08533 0.00008 -0.00004 -0.00637 -0.00641 -1.09174 D7 3.11937 -0.00048 -0.00001 -0.01036 -0.01038 3.10899 D8 -1.00739 0.00027 -0.00001 -0.00626 -0.00628 -1.01367 D9 1.03108 0.00005 -0.00003 -0.00660 -0.00664 1.02445 D10 1.00488 -0.00029 0.00028 0.00056 0.00084 1.00572 D11 -1.01044 -0.00028 0.00026 0.00225 0.00251 -1.00793 D12 3.11304 0.00041 0.00029 0.01476 0.01506 3.12810 D13 -1.11686 0.00013 0.00027 0.00053 0.00079 -1.11606 D14 -3.13218 0.00014 0.00025 0.00221 0.00246 -3.12971 D15 0.99131 0.00083 0.00028 0.01473 0.01502 1.00632 D16 2.97204 0.00013 0.00032 0.00102 0.00133 2.97338 D17 0.95672 0.00015 0.00029 0.00271 0.00300 0.95973 D18 -1.20298 0.00084 0.00033 0.01522 0.01555 -1.18742 D19 3.02271 -0.00011 -0.00003 -0.02147 -0.02150 3.00121 D20 -1.16259 -0.00003 -0.00004 -0.02016 -0.02020 -1.18279 D21 0.93692 -0.00005 -0.00005 -0.02031 -0.02035 0.91657 D22 -1.15006 0.00007 -0.00001 -0.01949 -0.01951 -1.16956 D23 0.94783 0.00015 -0.00003 -0.01818 -0.01821 0.92962 D24 3.04734 0.00012 -0.00003 -0.01833 -0.01836 3.02898 D25 1.07152 -0.00032 -0.00004 -0.02234 -0.02238 1.04914 D26 -3.11377 -0.00024 -0.00005 -0.02103 -0.02108 -3.13486 D27 -1.01426 -0.00026 -0.00006 -0.02118 -0.02124 -1.03550 D28 -0.86870 -0.00010 0.00019 -0.03220 -0.03202 -0.90072 D29 -2.99800 -0.00005 0.00021 -0.03145 -0.03125 -3.02924 D30 1.24849 -0.00085 0.00018 -0.03925 -0.03906 1.20943 D31 1.24036 0.00045 0.00020 -0.01845 -0.01825 1.22211 D32 -0.88893 0.00050 0.00021 -0.01770 -0.01748 -0.90641 D33 -2.92563 -0.00031 0.00018 -0.02550 -0.02529 -2.95092 D34 -3.03029 0.00029 0.00022 -0.02125 -0.02105 -3.05133 D35 1.12360 0.00034 0.00024 -0.02050 -0.02027 1.10333 D36 -0.91309 -0.00046 0.00021 -0.02829 -0.02809 -0.94118 D37 1.06149 0.00022 -0.00003 -0.00045 -0.00049 1.06099 D38 -3.12526 0.00029 -0.00002 0.00041 0.00038 -3.12488 D39 -1.02930 0.00024 -0.00002 -0.00015 -0.00018 -1.02948 D40 -1.08153 0.00006 0.00001 0.00097 0.00097 -1.08056 D41 1.01491 0.00013 0.00002 0.00183 0.00185 1.01675 D42 3.11086 0.00008 0.00002 0.00127 0.00129 3.11215 D43 -3.09266 -0.00036 -0.00004 0.00085 0.00082 -3.09184 D44 -0.99622 -0.00030 -0.00003 0.00171 0.00170 -0.99453 D45 1.09973 -0.00034 -0.00003 0.00116 0.00114 1.10087 D46 -1.41403 0.00155 0.00034 0.03388 0.03422 -1.37981 D47 0.73539 0.00054 0.00030 0.02611 0.02641 0.76180 D48 2.77041 0.00026 0.00034 0.02553 0.02587 2.79628 D49 1.66451 0.00055 0.00092 0.00527 0.00619 1.67071 Item Value Threshold Converged? Maximum Force 0.003883 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.073371 0.001800 NO RMS Displacement 0.022841 0.001200 NO Predicted change in Energy=-2.659354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.473462 -0.836785 -0.704967 2 1 0 2.578653 -1.813374 -0.234185 3 1 0 2.291486 -0.970370 -1.768909 4 1 0 3.390261 -0.269751 -0.563617 5 6 0 1.277711 -0.109022 -0.033039 6 6 0 -0.001170 -0.923310 -0.299790 7 1 0 0.162978 -1.928452 0.096309 8 1 0 -0.126224 -1.019692 -1.380504 9 6 0 -1.319447 -0.414677 0.280858 10 1 0 -1.221657 -0.213290 1.349573 11 6 0 -2.435556 -1.419849 0.052168 12 1 0 -2.199183 -2.362951 0.542409 13 1 0 -3.372724 -1.041426 0.453865 14 1 0 -2.566422 -1.609794 -1.013207 15 6 0 1.569365 0.079601 1.458845 16 1 0 0.808889 0.710378 1.913905 17 1 0 1.578859 -0.884065 1.968452 18 1 0 2.537015 0.559394 1.591329 19 8 0 1.275691 1.106691 -0.670008 20 8 0 -1.775691 0.780508 -0.344060 21 8 0 -1.057934 1.889063 0.179707 22 1 0 -0.353394 2.002394 -0.474265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089232 0.000000 3 H 1.087627 1.774401 0.000000 4 H 1.087211 1.774825 1.775078 0.000000 5 C 1.552722 2.153537 2.186985 2.184081 0.000000 6 C 2.509075 2.729835 2.723379 3.463891 1.539402 7 H 2.678081 2.440892 2.987893 3.688109 2.137683 8 H 2.692243 3.043081 2.449207 3.687192 2.148492 9 C 3.941597 4.173344 4.189174 4.787013 2.633854 10 H 4.273615 4.417116 4.758180 4.993322 2.858204 11 C 5.001167 5.037772 5.085595 5.970097 3.938766 12 H 5.071364 4.871637 5.239044 6.070145 4.183316 13 H 5.963443 6.040546 6.085149 6.882493 4.767914 14 H 5.108129 5.207698 4.957743 6.122085 4.241511 15 C 2.517784 2.732831 3.470201 2.743731 1.531782 16 H 3.467421 3.757083 4.311163 3.709750 2.163747 17 H 2.819525 2.591295 3.805674 3.173316 2.167336 18 H 2.688184 2.994038 3.700225 2.461565 2.161295 19 O 2.283194 3.227139 2.560000 2.525335 1.372476 20 O 4.560833 5.069577 4.651634 5.276202 3.195507 21 O 4.547928 5.206160 4.815815 4.999944 3.081046 22 H 4.013138 4.818155 4.184354 4.380134 2.704304 6 7 8 9 10 6 C 0.000000 7 H 1.092771 0.000000 8 H 1.092187 1.757971 0.000000 9 C 1.527650 2.126772 2.133061 0.000000 10 H 2.171202 2.535679 3.050177 1.091912 0.000000 11 C 2.509315 2.648207 2.746942 1.519332 2.147696 12 H 2.759189 2.442866 3.130351 2.153628 2.495619 13 H 3.456780 3.662765 3.728960 2.153762 2.472891 14 H 2.749681 2.963476 2.537261 2.158207 3.056362 15 C 2.562265 2.804765 3.485020 3.158670 2.808474 16 H 2.868027 3.268682 3.836758 2.909022 2.301032 17 H 2.764589 2.569122 3.760480 3.386514 2.945478 18 H 3.495300 3.749736 4.291637 4.187893 3.844880 19 O 2.426590 3.322268 2.644177 3.154909 3.472435 20 O 2.460465 3.360183 2.652485 1.423780 2.040339 21 O 3.042386 4.008866 3.429752 2.320741 2.411489 22 H 2.951991 4.005465 3.163207 2.710295 2.998253 11 12 13 14 15 11 C 0.000000 12 H 1.088875 0.000000 13 H 1.087588 1.769595 0.000000 14 H 1.090059 1.766932 1.767899 0.000000 15 C 4.501830 4.583434 5.166326 5.105862 0.000000 16 H 4.304690 4.513851 4.763026 5.034274 1.087788 17 H 4.480484 4.300500 5.180435 5.157551 1.090157 18 H 5.568921 5.663206 6.227476 6.126505 1.088164 19 O 4.547339 5.057975 5.242638 4.717935 2.381842 20 O 2.331092 3.293403 2.550812 2.605103 3.864082 21 O 3.586504 4.417423 3.744487 3.992566 3.437011 22 H 4.040331 4.847349 4.386641 4.270346 3.336322 16 17 18 19 20 16 H 0.000000 17 H 1.771462 0.000000 18 H 1.764446 1.773093 0.000000 19 O 2.655480 3.319110 2.646530 0.000000 20 O 3.432692 4.401309 4.732236 3.086028 0.000000 21 O 2.807448 4.224041 4.084649 2.603829 1.420704 22 H 2.953567 4.246423 3.834500 1.869363 1.879598 21 22 21 O 0.000000 22 H 0.967936 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.473584 -0.873731 -0.633893 2 1 0 2.565613 -1.829978 -0.120522 3 1 0 2.307697 -1.051433 -1.694005 4 1 0 3.391322 -0.305940 -0.501989 5 6 0 1.271612 -0.111939 -0.012700 6 6 0 -0.007613 -0.930217 -0.265214 7 1 0 0.144379 -1.918466 0.175706 8 1 0 -0.116105 -1.071754 -1.342743 9 6 0 -1.331929 -0.390598 0.272109 10 1 0 -1.249895 -0.144519 1.332764 11 6 0 -2.450120 -1.398807 0.068320 12 1 0 -2.227041 -2.321447 0.601817 13 1 0 -3.391307 -0.998843 0.438515 14 1 0 -2.565211 -1.633142 -0.990014 15 6 0 1.540708 0.138356 1.474342 16 1 0 0.776815 0.791799 1.889991 17 1 0 1.536514 -0.802838 2.024414 18 1 0 2.508921 0.618348 1.601903 19 8 0 1.286764 1.075624 -0.700563 20 8 0 -1.771246 0.779310 -0.410140 21 8 0 -1.055417 1.905391 0.077643 22 1 0 -0.339964 1.987217 -0.569142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3249592 1.1774634 0.9678118 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 511.5203806650 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 = 511.5056465485 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.02D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-f03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.003536 -0.001069 0.006443 Ang= 0.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -462.014907717 A.U. after 18 cycles NFock= 18 Conv=0.59D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028464 -0.000140616 -0.000030852 2 1 0.000048860 -0.000265836 0.000192571 3 1 -0.000050746 -0.000045289 -0.000305816 4 1 0.000221471 0.000171446 0.000028290 5 6 0.000061283 0.000449502 0.000153094 6 6 -0.000072763 -0.000416445 -0.000179241 7 1 0.000012437 -0.000197059 0.000129494 8 1 0.000110989 -0.000065360 -0.000444399 9 6 0.000453906 0.000719929 0.000077347 10 1 0.000088130 -0.000149199 0.000720466 11 6 0.000290574 0.000574022 -0.000245357 12 1 0.000196875 -0.000150788 0.000184075 13 1 -0.000288848 0.000109472 0.000132239 14 1 -0.000109167 -0.000076920 -0.000317571 15 6 0.000100761 -0.000237131 0.000185413 16 1 -0.000285139 0.000117628 -0.000010829 17 1 0.000052938 -0.000289127 0.000192131 18 1 0.000333065 0.000085104 0.000065567 19 8 0.000513322 -0.000127320 -0.000296566 20 8 -0.000040551 0.000739153 -0.000187903 21 8 -0.002183766 -0.000678843 0.001335511 22 1 0.000574831 -0.000126323 -0.001377665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183766 RMS 0.000456433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078922 RMS 0.000543501 Search for a local minimum. Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.99D-04 DEPred=-2.66D-04 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.5227D-01 3.7142D-01 Trust test= 7.47D-01 RLast= 1.24D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00230 0.00291 0.00346 0.00370 Eigenvalues --- 0.01007 0.02276 0.03216 0.04213 0.04441 Eigenvalues --- 0.04739 0.05052 0.05528 0.05553 0.05619 Eigenvalues --- 0.05635 0.05654 0.05830 0.06058 0.07727 Eigenvalues --- 0.08030 0.09191 0.12823 0.14754 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16102 0.17470 0.18006 Eigenvalues --- 0.18930 0.20062 0.22534 0.26351 0.27209 Eigenvalues --- 0.27693 0.28415 0.30050 0.32316 0.33791 Eigenvalues --- 0.33927 0.34062 0.34101 0.34123 0.34140 Eigenvalues --- 0.34261 0.34313 0.34350 0.34387 0.34430 Eigenvalues --- 0.34722 0.38040 0.40087 0.47942 0.50522 RFO step: Lambda=-2.01056746D-04 EMin= 2.19603568D-03 Quartic linear search produced a step of -0.19571. Iteration 1 RMS(Cart)= 0.03615537 RMS(Int)= 0.00063607 Iteration 2 RMS(Cart)= 0.00080632 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05835 0.00033 -0.00051 0.00164 0.00114 2.05949 R2 2.05532 0.00031 -0.00044 0.00149 0.00104 2.05636 R3 2.05453 0.00028 -0.00045 0.00142 0.00097 2.05550 R4 2.93422 0.00033 -0.00184 0.00603 0.00419 2.93841 R5 2.90905 0.00068 -0.00191 0.00701 0.00510 2.91414 R6 2.89465 0.00042 -0.00188 0.00645 0.00456 2.89921 R7 2.59360 0.00002 -0.00044 -0.00013 -0.00057 2.59303 R8 2.06504 0.00023 -0.00043 0.00125 0.00082 2.06586 R9 2.06393 0.00043 -0.00043 0.00174 0.00131 2.06524 R10 2.88684 0.00132 -0.00150 0.00721 0.00571 2.89255 R11 2.06342 0.00069 -0.00045 0.00243 0.00197 2.06539 R12 2.87112 -0.00033 -0.00151 0.00334 0.00183 2.87295 R13 2.69055 0.00057 -0.00056 0.00095 0.00039 2.69094 R14 2.05768 0.00026 -0.00042 0.00117 0.00075 2.05843 R15 2.05524 0.00034 -0.00053 0.00176 0.00123 2.05648 R16 2.05991 0.00034 -0.00048 0.00167 0.00119 2.06110 R17 2.05562 0.00026 -0.00027 0.00075 0.00047 2.05610 R18 2.06010 0.00035 -0.00054 0.00183 0.00129 2.06139 R19 2.05633 0.00034 -0.00043 0.00147 0.00104 2.05737 R20 2.68474 -0.00145 -0.00075 -0.00368 -0.00443 2.68031 R21 1.82913 0.00133 -0.00057 0.00204 0.00148 1.83061 A1 1.90587 0.00002 0.00037 -0.00110 -0.00073 1.90514 A2 1.90708 0.00001 0.00035 -0.00122 -0.00087 1.90621 A3 1.88343 -0.00003 -0.00044 0.00128 0.00084 1.88427 A4 1.90957 0.00000 0.00039 -0.00119 -0.00080 1.90877 A5 1.93054 0.00002 -0.00020 0.00074 0.00054 1.93108 A6 1.92696 -0.00003 -0.00046 0.00147 0.00101 1.92796 A7 1.89321 -0.00016 -0.00015 -0.00147 -0.00162 1.89159 A8 1.90981 0.00005 0.00050 -0.00300 -0.00250 1.90732 A9 1.78796 -0.00019 -0.00039 0.00016 -0.00024 1.78773 A10 1.97369 -0.00012 -0.00083 0.00235 0.00151 1.97520 A11 1.96807 0.00027 0.00087 -0.00018 0.00069 1.96876 A12 1.92114 0.00013 0.00005 0.00170 0.00174 1.92288 A13 1.87438 -0.00077 -0.00113 -0.00136 -0.00249 1.87190 A14 1.88942 -0.00048 0.00079 -0.00091 -0.00013 1.88930 A15 2.06567 0.00196 -0.00018 0.00684 0.00667 2.07234 A16 1.86993 0.00027 0.00044 -0.00273 -0.00230 1.86764 A17 1.87350 -0.00072 -0.00130 -0.00031 -0.00161 1.87189 A18 1.88249 -0.00037 0.00140 -0.00236 -0.00097 1.88152 A19 1.93493 -0.00015 0.00063 -0.00205 -0.00145 1.93348 A20 1.93525 -0.00092 -0.00118 -0.00117 -0.00236 1.93289 A21 1.97055 0.00208 0.00083 0.00680 0.00764 1.97819 A22 1.91254 0.00039 0.00042 -0.00440 -0.00399 1.90856 A23 1.87912 -0.00007 0.00026 0.00323 0.00347 1.88260 A24 1.82751 -0.00138 -0.00101 -0.00255 -0.00355 1.82396 A25 1.92387 -0.00027 -0.00039 0.00011 -0.00028 1.92359 A26 1.92539 0.00003 -0.00053 0.00212 0.00159 1.92698 A27 1.92899 0.00014 -0.00011 0.00071 0.00061 1.92960 A28 1.89878 0.00008 0.00033 -0.00099 -0.00065 1.89812 A29 1.89143 0.00007 0.00030 -0.00074 -0.00044 1.89099 A30 1.89459 -0.00005 0.00042 -0.00131 -0.00089 1.89370 A31 1.92382 -0.00023 -0.00033 -0.00013 -0.00046 1.92336 A32 1.92633 0.00008 -0.00048 0.00152 0.00104 1.92737 A33 1.92004 0.00006 -0.00028 0.00148 0.00120 1.92124 A34 1.89982 0.00005 0.00021 -0.00051 -0.00030 1.89952 A35 1.89132 0.00010 0.00049 -0.00086 -0.00037 1.89096 A36 1.90192 -0.00007 0.00041 -0.00158 -0.00116 1.90075 A37 1.90848 0.00119 -0.00213 0.01178 0.00965 1.91813 A38 1.78238 -0.00111 -0.00355 0.00911 0.00556 1.78794 D1 -1.09100 0.00009 0.00192 -0.01179 -0.00987 -1.10087 D2 1.06952 -0.00013 0.00112 -0.01175 -0.01063 1.05889 D3 3.10764 -0.00006 0.00119 -0.01101 -0.00982 3.09782 D4 0.99280 0.00011 0.00199 -0.01191 -0.00993 0.98287 D5 -3.12986 -0.00011 0.00118 -0.01188 -0.01069 -3.14055 D6 -1.09174 -0.00003 0.00125 -0.01114 -0.00988 -1.10163 D7 3.10899 0.00011 0.00203 -0.01194 -0.00991 3.09908 D8 -1.01367 -0.00011 0.00123 -0.01190 -0.01067 -1.02434 D9 1.02445 -0.00004 0.00130 -0.01116 -0.00986 1.01458 D10 1.00572 -0.00009 -0.00016 -0.01882 -0.01898 0.98674 D11 -1.00793 0.00023 -0.00049 -0.01448 -0.01497 -1.02290 D12 3.12810 -0.00032 -0.00295 -0.01558 -0.01853 3.10958 D13 -1.11606 0.00003 -0.00016 -0.01551 -0.01566 -1.13172 D14 -3.12971 0.00035 -0.00048 -0.01117 -0.01165 -3.14136 D15 1.00632 -0.00020 -0.00294 -0.01227 -0.01521 0.99111 D16 2.97338 -0.00027 -0.00026 -0.01961 -0.01986 2.95351 D17 0.95973 0.00005 -0.00059 -0.01526 -0.01585 0.94388 D18 -1.18742 -0.00050 -0.00304 -0.01636 -0.01941 -1.20683 D19 3.00121 0.00007 0.00421 -0.01512 -0.01092 2.99029 D20 -1.18279 0.00004 0.00395 -0.01487 -0.01092 -1.19371 D21 0.91657 0.00004 0.00398 -0.01491 -0.01093 0.90564 D22 -1.16956 -0.00018 0.00382 -0.01756 -0.01375 -1.18331 D23 0.92962 -0.00021 0.00356 -0.01731 -0.01375 0.91587 D24 3.02898 -0.00021 0.00359 -0.01735 -0.01376 3.01522 D25 1.04914 0.00019 0.00438 -0.01460 -0.01021 1.03893 D26 -3.13486 0.00016 0.00413 -0.01434 -0.01022 3.13811 D27 -1.03550 0.00017 0.00416 -0.01438 -0.01023 -1.04572 D28 -0.90072 -0.00006 0.00627 0.02552 0.03179 -0.86893 D29 -3.02924 0.00018 0.00612 0.03333 0.03945 -2.98980 D30 1.20943 0.00119 0.00764 0.03295 0.04060 1.25003 D31 1.22211 -0.00031 0.00357 0.02823 0.03180 1.25391 D32 -0.90641 -0.00008 0.00342 0.03604 0.03945 -0.86696 D33 -2.95092 0.00094 0.00495 0.03565 0.04060 -2.91032 D34 -3.05133 -0.00054 0.00412 0.02373 0.02785 -3.02348 D35 1.10333 -0.00031 0.00397 0.03154 0.03550 1.13883 D36 -0.94118 0.00071 0.00550 0.03116 0.03666 -0.90452 D37 1.06099 -0.00055 0.00010 -0.00513 -0.00503 1.05596 D38 -3.12488 -0.00060 -0.00007 -0.00493 -0.00500 -3.12988 D39 -1.02948 -0.00055 0.00004 -0.00473 -0.00469 -1.03418 D40 -1.08056 -0.00001 -0.00019 0.00124 0.00105 -1.07951 D41 1.01675 -0.00007 -0.00036 0.00144 0.00107 1.01783 D42 3.11215 -0.00002 -0.00025 0.00164 0.00138 3.11353 D43 -3.09184 0.00060 -0.00016 0.00084 0.00068 -3.09116 D44 -0.99453 0.00055 -0.00033 0.00104 0.00070 -0.99382 D45 1.10087 0.00060 -0.00022 0.00124 0.00101 1.10188 D46 -1.37981 -0.00109 -0.00670 -0.00238 -0.00909 -1.38890 D47 0.76180 0.00002 -0.00517 0.00173 -0.00342 0.75838 D48 2.79628 -0.00024 -0.00506 -0.00308 -0.00815 2.78813 D49 1.67071 0.00054 -0.00121 0.06684 0.06563 1.73633 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.186142 0.001800 NO RMS Displacement 0.036278 0.001200 NO Predicted change in Energy=-1.155742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.483335 -0.851066 -0.697963 2 1 0 2.577133 -1.829605 -0.227431 3 1 0 2.303905 -0.982759 -1.763136 4 1 0 3.406713 -0.294510 -0.553868 5 6 0 1.291574 -0.109541 -0.028870 6 6 0 0.001851 -0.905374 -0.314058 7 1 0 0.158534 -1.921078 0.058631 8 1 0 -0.122951 -0.978057 -1.397352 9 6 0 -1.318200 -0.403724 0.276510 10 1 0 -1.212040 -0.198877 1.344836 11 6 0 -2.424600 -1.425125 0.066900 12 1 0 -2.169477 -2.362713 0.559200 13 1 0 -3.362868 -1.058000 0.478168 14 1 0 -2.566658 -1.623154 -0.996211 15 6 0 1.577267 0.060486 1.468872 16 1 0 0.829948 0.708046 1.922755 17 1 0 1.557583 -0.906938 1.972493 18 1 0 2.556589 0.513596 1.613501 19 8 0 1.313215 1.110627 -0.656233 20 8 0 -1.802494 0.780158 -0.349282 21 8 0 -1.111498 1.910866 0.156455 22 1 0 -0.451896 2.077966 -0.533048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089834 0.000000 3 H 1.088179 1.774879 0.000000 4 H 1.087724 1.775185 1.775444 0.000000 5 C 1.554940 2.156550 2.189749 2.187156 0.000000 6 C 2.511592 2.737478 2.721262 3.467528 1.542098 7 H 2.668719 2.437175 2.966798 3.683958 2.138481 8 H 2.701481 3.063381 2.454271 3.692862 2.151266 9 C 3.949859 4.178603 4.197033 4.798569 2.643998 10 H 4.272490 4.414650 4.757712 4.994707 2.857120 11 C 5.000239 5.026686 5.089546 5.972257 3.943334 12 H 5.051158 4.840795 5.225769 6.050643 4.171509 13 H 5.966925 6.031323 6.094376 6.890228 4.777080 14 H 5.117372 5.205020 4.971987 6.135317 4.255905 15 C 2.519337 2.729400 3.473073 2.750340 1.534197 16 H 3.468815 3.757077 4.314761 3.711940 2.165730 17 H 2.826920 2.594314 3.810206 3.190118 2.170728 18 H 2.685244 2.979941 3.701973 2.464394 2.164705 19 O 2.284548 3.228982 2.566898 2.523415 1.372174 20 O 4.599000 5.099691 4.687149 5.322838 3.235349 21 O 4.613147 5.267305 4.870613 5.077645 3.145020 22 H 4.149941 4.953538 4.298324 4.529673 2.842371 6 7 8 9 10 6 C 0.000000 7 H 1.093207 0.000000 8 H 1.092879 1.757387 0.000000 9 C 1.530673 2.128516 2.135485 0.000000 10 H 2.173614 2.549269 3.051693 1.092955 0.000000 11 C 2.510565 2.630327 2.764325 1.520301 2.146416 12 H 2.757006 2.421827 3.151768 2.154582 2.493210 13 H 3.460094 3.649820 3.744466 2.156248 2.472906 14 H 2.752777 2.937366 2.559056 2.159971 3.056804 15 C 2.567812 2.815702 3.490638 3.165588 2.804084 16 H 2.879618 3.292119 3.843705 2.925867 2.307860 17 H 2.765614 2.578505 3.766313 3.376346 2.926793 18 H 3.500806 3.754454 4.297697 4.200358 3.844784 19 O 2.429201 3.321980 2.640914 3.176100 3.477928 20 O 2.469397 3.362841 2.647761 1.423985 2.043815 21 O 3.064660 4.038112 3.425992 2.326901 2.423505 22 H 3.025585 4.088407 3.192884 2.750392 3.047669 11 12 13 14 15 11 C 0.000000 12 H 1.089274 0.000000 13 H 1.088241 1.770035 0.000000 14 H 1.090689 1.767485 1.768373 0.000000 15 C 4.493051 4.553843 5.161147 5.107190 0.000000 16 H 4.311229 4.503931 4.773411 5.048939 1.088039 17 H 4.444951 4.243543 5.144576 5.131816 1.090839 18 H 5.564427 5.632087 6.228873 6.133836 1.088713 19 O 4.574300 5.066607 5.277836 4.758419 2.385076 20 O 2.328841 3.292060 2.549170 2.603531 3.904663 21 O 3.586237 4.420973 3.739830 3.991920 3.517926 22 H 4.064868 4.884949 4.396658 4.287777 3.492194 16 17 18 19 20 16 H 0.000000 17 H 1.772033 0.000000 18 H 1.764861 1.773359 0.000000 19 O 2.654580 3.322722 2.655959 0.000000 20 O 3.478089 4.418942 4.788023 3.148185 0.000000 21 O 2.887180 4.285092 4.186909 2.679567 1.418360 22 H 3.090433 4.384678 4.013217 2.016565 1.882071 21 22 21 O 0.000000 22 H 0.968717 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.495444 -0.841830 -0.646441 2 1 0 2.591984 -1.806644 -0.148895 3 1 0 2.331728 -1.003347 -1.710040 4 1 0 3.411540 -0.272732 -0.504880 5 6 0 1.287832 -0.094486 -0.013204 6 6 0 0.009592 -0.910047 -0.294326 7 1 0 0.170685 -1.913985 0.107244 8 1 0 -0.099807 -1.012526 -1.376877 9 6 0 -1.322985 -0.405800 0.265078 10 1 0 -1.233256 -0.171786 1.328910 11 6 0 -2.416845 -1.443066 0.067930 12 1 0 -2.159679 -2.364804 0.588298 13 1 0 -3.363999 -1.074324 0.456771 14 1 0 -2.542600 -1.670475 -0.991349 15 6 0 1.551565 0.117807 1.483171 16 1 0 0.792135 0.769850 1.909709 17 1 0 1.534086 -0.836122 2.011985 18 1 0 2.524556 0.584057 1.628758 19 8 0 1.306586 1.108837 -0.672387 20 8 0 -1.809778 0.756386 -0.398313 21 8 0 -1.136307 1.906707 0.086396 22 1 0 -0.468996 2.061927 -0.598450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3064028 1.1612687 0.9544166 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 509.3007883028 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 = 509.2861149558 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.07D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-f03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.007167 -0.000302 -0.007972 Ang= -1.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -462.014741617 A.U. after 18 cycles NFock= 18 Conv=0.55D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440430 -0.000157888 -0.000181509 2 1 -0.000080540 0.000127156 0.000119673 3 1 -0.000073049 0.000079170 0.000033093 4 1 -0.000172876 0.000118832 0.000099154 5 6 -0.000155690 0.000990305 0.000574843 6 6 -0.000040254 0.000244690 -0.000347054 7 1 -0.000128534 0.000147818 0.000215171 8 1 0.000228658 0.000068276 -0.000035430 9 6 0.001628625 0.000508138 0.001041349 10 1 0.000128423 0.000228021 0.000019930 11 6 0.000024459 0.000444462 -0.000498649 12 1 0.000157254 0.000135842 0.000069099 13 1 0.000172190 0.000119223 -0.000027904 14 1 0.000019125 0.000000003 0.000031192 15 6 -0.000438205 -0.000500583 -0.000613412 16 1 -0.000294740 0.000051191 -0.000043170 17 1 -0.000042272 0.000045265 -0.000017975 18 1 -0.000027728 0.000004515 -0.000190045 19 8 -0.000985453 -0.000218854 -0.000024144 20 8 -0.001001197 -0.000916041 -0.001703623 21 8 0.001994315 0.000451070 0.000528590 22 1 -0.000472080 -0.001970610 0.000950820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994315 RMS 0.000587823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007144063 RMS 0.001117146 Search for a local minimum. Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 DE= 1.66D-04 DEPred=-1.16D-04 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.47D-01 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72735. Iteration 1 RMS(Cart)= 0.02641324 RMS(Int)= 0.00033560 Iteration 2 RMS(Cart)= 0.00042043 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 -0.00007 -0.00083 0.00000 -0.00083 2.05866 R2 2.05636 -0.00003 -0.00076 0.00000 -0.00076 2.05560 R3 2.05550 -0.00007 -0.00071 0.00000 -0.00071 2.05480 R4 2.93841 -0.00070 -0.00305 0.00000 -0.00305 2.93536 R5 2.91414 -0.00204 -0.00371 0.00000 -0.00371 2.91044 R6 2.89921 -0.00104 -0.00332 0.00000 -0.00332 2.89589 R7 2.59303 -0.00020 0.00042 0.00000 0.00042 2.59345 R8 2.06586 -0.00008 -0.00060 0.00000 -0.00060 2.06526 R9 2.06524 0.00000 -0.00095 0.00000 -0.00095 2.06429 R10 2.89255 -0.00245 -0.00415 0.00000 -0.00415 2.88840 R11 2.06539 0.00007 -0.00143 0.00000 -0.00143 2.06395 R12 2.87295 -0.00068 -0.00133 0.00000 -0.00133 2.87162 R13 2.69094 -0.00210 -0.00028 0.00000 -0.00028 2.69066 R14 2.05843 -0.00005 -0.00055 0.00000 -0.00055 2.05788 R15 2.05648 -0.00012 -0.00090 0.00000 -0.00090 2.05558 R16 2.06110 -0.00003 -0.00087 0.00000 -0.00087 2.06024 R17 2.05610 0.00021 -0.00034 0.00000 -0.00034 2.05575 R18 2.06139 -0.00005 -0.00094 0.00000 -0.00094 2.06045 R19 2.05737 -0.00005 -0.00076 0.00000 -0.00076 2.05661 R20 2.68031 0.00006 0.00322 0.00000 0.00322 2.68353 R21 1.83061 -0.00134 -0.00107 0.00000 -0.00107 1.82954 A1 1.90514 0.00016 0.00053 0.00000 0.00053 1.90567 A2 1.90621 0.00017 0.00063 0.00000 0.00063 1.90684 A3 1.88427 -0.00016 -0.00061 0.00000 -0.00061 1.88366 A4 1.90877 0.00016 0.00058 0.00000 0.00058 1.90935 A5 1.93108 -0.00005 -0.00039 0.00000 -0.00039 1.93069 A6 1.92796 -0.00028 -0.00073 0.00000 -0.00073 1.92723 A7 1.89159 0.00019 0.00118 0.00000 0.00118 1.89277 A8 1.90732 0.00028 0.00181 0.00000 0.00181 1.90913 A9 1.78773 0.00015 0.00017 0.00000 0.00017 1.78790 A10 1.97520 -0.00040 -0.00110 0.00000 -0.00110 1.97411 A11 1.96876 -0.00045 -0.00050 0.00000 -0.00050 1.96826 A12 1.92288 0.00030 -0.00127 0.00000 -0.00127 1.92161 A13 1.87190 0.00179 0.00181 0.00000 0.00181 1.87371 A14 1.88930 0.00083 0.00009 0.00000 0.00009 1.88939 A15 2.07234 -0.00457 -0.00485 0.00000 -0.00485 2.06749 A16 1.86764 -0.00055 0.00167 0.00000 0.00167 1.86931 A17 1.87189 0.00121 0.00117 0.00000 0.00117 1.87306 A18 1.88152 0.00156 0.00070 0.00000 0.00071 1.88223 A19 1.93348 0.00007 0.00105 0.00000 0.00106 1.93454 A20 1.93289 0.00144 0.00171 0.00000 0.00171 1.93460 A21 1.97819 -0.00268 -0.00555 0.00000 -0.00555 1.97264 A22 1.90856 -0.00029 0.00290 0.00000 0.00290 1.91146 A23 1.88260 0.00038 -0.00253 0.00000 -0.00252 1.88007 A24 1.82396 0.00114 0.00258 0.00000 0.00258 1.82654 A25 1.92359 -0.00027 0.00020 0.00000 0.00020 1.92379 A26 1.92698 -0.00020 -0.00116 0.00000 -0.00116 1.92583 A27 1.92960 0.00009 -0.00044 0.00000 -0.00044 1.92916 A28 1.89812 0.00020 0.00048 0.00000 0.00048 1.89860 A29 1.89099 0.00012 0.00032 0.00000 0.00032 1.89131 A30 1.89370 0.00008 0.00065 0.00000 0.00065 1.89435 A31 1.92336 -0.00023 0.00034 0.00000 0.00034 1.92369 A32 1.92737 0.00007 -0.00075 0.00000 -0.00075 1.92662 A33 1.92124 -0.00021 -0.00087 0.00000 -0.00087 1.92037 A34 1.89952 0.00005 0.00022 0.00000 0.00022 1.89974 A35 1.89096 0.00022 0.00027 0.00000 0.00027 1.89122 A36 1.90075 0.00011 0.00085 0.00000 0.00085 1.90160 A37 1.91813 -0.00714 -0.00702 0.00000 -0.00702 1.91111 A38 1.78794 -0.00220 -0.00405 0.00000 -0.00405 1.78390 D1 -1.10087 -0.00011 0.00718 0.00000 0.00718 -1.09369 D2 1.05889 -0.00030 0.00773 0.00000 0.00773 1.06663 D3 3.09782 0.00024 0.00715 0.00000 0.00714 3.10496 D4 0.98287 -0.00004 0.00722 0.00000 0.00722 0.99009 D5 -3.14055 -0.00023 0.00778 0.00000 0.00778 -3.13277 D6 -1.10163 0.00032 0.00719 0.00000 0.00719 -1.09444 D7 3.09908 -0.00005 0.00721 0.00000 0.00721 3.10629 D8 -1.02434 -0.00024 0.00776 0.00000 0.00776 -1.01658 D9 1.01458 0.00030 0.00717 0.00000 0.00717 1.02176 D10 0.98674 0.00039 0.01381 0.00000 0.01381 1.00055 D11 -1.02290 -0.00030 0.01089 0.00000 0.01089 -1.01201 D12 3.10958 0.00029 0.01348 0.00000 0.01348 3.12305 D13 -1.13172 0.00015 0.01139 0.00000 0.01139 -1.12033 D14 -3.14136 -0.00053 0.00847 0.00000 0.00847 -3.13289 D15 0.99111 0.00006 0.01106 0.00000 0.01106 1.00218 D16 2.95351 0.00044 0.01445 0.00000 0.01445 2.96796 D17 0.94388 -0.00024 0.01153 0.00000 0.01153 0.95540 D18 -1.20683 0.00035 0.01412 0.00000 0.01412 -1.19272 D19 2.99029 0.00013 0.00794 0.00000 0.00794 2.99823 D20 -1.19371 0.00009 0.00794 0.00000 0.00794 -1.18577 D21 0.90564 0.00014 0.00795 0.00000 0.00795 0.91359 D22 -1.18331 0.00032 0.01000 0.00000 0.01000 -1.17331 D23 0.91587 0.00027 0.01000 0.00000 0.01000 0.92587 D24 3.01522 0.00033 0.01001 0.00000 0.01001 3.02523 D25 1.03893 -0.00036 0.00743 0.00000 0.00743 1.04636 D26 3.13811 -0.00040 0.00743 0.00000 0.00743 -3.13764 D27 -1.04572 -0.00035 0.00744 0.00000 0.00744 -1.03828 D28 -0.86893 -0.00004 -0.02312 0.00000 -0.02312 -0.89205 D29 -2.98980 -0.00070 -0.02869 0.00000 -0.02869 -3.01849 D30 1.25003 -0.00138 -0.02953 0.00000 -0.02953 1.22050 D31 1.25391 0.00016 -0.02313 0.00000 -0.02313 1.23078 D32 -0.86696 -0.00050 -0.02870 0.00000 -0.02870 -0.89566 D33 -2.91032 -0.00118 -0.02953 0.00000 -0.02953 -2.93985 D34 -3.02348 0.00089 -0.02026 0.00000 -0.02026 -3.04374 D35 1.13883 0.00023 -0.02582 0.00000 -0.02582 1.11301 D36 -0.90452 -0.00045 -0.02666 0.00000 -0.02666 -0.93119 D37 1.05596 0.00090 0.00366 0.00000 0.00366 1.05962 D38 -3.12988 0.00085 0.00364 0.00000 0.00364 -3.12624 D39 -1.03418 0.00088 0.00341 0.00000 0.00341 -1.03076 D40 -1.07951 0.00006 -0.00076 0.00000 -0.00076 -1.08027 D41 1.01783 0.00001 -0.00078 0.00000 -0.00078 1.01705 D42 3.11353 0.00003 -0.00101 0.00000 -0.00101 3.11252 D43 -3.09116 -0.00083 -0.00049 0.00000 -0.00049 -3.09166 D44 -0.99382 -0.00088 -0.00051 0.00000 -0.00051 -0.99433 D45 1.10188 -0.00086 -0.00074 0.00000 -0.00074 1.10114 D46 -1.38890 0.00136 0.00661 0.00000 0.00661 -1.38228 D47 0.75838 -0.00005 0.00249 0.00000 0.00249 0.76087 D48 2.78813 0.00034 0.00592 0.00000 0.00592 2.79406 D49 1.73633 -0.00238 -0.04773 0.00000 -0.04773 1.68860 Item Value Threshold Converged? Maximum Force 0.007144 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.136438 0.001800 NO RMS Displacement 0.026395 0.001200 NO Predicted change in Energy=-1.512432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476178 -0.840619 -0.703049 2 1 0 2.578285 -1.817760 -0.232353 3 1 0 2.294918 -0.973664 -1.767334 4 1 0 3.394763 -0.276410 -0.560920 5 6 0 1.281463 -0.109154 -0.031900 6 6 0 -0.000388 -0.918472 -0.303717 7 1 0 0.161750 -1.926559 0.086001 8 1 0 -0.125410 -1.008377 -1.385184 9 6 0 -1.319135 -0.411752 0.279699 10 1 0 -1.219020 -0.209450 1.348317 11 6 0 -2.432652 -1.421365 0.056237 12 1 0 -2.191143 -2.362999 0.547037 13 1 0 -3.370131 -1.046031 0.460579 14 1 0 -2.566626 -1.613478 -1.008538 15 6 0 1.571507 0.074368 1.461609 16 1 0 0.814545 0.709723 1.916322 17 1 0 1.573067 -0.890413 1.969589 18 1 0 2.542403 0.546951 1.597448 19 8 0 1.285869 1.107834 -0.666238 20 8 0 -1.783069 0.780409 -0.345463 21 8 0 -1.072510 1.895093 0.173353 22 1 0 -0.379696 2.023348 -0.490628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089396 0.000000 3 H 1.087777 1.774531 0.000000 4 H 1.087351 1.774923 1.775178 0.000000 5 C 1.553327 2.154359 2.187739 2.184920 0.000000 6 C 2.509762 2.731916 2.722802 3.464888 1.540137 7 H 2.675527 2.439843 2.982158 3.686988 2.137901 8 H 2.694756 3.048621 2.450558 3.688741 2.149249 9 C 3.943871 4.174798 4.191357 4.790177 2.636621 10 H 4.273285 4.416413 4.758053 4.993663 2.857879 11 C 5.001038 5.034869 5.086823 5.970810 3.940091 12 H 5.065989 4.863351 5.235581 6.064963 4.180189 13 H 5.964524 6.038160 6.087825 6.884735 4.770493 14 H 5.110822 5.207140 4.961829 6.125869 4.245539 15 C 2.518208 2.731896 3.470990 2.745530 1.532440 16 H 3.467807 3.757094 4.312148 3.710352 2.164288 17 H 2.821539 2.592100 3.806914 3.177901 2.168261 18 H 2.687381 2.990203 3.700713 2.462314 2.162225 19 O 2.283563 3.227645 2.561880 2.524808 1.372394 20 O 4.571300 5.077862 4.661381 5.288973 3.206400 21 O 4.565675 5.222852 4.830695 5.021067 3.098440 22 H 4.050117 4.854943 4.214928 4.420449 2.741797 6 7 8 9 10 6 C 0.000000 7 H 1.092890 0.000000 8 H 1.092376 1.757812 0.000000 9 C 1.528474 2.127247 2.133723 0.000000 10 H 2.171864 2.539376 3.050622 1.092197 0.000000 11 C 2.509656 2.643298 2.751657 1.519596 2.147349 12 H 2.758596 2.437035 3.136197 2.153888 2.494964 13 H 3.457686 3.659210 3.733158 2.154440 2.472898 14 H 2.750525 2.956361 2.543136 2.158688 3.056485 15 C 2.563778 2.807743 3.486559 3.160544 2.807210 16 H 2.871186 3.275088 3.838662 2.913560 2.302802 17 H 2.764863 2.571638 3.762080 3.383738 2.940313 18 H 3.496809 3.751031 4.293293 4.191307 3.844804 19 O 2.427302 3.322206 2.643282 3.160694 3.473923 20 O 2.462903 3.360975 2.651152 1.423836 2.041289 21 O 3.048474 4.016971 3.428728 2.322427 2.414768 22 H 2.972056 4.028329 3.171159 2.721335 3.011905 11 12 13 14 15 11 C 0.000000 12 H 1.088984 0.000000 13 H 1.087766 1.769715 0.000000 14 H 1.090231 1.767083 1.768028 0.000000 15 C 4.499508 4.575449 5.164992 5.106329 0.000000 16 H 4.306476 4.511178 4.765855 5.038292 1.087857 17 H 4.470862 4.285026 5.170739 5.150643 1.090343 18 H 5.567833 5.654877 6.228011 6.128686 1.088314 19 O 4.554801 5.060468 5.252351 4.729104 2.382724 20 O 2.330478 3.293037 2.550363 2.604673 3.875201 21 O 3.586446 4.418408 3.743230 3.992408 3.459114 22 H 4.047188 4.857791 4.389600 4.275207 3.378897 16 17 18 19 20 16 H 0.000000 17 H 1.771618 0.000000 18 H 1.764559 1.773166 0.000000 19 O 2.655232 3.320099 2.649101 0.000000 20 O 3.445035 4.406218 4.747537 3.102980 0.000000 21 O 2.829138 4.240824 4.112558 2.624242 1.420065 22 H 2.990858 4.284385 3.883101 1.908694 1.880273 21 22 21 O 0.000000 22 H 0.968149 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.479594 -0.865079 -0.637349 2 1 0 2.572824 -1.823733 -0.128355 3 1 0 2.314360 -1.038285 -1.698460 4 1 0 3.396877 -0.296925 -0.502718 5 6 0 1.276046 -0.107259 -0.012846 6 6 0 -0.002905 -0.924859 -0.273304 7 1 0 0.151530 -1.917585 0.156874 8 1 0 -0.111572 -1.055673 -1.352361 9 6 0 -1.329522 -0.394814 0.270180 10 1 0 -1.245369 -0.152144 1.331747 11 6 0 -2.441240 -1.410918 0.068225 12 1 0 -2.208871 -2.333487 0.598090 13 1 0 -3.384129 -1.019410 0.443615 14 1 0 -2.559289 -1.643222 -0.990407 15 6 0 1.543591 0.132582 1.476875 16 1 0 0.780879 0.785633 1.895477 17 1 0 1.535739 -0.812188 2.021113 18 1 0 2.513117 0.608877 1.609504 19 8 0 1.292226 1.084726 -0.692828 20 8 0 -1.781808 0.773246 -0.406858 21 8 0 -1.077323 1.906036 0.080042 22 1 0 -0.374242 2.008160 -0.577650 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3197278 1.1730596 0.9641358 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 510.9060339407 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 = 510.8913154753 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.03D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "42-mha-16ooh-f03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001983 -0.000076 -0.002161 Ang= -0.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.005184 0.000226 0.005811 Ang= 0.89 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.014937279 A.U. after 16 cycles NFock= 16 Conv=0.21D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138928 -0.000145896 -0.000070912 2 1 0.000012496 -0.000158864 0.000171551 3 1 -0.000056252 -0.000012325 -0.000213563 4 1 0.000113531 0.000156075 0.000047953 5 6 -0.000014276 0.000605249 0.000252697 6 6 -0.000058754 -0.000233681 -0.000213519 7 1 -0.000028876 -0.000104457 0.000152214 8 1 0.000141348 -0.000026613 -0.000333400 9 6 0.000780934 0.000661822 0.000332257 10 1 0.000101357 -0.000049502 0.000528452 11 6 0.000219516 0.000539241 -0.000315926 12 1 0.000186718 -0.000071912 0.000152804 13 1 -0.000162258 0.000110748 0.000089332 14 1 -0.000075123 -0.000056846 -0.000221965 15 6 -0.000040813 -0.000299815 -0.000032788 16 1 -0.000324153 0.000115835 -0.000033944 17 1 0.000024144 -0.000199486 0.000132214 18 1 0.000235059 0.000059775 -0.000003186 19 8 0.000051066 -0.000111528 -0.000199109 20 8 -0.000304981 0.000274046 -0.000603121 21 8 -0.000866994 -0.000407120 0.001045468 22 1 0.000205237 -0.000644746 -0.000663509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045468 RMS 0.000320295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001410514 RMS 0.000278429 Search for a local minimum. Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 ITU= 0 -1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00232 0.00312 0.00355 0.00371 Eigenvalues --- 0.01440 0.02685 0.03197 0.04363 0.04439 Eigenvalues --- 0.04788 0.05067 0.05526 0.05551 0.05624 Eigenvalues --- 0.05632 0.05653 0.05830 0.06063 0.07895 Eigenvalues --- 0.08022 0.09209 0.12948 0.15734 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.16472 0.17501 0.18000 Eigenvalues --- 0.18912 0.20149 0.25426 0.26296 0.27622 Eigenvalues --- 0.28131 0.29038 0.29843 0.33362 0.33845 Eigenvalues --- 0.33945 0.34061 0.34104 0.34136 0.34161 Eigenvalues --- 0.34257 0.34324 0.34336 0.34388 0.34434 Eigenvalues --- 0.36393 0.38795 0.46808 0.49246 0.58034 RFO step: Lambda=-4.34851342D-05 EMin= 2.21660710D-03 Quartic linear search produced a step of -0.00728. Iteration 1 RMS(Cart)= 0.01011122 RMS(Int)= 0.00006444 Iteration 2 RMS(Cart)= 0.00008104 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05866 0.00022 0.00000 0.00078 0.00078 2.05944 R2 2.05560 0.00022 0.00000 0.00076 0.00076 2.05636 R3 2.05480 0.00018 0.00000 0.00066 0.00066 2.05546 R4 2.93536 0.00005 -0.00001 0.00112 0.00111 2.93647 R5 2.91044 -0.00011 -0.00001 0.00045 0.00044 2.91088 R6 2.89589 0.00000 -0.00001 0.00087 0.00086 2.89675 R7 2.59345 -0.00001 0.00000 0.00010 0.00010 2.59355 R8 2.06526 0.00015 0.00000 0.00058 0.00058 2.06584 R9 2.06429 0.00032 0.00000 0.00100 0.00100 2.06529 R10 2.88840 0.00018 -0.00001 0.00101 0.00100 2.88940 R11 2.06395 0.00052 0.00000 0.00152 0.00151 2.06547 R12 2.87162 -0.00043 0.00000 -0.00053 -0.00053 2.87109 R13 2.69066 -0.00024 0.00000 -0.00023 -0.00023 2.69043 R14 2.05788 0.00017 0.00000 0.00064 0.00064 2.05852 R15 2.05558 0.00021 0.00000 0.00078 0.00077 2.05635 R16 2.06024 0.00024 0.00000 0.00082 0.00082 2.06106 R17 2.05575 0.00028 0.00000 0.00081 0.00081 2.05656 R18 2.06045 0.00024 0.00000 0.00084 0.00084 2.06129 R19 2.05661 0.00024 0.00000 0.00080 0.00080 2.05742 R20 2.68353 -0.00101 0.00001 -0.00195 -0.00194 2.68160 R21 1.82954 0.00052 0.00000 0.00125 0.00124 1.83078 A1 1.90567 0.00006 0.00000 0.00037 0.00037 1.90604 A2 1.90684 0.00006 0.00000 -0.00001 -0.00001 1.90684 A3 1.88366 -0.00006 0.00000 -0.00015 -0.00015 1.88351 A4 1.90935 0.00005 0.00000 0.00004 0.00004 1.90939 A5 1.93069 0.00000 0.00000 0.00019 0.00019 1.93088 A6 1.92723 -0.00010 0.00000 -0.00044 -0.00044 1.92679 A7 1.89277 -0.00005 0.00000 -0.00088 -0.00088 1.89189 A8 1.90913 0.00014 0.00000 -0.00002 -0.00002 1.90911 A9 1.78790 -0.00008 0.00000 0.00062 0.00062 1.78852 A10 1.97411 -0.00022 0.00000 -0.00103 -0.00104 1.97307 A11 1.96826 0.00006 0.00000 -0.00006 -0.00006 1.96820 A12 1.92161 0.00016 0.00000 0.00148 0.00148 1.92309 A13 1.87371 0.00004 0.00000 -0.00049 -0.00049 1.87322 A14 1.88939 -0.00006 0.00000 0.00037 0.00037 1.88976 A15 2.06749 -0.00012 -0.00001 -0.00120 -0.00122 2.06627 A16 1.86931 0.00001 0.00000 0.00037 0.00038 1.86968 A17 1.87306 -0.00011 0.00000 -0.00104 -0.00104 1.87203 A18 1.88223 0.00025 0.00000 0.00209 0.00210 1.88433 A19 1.93454 -0.00010 0.00000 0.00015 0.00015 1.93470 A20 1.93460 -0.00016 0.00000 -0.00105 -0.00104 1.93356 A21 1.97264 0.00060 -0.00002 0.00196 0.00194 1.97457 A22 1.91146 0.00017 0.00001 -0.00012 -0.00011 1.91135 A23 1.88007 0.00008 -0.00001 0.00248 0.00247 1.88254 A24 1.82654 -0.00060 0.00001 -0.00355 -0.00354 1.82300 A25 1.92379 -0.00027 0.00000 -0.00138 -0.00138 1.92241 A26 1.92583 -0.00004 0.00000 -0.00004 -0.00004 1.92578 A27 1.92916 0.00013 0.00000 0.00093 0.00093 1.93009 A28 1.89860 0.00012 0.00000 0.00014 0.00014 1.89874 A29 1.89131 0.00008 0.00000 0.00035 0.00035 1.89166 A30 1.89435 -0.00001 0.00000 0.00001 0.00002 1.89436 A31 1.92369 -0.00027 0.00000 -0.00140 -0.00140 1.92229 A32 1.92662 0.00008 0.00000 0.00039 0.00038 1.92700 A33 1.92037 0.00000 0.00000 0.00033 0.00033 1.92070 A34 1.89974 0.00007 0.00000 0.00004 0.00004 1.89978 A35 1.89122 0.00015 0.00000 0.00077 0.00078 1.89200 A36 1.90160 -0.00002 0.00000 -0.00012 -0.00011 1.90148 A37 1.91111 -0.00132 -0.00002 -0.00320 -0.00322 1.90789 A38 1.78390 -0.00141 -0.00001 -0.00600 -0.00601 1.77788 D1 -1.09369 0.00004 0.00002 -0.00698 -0.00696 -1.10065 D2 1.06663 -0.00018 0.00002 -0.00884 -0.00882 1.05780 D3 3.10496 0.00003 0.00002 -0.00684 -0.00682 3.09814 D4 0.99009 0.00007 0.00002 -0.00651 -0.00649 0.98360 D5 -3.13277 -0.00014 0.00002 -0.00837 -0.00835 -3.14113 D6 -1.09444 0.00006 0.00002 -0.00637 -0.00635 -1.10079 D7 3.10629 0.00007 0.00002 -0.00663 -0.00661 3.09968 D8 -1.01658 -0.00015 0.00002 -0.00849 -0.00847 -1.02505 D9 1.02176 0.00006 0.00002 -0.00649 -0.00647 1.01529 D10 1.00055 0.00005 0.00004 0.00271 0.00275 1.00330 D11 -1.01201 0.00005 0.00003 0.00234 0.00237 -1.00964 D12 3.12305 -0.00014 0.00004 0.00007 0.00011 3.12317 D13 -1.12033 0.00006 0.00003 0.00404 0.00407 -1.11626 D14 -3.13289 0.00006 0.00002 0.00367 0.00369 -3.12920 D15 1.00218 -0.00014 0.00003 0.00140 0.00143 1.00360 D16 2.96796 -0.00004 0.00004 0.00291 0.00295 2.97091 D17 0.95540 -0.00003 0.00003 0.00254 0.00257 0.95798 D18 -1.19272 -0.00023 0.00004 0.00027 0.00031 -1.19240 D19 2.99823 0.00009 0.00002 0.00178 0.00180 3.00003 D20 -1.18577 0.00005 0.00002 0.00117 0.00119 -1.18457 D21 0.91359 0.00007 0.00002 0.00149 0.00151 0.91510 D22 -1.17331 -0.00002 0.00003 -0.00005 -0.00002 -1.17334 D23 0.92587 -0.00006 0.00003 -0.00066 -0.00063 0.92525 D24 3.02523 -0.00004 0.00003 -0.00034 -0.00031 3.02492 D25 1.04636 0.00002 0.00002 0.00027 0.00029 1.04665 D26 -3.13764 -0.00002 0.00002 -0.00033 -0.00031 -3.13796 D27 -1.03828 0.00000 0.00002 -0.00002 0.00000 -1.03828 D28 -0.89205 -0.00005 -0.00006 0.01230 0.01224 -0.87982 D29 -3.01849 -0.00009 -0.00008 0.01306 0.01298 -3.00551 D30 1.22050 0.00039 -0.00008 0.01698 0.01690 1.23741 D31 1.23078 -0.00017 -0.00006 0.00994 0.00988 1.24066 D32 -0.89566 -0.00021 -0.00008 0.01070 0.01062 -0.88503 D33 -2.93985 0.00027 -0.00008 0.01462 0.01454 -2.92531 D34 -3.04374 -0.00010 -0.00006 0.01089 0.01084 -3.03291 D35 1.11301 -0.00013 -0.00007 0.01165 0.01158 1.12459 D36 -0.93119 0.00035 -0.00007 0.01557 0.01550 -0.91568 D37 1.05962 -0.00010 0.00001 0.00008 0.00009 1.05971 D38 -3.12624 -0.00016 0.00001 -0.00066 -0.00065 -3.12689 D39 -1.03076 -0.00011 0.00001 -0.00007 -0.00006 -1.03082 D40 -1.08027 0.00001 0.00000 0.00066 0.00066 -1.07962 D41 1.01705 -0.00004 0.00000 -0.00008 -0.00008 1.01697 D42 3.11252 0.00000 0.00000 0.00051 0.00051 3.11304 D43 -3.09166 0.00016 0.00000 -0.00032 -0.00032 -3.09197 D44 -0.99433 0.00010 0.00000 -0.00106 -0.00106 -0.99539 D45 1.10114 0.00015 0.00000 -0.00047 -0.00047 1.10068 D46 -1.38228 -0.00031 0.00002 -0.00051 -0.00050 -1.38278 D47 0.76087 0.00001 0.00001 0.00272 0.00273 0.76360 D48 2.79406 -0.00005 0.00002 0.00198 0.00199 2.79605 D49 1.68860 -0.00033 -0.00013 -0.02665 -0.02678 1.66182 Item Value Threshold Converged? Maximum Force 0.001411 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.035845 0.001800 NO RMS Displacement 0.010092 0.001200 NO Predicted change in Energy=-2.183079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476758 -0.837556 -0.703822 2 1 0 2.580480 -1.815187 -0.233543 3 1 0 2.293453 -0.969945 -1.768250 4 1 0 3.395428 -0.272496 -0.562952 5 6 0 1.282681 -0.106880 -0.029328 6 6 0 -0.000299 -0.912569 -0.307830 7 1 0 0.159099 -1.922565 0.078927 8 1 0 -0.123005 -0.998175 -1.390445 9 6 0 -1.318636 -0.405452 0.277551 10 1 0 -1.215579 -0.197519 1.345627 11 6 0 -2.429373 -1.419596 0.062851 12 1 0 -2.182044 -2.357506 0.558609 13 1 0 -3.367020 -1.045212 0.468783 14 1 0 -2.566770 -1.618475 -1.000690 15 6 0 1.570641 0.064930 1.466440 16 1 0 0.812858 0.698303 1.923574 17 1 0 1.569472 -0.903829 1.967759 18 1 0 2.542454 0.534968 1.607849 19 8 0 1.289818 1.113986 -0.656260 20 8 0 -1.792222 0.779238 -0.354257 21 8 0 -1.082901 1.898087 0.154385 22 1 0 -0.380327 2.004675 -0.504110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089808 0.000000 3 H 1.088180 1.775427 0.000000 4 H 1.087700 1.775541 1.775817 0.000000 5 C 1.553914 2.155063 2.188696 2.185379 0.000000 6 C 2.509631 2.735079 2.719819 3.464931 1.540369 7 H 2.676095 2.443819 2.979096 3.688978 2.137959 8 H 2.693700 3.052010 2.445977 3.686560 2.150116 9 C 3.943960 4.177520 4.189408 4.790253 2.636318 10 H 4.271211 4.418223 4.754596 4.990960 2.853073 11 C 4.999668 5.034180 5.085293 5.969571 3.938409 12 H 5.060476 4.858318 5.231604 6.059155 4.173166 13 H 5.963880 6.038119 6.086948 6.884205 4.769519 14 H 5.112254 5.207820 4.963014 6.127893 4.248145 15 C 2.519041 2.728471 3.472268 2.749934 1.532893 16 H 3.468521 3.754367 4.313326 3.714153 2.163996 17 H 2.822217 2.588135 3.806086 3.183897 2.169271 18 H 2.689230 2.985866 3.704701 2.468186 2.163179 19 O 2.284645 3.228707 2.566432 2.522822 1.372446 20 O 4.578255 5.085877 4.663879 5.297303 3.216492 21 O 4.570715 5.230607 4.829276 5.028065 3.106385 22 H 4.034984 4.840550 4.194701 4.409682 2.729410 6 7 8 9 10 6 C 0.000000 7 H 1.093197 0.000000 8 H 1.092905 1.758731 0.000000 9 C 1.529003 2.127154 2.136133 0.000000 10 H 2.173044 2.543630 3.053008 1.092997 0.000000 11 C 2.508960 2.636935 2.758441 1.519315 2.147622 12 H 2.756551 2.429037 3.144239 2.152900 2.493791 13 H 3.457677 3.654484 3.739328 2.154470 2.473083 14 H 2.750478 2.947610 2.551209 2.159436 3.057783 15 C 2.563472 2.804956 3.487180 3.159531 2.801160 16 H 2.869720 3.270943 3.838827 2.910486 2.291523 17 H 2.764518 2.568007 3.761770 3.383245 2.939801 18 H 3.497253 3.749326 4.294760 4.190715 3.837722 19 O 2.427495 3.322600 2.645056 3.159862 3.464767 20 O 2.464824 3.360811 2.649372 1.423713 2.043570 21 O 3.047205 4.018164 3.419975 2.318843 2.414172 22 H 2.948434 4.006760 3.141482 2.701876 2.994801 11 12 13 14 15 11 C 0.000000 12 H 1.089322 0.000000 13 H 1.088176 1.770409 0.000000 14 H 1.090665 1.767935 1.768723 0.000000 15 C 4.491546 4.557960 5.158317 5.102818 0.000000 16 H 4.296492 4.491161 4.756852 5.033951 1.088287 17 H 4.459310 4.262951 5.160995 5.141099 1.090787 18 H 5.561150 5.638101 6.222244 6.127475 1.088738 19 O 4.557251 5.057765 5.254903 4.739013 2.384373 20 O 2.326975 3.290053 2.546763 2.601313 3.890247 21 O 3.581673 4.413794 3.738858 3.987765 3.481845 22 H 4.030591 4.837786 4.378204 4.260791 3.384074 16 17 18 19 20 16 H 0.000000 17 H 1.772356 0.000000 18 H 1.765747 1.773800 0.000000 19 O 2.656280 3.321936 2.651517 0.000000 20 O 3.461431 4.418762 4.764340 3.114841 0.000000 21 O 2.857169 4.263114 4.136889 2.627120 1.419040 22 H 3.003988 4.286170 3.893977 1.898911 1.875527 21 22 21 O 0.000000 22 H 0.968807 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482327 -0.850725 -0.650050 2 1 0 2.580535 -1.814679 -0.151222 3 1 0 2.313529 -1.013084 -1.712727 4 1 0 3.398522 -0.280801 -0.512693 5 6 0 1.278619 -0.102940 -0.012435 6 6 0 0.000214 -0.917703 -0.285528 7 1 0 0.155249 -1.916279 0.131475 8 1 0 -0.107786 -1.033731 -1.366876 9 6 0 -1.326346 -0.396039 0.267604 10 1 0 -1.237903 -0.158163 1.330729 11 6 0 -2.433204 -1.417175 0.066441 12 1 0 -2.191782 -2.340532 0.591558 13 1 0 -3.376572 -1.032742 0.449056 14 1 0 -2.556054 -1.645916 -0.992869 15 6 0 1.546203 0.111028 1.481679 16 1 0 0.781767 0.756006 1.910643 17 1 0 1.539102 -0.843320 2.009871 18 1 0 2.515610 0.586048 1.622952 19 8 0 1.293165 1.099907 -0.673158 20 8 0 -1.792382 0.769913 -0.403458 21 8 0 -1.090963 1.903441 0.083163 22 1 0 -0.379653 1.992429 -0.568532 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3204679 1.1705988 0.9630126 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 510.7691047244 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 = 510.7543860839 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.05D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-f03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004454 -0.000263 -0.001525 Ang= -0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.014953216 A.U. after 17 cycles NFock= 17 Conv=0.23D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001772 -0.000032180 -0.000055374 2 1 -0.000054854 0.000087218 0.000027328 3 1 -0.000008563 0.000048789 0.000067602 4 1 -0.000040621 0.000001299 0.000028128 5 6 -0.000026287 0.000050092 -0.000019165 6 6 0.000007060 -0.000045763 -0.000044634 7 1 -0.000014303 0.000093099 0.000008183 8 1 0.000003374 0.000025318 0.000072851 9 6 -0.000176828 -0.000006876 -0.000058154 10 1 -0.000002914 0.000059995 -0.000092238 11 6 0.000022503 -0.000141886 -0.000032356 12 1 -0.000044884 -0.000007142 -0.000001663 13 1 0.000074173 0.000005583 -0.000026703 14 1 0.000025273 0.000019733 0.000062457 15 6 -0.000019164 -0.000000325 -0.000123589 16 1 0.000045226 -0.000024492 0.000013557 17 1 -0.000023392 0.000070778 -0.000097826 18 1 -0.000055148 -0.000007747 -0.000028556 19 8 0.000129299 -0.000253061 0.000099462 20 8 0.000009804 -0.000366290 0.000205926 21 8 -0.000051594 0.000165679 0.000013001 22 1 0.000203611 0.000258179 -0.000018237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366290 RMS 0.000093163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486555 RMS 0.000104605 Search for a local minimum. Step number 8 out of a maximum of 118 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 3 2 4 6 5 7 8 DE= -1.59D-05 DEPred=-2.18D-05 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 2.1213D-01 1.6172D-01 Trust test= 7.30D-01 RLast= 5.39D-02 DXMaxT set to 1.62D-01 ITU= 1 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00232 0.00313 0.00365 0.00389 Eigenvalues --- 0.01459 0.02763 0.03199 0.04371 0.04428 Eigenvalues --- 0.04795 0.05060 0.05528 0.05551 0.05623 Eigenvalues --- 0.05634 0.05658 0.05826 0.06108 0.07898 Eigenvalues --- 0.08001 0.09195 0.12893 0.15737 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.16110 0.16772 0.17663 0.17998 Eigenvalues --- 0.19603 0.20146 0.25649 0.26444 0.27645 Eigenvalues --- 0.28336 0.29649 0.30016 0.33688 0.33831 Eigenvalues --- 0.33936 0.34089 0.34121 0.34144 0.34215 Eigenvalues --- 0.34271 0.34332 0.34365 0.34431 0.34461 Eigenvalues --- 0.35871 0.40599 0.47263 0.49314 0.55095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.11265920D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79708 0.20292 Iteration 1 RMS(Cart)= 0.00370550 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 -0.00007 -0.00016 0.00002 -0.00014 2.05930 R2 2.05636 -0.00007 -0.00015 0.00002 -0.00013 2.05623 R3 2.05546 -0.00003 -0.00013 0.00008 -0.00005 2.05540 R4 2.93647 -0.00016 -0.00023 -0.00025 -0.00048 2.93599 R5 2.91088 -0.00010 -0.00009 -0.00042 -0.00051 2.91037 R6 2.89675 -0.00024 -0.00017 -0.00056 -0.00074 2.89601 R7 2.59355 -0.00027 -0.00002 -0.00043 -0.00045 2.59310 R8 2.06584 -0.00009 -0.00012 -0.00006 -0.00017 2.06567 R9 2.06529 -0.00007 -0.00020 0.00006 -0.00014 2.06515 R10 2.88940 -0.00003 -0.00020 -0.00021 -0.00041 2.88898 R11 2.06547 -0.00008 -0.00031 0.00017 -0.00013 2.06533 R12 2.87109 0.00002 0.00011 -0.00012 -0.00001 2.87108 R13 2.69043 -0.00009 0.00005 -0.00032 -0.00027 2.69016 R14 2.05852 -0.00001 -0.00013 0.00014 0.00001 2.05853 R15 2.05635 -0.00007 -0.00016 0.00001 -0.00015 2.05621 R16 2.06106 -0.00007 -0.00017 0.00004 -0.00013 2.06093 R17 2.05656 -0.00004 -0.00017 0.00013 -0.00004 2.05653 R18 2.06129 -0.00011 -0.00017 -0.00006 -0.00023 2.06106 R19 2.05742 -0.00006 -0.00016 0.00007 -0.00010 2.05732 R20 2.68160 0.00041 0.00039 0.00045 0.00084 2.68244 R21 1.83078 0.00019 -0.00025 0.00055 0.00030 1.83108 A1 1.90604 0.00007 -0.00007 0.00054 0.00046 1.90650 A2 1.90684 0.00005 0.00000 0.00015 0.00015 1.90699 A3 1.88351 -0.00010 0.00003 -0.00057 -0.00054 1.88297 A4 1.90939 0.00003 -0.00001 0.00025 0.00024 1.90963 A5 1.93088 -0.00002 -0.00004 -0.00002 -0.00005 1.93082 A6 1.92679 -0.00003 0.00009 -0.00035 -0.00026 1.92653 A7 1.89189 -0.00001 0.00018 -0.00017 0.00001 1.89190 A8 1.90911 0.00000 0.00000 -0.00013 -0.00012 1.90899 A9 1.78852 -0.00004 -0.00013 0.00005 -0.00007 1.78845 A10 1.97307 -0.00001 0.00021 -0.00032 -0.00011 1.97296 A11 1.96820 0.00007 0.00001 0.00041 0.00042 1.96862 A12 1.92309 -0.00001 -0.00030 0.00016 -0.00014 1.92295 A13 1.87322 -0.00006 0.00010 -0.00013 -0.00003 1.87318 A14 1.88976 -0.00008 -0.00008 0.00007 -0.00001 1.88976 A15 2.06627 0.00023 0.00025 -0.00043 -0.00019 2.06608 A16 1.86968 0.00005 -0.00008 0.00042 0.00034 1.87002 A17 1.87203 -0.00011 0.00021 -0.00060 -0.00039 1.87164 A18 1.88433 -0.00004 -0.00043 0.00075 0.00032 1.88465 A19 1.93470 0.00007 -0.00003 0.00026 0.00023 1.93493 A20 1.93356 -0.00022 0.00021 -0.00064 -0.00043 1.93313 A21 1.97457 0.00012 -0.00039 0.00027 -0.00012 1.97445 A22 1.91135 0.00007 0.00002 0.00046 0.00048 1.91183 A23 1.88254 -0.00011 -0.00050 -0.00010 -0.00060 1.88194 A24 1.82300 0.00008 0.00072 -0.00024 0.00048 1.82348 A25 1.92241 0.00008 0.00028 0.00008 0.00036 1.92278 A26 1.92578 -0.00006 0.00001 -0.00041 -0.00040 1.92539 A27 1.93009 -0.00003 -0.00019 0.00009 -0.00010 1.92999 A28 1.89874 -0.00001 -0.00003 0.00005 0.00002 1.89876 A29 1.89166 -0.00001 -0.00007 0.00016 0.00009 1.89175 A30 1.89436 0.00003 0.00000 0.00003 0.00002 1.89439 A31 1.92229 0.00007 0.00028 -0.00001 0.00027 1.92256 A32 1.92700 -0.00009 -0.00008 -0.00044 -0.00052 1.92648 A33 1.92070 -0.00002 -0.00007 -0.00004 -0.00011 1.92059 A34 1.89978 0.00001 -0.00001 0.00005 0.00004 1.89982 A35 1.89200 -0.00001 -0.00016 0.00026 0.00010 1.89210 A36 1.90148 0.00005 0.00002 0.00021 0.00023 1.90171 A37 1.90789 0.00046 0.00065 0.00001 0.00066 1.90855 A38 1.77788 0.00049 0.00122 0.00046 0.00168 1.77956 D1 -1.10065 0.00002 0.00141 -0.00002 0.00140 -1.09926 D2 1.05780 0.00000 0.00179 -0.00059 0.00120 1.05900 D3 3.09814 -0.00004 0.00138 -0.00044 0.00094 3.09908 D4 0.98360 0.00003 0.00132 0.00028 0.00159 0.98520 D5 -3.14113 0.00001 0.00169 -0.00030 0.00139 -3.13973 D6 -1.10079 -0.00002 0.00129 -0.00015 0.00114 -1.09965 D7 3.09968 0.00004 0.00134 0.00035 0.00169 3.10137 D8 -1.02505 0.00002 0.00172 -0.00023 0.00149 -1.02356 D9 1.01529 -0.00002 0.00131 -0.00007 0.00124 1.01653 D10 1.00330 -0.00002 -0.00056 -0.00218 -0.00273 1.00056 D11 -1.00964 0.00000 -0.00048 -0.00263 -0.00311 -1.01275 D12 3.12317 -0.00006 -0.00002 -0.00338 -0.00341 3.11976 D13 -1.11626 -0.00001 -0.00083 -0.00169 -0.00252 -1.11878 D14 -3.12920 0.00001 -0.00075 -0.00215 -0.00290 -3.13209 D15 1.00360 -0.00004 -0.00029 -0.00290 -0.00319 1.00041 D16 2.97091 -0.00003 -0.00060 -0.00199 -0.00259 2.96832 D17 0.95798 -0.00002 -0.00052 -0.00244 -0.00296 0.95501 D18 -1.19240 -0.00007 -0.00006 -0.00320 -0.00326 -1.19567 D19 3.00003 -0.00001 -0.00036 0.00105 0.00069 3.00072 D20 -1.18457 -0.00001 -0.00024 0.00082 0.00058 -1.18400 D21 0.91510 -0.00002 -0.00031 0.00077 0.00046 0.91556 D22 -1.17334 -0.00003 0.00001 0.00054 0.00054 -1.17279 D23 0.92525 -0.00003 0.00013 0.00031 0.00043 0.92568 D24 3.02492 -0.00004 0.00006 0.00025 0.00032 3.02523 D25 1.04665 0.00005 -0.00006 0.00097 0.00091 1.04756 D26 -3.13796 0.00005 0.00006 0.00074 0.00080 -3.13715 D27 -1.03828 0.00004 0.00000 0.00069 0.00069 -1.03760 D28 -0.87982 0.00000 -0.00248 0.00024 -0.00225 -0.88206 D29 -3.00551 0.00002 -0.00263 -0.00008 -0.00271 -3.00822 D30 1.23741 -0.00001 -0.00343 0.00048 -0.00295 1.23446 D31 1.24066 -0.00001 -0.00200 -0.00073 -0.00274 1.23792 D32 -0.88503 0.00001 -0.00216 -0.00105 -0.00320 -0.88824 D33 -2.92531 -0.00002 -0.00295 -0.00049 -0.00344 -2.92875 D34 -3.03291 -0.00003 -0.00220 -0.00018 -0.00238 -3.03528 D35 1.12459 -0.00001 -0.00235 -0.00050 -0.00285 1.12174 D36 -0.91568 -0.00004 -0.00315 0.00006 -0.00308 -0.91877 D37 1.05971 -0.00002 -0.00002 0.00173 0.00171 1.06142 D38 -3.12689 -0.00001 0.00013 0.00158 0.00171 -3.12518 D39 -1.03082 -0.00004 0.00001 0.00141 0.00143 -1.02940 D40 -1.07962 0.00000 -0.00013 0.00152 0.00138 -1.07823 D41 1.01697 0.00000 0.00002 0.00137 0.00139 1.01835 D42 3.11304 -0.00002 -0.00010 0.00120 0.00110 3.11414 D43 -3.09197 0.00005 0.00006 0.00155 0.00162 -3.09035 D44 -0.99539 0.00006 0.00021 0.00141 0.00162 -0.99377 D45 1.10068 0.00003 0.00009 0.00124 0.00133 1.10201 D46 -1.38278 -0.00017 0.00010 -0.00193 -0.00182 -1.38461 D47 0.76360 -0.00008 -0.00055 -0.00149 -0.00205 0.76155 D48 2.79605 -0.00002 -0.00040 -0.00114 -0.00154 2.79451 D49 1.66182 0.00009 0.00543 0.00156 0.00699 1.66881 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.015416 0.001800 NO RMS Displacement 0.003708 0.001200 NO Predicted change in Energy=-2.488087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476762 -0.839908 -0.702937 2 1 0 2.578689 -1.816641 -0.230574 3 1 0 2.294828 -0.973728 -1.767349 4 1 0 3.395535 -0.275239 -0.561387 5 6 0 1.282508 -0.107371 -0.031365 6 6 0 -0.000161 -0.913523 -0.308467 7 1 0 0.159922 -1.923186 0.078616 8 1 0 -0.123853 -0.999337 -1.390879 9 6 0 -1.317769 -0.406960 0.278464 10 1 0 -1.214348 -0.201162 1.346845 11 6 0 -2.428863 -1.420196 0.061373 12 1 0 -2.182911 -2.359029 0.556084 13 1 0 -3.366443 -1.045447 0.466917 14 1 0 -2.565405 -1.617372 -1.002526 15 6 0 1.569440 0.068117 1.463775 16 1 0 0.811255 0.702212 1.919193 17 1 0 1.568182 -0.899575 1.966890 18 1 0 2.541029 0.538701 1.604506 19 8 0 1.290659 1.111750 -0.661156 20 8 0 -1.790374 0.779631 -0.350185 21 8 0 -1.081937 1.897740 0.162542 22 1 0 -0.381778 2.011746 -0.497513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089735 0.000000 3 H 1.088109 1.775600 0.000000 4 H 1.087673 1.775554 1.775890 0.000000 5 C 1.553661 2.154385 2.188379 2.184946 0.000000 6 C 2.509218 2.733525 2.720099 3.464409 1.540099 7 H 2.674334 2.440775 2.977730 3.687075 2.137633 8 H 2.694788 3.052545 2.447939 3.687610 2.149822 9 C 3.943229 4.174770 4.190159 4.789356 2.635751 10 H 4.270117 4.414200 4.754932 4.989775 2.853515 11 C 4.998605 5.031697 5.084959 5.968447 3.937814 12 H 5.060179 4.856527 5.231400 6.058876 4.174228 13 H 5.962704 6.035381 6.086630 6.882948 4.768753 14 H 5.110543 5.205509 4.961965 6.126070 4.246138 15 C 2.518409 2.727951 3.471568 2.748417 1.532504 16 H 3.468085 3.753657 4.312813 3.713111 2.163835 17 H 2.820825 2.586693 3.805003 3.181383 2.168460 18 H 2.688677 2.986063 3.703709 2.466530 2.162721 19 O 2.284197 3.227986 2.565392 2.522736 1.372210 20 O 4.577750 5.083665 4.665994 5.296321 3.214191 21 O 4.572539 5.229852 4.834495 5.029281 3.106231 22 H 4.042942 4.846872 4.205919 4.416160 2.734556 6 7 8 9 10 6 C 0.000000 7 H 1.093106 0.000000 8 H 1.092831 1.758818 0.000000 9 C 1.528785 2.126606 2.136130 0.000000 10 H 2.172962 2.542124 3.053096 1.092926 0.000000 11 C 2.508404 2.637253 2.756669 1.519311 2.147913 12 H 2.757051 2.430391 3.143111 2.153164 2.493954 13 H 3.456946 3.654648 3.737368 2.154123 2.473580 14 H 2.749109 2.947847 2.548325 2.159312 3.057867 15 C 2.562832 2.805476 3.486510 3.156998 2.799225 16 H 2.869053 3.271800 3.837483 2.907748 2.290575 17 H 2.763538 2.568376 3.761323 3.379669 2.935083 18 H 3.496579 3.749520 4.294123 4.188435 3.836228 19 O 2.427413 3.322147 2.643866 3.161212 3.468554 20 O 2.464421 3.360468 2.650484 1.423570 2.042956 21 O 3.048817 4.018549 3.424047 2.319633 2.413606 22 H 2.956106 4.013608 3.151389 2.707094 2.998631 11 12 13 14 15 11 C 0.000000 12 H 1.089329 0.000000 13 H 1.088099 1.770366 0.000000 14 H 1.090598 1.767943 1.768621 0.000000 15 C 4.490905 4.560162 5.157197 5.101025 0.000000 16 H 4.295867 4.493806 4.755688 5.031774 1.088268 17 H 4.458521 4.265100 5.159624 5.139962 1.090668 18 H 5.560428 5.640180 6.221082 6.125434 1.088687 19 O 4.557152 5.059018 5.254963 4.736441 2.383740 20 O 2.327292 3.290379 2.546086 2.602277 3.883948 21 O 3.582338 4.414419 3.738176 3.989245 3.474266 22 H 4.034989 4.843328 4.380043 4.265415 3.381064 16 17 18 19 20 16 H 0.000000 17 H 1.772269 0.000000 18 H 1.765753 1.773807 0.000000 19 O 2.656266 3.321005 2.650478 0.000000 20 O 3.453193 4.412309 4.758142 3.114446 0.000000 21 O 2.845924 4.254853 4.129423 2.631629 1.419486 22 H 2.996444 4.283855 3.889877 1.906257 1.877221 21 22 21 O 0.000000 22 H 0.968965 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482734 -0.855229 -0.643138 2 1 0 2.578513 -1.816244 -0.138363 3 1 0 2.316575 -1.023210 -1.705284 4 1 0 3.398861 -0.285139 -0.506245 5 6 0 1.278133 -0.103164 -0.012901 6 6 0 0.000341 -0.919413 -0.282883 7 1 0 0.155551 -1.915991 0.138570 8 1 0 -0.107357 -1.039913 -1.363697 9 6 0 -1.326168 -0.396069 0.268177 10 1 0 -1.238632 -0.156120 1.330838 11 6 0 -2.433115 -1.417159 0.067303 12 1 0 -2.193686 -2.339394 0.595313 13 1 0 -3.376863 -1.030862 0.446873 14 1 0 -2.553842 -1.648389 -0.991640 15 6 0 1.542914 0.120358 1.479914 16 1 0 0.777594 0.767692 1.903672 17 1 0 1.535059 -0.830774 2.013621 18 1 0 2.511941 0.596453 1.619770 19 8 0 1.294535 1.095231 -0.681138 20 8 0 -1.790461 0.769227 -0.404928 21 8 0 -1.090559 1.904056 0.082143 22 1 0 -0.380868 1.997830 -0.570879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3201706 1.1713523 0.9632587 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 510.8042337825 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 = 510.7895090025 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.04D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-f03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001741 0.000297 0.000067 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.014955491 A.U. after 17 cycles NFock= 17 Conv=0.76D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055673 -0.000036355 -0.000036666 2 1 -0.000005760 0.000030146 -0.000001468 3 1 0.000001880 0.000012358 0.000026571 4 1 -0.000012681 -0.000008142 -0.000002788 5 6 -0.000022679 0.000126129 -0.000022651 6 6 0.000005813 -0.000040311 -0.000000447 7 1 -0.000006621 0.000015043 -0.000005077 8 1 -0.000006839 0.000011897 0.000036840 9 6 -0.000019743 0.000054336 -0.000054137 10 1 -0.000000696 -0.000027184 -0.000037312 11 6 -0.000021985 -0.000031489 0.000006225 12 1 -0.000009714 0.000019509 -0.000006189 13 1 0.000005619 -0.000011111 -0.000005917 14 1 0.000012213 0.000007519 0.000026039 15 6 0.000023637 0.000001900 0.000024826 16 1 0.000017583 -0.000001686 -0.000010390 17 1 -0.000000468 0.000012536 -0.000004581 18 1 -0.000020225 -0.000008947 0.000000595 19 8 -0.000017356 -0.000091366 0.000038761 20 8 0.000017668 -0.000008658 0.000022568 21 8 0.000060994 0.000009000 -0.000036202 22 1 -0.000056314 -0.000035123 0.000041400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126129 RMS 0.000031211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099376 RMS 0.000020375 Search for a local minimum. Step number 9 out of a maximum of 118 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 3 2 4 6 5 7 8 9 DE= -2.27D-06 DEPred=-2.49D-06 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 2.7198D-01 4.8520D-02 Trust test= 9.14D-01 RLast= 1.62D-02 DXMaxT set to 1.62D-01 ITU= 1 1 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00233 0.00316 0.00365 0.00374 Eigenvalues --- 0.01494 0.02759 0.03297 0.04386 0.04438 Eigenvalues --- 0.04790 0.05090 0.05530 0.05554 0.05626 Eigenvalues --- 0.05635 0.05658 0.05821 0.06063 0.07908 Eigenvalues --- 0.07997 0.09198 0.12864 0.15722 0.15859 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16037 0.16098 0.16864 0.17843 0.18026 Eigenvalues --- 0.19669 0.20310 0.25581 0.26517 0.27719 Eigenvalues --- 0.28436 0.29659 0.30868 0.33535 0.33846 Eigenvalues --- 0.33935 0.34097 0.34119 0.34129 0.34181 Eigenvalues --- 0.34265 0.34334 0.34381 0.34406 0.34440 Eigenvalues --- 0.35666 0.40454 0.46417 0.48089 0.58402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-8.12310743D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87093 0.09219 0.03688 Iteration 1 RMS(Cart)= 0.00063064 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 -0.00003 -0.00001 -0.00007 -0.00008 2.05922 R2 2.05623 -0.00003 -0.00001 -0.00007 -0.00008 2.05615 R3 2.05540 -0.00002 -0.00002 -0.00003 -0.00005 2.05536 R4 2.93599 0.00004 0.00002 0.00008 0.00010 2.93610 R5 2.91037 0.00003 0.00005 0.00007 0.00012 2.91048 R6 2.89601 0.00001 0.00006 -0.00004 0.00002 2.89603 R7 2.59310 -0.00010 0.00005 -0.00028 -0.00023 2.59287 R8 2.06567 -0.00002 0.00000 -0.00006 -0.00006 2.06561 R9 2.06515 -0.00004 -0.00002 -0.00008 -0.00010 2.06505 R10 2.88898 -0.00001 0.00002 0.00000 0.00002 2.88900 R11 2.06533 -0.00004 -0.00004 -0.00006 -0.00010 2.06523 R12 2.87108 0.00002 0.00002 0.00000 0.00002 2.87110 R13 2.69016 -0.00005 0.00004 -0.00016 -0.00012 2.69004 R14 2.05853 -0.00002 -0.00003 -0.00004 -0.00006 2.05847 R15 2.05621 -0.00001 -0.00001 -0.00002 -0.00003 2.05617 R16 2.06093 -0.00003 -0.00001 -0.00007 -0.00008 2.06085 R17 2.05653 -0.00002 -0.00003 -0.00003 -0.00006 2.05647 R18 2.06106 -0.00001 0.00000 -0.00004 -0.00004 2.06102 R19 2.05732 -0.00002 -0.00002 -0.00005 -0.00006 2.05726 R20 2.68244 -0.00001 -0.00004 -0.00007 -0.00011 2.68233 R21 1.83108 -0.00007 -0.00008 -0.00002 -0.00011 1.83097 A1 1.90650 0.00001 -0.00007 0.00017 0.00010 1.90660 A2 1.90699 0.00000 -0.00002 0.00003 0.00001 1.90700 A3 1.88297 -0.00001 0.00008 -0.00017 -0.00009 1.88288 A4 1.90963 0.00000 -0.00003 0.00004 0.00001 1.90964 A5 1.93082 -0.00001 0.00000 -0.00004 -0.00004 1.93079 A6 1.92653 0.00001 0.00005 -0.00003 0.00002 1.92655 A7 1.89190 0.00000 0.00003 -0.00005 -0.00002 1.89188 A8 1.90899 -0.00002 0.00002 -0.00011 -0.00010 1.90890 A9 1.78845 0.00001 -0.00001 -0.00007 -0.00008 1.78837 A10 1.97296 0.00002 0.00005 0.00011 0.00016 1.97312 A11 1.96862 -0.00002 -0.00005 0.00001 -0.00005 1.96857 A12 1.92295 0.00000 -0.00004 0.00009 0.00005 1.92300 A13 1.87318 0.00001 0.00002 0.00008 0.00010 1.87329 A14 1.88976 0.00000 -0.00001 -0.00008 -0.00010 1.88966 A15 2.06608 -0.00001 0.00007 0.00006 0.00013 2.06621 A16 1.87002 0.00000 -0.00006 0.00009 0.00004 1.87006 A17 1.87164 0.00001 0.00009 -0.00007 0.00002 1.87166 A18 1.88465 -0.00001 -0.00012 -0.00007 -0.00019 1.88446 A19 1.93493 -0.00001 -0.00004 -0.00014 -0.00018 1.93475 A20 1.93313 0.00003 0.00009 -0.00004 0.00006 1.93319 A21 1.97445 -0.00003 -0.00006 0.00020 0.00015 1.97460 A22 1.91183 -0.00002 -0.00006 -0.00009 -0.00015 1.91168 A23 1.88194 0.00001 -0.00001 0.00003 0.00002 1.88195 A24 1.82348 0.00002 0.00007 0.00004 0.00011 1.82359 A25 1.92278 0.00000 0.00000 0.00002 0.00002 1.92280 A26 1.92539 0.00001 0.00005 0.00001 0.00006 1.92545 A27 1.92999 -0.00001 -0.00002 -0.00006 -0.00008 1.92991 A28 1.89876 -0.00001 -0.00001 -0.00003 -0.00003 1.89872 A29 1.89175 0.00000 -0.00002 0.00004 0.00002 1.89177 A30 1.89439 0.00000 0.00000 0.00002 0.00001 1.89440 A31 1.92256 0.00000 0.00002 -0.00003 -0.00002 1.92255 A32 1.92648 0.00000 0.00005 -0.00005 0.00000 1.92648 A33 1.92059 0.00000 0.00000 0.00001 0.00001 1.92060 A34 1.89982 0.00000 -0.00001 0.00005 0.00004 1.89986 A35 1.89210 0.00000 -0.00004 0.00000 -0.00004 1.89206 A36 1.90171 0.00000 -0.00003 0.00002 0.00000 1.90171 A37 1.90855 -0.00006 0.00003 -0.00004 -0.00001 1.90854 A38 1.77956 -0.00005 0.00001 -0.00019 -0.00019 1.77938 D1 -1.09926 -0.00001 0.00008 -0.00023 -0.00015 -1.09941 D2 1.05900 0.00001 0.00017 -0.00020 -0.00003 1.05897 D3 3.09908 0.00000 0.00013 -0.00018 -0.00005 3.09903 D4 0.98520 -0.00001 0.00003 -0.00015 -0.00011 0.98508 D5 -3.13973 0.00001 0.00013 -0.00012 0.00001 -3.13972 D6 -1.09965 0.00001 0.00009 -0.00010 -0.00001 -1.09966 D7 3.10137 -0.00001 0.00003 -0.00014 -0.00011 3.10126 D8 -1.02356 0.00001 0.00012 -0.00011 0.00001 -1.02355 D9 1.01653 0.00001 0.00008 -0.00009 -0.00002 1.01651 D10 1.00056 0.00000 0.00025 -0.00010 0.00015 1.00072 D11 -1.01275 -0.00001 0.00031 -0.00020 0.00011 -1.01264 D12 3.11976 0.00001 0.00044 -0.00008 0.00036 3.12012 D13 -1.11878 0.00001 0.00018 0.00001 0.00019 -1.11860 D14 -3.13209 0.00000 0.00024 -0.00010 0.00014 -3.13195 D15 1.00041 0.00002 0.00036 0.00003 0.00039 1.00080 D16 2.96832 0.00000 0.00023 -0.00020 0.00002 2.96835 D17 0.95501 -0.00001 0.00029 -0.00031 -0.00002 0.95499 D18 -1.19567 0.00001 0.00041 -0.00018 0.00023 -1.19544 D19 3.00072 -0.00001 -0.00015 -0.00083 -0.00098 2.99974 D20 -1.18400 0.00000 -0.00012 -0.00082 -0.00094 -1.18493 D21 0.91556 0.00000 -0.00011 -0.00082 -0.00093 0.91463 D22 -1.17279 0.00000 -0.00007 -0.00090 -0.00097 -1.17376 D23 0.92568 0.00000 -0.00003 -0.00089 -0.00093 0.92475 D24 3.02523 0.00000 -0.00003 -0.00089 -0.00092 3.02431 D25 1.04756 -0.00001 -0.00013 -0.00074 -0.00086 1.04670 D26 -3.13715 0.00000 -0.00009 -0.00073 -0.00082 -3.13797 D27 -1.03760 0.00000 -0.00009 -0.00073 -0.00081 -1.03841 D28 -0.88206 -0.00001 -0.00016 -0.00086 -0.00103 -0.88309 D29 -3.00822 -0.00001 -0.00013 -0.00063 -0.00076 -3.00898 D30 1.23446 -0.00003 -0.00024 -0.00079 -0.00103 1.23343 D31 1.23792 0.00000 -0.00001 -0.00077 -0.00078 1.23714 D32 -0.88824 0.00001 0.00002 -0.00054 -0.00052 -0.88875 D33 -2.92875 -0.00002 -0.00009 -0.00070 -0.00079 -2.92953 D34 -3.03528 0.00000 -0.00009 -0.00073 -0.00083 -3.03611 D35 1.12174 0.00001 -0.00006 -0.00050 -0.00056 1.12118 D36 -0.91877 -0.00002 -0.00017 -0.00066 -0.00083 -0.91960 D37 1.06142 0.00000 -0.00022 0.00048 0.00025 1.06168 D38 -3.12518 0.00000 -0.00020 0.00046 0.00027 -3.12491 D39 -1.02940 0.00000 -0.00018 0.00045 0.00027 -1.02913 D40 -1.07823 0.00001 -0.00020 0.00074 0.00054 -1.07769 D41 1.01835 0.00001 -0.00018 0.00073 0.00055 1.01890 D42 3.11414 0.00001 -0.00016 0.00071 0.00055 3.11469 D43 -3.09035 0.00000 -0.00020 0.00073 0.00053 -3.08983 D44 -0.99377 0.00000 -0.00017 0.00071 0.00054 -0.99323 D45 1.10201 0.00000 -0.00016 0.00070 0.00054 1.10256 D46 -1.38461 0.00004 0.00025 0.00023 0.00048 -1.38413 D47 0.76155 0.00001 0.00016 0.00020 0.00037 0.76192 D48 2.79451 0.00000 0.00013 0.00014 0.00026 2.79477 D49 1.66881 -0.00002 0.00009 -0.00006 0.00002 1.66883 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002314 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-1.108578D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476705 -0.839816 -0.703021 2 1 0 2.578876 -1.816329 -0.230355 3 1 0 2.294522 -0.973929 -1.767311 4 1 0 3.395389 -0.274955 -0.561846 5 6 0 1.282421 -0.107307 -0.031344 6 6 0 -0.000216 -0.913745 -0.308101 7 1 0 0.159929 -1.923271 0.079232 8 1 0 -0.123921 -0.999807 -1.390439 9 6 0 -1.317986 -0.407182 0.278486 10 1 0 -1.214805 -0.201930 1.346941 11 6 0 -2.429157 -1.420233 0.060852 12 1 0 -2.183637 -2.359090 0.555656 13 1 0 -3.366888 -1.045379 0.465903 14 1 0 -2.565134 -1.617325 -1.003091 15 6 0 1.569800 0.068579 1.463674 16 1 0 0.812215 0.703436 1.918958 17 1 0 1.567938 -0.898885 1.967176 18 1 0 2.541732 0.538496 1.604017 19 8 0 1.290286 1.111518 -0.661451 20 8 0 -1.790239 0.779722 -0.349693 21 8 0 -1.081454 1.897384 0.163371 22 1 0 -0.381411 2.011271 -0.496744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089692 0.000000 3 H 1.088068 1.775593 0.000000 4 H 1.087648 1.775504 1.775843 0.000000 5 C 1.553716 2.154334 2.188370 2.184987 0.000000 6 C 2.509296 2.733572 2.720062 3.464473 1.540161 7 H 2.674555 2.441021 2.977827 3.687292 2.137742 8 H 2.694698 3.052477 2.447768 3.687481 2.149766 9 C 3.943375 4.174942 4.190071 4.789524 2.635913 10 H 4.270420 4.414313 4.754989 4.990259 2.853903 11 C 4.998786 5.032106 5.084733 5.968647 3.938031 12 H 5.060755 4.857358 5.231515 6.059534 4.174764 13 H 5.962903 6.035830 6.086370 6.883182 4.768994 14 H 5.110255 5.205532 4.961275 6.125723 4.245955 15 C 2.518377 2.727792 3.471499 2.748367 1.532514 16 H 3.467986 3.753645 4.312698 3.712738 2.163811 17 H 2.821222 2.587052 3.805252 3.181951 2.168455 18 H 2.688195 2.985213 3.703295 2.466048 2.162713 19 O 2.284081 3.227785 2.565249 2.522635 1.372090 20 O 4.577614 5.083590 4.665854 5.296044 3.213939 21 O 4.572023 5.229216 4.834169 5.028630 3.105577 22 H 4.042286 4.846110 4.205517 4.415346 2.733735 6 7 8 9 10 6 C 0.000000 7 H 1.093076 0.000000 8 H 1.092779 1.758775 0.000000 9 C 1.528793 2.126608 2.135956 0.000000 10 H 2.172803 2.541653 3.052849 1.092872 0.000000 11 C 2.508468 2.637566 2.756287 1.519321 2.147775 12 H 2.757249 2.430889 3.142828 2.153165 2.493613 13 H 3.457006 3.654948 3.736966 2.154163 2.473680 14 H 2.748971 2.948050 2.547723 2.159228 3.057676 15 C 2.563025 2.805688 3.486560 3.157582 2.800148 16 H 2.869689 3.272562 3.837903 2.909016 2.292532 17 H 2.763369 2.568305 3.761137 3.379645 2.934978 18 H 3.496669 3.749433 4.294048 4.189124 3.837432 19 O 2.427333 3.322087 2.643691 3.161173 3.469044 20 O 2.464496 3.360551 2.650753 1.423508 2.042873 21 O 3.048575 4.018149 3.424166 2.319531 2.413656 22 H 2.955777 4.013156 3.151442 2.706856 2.998662 11 12 13 14 15 11 C 0.000000 12 H 1.089295 0.000000 13 H 1.088081 1.770303 0.000000 14 H 1.090555 1.767893 1.768580 0.000000 15 C 4.491785 4.561400 5.158230 5.101459 0.000000 16 H 4.297560 4.495864 4.757586 5.032971 1.088238 17 H 4.458996 4.266017 5.160212 5.140129 1.090644 18 H 5.561269 5.641292 6.222198 6.125737 1.088654 19 O 4.556944 5.059112 5.254750 4.735776 2.383696 20 O 2.327351 3.290374 2.545980 2.602542 3.883798 21 O 3.582373 4.414325 3.738260 3.989376 3.473393 22 H 4.034773 4.843100 4.379825 4.265178 3.380017 16 17 18 19 20 16 H 0.000000 17 H 1.772251 0.000000 18 H 1.765679 1.773759 0.000000 19 O 2.655861 3.320917 2.650814 0.000000 20 O 3.453312 4.411684 4.758271 3.113987 0.000000 21 O 2.844922 4.253482 4.129106 2.631173 1.419429 22 H 2.995128 4.282507 3.889348 1.905585 1.877001 21 22 21 O 0.000000 22 H 0.968908 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482522 -0.855921 -0.642826 2 1 0 2.578346 -1.816462 -0.137249 3 1 0 2.316093 -1.024713 -1.704759 4 1 0 3.398674 -0.285758 -0.506601 5 6 0 1.278028 -0.103318 -0.012892 6 6 0 0.000108 -0.919735 -0.282110 7 1 0 0.155177 -1.915978 0.140110 8 1 0 -0.107613 -1.041023 -1.362782 9 6 0 -1.326464 -0.395858 0.268313 10 1 0 -1.239136 -0.155916 1.330938 11 6 0 -2.433676 -1.416669 0.067406 12 1 0 -2.194867 -2.338697 0.595988 13 1 0 -3.377498 -1.029904 0.446264 14 1 0 -2.553868 -1.648345 -0.991456 15 6 0 1.543281 0.121325 1.479682 16 1 0 0.778682 0.769786 1.902942 17 1 0 1.534624 -0.829287 2.014255 18 1 0 2.512747 0.596625 1.618941 19 8 0 1.294390 1.094419 -0.682064 20 8 0 -1.790176 0.769506 -0.404943 21 8 0 -1.089718 1.904018 0.081904 22 1 0 -0.380116 1.997192 -0.571216 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3204087 1.1713665 0.9632945 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 510.8163806728 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 = 510.8016557612 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.04D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-f03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000222 -0.000023 0.000099 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.014955590 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028815 -0.000026995 -0.000021705 2 1 -0.000000895 0.000002031 0.000004137 3 1 -0.000000728 0.000003110 0.000002631 4 1 -0.000003305 0.000002858 0.000001388 5 6 -0.000022729 0.000075267 -0.000009506 6 6 0.000000811 -0.000012437 -0.000008012 7 1 -0.000004355 0.000000372 0.000003266 8 1 0.000004449 0.000001781 -0.000002164 9 6 0.000002800 0.000027545 0.000002293 10 1 0.000005692 -0.000004938 0.000006890 11 6 -0.000001772 -0.000009548 -0.000008279 12 1 0.000001294 0.000001701 0.000001466 13 1 0.000000140 -0.000000194 0.000000957 14 1 -0.000000245 -0.000003395 -0.000001252 15 6 0.000004900 -0.000007224 0.000011909 16 1 -0.000013738 0.000002065 -0.000005549 17 1 0.000001255 -0.000000308 0.000002909 18 1 -0.000000283 0.000001160 0.000001824 19 8 -0.000009211 -0.000034827 0.000015310 20 8 -0.000017928 -0.000032893 -0.000006291 21 8 0.000031734 0.000017453 0.000000112 22 1 -0.000006701 -0.000002582 0.000007666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075267 RMS 0.000014849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045610 RMS 0.000009699 Search for a local minimum. Step number 10 out of a maximum of 118 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 3 2 4 6 5 7 8 9 10 DE= -9.92D-08 DEPred=-1.11D-07 R= 8.94D-01 Trust test= 8.94D-01 RLast= 4.08D-03 DXMaxT set to 1.62D-01 ITU= 0 1 1 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00221 0.00243 0.00316 0.00347 0.00380 Eigenvalues --- 0.01441 0.02781 0.03342 0.04243 0.04429 Eigenvalues --- 0.04797 0.05118 0.05530 0.05570 0.05623 Eigenvalues --- 0.05638 0.05666 0.05812 0.06296 0.07849 Eigenvalues --- 0.08000 0.09184 0.12815 0.15478 0.15826 Eigenvalues --- 0.15974 0.16000 0.16000 0.16000 0.16020 Eigenvalues --- 0.16069 0.16215 0.16807 0.17967 0.18246 Eigenvalues --- 0.19995 0.20996 0.25495 0.25648 0.27786 Eigenvalues --- 0.28483 0.29678 0.30094 0.33824 0.33900 Eigenvalues --- 0.33956 0.34088 0.34121 0.34131 0.34234 Eigenvalues --- 0.34295 0.34355 0.34402 0.34427 0.34748 Eigenvalues --- 0.37078 0.40785 0.44759 0.48542 0.55612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.92267641D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00670 -0.01379 0.00327 0.00382 Iteration 1 RMS(Cart)= 0.00059703 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00000 0.00000 -0.00002 -0.00002 2.05920 R2 2.05615 0.00000 0.00000 -0.00002 -0.00003 2.05612 R3 2.05536 0.00000 0.00000 -0.00001 -0.00001 2.05534 R4 2.93610 0.00003 0.00000 0.00019 0.00019 2.93628 R5 2.91048 -0.00001 0.00000 0.00004 0.00004 2.91052 R6 2.89603 0.00001 0.00000 0.00005 0.00005 2.89608 R7 2.59287 -0.00004 0.00000 -0.00017 -0.00017 2.59271 R8 2.06561 0.00000 0.00000 -0.00001 -0.00001 2.06560 R9 2.06505 0.00000 0.00000 -0.00002 -0.00002 2.06503 R10 2.88900 -0.00001 0.00000 0.00001 0.00001 2.88901 R11 2.06523 0.00001 -0.00001 0.00001 0.00000 2.06523 R12 2.87110 0.00001 0.00000 0.00004 0.00004 2.87114 R13 2.69004 -0.00002 0.00000 -0.00008 -0.00008 2.68996 R14 2.05847 0.00000 0.00000 -0.00001 -0.00002 2.05845 R15 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 R16 2.06085 0.00000 0.00000 -0.00001 -0.00002 2.06083 R17 2.05647 0.00001 0.00000 0.00001 0.00001 2.05648 R18 2.06102 0.00000 0.00000 0.00000 0.00000 2.06102 R19 2.05726 0.00000 0.00000 -0.00001 -0.00001 2.05725 R20 2.68233 0.00003 0.00000 0.00004 0.00004 2.68238 R21 1.83097 -0.00001 -0.00001 -0.00002 -0.00002 1.83095 A1 1.90660 0.00000 0.00000 0.00008 0.00008 1.90667 A2 1.90700 0.00000 0.00000 0.00002 0.00002 1.90702 A3 1.88288 0.00000 0.00000 -0.00006 -0.00006 1.88282 A4 1.90964 0.00000 0.00000 0.00002 0.00002 1.90966 A5 1.93079 0.00000 0.00000 -0.00002 -0.00002 1.93076 A6 1.92655 0.00000 0.00000 -0.00003 -0.00003 1.92652 A7 1.89188 0.00000 0.00000 -0.00002 -0.00001 1.89187 A8 1.90890 0.00001 0.00000 0.00002 0.00002 1.90891 A9 1.78837 0.00000 0.00000 0.00003 0.00003 1.78840 A10 1.97312 -0.00001 0.00001 -0.00006 -0.00005 1.97307 A11 1.96857 0.00000 0.00000 -0.00003 -0.00004 1.96854 A12 1.92300 0.00000 0.00000 0.00007 0.00006 1.92307 A13 1.87329 0.00002 0.00000 0.00008 0.00008 1.87337 A14 1.88966 0.00001 0.00000 -0.00001 -0.00001 1.88965 A15 2.06621 -0.00005 0.00001 -0.00013 -0.00012 2.06609 A16 1.87006 -0.00001 0.00000 0.00007 0.00007 1.87012 A17 1.87166 0.00001 0.00001 -0.00005 -0.00005 1.87161 A18 1.88446 0.00002 -0.00001 0.00006 0.00005 1.88451 A19 1.93475 0.00000 0.00000 -0.00013 -0.00014 1.93461 A20 1.93319 0.00001 0.00001 0.00000 0.00001 1.93319 A21 1.97460 -0.00001 -0.00001 0.00006 0.00006 1.97465 A22 1.91168 0.00000 0.00000 -0.00004 -0.00004 1.91164 A23 1.88195 0.00000 -0.00001 0.00006 0.00006 1.88201 A24 1.82359 0.00001 0.00001 0.00006 0.00007 1.82366 A25 1.92280 0.00000 0.00000 -0.00002 -0.00002 1.92278 A26 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A27 1.92991 0.00000 0.00000 0.00002 0.00001 1.92992 A28 1.89872 0.00000 0.00000 -0.00002 -0.00002 1.89870 A29 1.89177 0.00000 0.00000 0.00002 0.00002 1.89179 A30 1.89440 0.00000 0.00000 0.00001 0.00001 1.89441 A31 1.92255 -0.00002 0.00000 -0.00013 -0.00013 1.92242 A32 1.92648 0.00000 0.00000 0.00002 0.00002 1.92650 A33 1.92060 0.00000 0.00000 0.00005 0.00005 1.92066 A34 1.89986 0.00000 0.00000 0.00001 0.00001 1.89988 A35 1.89206 0.00001 0.00000 0.00004 0.00003 1.89209 A36 1.90171 0.00000 0.00000 0.00001 0.00001 1.90172 A37 1.90854 -0.00003 0.00001 -0.00002 -0.00002 1.90852 A38 1.77938 0.00000 0.00001 -0.00002 -0.00001 1.77937 D1 -1.09941 0.00000 0.00002 -0.00021 -0.00019 -1.09960 D2 1.05897 -0.00001 0.00003 -0.00028 -0.00025 1.05872 D3 3.09903 0.00000 0.00002 -0.00018 -0.00016 3.09887 D4 0.98508 0.00000 0.00001 -0.00016 -0.00015 0.98494 D5 -3.13972 -0.00001 0.00002 -0.00023 -0.00021 -3.13993 D6 -1.09966 0.00000 0.00002 -0.00013 -0.00011 -1.09978 D7 3.10126 0.00000 0.00001 -0.00017 -0.00016 3.10110 D8 -1.02355 -0.00001 0.00002 -0.00024 -0.00022 -1.02377 D9 1.01651 0.00000 0.00002 -0.00014 -0.00013 1.01639 D10 1.00072 0.00000 0.00001 -0.00068 -0.00067 1.00004 D11 -1.01264 0.00000 0.00001 -0.00080 -0.00079 -1.01343 D12 3.12012 0.00000 0.00003 -0.00078 -0.00075 3.11937 D13 -1.11860 0.00000 0.00000 -0.00066 -0.00065 -1.11925 D14 -3.13195 -0.00001 0.00001 -0.00077 -0.00077 -3.13272 D15 1.00080 -0.00001 0.00002 -0.00075 -0.00073 1.00007 D16 2.96835 0.00001 0.00001 -0.00067 -0.00066 2.96769 D17 0.95499 0.00000 0.00001 -0.00079 -0.00078 0.95422 D18 -1.19544 0.00000 0.00002 -0.00076 -0.00074 -1.19618 D19 2.99974 0.00000 -0.00002 0.00028 0.00026 3.00000 D20 -1.18493 0.00000 -0.00001 0.00023 0.00021 -1.18472 D21 0.91463 0.00000 -0.00002 0.00029 0.00027 0.91490 D22 -1.17376 0.00001 -0.00001 0.00023 0.00022 -1.17354 D23 0.92475 0.00000 -0.00001 0.00018 0.00017 0.92493 D24 3.02431 0.00000 -0.00001 0.00024 0.00023 3.02454 D25 1.04670 0.00000 -0.00001 0.00020 0.00018 1.04688 D26 -3.13797 -0.00001 -0.00001 0.00014 0.00013 -3.13784 D27 -1.03841 0.00000 -0.00001 0.00020 0.00019 -1.03822 D28 -0.88309 0.00000 -0.00004 -0.00039 -0.00043 -0.88351 D29 -3.00898 0.00000 -0.00004 -0.00025 -0.00029 -3.00927 D30 1.23343 -0.00001 -0.00005 -0.00037 -0.00042 1.23301 D31 1.23714 0.00000 -0.00002 -0.00042 -0.00044 1.23670 D32 -0.88875 0.00000 -0.00002 -0.00028 -0.00030 -0.88906 D33 -2.92953 -0.00001 -0.00004 -0.00039 -0.00043 -2.92996 D34 -3.03611 0.00001 -0.00003 -0.00033 -0.00036 -3.03647 D35 1.12118 0.00000 -0.00003 -0.00020 -0.00022 1.12096 D36 -0.91960 0.00000 -0.00004 -0.00031 -0.00035 -0.91995 D37 1.06168 0.00000 -0.00001 0.00022 0.00021 1.06188 D38 -3.12491 0.00000 -0.00001 0.00018 0.00017 -3.12474 D39 -1.02913 0.00000 -0.00001 0.00020 0.00019 -1.02894 D40 -1.07769 0.00000 -0.00001 0.00041 0.00040 -1.07729 D41 1.01890 0.00000 -0.00001 0.00037 0.00036 1.01927 D42 3.11469 0.00000 -0.00001 0.00039 0.00039 3.11507 D43 -3.08983 0.00000 -0.00001 0.00033 0.00032 -3.08950 D44 -0.99323 -0.00001 0.00000 0.00029 0.00028 -0.99295 D45 1.10256 0.00000 0.00000 0.00031 0.00030 1.10286 D46 -1.38413 0.00001 0.00002 0.00066 0.00068 -1.38345 D47 0.76192 0.00000 0.00001 0.00057 0.00058 0.76250 D48 2.79477 0.00001 0.00001 0.00059 0.00059 2.79536 D49 1.66883 0.00000 0.00005 0.00042 0.00048 1.66931 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002008 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-3.286772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476829 -0.840076 -0.702900 2 1 0 2.578959 -1.816326 -0.229704 3 1 0 2.294752 -0.974677 -1.767133 4 1 0 3.395453 -0.275093 -0.561881 5 6 0 1.282365 -0.107254 -0.031656 6 6 0 -0.000248 -0.913783 -0.308379 7 1 0 0.159986 -1.923390 0.078685 8 1 0 -0.124171 -0.999522 -1.390707 9 6 0 -1.317877 -0.407400 0.278692 10 1 0 -1.214390 -0.202872 1.347256 11 6 0 -2.429198 -1.420251 0.060737 12 1 0 -2.183763 -2.359298 0.555205 13 1 0 -3.366860 -1.045442 0.465989 14 1 0 -2.565257 -1.616947 -1.003260 15 6 0 1.569419 0.069087 1.463397 16 1 0 0.811546 0.703919 1.918248 17 1 0 1.567615 -0.898229 1.967182 18 1 0 2.541210 0.539244 1.603864 19 8 0 1.290313 1.111268 -0.662157 20 8 0 -1.790099 0.779923 -0.348631 21 8 0 -1.080476 1.897092 0.164412 22 1 0 -0.381142 2.011247 -0.496389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089683 0.000000 3 H 1.088054 1.775622 0.000000 4 H 1.087641 1.775501 1.775836 0.000000 5 C 1.553815 2.154369 2.188431 2.185051 0.000000 6 C 2.509381 2.733694 2.720055 3.464531 1.540183 7 H 2.674360 2.440901 2.977302 3.687201 2.137817 8 H 2.695126 3.053196 2.448163 3.687750 2.149769 9 C 3.943416 4.174790 4.190262 4.789525 2.635842 10 H 4.270160 4.413562 4.754911 4.990057 2.853827 11 C 4.998885 5.032184 5.084816 5.968719 3.938046 12 H 5.060828 4.857409 5.231399 6.059657 4.174944 13 H 5.962984 6.035811 6.086518 6.883228 4.768977 14 H 5.110418 5.205872 4.961422 6.125802 4.245867 15 C 2.518494 2.727736 3.471581 2.748565 1.532540 16 H 3.468070 3.753543 4.312728 3.712961 2.163747 17 H 2.821240 2.586896 3.805218 3.182051 2.168494 18 H 2.688463 2.985315 3.703555 2.466440 2.162770 19 O 2.284125 3.227760 2.565353 2.522631 1.372002 20 O 4.577836 5.083633 4.666560 5.296082 3.213657 21 O 4.571514 5.228409 4.834262 5.027905 3.104652 22 H 4.042362 4.845992 4.206060 4.415236 2.733364 6 7 8 9 10 6 C 0.000000 7 H 1.093068 0.000000 8 H 1.092768 1.758803 0.000000 9 C 1.528797 2.126572 2.135986 0.000000 10 H 2.172708 2.541331 3.052813 1.092872 0.000000 11 C 2.508496 2.637678 2.756239 1.519344 2.147766 12 H 2.757359 2.431100 3.142847 2.153166 2.493432 13 H 3.457029 3.655056 3.736905 2.154184 2.473799 14 H 2.748922 2.948129 2.547593 2.159251 3.057675 15 C 2.563021 2.806046 3.486557 3.157063 2.799472 16 H 2.869467 3.272809 3.837508 2.908198 2.291882 17 H 2.763443 2.568813 3.761359 3.379050 2.933834 18 H 3.496708 3.749795 4.294125 4.188647 3.836810 19 O 2.427250 3.321993 2.643291 3.161361 3.469617 20 O 2.464513 3.360555 2.650974 1.423468 2.042880 21 O 3.048187 4.017733 3.423929 2.319505 2.413898 22 H 2.955712 4.013091 3.151281 2.707042 2.999276 11 12 13 14 15 11 C 0.000000 12 H 1.089287 0.000000 13 H 1.088081 1.770281 0.000000 14 H 1.090546 1.767890 1.768581 0.000000 15 C 4.491606 4.561605 5.157892 5.101240 0.000000 16 H 4.297077 4.495894 4.756932 5.032339 1.088243 17 H 4.458874 4.266291 5.159874 5.140109 1.090643 18 H 5.561098 5.641507 6.221838 6.125541 1.088648 19 O 4.556965 5.059250 5.254843 4.735497 2.383699 20 O 2.327400 3.290379 2.545925 2.602766 3.882666 21 O 3.582536 4.414388 3.738584 3.989550 3.471442 22 H 4.034861 4.843239 4.379959 4.265099 3.378970 16 17 18 19 20 16 H 0.000000 17 H 1.772262 0.000000 18 H 1.765698 1.773757 0.000000 19 O 2.655869 3.320904 2.650813 0.000000 20 O 3.451532 4.410604 4.757142 3.114005 0.000000 21 O 2.842420 4.251610 4.127030 2.630851 1.419453 22 H 2.993674 4.281575 3.888187 1.905571 1.877007 21 22 21 O 0.000000 22 H 0.968895 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482588 -0.856835 -0.641745 2 1 0 2.578120 -1.816828 -0.135093 3 1 0 2.316485 -1.026680 -1.703547 4 1 0 3.398727 -0.286601 -0.505787 5 6 0 1.277877 -0.103424 -0.012949 6 6 0 -0.000067 -0.919911 -0.281968 7 1 0 0.154866 -1.916029 0.140575 8 1 0 -0.107776 -1.041460 -1.362601 9 6 0 -1.326562 -0.395715 0.268353 10 1 0 -1.239139 -0.155916 1.331002 11 6 0 -2.434008 -1.416302 0.067430 12 1 0 -2.195522 -2.338270 0.596246 13 1 0 -3.377799 -1.029240 0.446060 14 1 0 -2.554071 -1.648155 -0.991400 15 6 0 1.542492 0.122465 1.479577 16 1 0 0.777602 0.771225 1.901866 17 1 0 1.533641 -0.827690 2.014953 18 1 0 2.511847 0.597959 1.618907 19 8 0 1.294639 1.093623 -0.683163 20 8 0 -1.789948 0.769782 -0.404812 21 8 0 -1.088610 1.903979 0.081572 22 1 0 -0.379545 1.996942 -0.572142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3205520 1.1715222 0.9634023 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 510.8321386340 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 = 510.8174124495 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.04D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-f03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000236 0.000060 0.000090 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.014955638 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000007 -0.000002562 0.000001812 2 1 0.000000139 -0.000002854 0.000002471 3 1 -0.000002679 0.000000069 -0.000004379 4 1 -0.000000042 0.000005232 0.000002178 5 6 -0.000001613 0.000017750 0.000009605 6 6 -0.000003049 -0.000000005 -0.000001270 7 1 -0.000001809 -0.000003325 0.000003170 8 1 0.000007270 -0.000002381 -0.000008552 9 6 0.000016221 -0.000000880 0.000014635 10 1 -0.000002986 -0.000001275 0.000009141 11 6 0.000002951 0.000011698 -0.000009450 12 1 0.000005409 -0.000001821 0.000002474 13 1 -0.000000843 0.000000831 0.000001298 14 1 -0.000001981 -0.000004137 -0.000005650 15 6 0.000000146 -0.000008278 0.000002923 16 1 -0.000009435 0.000006818 -0.000007161 17 1 0.000001370 -0.000002710 0.000002460 18 1 0.000004642 0.000001046 -0.000002189 19 8 -0.000001172 -0.000001716 -0.000004118 20 8 -0.000025187 -0.000018118 -0.000017789 21 8 0.000013376 0.000006606 0.000006215 22 1 -0.000000736 0.000000011 0.000002177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025187 RMS 0.000007214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025314 RMS 0.000004748 Search for a local minimum. Step number 11 out of a maximum of 118 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 3 2 4 6 5 7 8 9 10 11 DE= -4.84D-08 DEPred=-3.29D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.01D-03 DXMaxT set to 1.62D-01 ITU= 0 0 1 1 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00188 0.00239 0.00262 0.00373 0.00386 Eigenvalues --- 0.01407 0.02771 0.03309 0.04365 0.04445 Eigenvalues --- 0.04798 0.05239 0.05530 0.05563 0.05622 Eigenvalues --- 0.05641 0.05656 0.05833 0.06322 0.07739 Eigenvalues --- 0.08141 0.09235 0.12378 0.14983 0.15870 Eigenvalues --- 0.15966 0.16000 0.16000 0.16007 0.16045 Eigenvalues --- 0.16079 0.16408 0.16847 0.18154 0.18279 Eigenvalues --- 0.19425 0.20712 0.24986 0.27193 0.27865 Eigenvalues --- 0.28629 0.29353 0.31099 0.33830 0.33920 Eigenvalues --- 0.34054 0.34110 0.34124 0.34161 0.34268 Eigenvalues --- 0.34329 0.34341 0.34406 0.34430 0.36068 Eigenvalues --- 0.38318 0.40377 0.45895 0.47966 0.52980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.39803347D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19478 -0.07367 -0.09331 -0.02041 -0.00739 Iteration 1 RMS(Cart)= 0.00056178 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00000 -0.00001 0.00001 0.00000 2.05920 R2 2.05612 0.00001 -0.00001 0.00001 0.00000 2.05612 R3 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R4 2.93628 0.00000 0.00004 0.00004 0.00008 2.93636 R5 2.91052 0.00000 0.00001 0.00001 0.00002 2.91054 R6 2.89608 -0.00001 0.00000 0.00000 -0.00001 2.89608 R7 2.59271 0.00000 -0.00007 -0.00002 -0.00010 2.59261 R8 2.06560 0.00000 -0.00001 0.00001 0.00000 2.06560 R9 2.06503 0.00001 -0.00001 0.00002 0.00001 2.06504 R10 2.88901 0.00000 0.00000 0.00000 0.00000 2.88901 R11 2.06523 0.00001 0.00000 0.00002 0.00002 2.06525 R12 2.87114 -0.00001 0.00001 -0.00002 -0.00001 2.87113 R13 2.68996 0.00000 -0.00004 0.00000 -0.00004 2.68993 R14 2.05845 0.00000 -0.00001 0.00001 0.00000 2.05845 R15 2.05617 0.00000 0.00000 0.00001 0.00000 2.05618 R16 2.06083 0.00001 -0.00001 0.00001 0.00000 2.06084 R17 2.05648 0.00001 0.00000 0.00002 0.00002 2.05650 R18 2.06102 0.00000 -0.00001 0.00001 0.00001 2.06102 R19 2.05725 0.00000 -0.00001 0.00001 0.00000 2.05725 R20 2.68238 0.00002 0.00000 0.00006 0.00007 2.68244 R21 1.83095 0.00000 0.00000 -0.00001 -0.00001 1.83093 A1 1.90667 0.00000 0.00004 0.00001 0.00005 1.90673 A2 1.90702 0.00000 0.00001 0.00003 0.00004 1.90705 A3 1.88282 0.00000 -0.00004 0.00001 -0.00003 1.88279 A4 1.90966 0.00000 0.00001 0.00001 0.00003 1.90969 A5 1.93076 0.00000 -0.00001 -0.00003 -0.00004 1.93072 A6 1.92652 0.00000 -0.00001 -0.00003 -0.00004 1.92648 A7 1.89187 -0.00001 -0.00001 -0.00005 -0.00006 1.89181 A8 1.90891 0.00000 -0.00001 0.00003 0.00001 1.90893 A9 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A10 1.97307 0.00000 0.00000 0.00001 0.00001 1.97307 A11 1.96854 0.00000 0.00000 -0.00002 -0.00002 1.96852 A12 1.92307 0.00000 0.00003 0.00003 0.00006 1.92312 A13 1.87337 0.00001 0.00002 0.00004 0.00007 1.87343 A14 1.88965 -0.00001 -0.00001 -0.00005 -0.00006 1.88958 A15 2.06609 -0.00001 -0.00002 -0.00003 -0.00005 2.06604 A16 1.87012 0.00000 0.00003 0.00000 0.00003 1.87016 A17 1.87161 0.00000 -0.00002 -0.00004 -0.00006 1.87155 A18 1.88451 0.00001 0.00001 0.00007 0.00008 1.88459 A19 1.93461 0.00000 -0.00004 0.00002 -0.00002 1.93459 A20 1.93319 0.00000 -0.00001 -0.00001 -0.00003 1.93317 A21 1.97465 0.00000 0.00004 0.00001 0.00005 1.97470 A22 1.91164 0.00000 -0.00001 -0.00001 -0.00002 1.91162 A23 1.88201 0.00000 0.00001 0.00005 0.00007 1.88207 A24 1.82366 -0.00001 0.00001 -0.00006 -0.00005 1.82361 A25 1.92278 -0.00001 0.00000 -0.00006 -0.00006 1.92273 A26 1.92545 0.00000 0.00000 -0.00001 -0.00002 1.92544 A27 1.92992 0.00001 0.00000 0.00005 0.00004 1.92997 A28 1.89870 0.00000 -0.00001 0.00000 -0.00001 1.89869 A29 1.89179 0.00000 0.00001 0.00001 0.00002 1.89181 A30 1.89441 0.00000 0.00000 0.00001 0.00002 1.89443 A31 1.92242 -0.00001 -0.00003 -0.00012 -0.00015 1.92227 A32 1.92650 0.00000 -0.00001 0.00004 0.00003 1.92654 A33 1.92066 0.00000 0.00001 -0.00001 0.00000 1.92066 A34 1.89988 0.00001 0.00001 0.00005 0.00006 1.89994 A35 1.89209 0.00001 0.00001 0.00004 0.00005 1.89214 A36 1.90172 0.00000 0.00001 0.00001 0.00001 1.90173 A37 1.90852 -0.00003 -0.00001 -0.00007 -0.00008 1.90844 A38 1.77937 0.00000 -0.00002 0.00003 0.00000 1.77937 D1 -1.09960 0.00000 -0.00007 -0.00011 -0.00018 -1.09978 D2 1.05872 0.00000 -0.00008 -0.00012 -0.00020 1.05852 D3 3.09887 0.00000 -0.00006 -0.00007 -0.00013 3.09874 D4 0.98494 0.00000 -0.00005 -0.00011 -0.00015 0.98478 D5 -3.13993 0.00000 -0.00006 -0.00012 -0.00018 -3.14011 D6 -1.09978 0.00000 -0.00004 -0.00007 -0.00011 -1.09988 D7 3.10110 0.00000 -0.00005 -0.00013 -0.00018 3.10092 D8 -1.02377 0.00000 -0.00006 -0.00014 -0.00020 -1.02397 D9 1.01639 0.00000 -0.00004 -0.00009 -0.00013 1.01626 D10 1.00004 0.00000 -0.00017 -0.00017 -0.00034 0.99970 D11 -1.01343 0.00000 -0.00021 -0.00017 -0.00038 -1.01381 D12 3.11937 0.00000 -0.00020 -0.00021 -0.00040 3.11896 D13 -1.11925 0.00000 -0.00014 -0.00018 -0.00032 -1.11957 D14 -3.13272 0.00000 -0.00019 -0.00017 -0.00036 -3.13308 D15 1.00007 0.00000 -0.00017 -0.00021 -0.00038 0.99969 D16 2.96769 0.00000 -0.00018 -0.00021 -0.00039 2.96730 D17 0.95422 0.00000 -0.00022 -0.00021 -0.00043 0.95379 D18 -1.19618 0.00000 -0.00021 -0.00024 -0.00045 -1.19663 D19 3.00000 0.00000 -0.00003 -0.00026 -0.00029 2.99971 D20 -1.18472 0.00000 -0.00005 -0.00025 -0.00029 -1.18501 D21 0.91490 0.00000 -0.00004 -0.00022 -0.00026 0.91464 D22 -1.17354 0.00000 -0.00006 -0.00030 -0.00036 -1.17390 D23 0.92493 0.00000 -0.00007 -0.00029 -0.00036 0.92457 D24 3.02454 0.00000 -0.00006 -0.00026 -0.00032 3.02422 D25 1.04688 0.00000 -0.00004 -0.00029 -0.00033 1.04655 D26 -3.13784 0.00000 -0.00005 -0.00028 -0.00033 -3.13817 D27 -1.03822 0.00000 -0.00004 -0.00025 -0.00030 -1.03852 D28 -0.88351 0.00000 -0.00018 -0.00049 -0.00067 -0.88418 D29 -3.00927 -0.00001 -0.00013 -0.00048 -0.00061 -3.00987 D30 1.23301 0.00000 -0.00016 -0.00039 -0.00056 1.23245 D31 1.23670 0.00000 -0.00018 -0.00048 -0.00066 1.23604 D32 -0.88906 0.00000 -0.00013 -0.00047 -0.00060 -0.88966 D33 -2.92996 0.00000 -0.00017 -0.00039 -0.00055 -2.93051 D34 -3.03647 0.00000 -0.00016 -0.00046 -0.00061 -3.03709 D35 1.12096 0.00000 -0.00010 -0.00045 -0.00055 1.12040 D36 -0.91995 0.00000 -0.00014 -0.00036 -0.00050 -0.92045 D37 1.06188 0.00000 0.00012 -0.00002 0.00010 1.06198 D38 -3.12474 0.00000 0.00011 -0.00007 0.00004 -3.12470 D39 -1.02894 0.00000 0.00011 -0.00003 0.00008 -1.02885 D40 -1.07729 0.00000 0.00019 -0.00003 0.00015 -1.07714 D41 1.01927 0.00000 0.00018 -0.00008 0.00010 1.01937 D42 3.11507 0.00000 0.00018 -0.00004 0.00014 3.11521 D43 -3.08950 0.00000 0.00017 -0.00006 0.00011 -3.08939 D44 -0.99295 0.00000 0.00016 -0.00010 0.00006 -0.99289 D45 1.10286 0.00000 0.00016 -0.00006 0.00010 1.10296 D46 -1.38345 0.00000 0.00014 0.00020 0.00033 -1.38312 D47 0.76250 0.00000 0.00012 0.00027 0.00039 0.76289 D48 2.79536 0.00000 0.00012 0.00025 0.00037 2.79573 D49 1.66931 0.00000 0.00009 0.00052 0.00061 1.66992 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002123 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-1.252287D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476830 -0.840287 -0.702831 2 1 0 2.579040 -1.816290 -0.229148 3 1 0 2.294680 -0.975379 -1.766990 4 1 0 3.395391 -0.275128 -0.562112 5 6 0 1.282310 -0.107219 -0.031858 6 6 0 -0.000247 -0.913921 -0.308388 7 1 0 0.160087 -1.923507 0.078689 8 1 0 -0.124251 -0.999662 -1.390711 9 6 0 -1.317817 -0.407649 0.278908 10 1 0 -1.214322 -0.203744 1.347600 11 6 0 -2.429248 -1.420250 0.060393 12 1 0 -2.183934 -2.359525 0.554486 13 1 0 -3.366882 -1.045504 0.465773 14 1 0 -2.565272 -1.616474 -1.003698 15 6 0 1.569285 0.069622 1.463147 16 1 0 0.811474 0.704873 1.917541 17 1 0 1.567166 -0.897483 1.967343 18 1 0 2.541186 0.539587 1.603513 19 8 0 1.290230 1.111016 -0.662805 20 8 0 -1.789938 0.780008 -0.347809 21 8 0 -1.079817 1.896769 0.165535 22 1 0 -0.380986 2.011368 -0.495711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089681 0.000000 3 H 1.088054 1.775655 0.000000 4 H 1.087640 1.775522 1.775851 0.000000 5 C 1.553857 2.154381 2.188441 2.185057 0.000000 6 C 2.509367 2.733729 2.719924 3.464505 1.540192 7 H 2.674218 2.440818 2.976905 3.687137 2.137875 8 H 2.695219 3.053505 2.448143 3.687738 2.149733 9 C 3.943392 4.174672 4.190244 4.789489 2.635810 10 H 4.270136 4.413166 4.754911 4.990145 2.854014 11 C 4.998847 5.032259 5.084558 5.968688 3.938048 12 H 5.060796 4.857480 5.230974 6.059734 4.175108 13 H 5.962946 6.035811 6.086331 6.883194 4.768962 14 H 5.110361 5.206131 4.961124 6.125660 4.245729 15 C 2.518538 2.727661 3.471600 2.748671 1.532537 16 H 3.468038 3.753509 4.312646 3.712911 2.163640 17 H 2.821452 2.587019 3.805336 3.182433 2.168517 18 H 2.688386 2.985002 3.703536 2.466447 2.162768 19 O 2.284121 3.227725 2.565382 2.522546 1.371952 20 O 4.577850 5.083583 4.666857 5.295930 3.213363 21 O 4.571135 5.227793 4.834368 5.027335 3.103961 22 H 4.042517 4.846006 4.206660 4.415143 2.733152 6 7 8 9 10 6 C 0.000000 7 H 1.093069 0.000000 8 H 1.092772 1.758827 0.000000 9 C 1.528797 2.126526 2.136049 0.000000 10 H 2.172700 2.541007 3.052882 1.092882 0.000000 11 C 2.508468 2.637851 2.756012 1.519338 2.147751 12 H 2.757319 2.431240 3.142500 2.153119 2.493305 13 H 3.457003 3.655165 3.736748 2.154169 2.473801 14 H 2.748889 2.948460 2.547316 2.159278 3.057691 15 C 2.563031 2.806266 3.486537 3.156829 2.799384 16 H 2.869520 3.273234 3.837389 2.908041 2.292218 17 H 2.763332 2.568970 3.761364 3.378442 2.932921 18 H 3.496704 3.749874 4.294092 4.188525 3.836909 19 O 2.427203 3.321952 2.643023 3.161499 3.470318 20 O 2.464537 3.360578 2.651298 1.423447 2.042918 21 O 3.047959 4.017388 3.424080 2.319448 2.414026 22 H 2.955904 4.013220 3.151704 2.707273 2.999827 11 12 13 14 15 11 C 0.000000 12 H 1.089287 0.000000 13 H 1.088083 1.770279 0.000000 14 H 1.090549 1.767903 1.768596 0.000000 15 C 4.491738 4.562135 5.157907 5.101256 0.000000 16 H 4.297374 4.496768 4.757111 5.032366 1.088254 17 H 4.458819 4.266671 5.159597 5.140144 1.090647 18 H 5.561240 5.641992 6.221916 6.125526 1.088651 19 O 4.556845 5.059276 5.254804 4.735009 2.383704 20 O 2.327333 3.290294 2.545813 2.602779 3.881828 21 O 3.582545 4.414339 3.738686 3.989556 3.469871 22 H 4.034926 4.843371 4.380011 4.265020 3.378026 16 17 18 19 20 16 H 0.000000 17 H 1.772314 0.000000 18 H 1.765740 1.773770 0.000000 19 O 2.655625 3.320910 2.650966 0.000000 20 O 3.450333 4.409541 4.756479 3.113876 0.000000 21 O 2.840268 4.249808 4.125699 2.630719 1.419488 22 H 2.992102 4.280577 3.887411 1.905654 1.877037 21 22 21 O 0.000000 22 H 0.968889 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482528 -0.857692 -0.640842 2 1 0 2.577937 -1.817122 -0.133106 3 1 0 2.316498 -1.028657 -1.702476 4 1 0 3.398656 -0.287319 -0.505397 5 6 0 1.277757 -0.103513 -0.012979 6 6 0 -0.000190 -0.920176 -0.281499 7 1 0 0.154655 -1.916032 0.141695 8 1 0 -0.107825 -1.042379 -1.362070 9 6 0 -1.326652 -0.395586 0.268521 10 1 0 -1.239362 -0.155763 1.331185 11 6 0 -2.434292 -1.415931 0.067479 12 1 0 -2.196116 -2.337843 0.596531 13 1 0 -3.378070 -1.028580 0.445855 14 1 0 -2.554180 -1.647951 -0.991336 15 6 0 1.542086 0.123760 1.479384 16 1 0 0.777276 0.773273 1.900683 17 1 0 1.532714 -0.825842 2.015741 18 1 0 2.511588 0.599026 1.618482 19 8 0 1.294749 1.092819 -0.684362 20 8 0 -1.789699 0.769909 -0.404837 21 8 0 -1.087809 1.903921 0.081284 22 1 0 -0.379125 1.996825 -0.572843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3207064 1.1716459 0.9634962 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 510.8454133296 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 = 510.8306860962 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.04D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-f03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000264 0.000032 0.000073 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.014955668 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011513 0.000009752 0.000007806 2 1 0.000002126 -0.000002827 0.000000508 3 1 0.000000593 -0.000002285 -0.000003774 4 1 0.000002289 0.000002220 0.000000786 5 6 0.000011711 -0.000022250 0.000013748 6 6 -0.000005321 0.000010357 0.000002328 7 1 0.000001594 -0.000002837 0.000001688 8 1 0.000002338 -0.000002757 -0.000004564 9 6 0.000013212 -0.000016432 0.000001649 10 1 -0.000002022 0.000002717 0.000003165 11 6 0.000000442 0.000006239 -0.000000851 12 1 0.000002145 -0.000004990 0.000000263 13 1 -0.000000940 -0.000001381 0.000000224 14 1 -0.000000297 -0.000001899 -0.000002836 15 6 -0.000004699 -0.000000204 0.000000013 16 1 -0.000005258 0.000003018 -0.000003498 17 1 0.000001107 0.000000305 0.000001474 18 1 0.000002932 0.000001324 0.000000177 19 8 -0.000000197 0.000015693 -0.000010476 20 8 -0.000007712 0.000006535 -0.000007144 21 8 -0.000000959 0.000001439 0.000000787 22 1 -0.000001569 -0.000001736 -0.000001473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022250 RMS 0.000006154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018500 RMS 0.000003041 Search for a local minimum. Step number 12 out of a maximum of 118 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 3 2 4 6 5 7 8 9 10 11 12 DE= -2.97D-08 DEPred=-1.25D-08 R= 2.37D+00 Trust test= 2.37D+00 RLast= 2.58D-03 DXMaxT set to 1.62D-01 ITU= 0 0 0 1 1 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00168 0.00238 0.00261 0.00387 0.00404 Eigenvalues --- 0.01387 0.02620 0.03438 0.04395 0.04515 Eigenvalues --- 0.04803 0.05148 0.05531 0.05569 0.05623 Eigenvalues --- 0.05637 0.05677 0.05836 0.06305 0.07636 Eigenvalues --- 0.08085 0.09234 0.12322 0.14823 0.15903 Eigenvalues --- 0.15979 0.16000 0.16005 0.16029 0.16079 Eigenvalues --- 0.16221 0.16260 0.17001 0.18008 0.18430 Eigenvalues --- 0.19110 0.20796 0.25270 0.27308 0.27757 Eigenvalues --- 0.28523 0.29778 0.31494 0.33835 0.33925 Eigenvalues --- 0.34064 0.34118 0.34152 0.34188 0.34269 Eigenvalues --- 0.34314 0.34367 0.34405 0.34433 0.34982 Eigenvalues --- 0.38400 0.40850 0.47637 0.48633 0.53093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.78732678D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13500 -0.19569 -0.00139 0.05697 0.00511 Iteration 1 RMS(Cart)= 0.00018959 RMS(Int)= 0.00000002 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 2.05920 0.00000 0.00001 0.00000 0.00001 2.05921 R2 2.05612 0.00000 0.00001 0.00001 0.00001 2.05614 R3 2.05534 0.00000 0.00000 0.00000 0.00001 2.05535 R4 2.93636 -0.00001 0.00000 -0.00001 -0.00002 2.93635 R5 2.91054 0.00000 0.00000 0.00000 0.00000 2.91054 R6 2.89608 0.00000 0.00000 -0.00001 -0.00001 2.89606 R7 2.59261 0.00002 0.00001 0.00001 0.00003 2.59264 R8 2.06560 0.00000 0.00001 0.00000 0.00001 2.06561 R9 2.06504 0.00000 0.00001 0.00000 0.00001 2.06505 R10 2.88901 0.00000 0.00000 -0.00002 -0.00002 2.88899 R11 2.06525 0.00000 0.00001 0.00000 0.00001 2.06525 R12 2.87113 0.00000 -0.00001 0.00001 0.00000 2.87113 R13 2.68993 0.00001 0.00001 0.00002 0.00003 2.68995 R14 2.05845 0.00000 0.00000 0.00001 0.00001 2.05846 R15 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R16 2.06084 0.00000 0.00001 0.00000 0.00000 2.06084 R17 2.05650 0.00000 0.00001 0.00000 0.00001 2.05651 R18 2.06102 0.00000 0.00001 0.00000 0.00000 2.06103 R19 2.05725 0.00000 0.00001 0.00000 0.00001 2.05726 R20 2.68244 0.00000 0.00001 0.00001 0.00002 2.68247 R21 1.83093 0.00000 0.00001 -0.00001 0.00000 1.83093 A1 1.90673 0.00000 -0.00001 -0.00001 -0.00001 1.90671 A2 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A3 1.88279 0.00000 0.00001 0.00001 0.00001 1.88280 A4 1.90969 0.00000 0.00000 0.00000 0.00000 1.90968 A5 1.93072 0.00000 0.00000 0.00000 0.00000 1.93072 A6 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A7 1.89181 0.00000 -0.00001 0.00000 -0.00001 1.89180 A8 1.90893 0.00000 0.00001 0.00004 0.00005 1.90897 A9 1.78840 0.00000 0.00000 -0.00001 -0.00001 1.78839 A10 1.97307 0.00000 -0.00001 0.00001 0.00000 1.97308 A11 1.96852 0.00000 0.00000 -0.00003 -0.00003 1.96849 A12 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A13 1.87343 0.00000 0.00000 -0.00001 -0.00001 1.87343 A14 1.88958 0.00000 0.00000 0.00000 0.00000 1.88958 A15 2.06604 0.00000 -0.00001 0.00001 0.00000 2.06605 A16 1.87016 0.00000 0.00000 0.00000 -0.00001 1.87015 A17 1.87155 0.00000 0.00000 -0.00002 -0.00002 1.87153 A18 1.88459 0.00000 0.00002 0.00002 0.00004 1.88462 A19 1.93459 0.00000 0.00002 -0.00002 0.00000 1.93459 A20 1.93317 0.00000 -0.00001 0.00002 0.00001 1.93318 A21 1.97470 0.00000 -0.00001 0.00002 0.00002 1.97472 A22 1.91162 0.00000 0.00001 -0.00001 0.00000 1.91162 A23 1.88207 0.00000 0.00001 -0.00002 -0.00001 1.88206 A24 1.82361 0.00000 -0.00002 0.00000 -0.00002 1.82359 A25 1.92273 0.00000 -0.00001 0.00001 0.00000 1.92273 A26 1.92544 0.00000 0.00000 0.00001 0.00000 1.92544 A27 1.92997 0.00000 0.00001 -0.00001 0.00000 1.92997 A28 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A29 1.89181 0.00000 0.00000 -0.00001 -0.00001 1.89180 A30 1.89443 0.00000 0.00000 0.00000 0.00000 1.89443 A31 1.92227 -0.00001 -0.00001 -0.00005 -0.00006 1.92221 A32 1.92654 0.00000 0.00001 0.00001 0.00002 1.92655 A33 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A34 1.89994 0.00000 0.00000 0.00002 0.00003 1.89996 A35 1.89214 0.00000 0.00001 0.00002 0.00002 1.89217 A36 1.90173 0.00000 0.00000 0.00000 0.00000 1.90172 A37 1.90844 0.00000 -0.00001 0.00000 -0.00001 1.90843 A38 1.77937 0.00000 0.00000 -0.00003 -0.00003 1.77935 D1 -1.09978 0.00000 -0.00001 -0.00008 -0.00009 -1.09986 D2 1.05852 0.00000 -0.00002 -0.00004 -0.00006 1.05846 D3 3.09874 0.00000 -0.00001 -0.00004 -0.00005 3.09869 D4 0.98478 0.00000 -0.00001 -0.00008 -0.00010 0.98469 D5 -3.14011 0.00000 -0.00002 -0.00005 -0.00007 -3.14018 D6 -1.09988 0.00000 -0.00001 -0.00004 -0.00006 -1.09994 D7 3.10092 0.00000 -0.00002 -0.00008 -0.00010 3.10082 D8 -1.02397 0.00000 -0.00002 -0.00005 -0.00007 -1.02404 D9 1.01626 0.00000 -0.00002 -0.00004 -0.00006 1.01620 D10 0.99970 0.00000 0.00000 -0.00014 -0.00014 0.99956 D11 -1.01381 0.00000 0.00001 -0.00013 -0.00012 -1.01393 D12 3.11896 0.00000 -0.00001 -0.00016 -0.00017 3.11879 D13 -1.11957 0.00000 0.00000 -0.00019 -0.00019 -1.11976 D14 -3.13308 0.00000 0.00000 -0.00018 -0.00018 -3.13326 D15 0.99969 0.00000 -0.00001 -0.00021 -0.00023 0.99947 D16 2.96730 0.00000 0.00000 -0.00017 -0.00017 2.96713 D17 0.95379 0.00000 0.00001 -0.00016 -0.00015 0.95363 D18 -1.19663 0.00000 -0.00001 -0.00019 -0.00020 -1.19683 D19 2.99971 0.00000 0.00000 -0.00009 -0.00009 2.99961 D20 -1.18501 0.00000 0.00000 -0.00009 -0.00009 -1.18510 D21 0.91464 0.00000 0.00000 -0.00009 -0.00009 0.91455 D22 -1.17390 0.00000 0.00000 -0.00006 -0.00007 -1.17397 D23 0.92457 0.00000 0.00000 -0.00006 -0.00006 0.92450 D24 3.02422 0.00000 0.00000 -0.00006 -0.00006 3.02416 D25 1.04655 0.00000 -0.00001 -0.00010 -0.00010 1.04644 D26 -3.13817 0.00000 -0.00001 -0.00010 -0.00010 -3.13827 D27 -1.03852 0.00000 0.00000 -0.00009 -0.00010 -1.03862 D28 -0.88418 0.00000 0.00001 -0.00010 -0.00008 -0.88426 D29 -3.00987 0.00000 0.00000 -0.00009 -0.00009 -3.00997 D30 1.23245 0.00000 0.00003 -0.00012 -0.00009 1.23237 D31 1.23604 0.00000 0.00000 -0.00011 -0.00011 1.23592 D32 -0.88966 0.00000 -0.00001 -0.00011 -0.00012 -0.88978 D33 -2.93051 0.00000 0.00002 -0.00014 -0.00012 -2.93063 D34 -3.03709 0.00000 0.00000 -0.00012 -0.00011 -3.03720 D35 1.12040 0.00000 -0.00001 -0.00011 -0.00012 1.12028 D36 -0.92045 0.00000 0.00002 -0.00014 -0.00012 -0.92057 D37 1.06198 0.00000 -0.00002 -0.00015 -0.00018 1.06180 D38 -3.12470 0.00000 -0.00003 -0.00015 -0.00018 -3.12488 D39 -1.02885 0.00000 -0.00002 -0.00015 -0.00017 -1.02903 D40 -1.07714 0.00000 -0.00004 -0.00014 -0.00019 -1.07732 D41 1.01937 0.00000 -0.00005 -0.00013 -0.00018 1.01918 D42 3.11521 0.00000 -0.00004 -0.00014 -0.00018 3.11503 D43 -3.08939 0.00000 -0.00005 -0.00011 -0.00016 -3.08955 D44 -0.99289 0.00000 -0.00005 -0.00011 -0.00016 -0.99305 D45 1.10296 0.00000 -0.00005 -0.00011 -0.00016 1.10280 D46 -1.38312 0.00000 -0.00002 0.00013 0.00011 -1.38300 D47 0.76289 0.00000 0.00001 0.00011 0.00012 0.76300 D48 2.79573 0.00000 0.00001 0.00009 0.00010 2.79583 D49 1.66992 0.00000 0.00002 0.00013 0.00015 1.67006 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000667 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-2.484379D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5539 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5402 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5325 -DE/DX = 0.0 ! ! R7 R(5,19) 1.372 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5288 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5193 -DE/DX = 0.0 ! ! R13 R(9,20) 1.4234 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0881 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0905 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0906 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0887 -DE/DX = 0.0 ! ! R20 R(20,21) 1.4195 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9689 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2474 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.266 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.8759 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4169 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6224 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.379 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.3926 -DE/DX = 0.0 ! ! A8 A(1,5,15) 109.3734 -DE/DX = 0.0 ! ! A9 A(1,5,19) 102.4678 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.0488 -DE/DX = 0.0 ! ! A11 A(6,5,19) 112.7879 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.1869 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.3399 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.2652 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.3756 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1521 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.2321 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.979 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.8439 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7624 -DE/DX = 0.0 ! ! A21 A(6,9,20) 113.1421 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.5277 -DE/DX = 0.0 ! ! A23 A(10,9,20) 107.8349 -DE/DX = 0.0 ! ! A24 A(11,9,20) 104.4849 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.1641 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.3193 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5789 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.7871 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.3926 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.5427 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.1379 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.3825 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0454 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8585 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.4119 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.961 -DE/DX = 0.0 ! ! A37 A(9,20,21) 109.3456 -DE/DX = 0.0 ! ! A38 A(20,21,22) 101.9506 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -63.0126 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 60.6484 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 177.5449 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 56.4238 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -179.9151 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -63.0187 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.6697 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -58.6692 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 58.2272 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 57.2787 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -58.0869 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 178.7034 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -64.1466 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -179.5121 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 57.2781 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 170.0136 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 54.648 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -68.5617 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 171.8705 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -67.8963 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 52.4049 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -67.2594 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 52.9738 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 173.275 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 59.9628 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -179.804 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.5028 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -50.6598 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -172.4531 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 70.6144 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 70.8197 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -50.9736 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) -167.9061 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) -174.0123 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 64.1944 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -52.7381 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 60.847 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -179.0322 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -58.949 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -61.7154 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 58.4054 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 178.4886 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) -177.0092 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) -56.8883 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) 63.1949 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) -79.2468 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) 43.7102 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) 160.1835 -DE/DX = 0.0 ! ! D49 D(9,20,21,22) 95.6792 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476830 -0.840287 -0.702831 2 1 0 2.579040 -1.816290 -0.229148 3 1 0 2.294680 -0.975379 -1.766990 4 1 0 3.395391 -0.275128 -0.562112 5 6 0 1.282310 -0.107219 -0.031858 6 6 0 -0.000247 -0.913921 -0.308388 7 1 0 0.160087 -1.923507 0.078689 8 1 0 -0.124251 -0.999662 -1.390711 9 6 0 -1.317817 -0.407649 0.278908 10 1 0 -1.214322 -0.203744 1.347600 11 6 0 -2.429248 -1.420250 0.060393 12 1 0 -2.183934 -2.359525 0.554486 13 1 0 -3.366882 -1.045504 0.465773 14 1 0 -2.565272 -1.616474 -1.003698 15 6 0 1.569285 0.069622 1.463147 16 1 0 0.811474 0.704873 1.917541 17 1 0 1.567166 -0.897483 1.967343 18 1 0 2.541186 0.539587 1.603513 19 8 0 1.290230 1.111016 -0.662805 20 8 0 -1.789938 0.780008 -0.347809 21 8 0 -1.079817 1.896769 0.165535 22 1 0 -0.380986 2.011368 -0.495711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089681 0.000000 3 H 1.088054 1.775655 0.000000 4 H 1.087640 1.775522 1.775851 0.000000 5 C 1.553857 2.154381 2.188441 2.185057 0.000000 6 C 2.509367 2.733729 2.719924 3.464505 1.540192 7 H 2.674218 2.440818 2.976905 3.687137 2.137875 8 H 2.695219 3.053505 2.448143 3.687738 2.149733 9 C 3.943392 4.174672 4.190244 4.789489 2.635810 10 H 4.270136 4.413166 4.754911 4.990145 2.854014 11 C 4.998847 5.032259 5.084558 5.968688 3.938048 12 H 5.060796 4.857480 5.230974 6.059734 4.175108 13 H 5.962946 6.035811 6.086331 6.883194 4.768962 14 H 5.110361 5.206131 4.961124 6.125660 4.245729 15 C 2.518538 2.727661 3.471600 2.748671 1.532537 16 H 3.468038 3.753509 4.312646 3.712911 2.163640 17 H 2.821452 2.587019 3.805336 3.182433 2.168517 18 H 2.688386 2.985002 3.703536 2.466447 2.162768 19 O 2.284121 3.227725 2.565382 2.522546 1.371952 20 O 4.577850 5.083583 4.666857 5.295930 3.213363 21 O 4.571135 5.227793 4.834368 5.027335 3.103961 22 H 4.042517 4.846006 4.206660 4.415143 2.733152 6 7 8 9 10 6 C 0.000000 7 H 1.093069 0.000000 8 H 1.092772 1.758827 0.000000 9 C 1.528797 2.126526 2.136049 0.000000 10 H 2.172700 2.541007 3.052882 1.092882 0.000000 11 C 2.508468 2.637851 2.756012 1.519338 2.147751 12 H 2.757319 2.431240 3.142500 2.153119 2.493305 13 H 3.457003 3.655165 3.736748 2.154169 2.473801 14 H 2.748889 2.948460 2.547316 2.159278 3.057691 15 C 2.563031 2.806266 3.486537 3.156829 2.799384 16 H 2.869520 3.273234 3.837389 2.908041 2.292218 17 H 2.763332 2.568970 3.761364 3.378442 2.932921 18 H 3.496704 3.749874 4.294092 4.188525 3.836909 19 O 2.427203 3.321952 2.643023 3.161499 3.470318 20 O 2.464537 3.360578 2.651298 1.423447 2.042918 21 O 3.047959 4.017388 3.424080 2.319448 2.414026 22 H 2.955904 4.013220 3.151704 2.707273 2.999827 11 12 13 14 15 11 C 0.000000 12 H 1.089287 0.000000 13 H 1.088083 1.770279 0.000000 14 H 1.090549 1.767903 1.768596 0.000000 15 C 4.491738 4.562135 5.157907 5.101256 0.000000 16 H 4.297374 4.496768 4.757111 5.032366 1.088254 17 H 4.458819 4.266671 5.159597 5.140144 1.090647 18 H 5.561240 5.641992 6.221916 6.125526 1.088651 19 O 4.556845 5.059276 5.254804 4.735009 2.383704 20 O 2.327333 3.290294 2.545813 2.602779 3.881828 21 O 3.582545 4.414339 3.738686 3.989556 3.469871 22 H 4.034926 4.843371 4.380011 4.265020 3.378026 16 17 18 19 20 16 H 0.000000 17 H 1.772314 0.000000 18 H 1.765740 1.773770 0.000000 19 O 2.655625 3.320910 2.650966 0.000000 20 O 3.450333 4.409541 4.756479 3.113876 0.000000 21 O 2.840268 4.249808 4.125699 2.630719 1.419488 22 H 2.992102 4.280577 3.887411 1.905654 1.877037 21 22 21 O 0.000000 22 H 0.968889 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482528 -0.857692 -0.640842 2 1 0 2.577937 -1.817122 -0.133106 3 1 0 2.316498 -1.028657 -1.702476 4 1 0 3.398656 -0.287319 -0.505397 5 6 0 1.277757 -0.103513 -0.012979 6 6 0 -0.000190 -0.920176 -0.281499 7 1 0 0.154655 -1.916032 0.141695 8 1 0 -0.107825 -1.042379 -1.362070 9 6 0 -1.326652 -0.395586 0.268521 10 1 0 -1.239362 -0.155763 1.331185 11 6 0 -2.434292 -1.415931 0.067479 12 1 0 -2.196116 -2.337843 0.596531 13 1 0 -3.378070 -1.028580 0.445855 14 1 0 -2.554180 -1.647951 -0.991336 15 6 0 1.542086 0.123760 1.479384 16 1 0 0.777276 0.773273 1.900683 17 1 0 1.532714 -0.825842 2.015741 18 1 0 2.511588 0.599026 1.618482 19 8 0 1.294749 1.092819 -0.684362 20 8 0 -1.789699 0.769909 -0.404837 21 8 0 -1.087809 1.903921 0.081284 22 1 0 -0.379125 1.996825 -0.572843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3207064 1.1716459 0.9634962 ********************************************************************** 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 -- -19.30460 -19.30359 -19.29875 -10.36364 -10.34416 Alpha occ. eigenvalues -- -10.30322 -10.29293 -10.28563 -10.28222 -1.22979 Alpha occ. eigenvalues -- -1.14911 -1.01369 -0.90375 -0.86064 -0.80993 Alpha occ. eigenvalues -- -0.79814 -0.69993 -0.65321 -0.63414 -0.58764 Alpha occ. eigenvalues -- -0.57298 -0.57071 -0.54312 -0.53292 -0.51056 Alpha occ. eigenvalues -- -0.50331 -0.49483 -0.47929 -0.47009 -0.46800 Alpha occ. eigenvalues -- -0.46023 -0.45431 -0.43387 -0.39997 -0.37804 Alpha occ. eigenvalues -- -0.37020 -0.35280 Alpha virt. eigenvalues -- 0.02570 0.03378 0.03575 0.04324 0.05137 Alpha virt. eigenvalues -- 0.05302 0.05878 0.05994 0.06370 0.07488 Alpha virt. eigenvalues -- 0.07669 0.08010 0.09655 0.10407 0.10653 Alpha virt. eigenvalues -- 0.10854 0.11020 0.11761 0.11931 0.12357 Alpha virt. eigenvalues -- 0.12799 0.13310 0.13542 0.13927 0.14106 Alpha virt. eigenvalues -- 0.14440 0.14961 0.15377 0.15712 0.16249 Alpha virt. eigenvalues -- 0.16841 0.17634 0.17946 0.18276 0.18772 Alpha virt. eigenvalues -- 0.19610 0.20163 0.20857 0.21683 0.22048 Alpha virt. eigenvalues -- 0.22405 0.22587 0.23384 0.24111 0.24286 Alpha virt. eigenvalues -- 0.24446 0.25263 0.25557 0.25859 0.26555 Alpha virt. eigenvalues -- 0.27011 0.27304 0.27741 0.27851 0.28686 Alpha virt. eigenvalues -- 0.29172 0.29681 0.29839 0.30218 0.31011 Alpha virt. eigenvalues -- 0.31414 0.31883 0.32489 0.33271 0.33614 Alpha virt. eigenvalues -- 0.34137 0.34318 0.34667 0.35470 0.35583 Alpha virt. eigenvalues -- 0.35897 0.37029 0.37367 0.37602 0.38310 Alpha virt. eigenvalues -- 0.39081 0.39262 0.39566 0.39953 0.40357 Alpha virt. eigenvalues -- 0.40634 0.41265 0.41491 0.41683 0.42255 Alpha virt. eigenvalues -- 0.42510 0.43045 0.43359 0.43858 0.43981 Alpha virt. eigenvalues -- 0.44756 0.45169 0.45237 0.45859 0.46356 Alpha virt. eigenvalues -- 0.46554 0.47079 0.47441 0.47856 0.48100 Alpha virt. eigenvalues -- 0.48520 0.49313 0.49727 0.50219 0.50867 Alpha virt. eigenvalues -- 0.51440 0.52245 0.52430 0.52650 0.53269 Alpha virt. eigenvalues -- 0.53507 0.54499 0.54932 0.55723 0.56285 Alpha virt. eigenvalues -- 0.57140 0.57758 0.58024 0.58416 0.59124 Alpha virt. eigenvalues -- 0.59448 0.60121 0.60467 0.61058 0.61583 Alpha virt. eigenvalues -- 0.61931 0.62701 0.62938 0.63368 0.64057 Alpha virt. eigenvalues -- 0.64737 0.65706 0.66497 0.67473 0.67891 Alpha virt. eigenvalues -- 0.68394 0.69109 0.70188 0.71224 0.71782 Alpha virt. eigenvalues -- 0.72083 0.72656 0.73122 0.74129 0.74668 Alpha virt. eigenvalues -- 0.75195 0.75606 0.76530 0.76758 0.78654 Alpha virt. eigenvalues -- 0.78775 0.79379 0.80011 0.80492 0.80970 Alpha virt. eigenvalues -- 0.81828 0.82209 0.82870 0.83524 0.83767 Alpha virt. eigenvalues -- 0.84092 0.84959 0.85787 0.86080 0.87061 Alpha virt. eigenvalues -- 0.87294 0.87809 0.88484 0.89499 0.90068 Alpha virt. eigenvalues -- 0.90711 0.91115 0.91338 0.92209 0.92623 Alpha virt. eigenvalues -- 0.92947 0.93458 0.94893 0.95053 0.95778 Alpha virt. eigenvalues -- 0.96372 0.96705 0.97010 0.97826 0.98552 Alpha virt. eigenvalues -- 0.98660 1.00227 1.00528 1.01060 1.01473 Alpha virt. eigenvalues -- 1.02686 1.03015 1.03375 1.04286 1.04366 Alpha virt. eigenvalues -- 1.05141 1.06175 1.06381 1.07050 1.07847 Alpha virt. eigenvalues -- 1.08560 1.08893 1.09595 1.09973 1.10763 Alpha virt. eigenvalues -- 1.11356 1.11890 1.12640 1.13431 1.14202 Alpha virt. eigenvalues -- 1.14808 1.15737 1.16299 1.17069 1.17657 Alpha virt. eigenvalues -- 1.17711 1.18155 1.19013 1.19820 1.20325 Alpha virt. eigenvalues -- 1.20865 1.21626 1.22203 1.22992 1.23265 Alpha virt. eigenvalues -- 1.23738 1.24890 1.26564 1.27049 1.28152 Alpha virt. eigenvalues -- 1.28478 1.29423 1.30233 1.30448 1.32618 Alpha virt. eigenvalues -- 1.33268 1.33456 1.33848 1.34664 1.35264 Alpha virt. eigenvalues -- 1.35918 1.36315 1.37435 1.37684 1.39130 Alpha virt. eigenvalues -- 1.39434 1.39944 1.40266 1.40902 1.41737 Alpha virt. eigenvalues -- 1.42519 1.43185 1.43765 1.43981 1.46331 Alpha virt. eigenvalues -- 1.46676 1.47012 1.47727 1.47891 1.48682 Alpha virt. eigenvalues -- 1.49950 1.50086 1.51402 1.52124 1.53677 Alpha virt. eigenvalues -- 1.54658 1.55740 1.56228 1.56444 1.57119 Alpha virt. eigenvalues -- 1.57437 1.57833 1.57988 1.58661 1.59611 Alpha virt. eigenvalues -- 1.60235 1.60653 1.60954 1.61807 1.62038 Alpha virt. eigenvalues -- 1.62645 1.63690 1.63878 1.64719 1.64922 Alpha virt. eigenvalues -- 1.65766 1.66940 1.66995 1.67604 1.68084 Alpha virt. eigenvalues -- 1.69498 1.69616 1.71079 1.71244 1.72456 Alpha virt. eigenvalues -- 1.73523 1.74355 1.74986 1.76357 1.77265 Alpha virt. eigenvalues -- 1.77370 1.77941 1.78572 1.79232 1.79602 Alpha virt. eigenvalues -- 1.80449 1.80553 1.82072 1.82971 1.83503 Alpha virt. eigenvalues -- 1.85275 1.85506 1.85640 1.86709 1.87346 Alpha virt. eigenvalues -- 1.88620 1.88757 1.89989 1.91072 1.92487 Alpha virt. eigenvalues -- 1.93684 1.94296 1.95089 1.95781 1.97068 Alpha virt. eigenvalues -- 1.97889 1.98656 1.99361 2.01823 2.01987 Alpha virt. eigenvalues -- 2.02899 2.03826 2.04154 2.05696 2.05980 Alpha virt. eigenvalues -- 2.06892 2.08516 2.09445 2.10165 2.11411 Alpha virt. eigenvalues -- 2.11834 2.12618 2.13356 2.15296 2.15806 Alpha virt. eigenvalues -- 2.16322 2.17608 2.17705 2.18713 2.18812 Alpha virt. eigenvalues -- 2.20618 2.21769 2.22437 2.23790 2.24422 Alpha virt. eigenvalues -- 2.26487 2.27082 2.28513 2.30421 2.31235 Alpha virt. eigenvalues -- 2.32601 2.34143 2.35164 2.35810 2.37489 Alpha virt. eigenvalues -- 2.38915 2.40063 2.40317 2.41317 2.42403 Alpha virt. eigenvalues -- 2.44813 2.47136 2.48017 2.48783 2.50614 Alpha virt. eigenvalues -- 2.52936 2.54168 2.55126 2.56240 2.56663 Alpha virt. eigenvalues -- 2.58327 2.59315 2.62071 2.63258 2.65457 Alpha virt. eigenvalues -- 2.67470 2.67959 2.68308 2.71731 2.72076 Alpha virt. eigenvalues -- 2.74116 2.75255 2.76830 2.79483 2.81174 Alpha virt. eigenvalues -- 2.82548 2.84547 2.87724 2.89532 2.93748 Alpha virt. eigenvalues -- 2.94361 2.96092 2.97089 2.98598 2.99586 Alpha virt. eigenvalues -- 3.01385 3.03706 3.04876 3.08131 3.09837 Alpha virt. eigenvalues -- 3.10202 3.14927 3.16516 3.18486 3.21189 Alpha virt. eigenvalues -- 3.22920 3.23759 3.24199 3.26489 3.28316 Alpha virt. eigenvalues -- 3.29649 3.31561 3.32434 3.34367 3.35298 Alpha virt. eigenvalues -- 3.36384 3.38320 3.38623 3.40755 3.41522 Alpha virt. eigenvalues -- 3.43514 3.43915 3.46248 3.46425 3.48165 Alpha virt. eigenvalues -- 3.48524 3.49987 3.50605 3.51578 3.52718 Alpha virt. eigenvalues -- 3.54884 3.55274 3.55891 3.56478 3.57483 Alpha virt. eigenvalues -- 3.58766 3.59949 3.61299 3.61992 3.63010 Alpha virt. eigenvalues -- 3.63633 3.65371 3.66265 3.67995 3.68639 Alpha virt. eigenvalues -- 3.70019 3.71091 3.71565 3.72975 3.73312 Alpha virt. eigenvalues -- 3.73938 3.76045 3.76639 3.77619 3.78957 Alpha virt. eigenvalues -- 3.80931 3.81290 3.82453 3.82767 3.84001 Alpha virt. eigenvalues -- 3.86099 3.87067 3.87898 3.90498 3.90939 Alpha virt. eigenvalues -- 3.92153 3.93551 3.94556 3.95635 3.96714 Alpha virt. eigenvalues -- 3.97913 3.99267 4.00924 4.02203 4.02802 Alpha virt. eigenvalues -- 4.03387 4.04692 4.05442 4.05793 4.07185 Alpha virt. eigenvalues -- 4.09251 4.09870 4.10964 4.12353 4.14187 Alpha virt. eigenvalues -- 4.14291 4.16090 4.16743 4.17529 4.18949 Alpha virt. eigenvalues -- 4.20665 4.22141 4.22700 4.23448 4.26092 Alpha virt. eigenvalues -- 4.26923 4.28064 4.29127 4.29620 4.31864 Alpha virt. eigenvalues -- 4.33509 4.34859 4.36661 4.38414 4.39879 Alpha virt. eigenvalues -- 4.40779 4.42325 4.44284 4.45684 4.45817 Alpha virt. eigenvalues -- 4.47120 4.48102 4.50177 4.51316 4.53951 Alpha virt. eigenvalues -- 4.54594 4.56019 4.57803 4.58888 4.60572 Alpha virt. eigenvalues -- 4.61396 4.62630 4.62719 4.64204 4.66016 Alpha virt. eigenvalues -- 4.67788 4.68444 4.69529 4.69903 4.71515 Alpha virt. eigenvalues -- 4.72989 4.76191 4.77208 4.78608 4.79865 Alpha virt. eigenvalues -- 4.81843 4.82306 4.83979 4.85201 4.86888 Alpha virt. eigenvalues -- 4.90098 4.92187 4.93668 4.94125 4.95458 Alpha virt. eigenvalues -- 4.97011 4.98732 4.99886 5.01182 5.02741 Alpha virt. eigenvalues -- 5.03424 5.05090 5.06111 5.07657 5.08718 Alpha virt. eigenvalues -- 5.10872 5.12255 5.13757 5.14896 5.16389 Alpha virt. eigenvalues -- 5.16924 5.18323 5.19515 5.19881 5.20252 Alpha virt. eigenvalues -- 5.23194 5.25202 5.26004 5.26868 5.28478 Alpha virt. eigenvalues -- 5.29571 5.30552 5.30936 5.32334 5.33047 Alpha virt. eigenvalues -- 5.33986 5.36268 5.38014 5.39000 5.43834 Alpha virt. eigenvalues -- 5.44808 5.46799 5.49192 5.52287 5.53764 Alpha virt. eigenvalues -- 5.55600 5.56782 5.58029 5.61044 5.61362 Alpha virt. eigenvalues -- 5.64605 5.67696 5.68809 5.71450 5.77769 Alpha virt. eigenvalues -- 5.84354 5.85418 5.86976 5.87095 5.88052 Alpha virt. eigenvalues -- 5.89521 5.93194 5.95445 5.96483 5.97679 Alpha virt. eigenvalues -- 5.98899 6.02615 6.07599 6.09326 6.11834 Alpha virt. eigenvalues -- 6.12531 6.19704 6.33297 6.36547 6.38354 Alpha virt. eigenvalues -- 6.44053 6.47961 6.51939 6.53761 6.53996 Alpha virt. eigenvalues -- 6.58345 6.59617 6.60110 6.61319 6.62785 Alpha virt. eigenvalues -- 6.67842 6.69778 6.71965 6.74932 6.76206 Alpha virt. eigenvalues -- 6.78614 6.81263 6.82277 6.83270 6.87779 Alpha virt. eigenvalues -- 6.96792 7.00627 7.06337 7.06616 7.08967 Alpha virt. eigenvalues -- 7.09209 7.12987 7.15297 7.18432 7.23866 Alpha virt. eigenvalues -- 7.27974 7.33257 7.39143 7.45252 7.53189 Alpha virt. eigenvalues -- 7.57840 7.62314 7.72053 7.79127 7.89980 Alpha virt. eigenvalues -- 8.25358 8.42021 15.24428 15.55153 15.99003 Alpha virt. eigenvalues -- 17.43256 17.73719 17.80735 17.94843 18.27025 Alpha virt. eigenvalues -- 19.47053 Beta occ. eigenvalues -- -19.30458 -19.29772 -19.28424 -10.36401 -10.34414 Beta occ. eigenvalues -- -10.30124 -10.29274 -10.28512 -10.28221 -1.22833 Beta occ. eigenvalues -- -1.09882 -1.01219 -0.89231 -0.85659 -0.80507 Beta occ. eigenvalues -- -0.79705 -0.69825 -0.64498 -0.62998 -0.57593 Beta occ. eigenvalues -- -0.56681 -0.56038 -0.53417 -0.52262 -0.50748 Beta occ. eigenvalues -- -0.49508 -0.49086 -0.47631 -0.46103 -0.45813 Beta occ. eigenvalues -- -0.45569 -0.43713 -0.43112 -0.37490 -0.35760 Beta occ. eigenvalues -- -0.35057 Beta virt. eigenvalues -- -0.07585 0.02623 0.03419 0.03607 0.04342 Beta virt. eigenvalues -- 0.05171 0.05322 0.05904 0.06015 0.06386 Beta virt. eigenvalues -- 0.07502 0.07703 0.08036 0.09685 0.10457 Beta virt. eigenvalues -- 0.10705 0.10983 0.11021 0.11784 0.11965 Beta virt. eigenvalues -- 0.12449 0.12842 0.13366 0.13601 0.13956 Beta virt. eigenvalues -- 0.14152 0.14475 0.14982 0.15404 0.15763 Beta virt. eigenvalues -- 0.16319 0.16906 0.17682 0.17973 0.18356 Beta virt. eigenvalues -- 0.18814 0.19678 0.20204 0.20893 0.21718 Beta virt. eigenvalues -- 0.22122 0.22453 0.22708 0.23465 0.24160 Beta virt. eigenvalues -- 0.24339 0.24527 0.25315 0.25738 0.26012 Beta virt. eigenvalues -- 0.26659 0.27087 0.27378 0.27778 0.27988 Beta virt. eigenvalues -- 0.28824 0.29194 0.29706 0.29952 0.30275 Beta virt. eigenvalues -- 0.31252 0.31524 0.31908 0.32619 0.33300 Beta virt. eigenvalues -- 0.33653 0.34203 0.34446 0.34782 0.35561 Beta virt. eigenvalues -- 0.35658 0.35948 0.37082 0.37414 0.37645 Beta virt. eigenvalues -- 0.38479 0.39091 0.39328 0.39601 0.40049 Beta virt. eigenvalues -- 0.40480 0.40669 0.41395 0.41693 0.41792 Beta virt. eigenvalues -- 0.42395 0.42578 0.43197 0.43383 0.43922 Beta virt. eigenvalues -- 0.44056 0.44846 0.45230 0.45281 0.45921 Beta virt. eigenvalues -- 0.46397 0.46634 0.47121 0.47514 0.47917 Beta virt. eigenvalues -- 0.48163 0.48571 0.49521 0.49802 0.50264 Beta virt. eigenvalues -- 0.50929 0.51472 0.52317 0.52518 0.52723 Beta virt. eigenvalues -- 0.53304 0.53564 0.54537 0.54974 0.55746 Beta virt. eigenvalues -- 0.56307 0.57237 0.57823 0.58076 0.58436 Beta virt. eigenvalues -- 0.59385 0.59470 0.60226 0.60503 0.61096 Beta virt. eigenvalues -- 0.61704 0.61975 0.62787 0.62988 0.63412 Beta virt. eigenvalues -- 0.64159 0.64808 0.65901 0.66581 0.67525 Beta virt. eigenvalues -- 0.67940 0.68527 0.69214 0.70330 0.71352 Beta virt. eigenvalues -- 0.71815 0.72117 0.72929 0.73213 0.74289 Beta virt. eigenvalues -- 0.74791 0.75285 0.75646 0.76637 0.76897 Beta virt. eigenvalues -- 0.78714 0.78845 0.79449 0.80042 0.80520 Beta virt. eigenvalues -- 0.81040 0.81864 0.82263 0.82898 0.83556 Beta virt. eigenvalues -- 0.83805 0.84131 0.85097 0.85847 0.86137 Beta virt. eigenvalues -- 0.87099 0.87334 0.87884 0.88527 0.89525 Beta virt. eigenvalues -- 0.90097 0.90750 0.91200 0.91376 0.92352 Beta virt. eigenvalues -- 0.92683 0.93001 0.93490 0.94954 0.95223 Beta virt. eigenvalues -- 0.95801 0.96456 0.96765 0.97133 0.97872 Beta virt. eigenvalues -- 0.98598 0.98852 1.00326 1.00561 1.01121 Beta virt. eigenvalues -- 1.01530 1.02749 1.03112 1.03405 1.04367 Beta virt. eigenvalues -- 1.04403 1.05184 1.06213 1.06429 1.07109 Beta virt. eigenvalues -- 1.07879 1.08648 1.08953 1.09652 1.10062 Beta virt. eigenvalues -- 1.10837 1.11465 1.11955 1.12703 1.13486 Beta virt. eigenvalues -- 1.14280 1.14949 1.15813 1.16402 1.17156 Beta virt. eigenvalues -- 1.17746 1.17757 1.18183 1.19057 1.19850 Beta virt. eigenvalues -- 1.20360 1.20960 1.21716 1.22297 1.23069 Beta virt. eigenvalues -- 1.23409 1.23864 1.24972 1.26666 1.27127 Beta virt. eigenvalues -- 1.28205 1.28594 1.29472 1.30253 1.30676 Beta virt. eigenvalues -- 1.32670 1.33440 1.33535 1.33927 1.34744 Beta virt. eigenvalues -- 1.35290 1.35963 1.36358 1.37573 1.37935 Beta virt. eigenvalues -- 1.39229 1.39495 1.40102 1.40392 1.40978 Beta virt. eigenvalues -- 1.41898 1.42603 1.43219 1.43991 1.44065 Beta virt. eigenvalues -- 1.46420 1.46788 1.47093 1.47806 1.47971 Beta virt. eigenvalues -- 1.48770 1.50066 1.50572 1.51463 1.52218 Beta virt. eigenvalues -- 1.53743 1.54692 1.55777 1.56275 1.56527 Beta virt. eigenvalues -- 1.57185 1.57497 1.57889 1.58057 1.58749 Beta virt. eigenvalues -- 1.59661 1.60291 1.60738 1.61018 1.61869 Beta virt. eigenvalues -- 1.62115 1.62720 1.63818 1.63991 1.64778 Beta virt. eigenvalues -- 1.65055 1.65852 1.66972 1.67181 1.67681 Beta virt. eigenvalues -- 1.68167 1.69626 1.69674 1.71192 1.71308 Beta virt. eigenvalues -- 1.72553 1.73676 1.74425 1.75047 1.76407 Beta virt. eigenvalues -- 1.77356 1.77398 1.78034 1.78666 1.79396 Beta virt. eigenvalues -- 1.79681 1.80553 1.80630 1.82125 1.83081 Beta virt. eigenvalues -- 1.83598 1.85367 1.85651 1.85726 1.86781 Beta virt. eigenvalues -- 1.87448 1.88707 1.88833 1.90125 1.91255 Beta virt. eigenvalues -- 1.92553 1.93754 1.94399 1.95164 1.95900 Beta virt. eigenvalues -- 1.97196 1.98038 1.98709 1.99510 2.01872 Beta virt. eigenvalues -- 2.02088 2.03063 2.03969 2.04452 2.05800 Beta virt. eigenvalues -- 2.06105 2.07119 2.08614 2.09699 2.10234 Beta virt. eigenvalues -- 2.11531 2.11958 2.12738 2.13709 2.15491 Beta virt. eigenvalues -- 2.15922 2.16561 2.17739 2.17969 2.18832 Beta virt. eigenvalues -- 2.18919 2.20746 2.21920 2.22708 2.23876 Beta virt. eigenvalues -- 2.24467 2.26672 2.27202 2.29041 2.30584 Beta virt. eigenvalues -- 2.31542 2.32777 2.34328 2.35519 2.36011 Beta virt. eigenvalues -- 2.37697 2.39149 2.40167 2.40412 2.41444 Beta virt. eigenvalues -- 2.42612 2.45109 2.47361 2.48129 2.49002 Beta virt. eigenvalues -- 2.50798 2.53248 2.54369 2.55408 2.56500 Beta virt. eigenvalues -- 2.57152 2.58515 2.59710 2.62637 2.64037 Beta virt. eigenvalues -- 2.65844 2.68022 2.68222 2.68857 2.72332 Beta virt. eigenvalues -- 2.72521 2.74423 2.75824 2.77133 2.79711 Beta virt. eigenvalues -- 2.81512 2.82934 2.85014 2.88368 2.90100 Beta virt. eigenvalues -- 2.94204 2.94642 2.96529 2.97440 2.99016 Beta virt. eigenvalues -- 2.99809 3.02162 3.04325 3.05235 3.08323 Beta virt. eigenvalues -- 3.10075 3.10673 3.15352 3.16728 3.18566 Beta virt. eigenvalues -- 3.21293 3.23067 3.23847 3.24397 3.26691 Beta virt. eigenvalues -- 3.28489 3.29760 3.31721 3.32595 3.34471 Beta virt. eigenvalues -- 3.35488 3.36587 3.38436 3.38767 3.40982 Beta virt. eigenvalues -- 3.41653 3.43621 3.44010 3.46316 3.46530 Beta virt. eigenvalues -- 3.48255 3.48626 3.50112 3.50739 3.51654 Beta virt. eigenvalues -- 3.52839 3.54989 3.55404 3.56043 3.56556 Beta virt. eigenvalues -- 3.57596 3.58891 3.60050 3.61560 3.62099 Beta virt. eigenvalues -- 3.63102 3.63705 3.65500 3.66351 3.68181 Beta virt. eigenvalues -- 3.68712 3.70130 3.71256 3.71666 3.73179 Beta virt. eigenvalues -- 3.73465 3.74036 3.76144 3.76768 3.77814 Beta virt. eigenvalues -- 3.79165 3.81027 3.81377 3.82646 3.82844 Beta virt. eigenvalues -- 3.84104 3.86314 3.87191 3.88031 3.90566 Beta virt. eigenvalues -- 3.91022 3.92236 3.93724 3.94707 3.95832 Beta virt. eigenvalues -- 3.96903 3.98092 3.99332 4.01039 4.02312 Beta virt. eigenvalues -- 4.02931 4.03499 4.04799 4.05535 4.05927 Beta virt. eigenvalues -- 4.07313 4.09338 4.09961 4.11074 4.12503 Beta virt. eigenvalues -- 4.14384 4.14419 4.16226 4.16877 4.17625 Beta virt. eigenvalues -- 4.19043 4.20922 4.22184 4.22822 4.23653 Beta virt. eigenvalues -- 4.26527 4.27052 4.28139 4.29383 4.29675 Beta virt. eigenvalues -- 4.31982 4.33921 4.35017 4.37033 4.38585 Beta virt. eigenvalues -- 4.39962 4.41030 4.42521 4.44359 4.45894 Beta virt. eigenvalues -- 4.45912 4.47272 4.48171 4.50382 4.51398 Beta virt. eigenvalues -- 4.54040 4.54800 4.56197 4.57850 4.58968 Beta virt. eigenvalues -- 4.60717 4.61487 4.62716 4.62983 4.64298 Beta virt. eigenvalues -- 4.66087 4.67827 4.68700 4.69578 4.70062 Beta virt. eigenvalues -- 4.71604 4.73044 4.76272 4.77304 4.78710 Beta virt. eigenvalues -- 4.80087 4.81968 4.82402 4.84047 4.85393 Beta virt. eigenvalues -- 4.86973 4.90356 4.92278 4.93962 4.94213 Beta virt. eigenvalues -- 4.95604 4.97253 4.98805 5.00052 5.01672 Beta virt. eigenvalues -- 5.03393 5.03637 5.05153 5.06574 5.07755 Beta virt. eigenvalues -- 5.08802 5.11030 5.12446 5.13850 5.14955 Beta virt. eigenvalues -- 5.16470 5.17120 5.18472 5.19654 5.19989 Beta virt. eigenvalues -- 5.20557 5.23320 5.25475 5.26105 5.26983 Beta virt. eigenvalues -- 5.28647 5.29948 5.31010 5.31409 5.32470 Beta virt. eigenvalues -- 5.33118 5.34161 5.36357 5.38301 5.39539 Beta virt. eigenvalues -- 5.44080 5.44925 5.46984 5.49397 5.52539 Beta virt. eigenvalues -- 5.53971 5.55738 5.56823 5.58368 5.61169 Beta virt. eigenvalues -- 5.61521 5.64743 5.67769 5.68858 5.71535 Beta virt. eigenvalues -- 5.77876 5.84419 5.85492 5.87062 5.87192 Beta virt. eigenvalues -- 5.88199 5.89691 5.93251 5.95629 5.96626 Beta virt. eigenvalues -- 5.97743 5.99179 6.02692 6.07758 6.10305 Beta virt. eigenvalues -- 6.12622 6.13080 6.20074 6.33451 6.36719 Beta virt. eigenvalues -- 6.38793 6.46000 6.48132 6.52801 6.54137 Beta virt. eigenvalues -- 6.55329 6.58727 6.59943 6.61515 6.62479 Beta virt. eigenvalues -- 6.63853 6.68673 6.70478 6.73839 6.75325 Beta virt. eigenvalues -- 6.78067 6.79956 6.82801 6.84160 6.85458 Beta virt. eigenvalues -- 6.90225 6.97190 7.00801 7.06758 7.07403 Beta virt. eigenvalues -- 7.09968 7.11224 7.13870 7.19036 7.23446 Beta virt. eigenvalues -- 7.25668 7.30723 7.34786 7.39389 7.46050 Beta virt. eigenvalues -- 7.55534 7.60162 7.66743 7.72647 7.79306 Beta virt. eigenvalues -- 7.90829 8.25528 8.42070 15.24651 15.57552 Beta virt. eigenvalues -- 15.99388 17.43349 17.73813 17.80821 17.95042 Beta virt. eigenvalues -- 18.27063 19.47153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.858315 0.454485 0.480658 0.420556 -0.610025 0.033070 2 H 0.454485 0.379370 -0.011751 -0.010476 -0.076213 0.017148 3 H 0.480658 -0.011751 0.444379 -0.011997 -0.091945 -0.026629 4 H 0.420556 -0.010476 -0.011997 0.424233 -0.049130 -0.001851 5 C -0.610025 -0.076213 -0.091945 -0.049130 6.521824 -0.336179 6 C 0.033070 0.017148 -0.026629 -0.001851 -0.336179 6.527567 7 H -0.022849 -0.016901 0.011082 -0.002593 0.031629 0.145608 8 H -0.104536 0.006677 -0.054661 -0.003786 -0.172426 0.485356 9 C -0.021564 -0.000841 0.006971 -0.001867 -0.032496 -0.134795 10 H 0.001206 0.002293 -0.001275 -0.000414 -0.017300 -0.039859 11 C -0.008616 -0.001794 0.000731 0.000078 -0.008189 0.030752 12 H -0.000865 0.000350 -0.000470 0.000047 0.003282 0.008810 13 H 0.000634 -0.000091 0.000184 0.000011 -0.003577 0.004890 14 H -0.001684 -0.000529 0.000167 -0.000025 0.005582 -0.016769 15 C -0.097755 -0.017339 0.000912 -0.037340 -0.379698 -0.145346 16 H 0.014598 0.001674 -0.000171 -0.003086 -0.138441 -0.046075 17 H -0.023443 -0.000969 -0.004451 0.000866 0.081195 -0.005016 18 H -0.046266 -0.007148 0.002346 -0.016763 -0.053014 0.000925 19 O 0.061879 -0.001639 0.025192 0.013343 -0.937691 0.195317 20 O -0.007035 -0.000856 -0.000666 0.001141 0.018365 0.162666 21 O 0.002362 -0.000140 0.001574 -0.000749 0.011293 -0.055084 22 H 0.000377 0.000723 -0.001015 -0.000755 -0.019747 0.043765 7 8 9 10 11 12 1 C -0.022849 -0.104536 -0.021564 0.001206 -0.008616 -0.000865 2 H -0.016901 0.006677 -0.000841 0.002293 -0.001794 0.000350 3 H 0.011082 -0.054661 0.006971 -0.001275 0.000731 -0.000470 4 H -0.002593 -0.003786 -0.001867 -0.000414 0.000078 0.000047 5 C 0.031629 -0.172426 -0.032496 -0.017300 -0.008189 0.003282 6 C 0.145608 0.485356 -0.134795 -0.039859 0.030752 0.008810 7 H 0.603937 -0.137692 0.024876 -0.015912 0.027962 -0.018039 8 H -0.137692 0.789008 -0.130188 0.058777 -0.110590 0.009187 9 C 0.024876 -0.130188 6.088495 0.395831 -0.448829 0.015204 10 H -0.015912 0.058777 0.395831 0.651655 -0.198550 0.004404 11 C 0.027962 -0.110590 -0.448829 -0.198550 6.573350 0.370317 12 H -0.018039 0.009187 0.015204 0.004404 0.370317 0.371276 13 H -0.000355 -0.013083 -0.075410 -0.041645 0.458566 -0.015774 14 H 0.013398 -0.035981 -0.064835 -0.020675 0.450845 -0.008341 15 C 0.026429 0.031802 -0.028076 -0.015012 -0.009761 0.001864 16 H 0.001717 0.003459 -0.024304 -0.009227 -0.001979 0.001066 17 H -0.012839 0.006822 -0.006190 -0.003867 0.000385 0.000807 18 H 0.005544 0.001121 0.014927 0.002578 -0.000275 -0.000335 19 O -0.003531 0.007111 0.002752 0.006030 -0.001649 0.000068 20 O -0.006603 0.010796 -0.331628 -0.093172 0.099079 -0.012734 21 O -0.001697 -0.006554 0.025230 -0.030312 -0.006846 0.001390 22 H -0.004087 0.008023 -0.039942 0.010046 0.001809 0.000296 13 14 15 16 17 18 1 C 0.000634 -0.001684 -0.097755 0.014598 -0.023443 -0.046266 2 H -0.000091 -0.000529 -0.017339 0.001674 -0.000969 -0.007148 3 H 0.000184 0.000167 0.000912 -0.000171 -0.004451 0.002346 4 H 0.000011 -0.000025 -0.037340 -0.003086 0.000866 -0.016763 5 C -0.003577 0.005582 -0.379698 -0.138441 0.081195 -0.053014 6 C 0.004890 -0.016769 -0.145346 -0.046075 -0.005016 0.000925 7 H -0.000355 0.013398 0.026429 0.001717 -0.012839 0.005544 8 H -0.013083 -0.035981 0.031802 0.003459 0.006822 0.001121 9 C -0.075410 -0.064835 -0.028076 -0.024304 -0.006190 0.014927 10 H -0.041645 -0.020675 -0.015012 -0.009227 -0.003867 0.002578 11 C 0.458566 0.450845 -0.009761 -0.001979 0.000385 -0.000275 12 H -0.015774 -0.008341 0.001864 0.001066 0.000807 -0.000335 13 H 0.407805 0.004532 -0.000705 -0.000464 0.000045 0.000019 14 H 0.004532 0.397939 -0.000150 -0.000358 -0.000301 0.000126 15 C -0.000705 -0.000150 6.613978 0.442870 0.318957 0.502090 16 H -0.000464 -0.000358 0.442870 0.418745 -0.021196 -0.016616 17 H 0.000045 -0.000301 0.318957 -0.021196 0.374265 -0.005984 18 H 0.000019 0.000126 0.502090 -0.016616 -0.005984 0.434796 19 O 0.000266 -0.000785 0.139828 0.050162 -0.010719 -0.012481 20 O 0.039657 0.024251 0.016303 -0.001111 0.001650 -0.001818 21 O -0.006205 -0.002781 -0.006513 -0.006216 0.001311 0.004771 22 H -0.000755 -0.000581 -0.006713 -0.003748 -0.000016 -0.001435 19 20 21 22 1 C 0.061879 -0.007035 0.002362 0.000377 2 H -0.001639 -0.000856 -0.000140 0.000723 3 H 0.025192 -0.000666 0.001574 -0.001015 4 H 0.013343 0.001141 -0.000749 -0.000755 5 C -0.937691 0.018365 0.011293 -0.019747 6 C 0.195317 0.162666 -0.055084 0.043765 7 H -0.003531 -0.006603 -0.001697 -0.004087 8 H 0.007111 0.010796 -0.006554 0.008023 9 C 0.002752 -0.331628 0.025230 -0.039942 10 H 0.006030 -0.093172 -0.030312 0.010046 11 C -0.001649 0.099079 -0.006846 0.001809 12 H 0.000068 -0.012734 0.001390 0.000296 13 H 0.000266 0.039657 -0.006205 -0.000755 14 H -0.000785 0.024251 -0.002781 -0.000581 15 C 0.139828 0.016303 -0.006513 -0.006713 16 H 0.050162 -0.001111 -0.006216 -0.003748 17 H -0.010719 0.001650 0.001311 -0.000016 18 H -0.012481 -0.001818 0.004771 -0.001435 19 O 9.430886 -0.004534 -0.020902 0.018763 20 O -0.004534 8.809658 -0.219947 0.031922 21 O -0.020902 -0.219947 8.548231 0.171136 22 H 0.018763 0.031922 0.171136 0.574838 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.129137 -0.003028 0.012667 0.008227 -0.026186 -0.004551 2 H -0.003028 0.012994 -0.006143 -0.001160 0.021216 -0.011237 3 H 0.012667 -0.006143 0.009180 0.003291 -0.025630 0.007985 4 H 0.008227 -0.001160 0.003291 -0.001312 -0.005890 0.002015 5 C -0.026186 0.021216 -0.025630 -0.005890 0.095042 -0.000867 6 C -0.004551 -0.011237 0.007985 0.002015 -0.000867 0.007061 7 H 0.003504 -0.005510 0.003446 0.000533 -0.007012 0.017947 8 H -0.004142 0.002511 -0.005921 -0.000972 -0.000062 -0.010295 9 C -0.000864 0.001861 -0.000468 -0.000321 0.003849 -0.008879 10 H 0.000105 -0.000169 0.000064 0.000078 -0.000702 0.001533 11 C -0.000236 0.000316 -0.000201 -0.000042 0.000036 -0.000041 12 H -0.000138 0.000207 -0.000124 -0.000030 0.000196 -0.000222 13 H -0.000001 -0.000048 0.000027 0.000006 0.000515 0.000081 14 H -0.000027 0.000046 -0.000016 -0.000003 -0.000137 0.000015 15 C 0.008481 0.009264 -0.002770 -0.003811 -0.003625 0.003989 16 H 0.001183 0.002655 -0.000849 -0.000931 -0.014507 -0.010314 17 H -0.000114 -0.003530 0.000733 0.000591 0.011918 0.007738 18 H -0.003820 0.000039 -0.000536 -0.000875 -0.009334 0.000326 19 O 0.004883 -0.010074 0.012437 0.002963 -0.176913 0.014367 20 O 0.000086 -0.000093 0.000041 0.000021 0.002023 0.001473 21 O 0.000199 -0.000173 0.000106 0.000046 0.001610 0.001369 22 H -0.000278 0.000128 -0.000240 -0.000034 -0.002199 0.000622 7 8 9 10 11 12 1 C 0.003504 -0.004142 -0.000864 0.000105 -0.000236 -0.000138 2 H -0.005510 0.002511 0.001861 -0.000169 0.000316 0.000207 3 H 0.003446 -0.005921 -0.000468 0.000064 -0.000201 -0.000124 4 H 0.000533 -0.000972 -0.000321 0.000078 -0.000042 -0.000030 5 C -0.007012 -0.000062 0.003849 -0.000702 0.000036 0.000196 6 C 0.017947 -0.010295 -0.008879 0.001533 -0.000041 -0.000222 7 H 0.011843 -0.009878 0.000636 -0.001120 -0.000879 -0.001588 8 H -0.009878 0.024383 -0.004232 0.001250 0.000513 0.000730 9 C 0.000636 -0.004232 0.007530 -0.002225 -0.000689 -0.000991 10 H -0.001120 0.001250 -0.002225 0.003824 -0.001287 0.000400 11 C -0.000879 0.000513 -0.000689 -0.001287 0.003339 0.001311 12 H -0.001588 0.000730 -0.000991 0.000400 0.001311 0.000957 13 H 0.001161 -0.000467 0.001191 -0.000643 -0.002452 -0.001237 14 H -0.000356 0.000575 0.000324 0.000072 -0.000032 0.000466 15 C -0.011350 0.003011 0.006557 -0.001848 0.000758 0.000477 16 H -0.005258 0.001652 0.005021 -0.000971 0.000764 0.000369 17 H 0.003009 -0.000383 -0.003491 0.000810 -0.000438 -0.000170 18 H 0.000330 0.000373 0.000243 -0.000079 0.000048 0.000012 19 O -0.000450 0.002538 -0.000685 0.001238 0.000231 0.000112 20 O 0.000001 0.000061 -0.000330 -0.000292 -0.001529 -0.000504 21 O 0.000645 -0.000514 -0.000251 -0.000088 0.001223 0.000037 22 H -0.000152 0.000927 -0.001343 -0.000145 -0.000473 -0.000021 13 14 15 16 17 18 1 C -0.000001 -0.000027 0.008481 0.001183 -0.000114 -0.003820 2 H -0.000048 0.000046 0.009264 0.002655 -0.003530 0.000039 3 H 0.000027 -0.000016 -0.002770 -0.000849 0.000733 -0.000536 4 H 0.000006 -0.000003 -0.003811 -0.000931 0.000591 -0.000875 5 C 0.000515 -0.000137 -0.003625 -0.014507 0.011918 -0.009334 6 C 0.000081 0.000015 0.003989 -0.010314 0.007738 0.000326 7 H 0.001161 -0.000356 -0.011350 -0.005258 0.003009 0.000330 8 H -0.000467 0.000575 0.003011 0.001652 -0.000383 0.000373 9 C 0.001191 0.000324 0.006557 0.005021 -0.003491 0.000243 10 H -0.000643 0.000072 -0.001848 -0.000971 0.000810 -0.000079 11 C -0.002452 -0.000032 0.000758 0.000764 -0.000438 0.000048 12 H -0.001237 0.000466 0.000477 0.000369 -0.000170 0.000012 13 H 0.001967 -0.000751 -0.000114 -0.000130 0.000023 0.000003 14 H -0.000751 -0.000122 -0.000009 0.000017 -0.000022 0.000003 15 C -0.000114 -0.000009 0.021415 0.014838 -0.013967 0.002979 16 H -0.000130 0.000017 0.014838 0.019910 -0.011427 0.001267 17 H 0.000023 -0.000022 -0.013967 -0.011427 0.009742 0.001035 18 H 0.000003 0.000003 0.002979 0.001267 0.001035 0.001886 19 O -0.000214 0.000091 -0.000459 0.006457 -0.002918 0.006346 20 O 0.001128 -0.000112 -0.001028 -0.001034 0.000229 0.000009 21 O -0.000160 0.000139 -0.000535 -0.001288 0.000314 0.000077 22 H 0.000045 -0.000068 0.000129 0.000196 0.000013 -0.000151 19 20 21 22 1 C 0.004883 0.000086 0.000199 -0.000278 2 H -0.010074 -0.000093 -0.000173 0.000128 3 H 0.012437 0.000041 0.000106 -0.000240 4 H 0.002963 0.000021 0.000046 -0.000034 5 C -0.176913 0.002023 0.001610 -0.002199 6 C 0.014367 0.001473 0.001369 0.000622 7 H -0.000450 0.000001 0.000645 -0.000152 8 H 0.002538 0.000061 -0.000514 0.000927 9 C -0.000685 -0.000330 -0.000251 -0.001343 10 H 0.001238 -0.000292 -0.000088 -0.000145 11 C 0.000231 -0.001529 0.001223 -0.000473 12 H 0.000112 -0.000504 0.000037 -0.000021 13 H -0.000214 0.001128 -0.000160 0.000045 14 H 0.000091 -0.000112 0.000139 -0.000068 15 C -0.000459 -0.001028 -0.000535 0.000129 16 H 0.006457 -0.001034 -0.001288 0.000196 17 H -0.002918 0.000229 0.000314 0.000013 18 H 0.006346 0.000009 0.000077 -0.000151 19 O 1.042216 -0.002576 -0.010034 0.006912 20 O -0.002576 0.003113 -0.001948 -0.000077 21 O -0.010034 -0.001948 0.040148 0.004376 22 H 0.006912 -0.000077 0.004376 -0.010463 Mulliken charges and spin densities: 1 2 1 C -1.383502 0.125089 2 H 0.283967 0.010069 3 H 0.230837 0.007077 4 H 0.280557 0.002388 5 C 2.252901 -0.136662 6 C -0.848269 0.020116 7 H 0.350916 -0.000500 8 H 0.351358 0.001657 9 C 0.766679 0.002444 10 H 0.354400 -0.000195 11 C -1.216796 0.000238 12 H 0.268189 0.000250 13 H 0.241456 -0.000073 14 H 0.256956 0.000093 15 C -1.350625 0.032384 16 H 0.338700 0.007621 17 H 0.308689 -0.000306 18 H 0.192893 0.000182 19 O -0.957666 0.896468 20 O -0.535384 -0.001339 21 O -0.403350 0.035296 22 H 0.217096 -0.002297 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.588142 0.144623 5 C 2.252901 -0.136662 6 C -0.145995 0.021272 9 C 1.121079 0.002249 11 C -0.450195 0.000509 15 C -0.510343 0.039881 19 O -0.957666 0.896468 20 O -0.535384 -0.001339 21 O -0.186254 0.032999 Electronic spatial extent (au): = 1353.1713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8769 Y= -3.3055 Z= 0.7225 Tot= 3.8693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4978 YY= -57.8236 ZZ= -55.4443 XY= 2.0517 XZ= -0.4369 YZ= -0.1172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0907 YY= -1.2351 ZZ= 1.1443 XY= 2.0517 XZ= -0.4369 YZ= -0.1172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3685 YYY= 8.1366 ZZZ= -4.5434 XYY= 2.3754 XXY= -7.5291 XXZ= 2.3955 XZZ= -1.6594 YZZ= 3.0463 YYZ= -2.2858 XYZ= 1.7179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1030.8090 YYYY= -455.6086 ZZZZ= -246.4666 XXXY= 4.4369 XXXZ= -9.9082 YYYX= -2.0960 YYYZ= -16.7330 ZZZX= -4.0099 ZZZY= -0.0927 XXYY= -266.9432 XXZZ= -216.7669 YYZZ= -114.8076 XXYZ= 4.5065 YYXZ= 4.4726 ZZXY= -3.0709 N-N= 5.108306860962D+02 E-N=-2.101939657236D+03 KE= 4.592960549313D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.07134 80.19988 28.61731 26.75180 2 H(1) 0.00797 35.61572 12.70857 11.88012 3 H(1) -0.00164 -7.32357 -2.61323 -2.44288 4 H(1) -0.00138 -6.17314 -2.20273 -2.05914 5 C(13) -0.02780 -31.24948 -11.15059 -10.42371 6 C(13) 0.00572 6.43269 2.29535 2.14572 7 H(1) -0.00017 -0.73956 -0.26389 -0.24669 8 H(1) -0.00007 -0.33390 -0.11914 -0.11138 9 C(13) 0.00152 1.70783 0.60939 0.56967 10 H(1) 0.00000 -0.01064 -0.00380 -0.00355 11 C(13) 0.00013 0.14621 0.05217 0.04877 12 H(1) 0.00001 0.02337 0.00834 0.00779 13 H(1) 0.00015 0.66832 0.23847 0.22293 14 H(1) -0.00001 -0.02590 -0.00924 -0.00864 15 C(13) 0.01538 17.29219 6.17028 5.76805 16 H(1) -0.00052 -2.31552 -0.82623 -0.77237 17 H(1) 0.00083 3.68904 1.31634 1.23053 18 H(1) -0.00032 -1.42272 -0.50766 -0.47457 19 O(17) 0.03340 -20.24856 -7.22519 -6.75419 20 O(17) 0.00043 -0.26368 -0.09409 -0.08795 21 O(17) 0.00070 -0.42510 -0.15169 -0.14180 22 H(1) -0.00192 -8.59764 -3.06785 -2.86786 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.032688 0.033841 -0.066528 2 Atom -0.006678 0.010236 -0.003558 3 Atom -0.010302 0.003727 0.006575 4 Atom 0.019810 -0.004705 -0.015105 5 Atom -0.006891 0.010422 -0.003531 6 Atom 0.003219 0.011621 -0.014840 7 Atom -0.001364 0.005450 -0.004085 8 Atom 0.000140 0.004521 -0.004661 9 Atom 0.005264 -0.001526 -0.003738 10 Atom 0.002084 -0.001812 -0.000272 11 Atom 0.002300 -0.000467 -0.001833 12 Atom 0.000581 0.000462 -0.001043 13 Atom 0.001401 -0.000426 -0.000975 14 Atom 0.001361 -0.000041 -0.001320 15 Atom -0.026068 -0.024150 0.050218 16 Atom -0.006515 -0.006487 0.013001 17 Atom -0.005814 0.001571 0.004242 18 Atom -0.000994 -0.006857 0.007851 19 Atom 0.909771 -0.971033 0.061263 20 Atom 0.024683 -0.013923 -0.010760 21 Atom 0.141610 -0.043595 -0.098015 22 Atom 0.030405 -0.014422 -0.015983 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.109241 -0.033071 0.033617 2 Atom -0.004204 -0.002018 -0.009420 3 Atom -0.009347 -0.004871 0.012055 4 Atom -0.005632 0.001320 -0.001068 5 Atom -0.017955 -0.036204 -0.010903 6 Atom 0.021268 0.001148 0.000200 7 Atom 0.004038 -0.001100 -0.002669 8 Atom 0.008399 0.003633 0.004690 9 Atom 0.005608 -0.003594 -0.002113 10 Atom 0.002362 -0.004291 -0.002299 11 Atom 0.002116 -0.000401 -0.000315 12 Atom 0.001615 -0.000593 -0.000567 13 Atom 0.001063 -0.000561 -0.000197 14 Atom 0.001806 0.000342 0.000279 15 Atom -0.001204 0.012062 -0.009552 16 Atom -0.001876 -0.003929 -0.001335 17 Atom -0.000573 0.000389 -0.005687 18 Atom 0.000162 0.009105 -0.001067 19 Atom -1.394854 -2.162707 1.143996 20 Atom 0.002284 -0.003244 -0.004714 21 Atom -0.110789 -0.040632 0.023424 22 Atom -0.022578 -0.011181 -0.004249 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0768 -10.300 -3.675 -3.436 -0.0799 -0.3613 0.9290 1 C(13) Bbb -0.0759 -10.184 -3.634 -3.397 0.7201 0.6235 0.3045 Bcc 0.1527 20.484 7.309 6.833 -0.6893 0.6933 0.2103 Baa -0.0114 -6.094 -2.175 -2.033 0.6389 0.4078 0.6524 2 H(1) Bbb -0.0040 -2.116 -0.755 -0.706 0.7581 -0.1895 -0.6240 Bcc 0.0154 8.211 2.930 2.739 -0.1308 0.8932 -0.4302 Baa -0.0150 -8.029 -2.865 -2.678 0.8739 0.4808 -0.0712 3 H(1) Bbb -0.0054 -2.906 -1.037 -0.969 0.3751 -0.5742 0.7277 Bcc 0.0205 10.934 3.902 3.647 -0.3090 0.6627 0.6821 Baa -0.0152 -8.127 -2.900 -2.711 -0.0233 0.0886 0.9958 4 H(1) Bbb -0.0059 -3.134 -1.118 -1.045 0.2175 0.9727 -0.0815 Bcc 0.0211 11.261 4.018 3.756 0.9758 -0.2147 0.0419 Baa -0.0486 -6.524 -2.328 -2.176 0.6957 0.3295 0.6383 5 C(13) Bbb 0.0163 2.190 0.782 0.731 -0.0408 0.9053 -0.4228 Bcc 0.0323 4.333 1.546 1.445 0.7172 -0.2682 -0.6432 Baa -0.0154 -2.063 -0.736 -0.688 -0.4451 0.3446 0.8265 6 C(13) Bbb -0.0137 -1.844 -0.658 -0.615 0.6313 -0.5338 0.5626 Bcc 0.0291 3.907 1.394 1.303 0.6351 0.7722 0.0201 Baa -0.0048 -2.552 -0.911 -0.851 0.0250 0.2430 0.9697 7 H(1) Bbb -0.0032 -1.724 -0.615 -0.575 0.9128 -0.4010 0.0770 Bcc 0.0080 4.276 1.526 1.426 0.4075 0.8833 -0.2319 Baa -0.0067 -3.550 -1.267 -1.184 -0.2123 -0.2382 0.9477 8 H(1) Bbb -0.0063 -3.388 -1.209 -1.130 0.7867 -0.6170 0.0212 Bcc 0.0130 6.938 2.476 2.314 0.5797 0.7501 0.3184 Baa -0.0050 -0.677 -0.242 -0.226 0.1548 0.3155 0.9362 9 C(13) Bbb -0.0047 -0.627 -0.224 -0.209 -0.5337 0.8242 -0.1895 Bcc 0.0097 1.304 0.465 0.435 0.8314 0.4703 -0.2959 Baa -0.0038 -2.001 -0.714 -0.667 0.4008 0.4549 0.7952 10 H(1) Bbb -0.0029 -1.535 -0.548 -0.512 -0.5501 0.8136 -0.1882 Bcc 0.0066 3.536 1.262 1.179 0.7327 0.3620 -0.5763 Baa -0.0019 -0.256 -0.091 -0.085 -0.0546 0.2894 0.9557 11 C(13) Bbb -0.0016 -0.213 -0.076 -0.071 -0.4812 0.8310 -0.2791 Bcc 0.0035 0.469 0.167 0.156 0.8749 0.4751 -0.0939 Baa -0.0012 -0.663 -0.237 -0.221 0.1854 0.1474 0.9715 12 H(1) Bbb -0.0011 -0.584 -0.208 -0.195 -0.6897 0.7237 0.0218 Bcc 0.0023 1.247 0.445 0.416 0.6999 0.6741 -0.2359 Baa -0.0011 -0.591 -0.211 -0.197 0.2817 -0.1665 0.9449 13 H(1) Bbb -0.0009 -0.480 -0.171 -0.160 -0.3512 0.8986 0.2630 Bcc 0.0020 1.071 0.382 0.357 0.8929 0.4060 -0.1947 Baa -0.0014 -0.737 -0.263 -0.246 0.1036 -0.3345 0.9367 14 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 -0.5636 0.7562 0.3324 Bcc 0.0026 1.412 0.504 0.471 0.8195 0.5624 0.1102 Baa -0.0280 -3.752 -1.339 -1.251 0.9814 -0.1002 -0.1637 15 C(13) Bbb -0.0253 -3.398 -1.212 -1.133 0.1185 0.9873 0.1059 Bcc 0.0533 7.149 2.551 2.385 0.1510 -0.1233 0.9808 Baa -0.0090 -4.818 -1.719 -1.607 0.7475 0.6416 0.1722 16 H(1) Bbb -0.0048 -2.549 -0.910 -0.850 -0.6379 0.7656 -0.0835 Bcc 0.0138 7.367 2.629 2.457 -0.1854 -0.0474 0.9815 Baa -0.0059 -3.126 -1.115 -1.043 0.9965 0.0834 0.0086 17 H(1) Bbb -0.0029 -1.558 -0.556 -0.520 -0.0707 0.7793 0.6226 Bcc 0.0088 4.684 1.671 1.562 0.0452 -0.6210 0.7825 Baa -0.0075 -4.003 -1.428 -1.335 -0.5409 0.7537 0.3732 18 H(1) Bbb -0.0061 -3.245 -1.158 -1.082 0.6539 0.6560 -0.3771 Bcc 0.0136 7.248 2.586 2.418 0.5290 -0.0400 0.8477 Baa -1.7193 124.405 44.391 41.497 0.6940 0.2789 0.6638 19 O(17) Bbb -1.7098 123.718 44.146 41.268 0.0879 0.8822 -0.4625 Bcc 3.4291 -248.124 -88.537 -82.765 0.7146 -0.3793 -0.5878 Baa -0.0173 1.253 0.447 0.418 0.0010 0.8116 0.5842 20 O(17) Bbb -0.0079 0.568 0.203 0.190 0.1210 -0.5800 0.8056 Bcc 0.0252 -1.821 -0.650 -0.607 0.9926 0.0699 -0.0988 Baa -0.1067 7.722 2.755 2.576 -0.0084 -0.3608 0.9326 21 O(17) Bbb -0.0940 6.802 2.427 2.269 0.4477 0.8326 0.3261 Bcc 0.2007 -14.523 -5.182 -4.844 0.8941 -0.4203 -0.1546 Baa -0.0293 -15.651 -5.585 -5.221 0.3829 0.7381 0.5556 22 H(1) Bbb -0.0118 -6.305 -2.250 -2.103 -0.0881 -0.5695 0.8173 Bcc 0.0412 21.956 7.835 7.324 0.9196 -0.3619 -0.1530 --------------------------------------------------------------------------------- 1\1\GINC-NODE224\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\02-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M003\\0,2\C,2.47683046 92,-0.8402871751,-0.7028313051\H,2.5790401013,-1.8162901987,-0.2291479 78\H,2.2946795884,-0.9753789441,-1.7669895133\H,3.395391234,-0.2751275 293,-0.5621123331\C,1.2823101199,-0.1072188012,-0.0318584601\C,-0.0002 472179,-0.9139210936,-0.3083880491\H,0.1600867252,-1.9235066253,0.0786 894328\H,-0.1242514985,-0.99966238,-1.3907108232\C,-1.3178169982,-0.40 76488214,0.2789084131\H,-1.2143217519,-0.203744005,1.3476001313\C,-2.4 292478063,-1.4202495014,0.0603925721\H,-2.1839339345,-2.3595249908,0.5 544857752\H,-3.3668818072,-1.0455039526,0.4657734377\H,-2.5652722169,- 1.6164735891,-1.0036984706\C,1.5692854829,0.0696222296,1.4631472138\H, 0.8114738368,0.7048729882,1.9175410929\H,1.567165536,-0.8974831133,1.9 673430971\H,2.5411862626,0.5395870245,1.60351313\O,1.2902302769,1.1110 161061,-0.662804993\O,-1.7899376432,0.7800080597,-0.3478090252\O,-1.07 98172426,1.896768579,0.165535377\H,-0.380985516,2.0113677338,-0.495710 7222\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0149557\S2=0.754483\S 2-1=0.\S2A=0.750016\RMSD=4.738e-09\RMSF=6.154e-06\Dipole=0.7415055,-1. 3095773,0.2291658\Quadrupole=0.0605169,-0.9114954,0.8509784,1.5327149, -0.2615751,-0.1694197\PG=C01 [X(C6H13O3)]\\@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 8 days 1 hours 15 minutes 11.3 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 2 21:22:35 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: "42-mha-16ooh-f03-avtz.chk" ---- M003 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.4768304692,-0.8402871751,-0.7028313051 H,0,2.5790401013,-1.8162901987,-0.229147978 H,0,2.2946795884,-0.9753789441,-1.7669895133 H,0,3.395391234,-0.2751275293,-0.5621123331 C,0,1.2823101199,-0.1072188012,-0.0318584601 C,0,-0.0002472179,-0.9139210936,-0.3083880491 H,0,0.1600867252,-1.9235066253,0.0786894328 H,0,-0.1242514985,-0.99966238,-1.3907108232 C,0,-1.3178169982,-0.4076488214,0.2789084131 H,0,-1.2143217519,-0.203744005,1.3476001313 C,0,-2.4292478063,-1.4202495014,0.0603925721 H,0,-2.1839339345,-2.3595249908,0.5544857752 H,0,-3.3668818072,-1.0455039526,0.4657734377 H,0,-2.5652722169,-1.6164735891,-1.0036984706 C,0,1.5692854829,0.0696222296,1.4631472138 H,0,0.8114738368,0.7048729882,1.9175410929 H,0,1.567165536,-0.8974831133,1.9673430971 H,0,2.5411862626,0.5395870245,1.60351313 O,0,1.2902302769,1.1110161061,-0.662804993 O,0,-1.7899376432,0.7800080597,-0.3478090252 O,0,-1.0798172426,1.896768579,0.165535377 H,0,-0.380985516,2.0113677338,-0.4957107222 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5539 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5402 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5325 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.372 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0931 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0928 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5288 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5193 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.4234 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0881 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0905 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0906 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0887 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.4195 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9689 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.2474 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.266 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 107.8759 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4169 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6224 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.379 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.3926 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 109.3734 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 102.4678 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.0488 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 112.7879 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.1869 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.3399 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.2652 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.3756 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.1521 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.2321 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.979 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.8439 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.7624 calculate D2E/DX2 analytically ! ! A21 A(6,9,20) 113.1421 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.5277 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 107.8349 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 104.4849 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.1641 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.3193 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.5789 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.7871 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.3926 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.5427 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.1379 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.3825 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.0454 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8585 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.4119 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.961 calculate D2E/DX2 analytically ! ! A37 A(9,20,21) 109.3456 calculate D2E/DX2 analytically ! ! A38 A(20,21,22) 101.9506 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -63.0126 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 60.6484 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 177.5449 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 56.4238 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -179.9151 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -63.0187 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 177.6697 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -58.6692 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 58.2272 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 57.2787 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -58.0869 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) 178.7034 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -64.1466 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -179.5121 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 57.2781 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 170.0136 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 54.648 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -68.5617 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 171.8705 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -67.8963 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 52.4049 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -67.2594 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 52.9738 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 173.275 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 59.9628 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -179.804 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -59.5028 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -50.6598 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -172.4531 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,20) 70.6144 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 70.8197 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -50.9736 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,20) -167.9061 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) -174.0123 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 64.1944 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,20) -52.7381 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 60.847 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -179.0322 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -58.949 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -61.7154 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 58.4054 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 178.4886 calculate D2E/DX2 analytically ! ! D43 D(20,9,11,12) -177.0092 calculate D2E/DX2 analytically ! ! D44 D(20,9,11,13) -56.8883 calculate D2E/DX2 analytically ! ! D45 D(20,9,11,14) 63.1949 calculate D2E/DX2 analytically ! ! D46 D(6,9,20,21) -79.2468 calculate D2E/DX2 analytically ! ! D47 D(10,9,20,21) 43.7102 calculate D2E/DX2 analytically ! ! D48 D(11,9,20,21) 160.1835 calculate D2E/DX2 analytically ! ! D49 D(9,20,21,22) 95.6792 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476830 -0.840287 -0.702831 2 1 0 2.579040 -1.816290 -0.229148 3 1 0 2.294680 -0.975379 -1.766990 4 1 0 3.395391 -0.275128 -0.562112 5 6 0 1.282310 -0.107219 -0.031858 6 6 0 -0.000247 -0.913921 -0.308388 7 1 0 0.160087 -1.923507 0.078689 8 1 0 -0.124251 -0.999662 -1.390711 9 6 0 -1.317817 -0.407649 0.278908 10 1 0 -1.214322 -0.203744 1.347600 11 6 0 -2.429248 -1.420250 0.060393 12 1 0 -2.183934 -2.359525 0.554486 13 1 0 -3.366882 -1.045504 0.465773 14 1 0 -2.565272 -1.616474 -1.003698 15 6 0 1.569285 0.069622 1.463147 16 1 0 0.811474 0.704873 1.917541 17 1 0 1.567166 -0.897483 1.967343 18 1 0 2.541186 0.539587 1.603513 19 8 0 1.290230 1.111016 -0.662805 20 8 0 -1.789938 0.780008 -0.347809 21 8 0 -1.079817 1.896769 0.165535 22 1 0 -0.380986 2.011368 -0.495711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089681 0.000000 3 H 1.088054 1.775655 0.000000 4 H 1.087640 1.775522 1.775851 0.000000 5 C 1.553857 2.154381 2.188441 2.185057 0.000000 6 C 2.509367 2.733729 2.719924 3.464505 1.540192 7 H 2.674218 2.440818 2.976905 3.687137 2.137875 8 H 2.695219 3.053505 2.448143 3.687738 2.149733 9 C 3.943392 4.174672 4.190244 4.789489 2.635810 10 H 4.270136 4.413166 4.754911 4.990145 2.854014 11 C 4.998847 5.032259 5.084558 5.968688 3.938048 12 H 5.060796 4.857480 5.230974 6.059734 4.175108 13 H 5.962946 6.035811 6.086331 6.883194 4.768962 14 H 5.110361 5.206131 4.961124 6.125660 4.245729 15 C 2.518538 2.727661 3.471600 2.748671 1.532537 16 H 3.468038 3.753509 4.312646 3.712911 2.163640 17 H 2.821452 2.587019 3.805336 3.182433 2.168517 18 H 2.688386 2.985002 3.703536 2.466447 2.162768 19 O 2.284121 3.227725 2.565382 2.522546 1.371952 20 O 4.577850 5.083583 4.666857 5.295930 3.213363 21 O 4.571135 5.227793 4.834368 5.027335 3.103961 22 H 4.042517 4.846006 4.206660 4.415143 2.733152 6 7 8 9 10 6 C 0.000000 7 H 1.093069 0.000000 8 H 1.092772 1.758827 0.000000 9 C 1.528797 2.126526 2.136049 0.000000 10 H 2.172700 2.541007 3.052882 1.092882 0.000000 11 C 2.508468 2.637851 2.756012 1.519338 2.147751 12 H 2.757319 2.431240 3.142500 2.153119 2.493305 13 H 3.457003 3.655165 3.736748 2.154169 2.473801 14 H 2.748889 2.948460 2.547316 2.159278 3.057691 15 C 2.563031 2.806266 3.486537 3.156829 2.799384 16 H 2.869520 3.273234 3.837389 2.908041 2.292218 17 H 2.763332 2.568970 3.761364 3.378442 2.932921 18 H 3.496704 3.749874 4.294092 4.188525 3.836909 19 O 2.427203 3.321952 2.643023 3.161499 3.470318 20 O 2.464537 3.360578 2.651298 1.423447 2.042918 21 O 3.047959 4.017388 3.424080 2.319448 2.414026 22 H 2.955904 4.013220 3.151704 2.707273 2.999827 11 12 13 14 15 11 C 0.000000 12 H 1.089287 0.000000 13 H 1.088083 1.770279 0.000000 14 H 1.090549 1.767903 1.768596 0.000000 15 C 4.491738 4.562135 5.157907 5.101256 0.000000 16 H 4.297374 4.496768 4.757111 5.032366 1.088254 17 H 4.458819 4.266671 5.159597 5.140144 1.090647 18 H 5.561240 5.641992 6.221916 6.125526 1.088651 19 O 4.556845 5.059276 5.254804 4.735009 2.383704 20 O 2.327333 3.290294 2.545813 2.602779 3.881828 21 O 3.582545 4.414339 3.738686 3.989556 3.469871 22 H 4.034926 4.843371 4.380011 4.265020 3.378026 16 17 18 19 20 16 H 0.000000 17 H 1.772314 0.000000 18 H 1.765740 1.773770 0.000000 19 O 2.655625 3.320910 2.650966 0.000000 20 O 3.450333 4.409541 4.756479 3.113876 0.000000 21 O 2.840268 4.249808 4.125699 2.630719 1.419488 22 H 2.992102 4.280577 3.887411 1.905654 1.877037 21 22 21 O 0.000000 22 H 0.968889 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482528 -0.857692 -0.640842 2 1 0 2.577937 -1.817122 -0.133106 3 1 0 2.316498 -1.028657 -1.702476 4 1 0 3.398656 -0.287319 -0.505397 5 6 0 1.277757 -0.103513 -0.012979 6 6 0 -0.000190 -0.920176 -0.281499 7 1 0 0.154655 -1.916032 0.141695 8 1 0 -0.107825 -1.042379 -1.362070 9 6 0 -1.326652 -0.395586 0.268521 10 1 0 -1.239362 -0.155763 1.331185 11 6 0 -2.434292 -1.415931 0.067479 12 1 0 -2.196116 -2.337843 0.596531 13 1 0 -3.378070 -1.028580 0.445855 14 1 0 -2.554180 -1.647951 -0.991336 15 6 0 1.542086 0.123760 1.479384 16 1 0 0.777276 0.773273 1.900683 17 1 0 1.532714 -0.825842 2.015741 18 1 0 2.511588 0.599026 1.618482 19 8 0 1.294749 1.092819 -0.684362 20 8 0 -1.789699 0.769909 -0.404837 21 8 0 -1.087809 1.903921 0.081284 22 1 0 -0.379125 1.996825 -0.572843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3207064 1.1716459 0.9634962 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 510.8454133296 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 = 510.8306860962 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.04D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-f03-avtz.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 = 0.7545 S= 0.5022 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) = -462.014955668 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.13332340D+03 **** Warning!!: The largest beta MO coefficient is 0.13239917D+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= 7.25D+01 1.80D+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= 8.53D+00 3.42D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.42D-01 1.24D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.68D-03 6.57D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.61D-05 6.39D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 7.19D-07 5.54D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 7.64D-09 5.69D-06. 47 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 7.79D-11 5.66D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 7.47D-13 4.85D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.90D-14 9.06D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.57D-15 3.32D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.85D-15 3.83D-09. 1 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 4.24D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 523 with 69 vectors. Isotropic polarizability for W= 0.000000 91.57 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 -- -19.30460 -19.30359 -19.29875 -10.36364 -10.34416 Alpha occ. eigenvalues -- -10.30322 -10.29293 -10.28563 -10.28222 -1.22979 Alpha occ. eigenvalues -- -1.14911 -1.01369 -0.90375 -0.86064 -0.80993 Alpha occ. eigenvalues -- -0.79814 -0.69993 -0.65321 -0.63414 -0.58764 Alpha occ. eigenvalues -- -0.57298 -0.57071 -0.54312 -0.53292 -0.51056 Alpha occ. eigenvalues -- -0.50331 -0.49483 -0.47929 -0.47009 -0.46800 Alpha occ. eigenvalues -- -0.46023 -0.45431 -0.43387 -0.39997 -0.37804 Alpha occ. eigenvalues -- -0.37020 -0.35280 Alpha virt. eigenvalues -- 0.02570 0.03378 0.03575 0.04324 0.05137 Alpha virt. eigenvalues -- 0.05302 0.05878 0.05994 0.06370 0.07488 Alpha virt. eigenvalues -- 0.07669 0.08010 0.09655 0.10407 0.10653 Alpha virt. eigenvalues -- 0.10854 0.11020 0.11761 0.11931 0.12357 Alpha virt. eigenvalues -- 0.12799 0.13310 0.13542 0.13927 0.14106 Alpha virt. eigenvalues -- 0.14440 0.14961 0.15377 0.15712 0.16249 Alpha virt. eigenvalues -- 0.16841 0.17634 0.17946 0.18276 0.18772 Alpha virt. eigenvalues -- 0.19610 0.20163 0.20857 0.21683 0.22048 Alpha virt. eigenvalues -- 0.22405 0.22587 0.23384 0.24111 0.24286 Alpha virt. eigenvalues -- 0.24446 0.25263 0.25557 0.25859 0.26555 Alpha virt. eigenvalues -- 0.27011 0.27304 0.27741 0.27851 0.28686 Alpha virt. eigenvalues -- 0.29172 0.29681 0.29839 0.30218 0.31011 Alpha virt. eigenvalues -- 0.31414 0.31883 0.32489 0.33271 0.33614 Alpha virt. eigenvalues -- 0.34137 0.34318 0.34667 0.35470 0.35583 Alpha virt. eigenvalues -- 0.35897 0.37029 0.37367 0.37602 0.38310 Alpha virt. eigenvalues -- 0.39081 0.39262 0.39566 0.39953 0.40357 Alpha virt. eigenvalues -- 0.40634 0.41265 0.41491 0.41683 0.42255 Alpha virt. eigenvalues -- 0.42510 0.43045 0.43359 0.43858 0.43981 Alpha virt. eigenvalues -- 0.44756 0.45169 0.45237 0.45859 0.46356 Alpha virt. eigenvalues -- 0.46554 0.47079 0.47441 0.47856 0.48100 Alpha virt. eigenvalues -- 0.48520 0.49313 0.49727 0.50219 0.50867 Alpha virt. eigenvalues -- 0.51440 0.52245 0.52430 0.52650 0.53269 Alpha virt. eigenvalues -- 0.53507 0.54499 0.54932 0.55723 0.56285 Alpha virt. eigenvalues -- 0.57140 0.57758 0.58024 0.58416 0.59124 Alpha virt. eigenvalues -- 0.59448 0.60121 0.60467 0.61058 0.61583 Alpha virt. eigenvalues -- 0.61931 0.62701 0.62938 0.63368 0.64057 Alpha virt. eigenvalues -- 0.64737 0.65706 0.66497 0.67473 0.67891 Alpha virt. eigenvalues -- 0.68394 0.69109 0.70188 0.71224 0.71782 Alpha virt. eigenvalues -- 0.72083 0.72656 0.73122 0.74129 0.74668 Alpha virt. eigenvalues -- 0.75195 0.75606 0.76530 0.76758 0.78654 Alpha virt. eigenvalues -- 0.78775 0.79379 0.80011 0.80492 0.80970 Alpha virt. eigenvalues -- 0.81828 0.82209 0.82870 0.83524 0.83767 Alpha virt. eigenvalues -- 0.84092 0.84959 0.85787 0.86080 0.87061 Alpha virt. eigenvalues -- 0.87294 0.87809 0.88484 0.89499 0.90068 Alpha virt. eigenvalues -- 0.90711 0.91115 0.91338 0.92209 0.92623 Alpha virt. eigenvalues -- 0.92947 0.93458 0.94893 0.95053 0.95778 Alpha virt. eigenvalues -- 0.96372 0.96705 0.97010 0.97826 0.98552 Alpha virt. eigenvalues -- 0.98660 1.00227 1.00528 1.01060 1.01473 Alpha virt. eigenvalues -- 1.02686 1.03015 1.03375 1.04286 1.04366 Alpha virt. eigenvalues -- 1.05141 1.06175 1.06381 1.07050 1.07847 Alpha virt. eigenvalues -- 1.08560 1.08893 1.09595 1.09973 1.10763 Alpha virt. eigenvalues -- 1.11356 1.11890 1.12640 1.13431 1.14202 Alpha virt. eigenvalues -- 1.14808 1.15737 1.16299 1.17069 1.17657 Alpha virt. eigenvalues -- 1.17711 1.18155 1.19013 1.19820 1.20325 Alpha virt. eigenvalues -- 1.20865 1.21626 1.22203 1.22992 1.23265 Alpha virt. eigenvalues -- 1.23738 1.24890 1.26564 1.27049 1.28152 Alpha virt. eigenvalues -- 1.28478 1.29423 1.30233 1.30448 1.32618 Alpha virt. eigenvalues -- 1.33268 1.33456 1.33848 1.34664 1.35264 Alpha virt. eigenvalues -- 1.35918 1.36315 1.37435 1.37684 1.39130 Alpha virt. eigenvalues -- 1.39434 1.39944 1.40266 1.40902 1.41737 Alpha virt. eigenvalues -- 1.42519 1.43185 1.43765 1.43981 1.46331 Alpha virt. eigenvalues -- 1.46676 1.47012 1.47727 1.47891 1.48682 Alpha virt. eigenvalues -- 1.49950 1.50086 1.51402 1.52124 1.53677 Alpha virt. eigenvalues -- 1.54658 1.55740 1.56228 1.56444 1.57119 Alpha virt. eigenvalues -- 1.57437 1.57833 1.57988 1.58661 1.59611 Alpha virt. eigenvalues -- 1.60235 1.60653 1.60954 1.61807 1.62038 Alpha virt. eigenvalues -- 1.62645 1.63690 1.63878 1.64719 1.64922 Alpha virt. eigenvalues -- 1.65766 1.66940 1.66995 1.67604 1.68084 Alpha virt. eigenvalues -- 1.69498 1.69616 1.71079 1.71244 1.72456 Alpha virt. eigenvalues -- 1.73523 1.74355 1.74986 1.76357 1.77265 Alpha virt. eigenvalues -- 1.77370 1.77941 1.78572 1.79232 1.79602 Alpha virt. eigenvalues -- 1.80449 1.80553 1.82072 1.82971 1.83503 Alpha virt. eigenvalues -- 1.85275 1.85506 1.85640 1.86709 1.87346 Alpha virt. eigenvalues -- 1.88620 1.88757 1.89989 1.91072 1.92487 Alpha virt. eigenvalues -- 1.93684 1.94296 1.95089 1.95781 1.97068 Alpha virt. eigenvalues -- 1.97889 1.98656 1.99361 2.01823 2.01987 Alpha virt. eigenvalues -- 2.02899 2.03826 2.04154 2.05696 2.05980 Alpha virt. eigenvalues -- 2.06892 2.08516 2.09445 2.10165 2.11411 Alpha virt. eigenvalues -- 2.11834 2.12618 2.13356 2.15296 2.15806 Alpha virt. eigenvalues -- 2.16322 2.17608 2.17705 2.18713 2.18812 Alpha virt. eigenvalues -- 2.20618 2.21769 2.22437 2.23790 2.24422 Alpha virt. eigenvalues -- 2.26487 2.27082 2.28513 2.30421 2.31235 Alpha virt. eigenvalues -- 2.32601 2.34143 2.35164 2.35810 2.37489 Alpha virt. eigenvalues -- 2.38915 2.40063 2.40317 2.41317 2.42403 Alpha virt. eigenvalues -- 2.44813 2.47136 2.48017 2.48783 2.50614 Alpha virt. eigenvalues -- 2.52936 2.54168 2.55126 2.56240 2.56663 Alpha virt. eigenvalues -- 2.58327 2.59315 2.62071 2.63258 2.65457 Alpha virt. eigenvalues -- 2.67470 2.67959 2.68308 2.71731 2.72076 Alpha virt. eigenvalues -- 2.74116 2.75255 2.76830 2.79483 2.81174 Alpha virt. eigenvalues -- 2.82548 2.84547 2.87724 2.89532 2.93748 Alpha virt. eigenvalues -- 2.94361 2.96092 2.97089 2.98598 2.99587 Alpha virt. eigenvalues -- 3.01385 3.03706 3.04876 3.08131 3.09837 Alpha virt. eigenvalues -- 3.10202 3.14927 3.16516 3.18486 3.21189 Alpha virt. eigenvalues -- 3.22920 3.23759 3.24199 3.26489 3.28316 Alpha virt. eigenvalues -- 3.29649 3.31561 3.32434 3.34367 3.35298 Alpha virt. eigenvalues -- 3.36384 3.38320 3.38623 3.40755 3.41522 Alpha virt. eigenvalues -- 3.43514 3.43915 3.46248 3.46425 3.48165 Alpha virt. eigenvalues -- 3.48524 3.49987 3.50605 3.51578 3.52718 Alpha virt. eigenvalues -- 3.54884 3.55274 3.55891 3.56478 3.57483 Alpha virt. eigenvalues -- 3.58766 3.59949 3.61299 3.61992 3.63010 Alpha virt. eigenvalues -- 3.63633 3.65372 3.66265 3.67995 3.68639 Alpha virt. eigenvalues -- 3.70019 3.71091 3.71565 3.72975 3.73312 Alpha virt. eigenvalues -- 3.73938 3.76045 3.76639 3.77619 3.78957 Alpha virt. eigenvalues -- 3.80931 3.81290 3.82453 3.82767 3.84001 Alpha virt. eigenvalues -- 3.86099 3.87067 3.87898 3.90498 3.90939 Alpha virt. eigenvalues -- 3.92153 3.93551 3.94556 3.95635 3.96714 Alpha virt. eigenvalues -- 3.97913 3.99267 4.00924 4.02203 4.02802 Alpha virt. eigenvalues -- 4.03387 4.04692 4.05442 4.05793 4.07185 Alpha virt. eigenvalues -- 4.09251 4.09870 4.10964 4.12353 4.14187 Alpha virt. eigenvalues -- 4.14291 4.16090 4.16743 4.17529 4.18949 Alpha virt. eigenvalues -- 4.20665 4.22141 4.22700 4.23448 4.26092 Alpha virt. eigenvalues -- 4.26923 4.28064 4.29127 4.29620 4.31864 Alpha virt. eigenvalues -- 4.33509 4.34859 4.36661 4.38414 4.39879 Alpha virt. eigenvalues -- 4.40779 4.42325 4.44284 4.45684 4.45817 Alpha virt. eigenvalues -- 4.47120 4.48102 4.50177 4.51316 4.53951 Alpha virt. eigenvalues -- 4.54594 4.56019 4.57803 4.58888 4.60572 Alpha virt. eigenvalues -- 4.61396 4.62630 4.62719 4.64204 4.66016 Alpha virt. eigenvalues -- 4.67788 4.68444 4.69529 4.69903 4.71515 Alpha virt. eigenvalues -- 4.72989 4.76191 4.77208 4.78608 4.79865 Alpha virt. eigenvalues -- 4.81843 4.82306 4.83979 4.85201 4.86888 Alpha virt. eigenvalues -- 4.90098 4.92187 4.93668 4.94125 4.95458 Alpha virt. eigenvalues -- 4.97011 4.98732 4.99886 5.01182 5.02741 Alpha virt. eigenvalues -- 5.03424 5.05090 5.06111 5.07657 5.08718 Alpha virt. eigenvalues -- 5.10872 5.12255 5.13757 5.14896 5.16389 Alpha virt. eigenvalues -- 5.16924 5.18323 5.19515 5.19881 5.20252 Alpha virt. eigenvalues -- 5.23194 5.25202 5.26004 5.26868 5.28478 Alpha virt. eigenvalues -- 5.29571 5.30552 5.30936 5.32334 5.33047 Alpha virt. eigenvalues -- 5.33986 5.36268 5.38014 5.39000 5.43834 Alpha virt. eigenvalues -- 5.44808 5.46799 5.49192 5.52287 5.53764 Alpha virt. eigenvalues -- 5.55600 5.56782 5.58029 5.61044 5.61362 Alpha virt. eigenvalues -- 5.64605 5.67696 5.68809 5.71450 5.77769 Alpha virt. eigenvalues -- 5.84354 5.85418 5.86976 5.87095 5.88052 Alpha virt. eigenvalues -- 5.89521 5.93194 5.95445 5.96483 5.97679 Alpha virt. eigenvalues -- 5.98899 6.02615 6.07599 6.09326 6.11834 Alpha virt. eigenvalues -- 6.12531 6.19704 6.33297 6.36547 6.38354 Alpha virt. eigenvalues -- 6.44053 6.47961 6.51939 6.53761 6.53996 Alpha virt. eigenvalues -- 6.58345 6.59617 6.60110 6.61319 6.62785 Alpha virt. eigenvalues -- 6.67842 6.69778 6.71965 6.74932 6.76206 Alpha virt. eigenvalues -- 6.78614 6.81263 6.82277 6.83270 6.87779 Alpha virt. eigenvalues -- 6.96792 7.00627 7.06337 7.06616 7.08967 Alpha virt. eigenvalues -- 7.09209 7.12987 7.15297 7.18432 7.23866 Alpha virt. eigenvalues -- 7.27974 7.33257 7.39143 7.45252 7.53189 Alpha virt. eigenvalues -- 7.57840 7.62314 7.72053 7.79127 7.89980 Alpha virt. eigenvalues -- 8.25358 8.42021 15.24428 15.55153 15.99003 Alpha virt. eigenvalues -- 17.43256 17.73719 17.80735 17.94843 18.27025 Alpha virt. eigenvalues -- 19.47053 Beta occ. eigenvalues -- -19.30458 -19.29772 -19.28424 -10.36401 -10.34414 Beta occ. eigenvalues -- -10.30124 -10.29274 -10.28512 -10.28221 -1.22833 Beta occ. eigenvalues -- -1.09882 -1.01219 -0.89231 -0.85659 -0.80507 Beta occ. eigenvalues -- -0.79705 -0.69825 -0.64498 -0.62998 -0.57593 Beta occ. eigenvalues -- -0.56681 -0.56038 -0.53417 -0.52262 -0.50748 Beta occ. eigenvalues -- -0.49508 -0.49086 -0.47631 -0.46103 -0.45813 Beta occ. eigenvalues -- -0.45569 -0.43713 -0.43112 -0.37490 -0.35760 Beta occ. eigenvalues -- -0.35057 Beta virt. eigenvalues -- -0.07585 0.02623 0.03419 0.03607 0.04342 Beta virt. eigenvalues -- 0.05171 0.05322 0.05904 0.06015 0.06386 Beta virt. eigenvalues -- 0.07502 0.07703 0.08036 0.09685 0.10457 Beta virt. eigenvalues -- 0.10705 0.10983 0.11021 0.11784 0.11965 Beta virt. eigenvalues -- 0.12449 0.12842 0.13366 0.13601 0.13956 Beta virt. eigenvalues -- 0.14152 0.14475 0.14982 0.15404 0.15763 Beta virt. eigenvalues -- 0.16319 0.16906 0.17682 0.17973 0.18356 Beta virt. eigenvalues -- 0.18814 0.19678 0.20204 0.20893 0.21718 Beta virt. eigenvalues -- 0.22122 0.22453 0.22708 0.23465 0.24160 Beta virt. eigenvalues -- 0.24339 0.24527 0.25315 0.25738 0.26012 Beta virt. eigenvalues -- 0.26659 0.27087 0.27378 0.27778 0.27988 Beta virt. eigenvalues -- 0.28824 0.29194 0.29706 0.29952 0.30275 Beta virt. eigenvalues -- 0.31252 0.31524 0.31908 0.32619 0.33300 Beta virt. eigenvalues -- 0.33653 0.34203 0.34446 0.34782 0.35561 Beta virt. eigenvalues -- 0.35658 0.35948 0.37082 0.37414 0.37645 Beta virt. eigenvalues -- 0.38479 0.39091 0.39328 0.39601 0.40049 Beta virt. eigenvalues -- 0.40480 0.40669 0.41395 0.41693 0.41792 Beta virt. eigenvalues -- 0.42395 0.42578 0.43197 0.43383 0.43922 Beta virt. eigenvalues -- 0.44056 0.44846 0.45230 0.45281 0.45921 Beta virt. eigenvalues -- 0.46397 0.46634 0.47121 0.47514 0.47917 Beta virt. eigenvalues -- 0.48163 0.48571 0.49521 0.49802 0.50264 Beta virt. eigenvalues -- 0.50929 0.51472 0.52317 0.52518 0.52723 Beta virt. eigenvalues -- 0.53304 0.53564 0.54537 0.54974 0.55746 Beta virt. eigenvalues -- 0.56307 0.57237 0.57823 0.58076 0.58436 Beta virt. eigenvalues -- 0.59385 0.59469 0.60226 0.60503 0.61096 Beta virt. eigenvalues -- 0.61704 0.61975 0.62787 0.62988 0.63412 Beta virt. eigenvalues -- 0.64159 0.64808 0.65901 0.66581 0.67525 Beta virt. eigenvalues -- 0.67940 0.68527 0.69214 0.70330 0.71352 Beta virt. eigenvalues -- 0.71815 0.72117 0.72929 0.73213 0.74289 Beta virt. eigenvalues -- 0.74791 0.75285 0.75646 0.76637 0.76897 Beta virt. eigenvalues -- 0.78714 0.78845 0.79449 0.80042 0.80520 Beta virt. eigenvalues -- 0.81040 0.81864 0.82263 0.82898 0.83556 Beta virt. eigenvalues -- 0.83805 0.84131 0.85097 0.85847 0.86137 Beta virt. eigenvalues -- 0.87099 0.87334 0.87884 0.88527 0.89525 Beta virt. eigenvalues -- 0.90097 0.90750 0.91200 0.91376 0.92352 Beta virt. eigenvalues -- 0.92683 0.93001 0.93490 0.94954 0.95223 Beta virt. eigenvalues -- 0.95801 0.96456 0.96765 0.97133 0.97872 Beta virt. eigenvalues -- 0.98598 0.98852 1.00326 1.00561 1.01121 Beta virt. eigenvalues -- 1.01530 1.02749 1.03112 1.03405 1.04367 Beta virt. eigenvalues -- 1.04403 1.05184 1.06213 1.06429 1.07109 Beta virt. eigenvalues -- 1.07879 1.08648 1.08953 1.09652 1.10062 Beta virt. eigenvalues -- 1.10837 1.11465 1.11955 1.12703 1.13486 Beta virt. eigenvalues -- 1.14280 1.14949 1.15813 1.16402 1.17156 Beta virt. eigenvalues -- 1.17746 1.17757 1.18183 1.19057 1.19850 Beta virt. eigenvalues -- 1.20360 1.20960 1.21716 1.22297 1.23069 Beta virt. eigenvalues -- 1.23409 1.23864 1.24972 1.26666 1.27127 Beta virt. eigenvalues -- 1.28205 1.28594 1.29472 1.30253 1.30676 Beta virt. eigenvalues -- 1.32670 1.33440 1.33535 1.33927 1.34744 Beta virt. eigenvalues -- 1.35290 1.35963 1.36358 1.37573 1.37935 Beta virt. eigenvalues -- 1.39229 1.39495 1.40102 1.40392 1.40978 Beta virt. eigenvalues -- 1.41898 1.42603 1.43219 1.43991 1.44065 Beta virt. eigenvalues -- 1.46420 1.46788 1.47093 1.47806 1.47971 Beta virt. eigenvalues -- 1.48770 1.50066 1.50572 1.51463 1.52218 Beta virt. eigenvalues -- 1.53743 1.54692 1.55777 1.56275 1.56527 Beta virt. eigenvalues -- 1.57185 1.57497 1.57889 1.58057 1.58749 Beta virt. eigenvalues -- 1.59661 1.60291 1.60738 1.61018 1.61869 Beta virt. eigenvalues -- 1.62115 1.62720 1.63818 1.63991 1.64778 Beta virt. eigenvalues -- 1.65055 1.65852 1.66972 1.67181 1.67681 Beta virt. eigenvalues -- 1.68167 1.69626 1.69674 1.71192 1.71308 Beta virt. eigenvalues -- 1.72553 1.73676 1.74425 1.75047 1.76407 Beta virt. eigenvalues -- 1.77356 1.77398 1.78034 1.78666 1.79396 Beta virt. eigenvalues -- 1.79681 1.80553 1.80630 1.82125 1.83081 Beta virt. eigenvalues -- 1.83598 1.85367 1.85651 1.85726 1.86781 Beta virt. eigenvalues -- 1.87448 1.88707 1.88833 1.90125 1.91255 Beta virt. eigenvalues -- 1.92553 1.93754 1.94399 1.95164 1.95900 Beta virt. eigenvalues -- 1.97196 1.98038 1.98709 1.99510 2.01872 Beta virt. eigenvalues -- 2.02088 2.03063 2.03969 2.04452 2.05800 Beta virt. eigenvalues -- 2.06105 2.07119 2.08614 2.09699 2.10234 Beta virt. eigenvalues -- 2.11531 2.11958 2.12738 2.13709 2.15491 Beta virt. eigenvalues -- 2.15922 2.16561 2.17739 2.17969 2.18832 Beta virt. eigenvalues -- 2.18919 2.20746 2.21920 2.22708 2.23876 Beta virt. eigenvalues -- 2.24467 2.26672 2.27202 2.29041 2.30584 Beta virt. eigenvalues -- 2.31542 2.32777 2.34328 2.35519 2.36011 Beta virt. eigenvalues -- 2.37697 2.39149 2.40167 2.40412 2.41444 Beta virt. eigenvalues -- 2.42612 2.45109 2.47361 2.48129 2.49002 Beta virt. eigenvalues -- 2.50798 2.53248 2.54369 2.55408 2.56500 Beta virt. eigenvalues -- 2.57152 2.58515 2.59710 2.62637 2.64037 Beta virt. eigenvalues -- 2.65844 2.68022 2.68222 2.68857 2.72332 Beta virt. eigenvalues -- 2.72521 2.74423 2.75824 2.77133 2.79711 Beta virt. eigenvalues -- 2.81512 2.82934 2.85014 2.88368 2.90100 Beta virt. eigenvalues -- 2.94204 2.94642 2.96529 2.97440 2.99016 Beta virt. eigenvalues -- 2.99809 3.02162 3.04325 3.05235 3.08323 Beta virt. eigenvalues -- 3.10075 3.10673 3.15352 3.16728 3.18566 Beta virt. eigenvalues -- 3.21293 3.23067 3.23847 3.24397 3.26691 Beta virt. eigenvalues -- 3.28489 3.29760 3.31721 3.32595 3.34471 Beta virt. eigenvalues -- 3.35488 3.36587 3.38436 3.38767 3.40982 Beta virt. eigenvalues -- 3.41653 3.43621 3.44010 3.46316 3.46530 Beta virt. eigenvalues -- 3.48255 3.48626 3.50112 3.50739 3.51654 Beta virt. eigenvalues -- 3.52839 3.54989 3.55404 3.56043 3.56556 Beta virt. eigenvalues -- 3.57596 3.58891 3.60050 3.61560 3.62099 Beta virt. eigenvalues -- 3.63102 3.63705 3.65500 3.66351 3.68181 Beta virt. eigenvalues -- 3.68712 3.70130 3.71256 3.71666 3.73179 Beta virt. eigenvalues -- 3.73465 3.74036 3.76144 3.76768 3.77814 Beta virt. eigenvalues -- 3.79165 3.81027 3.81377 3.82646 3.82844 Beta virt. eigenvalues -- 3.84104 3.86314 3.87191 3.88031 3.90566 Beta virt. eigenvalues -- 3.91022 3.92236 3.93724 3.94707 3.95832 Beta virt. eigenvalues -- 3.96903 3.98092 3.99332 4.01039 4.02312 Beta virt. eigenvalues -- 4.02931 4.03499 4.04799 4.05535 4.05927 Beta virt. eigenvalues -- 4.07313 4.09338 4.09961 4.11074 4.12503 Beta virt. eigenvalues -- 4.14384 4.14419 4.16226 4.16877 4.17625 Beta virt. eigenvalues -- 4.19043 4.20922 4.22184 4.22822 4.23653 Beta virt. eigenvalues -- 4.26527 4.27052 4.28139 4.29383 4.29675 Beta virt. eigenvalues -- 4.31982 4.33921 4.35017 4.37033 4.38585 Beta virt. eigenvalues -- 4.39962 4.41030 4.42521 4.44359 4.45894 Beta virt. eigenvalues -- 4.45912 4.47272 4.48171 4.50382 4.51398 Beta virt. eigenvalues -- 4.54040 4.54800 4.56197 4.57850 4.58968 Beta virt. eigenvalues -- 4.60717 4.61487 4.62716 4.62983 4.64298 Beta virt. eigenvalues -- 4.66087 4.67827 4.68700 4.69578 4.70062 Beta virt. eigenvalues -- 4.71604 4.73044 4.76272 4.77304 4.78710 Beta virt. eigenvalues -- 4.80087 4.81968 4.82402 4.84047 4.85393 Beta virt. eigenvalues -- 4.86973 4.90356 4.92278 4.93962 4.94213 Beta virt. eigenvalues -- 4.95604 4.97253 4.98805 5.00052 5.01672 Beta virt. eigenvalues -- 5.03393 5.03637 5.05153 5.06574 5.07755 Beta virt. eigenvalues -- 5.08802 5.11030 5.12446 5.13850 5.14955 Beta virt. eigenvalues -- 5.16470 5.17120 5.18472 5.19654 5.19989 Beta virt. eigenvalues -- 5.20557 5.23320 5.25475 5.26105 5.26983 Beta virt. eigenvalues -- 5.28647 5.29948 5.31010 5.31409 5.32470 Beta virt. eigenvalues -- 5.33118 5.34161 5.36357 5.38301 5.39539 Beta virt. eigenvalues -- 5.44080 5.44925 5.46984 5.49397 5.52539 Beta virt. eigenvalues -- 5.53971 5.55738 5.56823 5.58368 5.61169 Beta virt. eigenvalues -- 5.61521 5.64743 5.67769 5.68858 5.71535 Beta virt. eigenvalues -- 5.77876 5.84419 5.85492 5.87062 5.87192 Beta virt. eigenvalues -- 5.88199 5.89691 5.93251 5.95629 5.96626 Beta virt. eigenvalues -- 5.97743 5.99179 6.02692 6.07758 6.10305 Beta virt. eigenvalues -- 6.12622 6.13080 6.20074 6.33451 6.36719 Beta virt. eigenvalues -- 6.38793 6.46000 6.48132 6.52801 6.54137 Beta virt. eigenvalues -- 6.55329 6.58727 6.59943 6.61515 6.62479 Beta virt. eigenvalues -- 6.63853 6.68673 6.70478 6.73839 6.75325 Beta virt. eigenvalues -- 6.78067 6.79956 6.82801 6.84160 6.85458 Beta virt. eigenvalues -- 6.90225 6.97190 7.00801 7.06758 7.07403 Beta virt. eigenvalues -- 7.09968 7.11224 7.13870 7.19036 7.23446 Beta virt. eigenvalues -- 7.25668 7.30723 7.34786 7.39389 7.46050 Beta virt. eigenvalues -- 7.55534 7.60162 7.66743 7.72647 7.79306 Beta virt. eigenvalues -- 7.90829 8.25528 8.42070 15.24651 15.57552 Beta virt. eigenvalues -- 15.99388 17.43349 17.73813 17.80821 17.95042 Beta virt. eigenvalues -- 18.27063 19.47153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.858316 0.454485 0.480658 0.420557 -0.610025 0.033070 2 H 0.454485 0.379370 -0.011751 -0.010476 -0.076213 0.017148 3 H 0.480658 -0.011751 0.444379 -0.011997 -0.091945 -0.026629 4 H 0.420557 -0.010476 -0.011997 0.424233 -0.049130 -0.001851 5 C -0.610025 -0.076213 -0.091945 -0.049130 6.521823 -0.336179 6 C 0.033070 0.017148 -0.026629 -0.001851 -0.336179 6.527567 7 H -0.022849 -0.016901 0.011082 -0.002593 0.031628 0.145608 8 H -0.104536 0.006677 -0.054661 -0.003786 -0.172426 0.485356 9 C -0.021564 -0.000841 0.006971 -0.001867 -0.032496 -0.134795 10 H 0.001206 0.002293 -0.001275 -0.000414 -0.017300 -0.039859 11 C -0.008615 -0.001794 0.000731 0.000078 -0.008189 0.030752 12 H -0.000865 0.000350 -0.000470 0.000047 0.003282 0.008810 13 H 0.000634 -0.000091 0.000184 0.000011 -0.003577 0.004890 14 H -0.001684 -0.000529 0.000167 -0.000025 0.005582 -0.016769 15 C -0.097755 -0.017339 0.000912 -0.037340 -0.379698 -0.145346 16 H 0.014598 0.001674 -0.000171 -0.003086 -0.138441 -0.046075 17 H -0.023443 -0.000969 -0.004451 0.000866 0.081195 -0.005016 18 H -0.046266 -0.007148 0.002346 -0.016763 -0.053014 0.000925 19 O 0.061879 -0.001639 0.025192 0.013343 -0.937691 0.195317 20 O -0.007035 -0.000856 -0.000666 0.001141 0.018365 0.162666 21 O 0.002362 -0.000140 0.001574 -0.000749 0.011293 -0.055084 22 H 0.000377 0.000723 -0.001015 -0.000755 -0.019747 0.043765 7 8 9 10 11 12 1 C -0.022849 -0.104536 -0.021564 0.001206 -0.008615 -0.000865 2 H -0.016901 0.006677 -0.000841 0.002293 -0.001794 0.000350 3 H 0.011082 -0.054661 0.006971 -0.001275 0.000731 -0.000470 4 H -0.002593 -0.003786 -0.001867 -0.000414 0.000078 0.000047 5 C 0.031628 -0.172426 -0.032496 -0.017300 -0.008189 0.003282 6 C 0.145608 0.485356 -0.134795 -0.039859 0.030752 0.008810 7 H 0.603937 -0.137692 0.024876 -0.015912 0.027962 -0.018039 8 H -0.137692 0.789008 -0.130188 0.058777 -0.110590 0.009187 9 C 0.024876 -0.130188 6.088495 0.395831 -0.448829 0.015204 10 H -0.015912 0.058777 0.395831 0.651655 -0.198550 0.004404 11 C 0.027962 -0.110590 -0.448829 -0.198550 6.573350 0.370317 12 H -0.018039 0.009187 0.015204 0.004404 0.370317 0.371276 13 H -0.000355 -0.013083 -0.075410 -0.041645 0.458566 -0.015774 14 H 0.013398 -0.035981 -0.064835 -0.020675 0.450845 -0.008341 15 C 0.026429 0.031802 -0.028076 -0.015012 -0.009761 0.001864 16 H 0.001717 0.003459 -0.024304 -0.009227 -0.001979 0.001066 17 H -0.012839 0.006822 -0.006190 -0.003867 0.000385 0.000807 18 H 0.005544 0.001121 0.014927 0.002578 -0.000275 -0.000335 19 O -0.003531 0.007111 0.002752 0.006030 -0.001649 0.000068 20 O -0.006603 0.010796 -0.331628 -0.093172 0.099079 -0.012734 21 O -0.001697 -0.006554 0.025230 -0.030312 -0.006846 0.001390 22 H -0.004087 0.008023 -0.039942 0.010046 0.001809 0.000296 13 14 15 16 17 18 1 C 0.000634 -0.001684 -0.097755 0.014598 -0.023443 -0.046266 2 H -0.000091 -0.000529 -0.017339 0.001674 -0.000969 -0.007148 3 H 0.000184 0.000167 0.000912 -0.000171 -0.004451 0.002346 4 H 0.000011 -0.000025 -0.037340 -0.003086 0.000866 -0.016763 5 C -0.003577 0.005582 -0.379698 -0.138441 0.081195 -0.053014 6 C 0.004890 -0.016769 -0.145346 -0.046075 -0.005016 0.000925 7 H -0.000355 0.013398 0.026429 0.001717 -0.012839 0.005544 8 H -0.013083 -0.035981 0.031802 0.003459 0.006822 0.001121 9 C -0.075410 -0.064835 -0.028076 -0.024304 -0.006190 0.014927 10 H -0.041645 -0.020675 -0.015012 -0.009227 -0.003867 0.002578 11 C 0.458566 0.450845 -0.009761 -0.001979 0.000385 -0.000275 12 H -0.015774 -0.008341 0.001864 0.001066 0.000807 -0.000335 13 H 0.407805 0.004532 -0.000705 -0.000464 0.000045 0.000019 14 H 0.004532 0.397939 -0.000150 -0.000358 -0.000301 0.000126 15 C -0.000705 -0.000150 6.613978 0.442870 0.318957 0.502090 16 H -0.000464 -0.000358 0.442870 0.418745 -0.021196 -0.016616 17 H 0.000045 -0.000301 0.318957 -0.021196 0.374265 -0.005984 18 H 0.000019 0.000126 0.502090 -0.016616 -0.005984 0.434796 19 O 0.000266 -0.000785 0.139828 0.050162 -0.010719 -0.012481 20 O 0.039657 0.024251 0.016303 -0.001111 0.001650 -0.001818 21 O -0.006205 -0.002781 -0.006514 -0.006216 0.001311 0.004771 22 H -0.000755 -0.000581 -0.006713 -0.003748 -0.000016 -0.001435 19 20 21 22 1 C 0.061879 -0.007035 0.002362 0.000377 2 H -0.001639 -0.000856 -0.000140 0.000723 3 H 0.025192 -0.000666 0.001574 -0.001015 4 H 0.013343 0.001141 -0.000749 -0.000755 5 C -0.937691 0.018365 0.011293 -0.019747 6 C 0.195317 0.162666 -0.055084 0.043765 7 H -0.003531 -0.006603 -0.001697 -0.004087 8 H 0.007111 0.010796 -0.006554 0.008023 9 C 0.002752 -0.331628 0.025230 -0.039942 10 H 0.006030 -0.093172 -0.030312 0.010046 11 C -0.001649 0.099079 -0.006846 0.001809 12 H 0.000068 -0.012734 0.001390 0.000296 13 H 0.000266 0.039657 -0.006205 -0.000755 14 H -0.000785 0.024251 -0.002781 -0.000581 15 C 0.139828 0.016303 -0.006514 -0.006713 16 H 0.050162 -0.001111 -0.006216 -0.003748 17 H -0.010719 0.001650 0.001311 -0.000016 18 H -0.012481 -0.001818 0.004771 -0.001435 19 O 9.430886 -0.004534 -0.020902 0.018763 20 O -0.004534 8.809658 -0.219947 0.031922 21 O -0.020902 -0.219947 8.548231 0.171136 22 H 0.018763 0.031922 0.171136 0.574838 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.129137 -0.003028 0.012667 0.008227 -0.026186 -0.004551 2 H -0.003028 0.012994 -0.006143 -0.001160 0.021216 -0.011237 3 H 0.012667 -0.006143 0.009180 0.003291 -0.025630 0.007985 4 H 0.008227 -0.001160 0.003291 -0.001312 -0.005890 0.002015 5 C -0.026186 0.021216 -0.025630 -0.005890 0.095042 -0.000867 6 C -0.004551 -0.011237 0.007985 0.002015 -0.000867 0.007061 7 H 0.003504 -0.005510 0.003446 0.000533 -0.007012 0.017947 8 H -0.004142 0.002511 -0.005921 -0.000972 -0.000062 -0.010295 9 C -0.000864 0.001861 -0.000468 -0.000321 0.003849 -0.008879 10 H 0.000105 -0.000169 0.000064 0.000078 -0.000702 0.001533 11 C -0.000236 0.000316 -0.000201 -0.000042 0.000036 -0.000041 12 H -0.000138 0.000207 -0.000124 -0.000030 0.000196 -0.000222 13 H -0.000001 -0.000048 0.000027 0.000006 0.000515 0.000081 14 H -0.000027 0.000046 -0.000016 -0.000003 -0.000137 0.000015 15 C 0.008481 0.009264 -0.002770 -0.003811 -0.003625 0.003989 16 H 0.001183 0.002655 -0.000849 -0.000931 -0.014507 -0.010314 17 H -0.000114 -0.003530 0.000733 0.000591 0.011918 0.007738 18 H -0.003820 0.000039 -0.000536 -0.000875 -0.009334 0.000326 19 O 0.004883 -0.010074 0.012437 0.002963 -0.176913 0.014367 20 O 0.000086 -0.000093 0.000041 0.000021 0.002023 0.001473 21 O 0.000199 -0.000173 0.000106 0.000046 0.001610 0.001369 22 H -0.000278 0.000128 -0.000240 -0.000034 -0.002199 0.000622 7 8 9 10 11 12 1 C 0.003504 -0.004142 -0.000864 0.000105 -0.000236 -0.000138 2 H -0.005510 0.002511 0.001861 -0.000169 0.000316 0.000207 3 H 0.003446 -0.005921 -0.000468 0.000064 -0.000201 -0.000124 4 H 0.000533 -0.000972 -0.000321 0.000078 -0.000042 -0.000030 5 C -0.007012 -0.000062 0.003849 -0.000702 0.000036 0.000196 6 C 0.017947 -0.010295 -0.008879 0.001533 -0.000041 -0.000222 7 H 0.011843 -0.009878 0.000636 -0.001120 -0.000879 -0.001588 8 H -0.009878 0.024383 -0.004232 0.001250 0.000513 0.000730 9 C 0.000636 -0.004232 0.007530 -0.002225 -0.000689 -0.000991 10 H -0.001120 0.001250 -0.002225 0.003824 -0.001287 0.000400 11 C -0.000879 0.000513 -0.000689 -0.001287 0.003339 0.001311 12 H -0.001588 0.000730 -0.000991 0.000400 0.001311 0.000957 13 H 0.001161 -0.000467 0.001191 -0.000643 -0.002452 -0.001237 14 H -0.000356 0.000575 0.000324 0.000072 -0.000032 0.000466 15 C -0.011350 0.003011 0.006557 -0.001848 0.000758 0.000477 16 H -0.005258 0.001652 0.005021 -0.000971 0.000764 0.000369 17 H 0.003009 -0.000383 -0.003491 0.000810 -0.000438 -0.000170 18 H 0.000330 0.000373 0.000243 -0.000079 0.000048 0.000012 19 O -0.000450 0.002538 -0.000685 0.001238 0.000231 0.000112 20 O 0.000001 0.000061 -0.000330 -0.000292 -0.001529 -0.000504 21 O 0.000645 -0.000514 -0.000251 -0.000088 0.001223 0.000037 22 H -0.000152 0.000927 -0.001343 -0.000145 -0.000473 -0.000021 13 14 15 16 17 18 1 C -0.000001 -0.000027 0.008481 0.001183 -0.000114 -0.003820 2 H -0.000048 0.000046 0.009264 0.002655 -0.003530 0.000039 3 H 0.000027 -0.000016 -0.002770 -0.000849 0.000733 -0.000536 4 H 0.000006 -0.000003 -0.003811 -0.000931 0.000591 -0.000875 5 C 0.000515 -0.000137 -0.003625 -0.014507 0.011918 -0.009334 6 C 0.000081 0.000015 0.003989 -0.010314 0.007738 0.000326 7 H 0.001161 -0.000356 -0.011350 -0.005258 0.003009 0.000330 8 H -0.000467 0.000575 0.003011 0.001652 -0.000383 0.000373 9 C 0.001191 0.000324 0.006557 0.005021 -0.003491 0.000243 10 H -0.000643 0.000072 -0.001848 -0.000971 0.000810 -0.000079 11 C -0.002452 -0.000032 0.000758 0.000764 -0.000438 0.000048 12 H -0.001237 0.000466 0.000477 0.000369 -0.000170 0.000012 13 H 0.001967 -0.000751 -0.000114 -0.000130 0.000023 0.000003 14 H -0.000751 -0.000122 -0.000009 0.000017 -0.000022 0.000003 15 C -0.000114 -0.000009 0.021415 0.014838 -0.013967 0.002979 16 H -0.000130 0.000017 0.014838 0.019910 -0.011427 0.001267 17 H 0.000023 -0.000022 -0.013967 -0.011427 0.009742 0.001035 18 H 0.000003 0.000003 0.002979 0.001267 0.001035 0.001886 19 O -0.000214 0.000091 -0.000459 0.006457 -0.002918 0.006346 20 O 0.001128 -0.000112 -0.001028 -0.001034 0.000229 0.000009 21 O -0.000160 0.000139 -0.000535 -0.001288 0.000314 0.000077 22 H 0.000045 -0.000068 0.000129 0.000196 0.000013 -0.000151 19 20 21 22 1 C 0.004883 0.000086 0.000199 -0.000278 2 H -0.010074 -0.000093 -0.000173 0.000128 3 H 0.012437 0.000041 0.000106 -0.000240 4 H 0.002963 0.000021 0.000046 -0.000034 5 C -0.176913 0.002023 0.001610 -0.002199 6 C 0.014367 0.001473 0.001369 0.000622 7 H -0.000450 0.000001 0.000645 -0.000152 8 H 0.002538 0.000061 -0.000514 0.000927 9 C -0.000685 -0.000330 -0.000251 -0.001343 10 H 0.001238 -0.000292 -0.000088 -0.000145 11 C 0.000231 -0.001529 0.001223 -0.000473 12 H 0.000112 -0.000504 0.000037 -0.000021 13 H -0.000214 0.001128 -0.000160 0.000045 14 H 0.000091 -0.000112 0.000139 -0.000068 15 C -0.000459 -0.001028 -0.000535 0.000129 16 H 0.006457 -0.001034 -0.001288 0.000196 17 H -0.002918 0.000229 0.000314 0.000013 18 H 0.006346 0.000009 0.000077 -0.000151 19 O 1.042216 -0.002576 -0.010034 0.006912 20 O -0.002576 0.003113 -0.001948 -0.000077 21 O -0.010034 -0.001948 0.040148 0.004376 22 H 0.006912 -0.000077 0.004376 -0.010463 Mulliken charges and spin densities: 1 2 1 C -1.383503 0.125089 2 H 0.283967 0.010069 3 H 0.230837 0.007077 4 H 0.280557 0.002388 5 C 2.252902 -0.136662 6 C -0.848269 0.020116 7 H 0.350916 -0.000500 8 H 0.351358 0.001657 9 C 0.766679 0.002444 10 H 0.354400 -0.000195 11 C -1.216796 0.000238 12 H 0.268189 0.000250 13 H 0.241456 -0.000073 14 H 0.256956 0.000093 15 C -1.350625 0.032384 16 H 0.338700 0.007621 17 H 0.308689 -0.000306 18 H 0.192893 0.000182 19 O -0.957667 0.896468 20 O -0.535384 -0.001339 21 O -0.403350 0.035296 22 H 0.217096 -0.002297 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.588142 0.144623 5 C 2.252902 -0.136662 6 C -0.145995 0.021272 9 C 1.121079 0.002249 11 C -0.450195 0.000509 15 C -0.510343 0.039881 19 O -0.957667 0.896468 20 O -0.535384 -0.001339 21 O -0.186254 0.032999 APT charges: 1 1 C 0.108889 2 H 0.000778 3 H 0.001585 4 H -0.001265 5 C 0.078559 6 C 0.009083 7 H -0.019238 8 H -0.014262 9 C 0.411957 10 H -0.038149 11 C 0.020636 12 H -0.002049 13 H -0.004464 14 H 0.000716 15 C 0.043046 16 H 0.015635 17 H -0.016914 18 H 0.000796 19 O -0.208752 20 O -0.303848 21 O -0.358216 22 H 0.275475 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.109987 5 C 0.078559 6 C -0.024417 9 C 0.373808 11 C 0.014839 15 C 0.042564 19 O -0.208752 20 O -0.303848 21 O -0.082741 Electronic spatial extent (au): = 1353.1713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8769 Y= -3.3055 Z= 0.7225 Tot= 3.8693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4978 YY= -57.8236 ZZ= -55.4443 XY= 2.0517 XZ= -0.4369 YZ= -0.1172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0907 YY= -1.2351 ZZ= 1.1443 XY= 2.0517 XZ= -0.4369 YZ= -0.1172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3685 YYY= 8.1366 ZZZ= -4.5434 XYY= 2.3754 XXY= -7.5291 XXZ= 2.3955 XZZ= -1.6594 YZZ= 3.0463 YYZ= -2.2858 XYZ= 1.7179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1030.8090 YYYY= -455.6086 ZZZZ= -246.4666 XXXY= 4.4369 XXXZ= -9.9082 YYYX= -2.0960 YYYZ= -16.7330 ZZZX= -4.0099 ZZZY= -0.0927 XXYY= -266.9432 XXZZ= -216.7669 YYZZ= -114.8076 XXYZ= 4.5065 YYXZ= 4.4726 ZZXY= -3.0709 N-N= 5.108306860962D+02 E-N=-2.101939657273D+03 KE= 4.592960549368D+02 Exact polarizability: 102.622 1.340 91.126 1.329 1.105 80.965 Approx polarizability: 95.584 0.569 100.833 0.299 -0.987 90.634 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.07134 80.19989 28.61731 26.75180 2 H(1) 0.00797 35.61571 12.70857 11.88012 3 H(1) -0.00164 -7.32358 -2.61324 -2.44288 4 H(1) -0.00138 -6.17315 -2.20273 -2.05914 5 C(13) -0.02780 -31.24949 -11.15060 -10.42371 6 C(13) 0.00572 6.43270 2.29535 2.14572 7 H(1) -0.00017 -0.73956 -0.26389 -0.24669 8 H(1) -0.00007 -0.33390 -0.11914 -0.11138 9 C(13) 0.00152 1.70782 0.60939 0.56967 10 H(1) 0.00000 -0.01064 -0.00380 -0.00355 11 C(13) 0.00013 0.14621 0.05217 0.04877 12 H(1) 0.00001 0.02337 0.00834 0.00779 13 H(1) 0.00015 0.66832 0.23847 0.22293 14 H(1) -0.00001 -0.02590 -0.00924 -0.00864 15 C(13) 0.01538 17.29220 6.17029 5.76806 16 H(1) -0.00052 -2.31552 -0.82624 -0.77238 17 H(1) 0.00083 3.68904 1.31634 1.23053 18 H(1) -0.00032 -1.42273 -0.50766 -0.47457 19 O(17) 0.03340 -20.24856 -7.22519 -6.75419 20 O(17) 0.00043 -0.26367 -0.09409 -0.08795 21 O(17) 0.00070 -0.42509 -0.15168 -0.14180 22 H(1) -0.00192 -8.59765 -3.06786 -2.86787 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.032688 0.033841 -0.066528 2 Atom -0.006678 0.010236 -0.003558 3 Atom -0.010302 0.003727 0.006575 4 Atom 0.019810 -0.004705 -0.015105 5 Atom -0.006891 0.010422 -0.003531 6 Atom 0.003219 0.011621 -0.014840 7 Atom -0.001364 0.005450 -0.004085 8 Atom 0.000140 0.004521 -0.004661 9 Atom 0.005264 -0.001526 -0.003738 10 Atom 0.002084 -0.001812 -0.000272 11 Atom 0.002300 -0.000467 -0.001833 12 Atom 0.000581 0.000462 -0.001043 13 Atom 0.001401 -0.000426 -0.000975 14 Atom 0.001361 -0.000041 -0.001320 15 Atom -0.026068 -0.024150 0.050218 16 Atom -0.006515 -0.006487 0.013001 17 Atom -0.005814 0.001571 0.004242 18 Atom -0.000994 -0.006857 0.007851 19 Atom 0.909771 -0.971033 0.061263 20 Atom 0.024683 -0.013923 -0.010760 21 Atom 0.141610 -0.043595 -0.098015 22 Atom 0.030405 -0.014422 -0.015983 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.109241 -0.033071 0.033617 2 Atom -0.004204 -0.002018 -0.009420 3 Atom -0.009347 -0.004871 0.012055 4 Atom -0.005632 0.001320 -0.001068 5 Atom -0.017955 -0.036204 -0.010903 6 Atom 0.021268 0.001148 0.000200 7 Atom 0.004038 -0.001100 -0.002669 8 Atom 0.008399 0.003633 0.004690 9 Atom 0.005608 -0.003594 -0.002113 10 Atom 0.002362 -0.004291 -0.002299 11 Atom 0.002116 -0.000401 -0.000315 12 Atom 0.001615 -0.000593 -0.000567 13 Atom 0.001063 -0.000561 -0.000197 14 Atom 0.001806 0.000342 0.000279 15 Atom -0.001204 0.012062 -0.009552 16 Atom -0.001876 -0.003929 -0.001335 17 Atom -0.000573 0.000389 -0.005687 18 Atom 0.000162 0.009105 -0.001067 19 Atom -1.394854 -2.162707 1.143996 20 Atom 0.002284 -0.003244 -0.004714 21 Atom -0.110789 -0.040632 0.023424 22 Atom -0.022578 -0.011181 -0.004249 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0768 -10.300 -3.675 -3.436 -0.0800 -0.3613 0.9290 1 C(13) Bbb -0.0759 -10.184 -3.634 -3.397 0.7201 0.6235 0.3045 Bcc 0.1527 20.484 7.309 6.833 -0.6893 0.6933 0.2103 Baa -0.0114 -6.094 -2.175 -2.033 0.6389 0.4078 0.6524 2 H(1) Bbb -0.0040 -2.116 -0.755 -0.706 0.7581 -0.1895 -0.6240 Bcc 0.0154 8.211 2.930 2.739 -0.1308 0.8932 -0.4302 Baa -0.0150 -8.029 -2.865 -2.678 0.8739 0.4808 -0.0712 3 H(1) Bbb -0.0054 -2.906 -1.037 -0.969 0.3751 -0.5742 0.7277 Bcc 0.0205 10.934 3.902 3.647 -0.3090 0.6627 0.6821 Baa -0.0152 -8.127 -2.900 -2.711 -0.0233 0.0886 0.9958 4 H(1) Bbb -0.0059 -3.134 -1.118 -1.045 0.2175 0.9727 -0.0815 Bcc 0.0211 11.261 4.018 3.756 0.9758 -0.2147 0.0419 Baa -0.0486 -6.524 -2.328 -2.176 0.6957 0.3295 0.6383 5 C(13) Bbb 0.0163 2.190 0.782 0.731 -0.0408 0.9053 -0.4228 Bcc 0.0323 4.333 1.546 1.445 0.7172 -0.2682 -0.6432 Baa -0.0154 -2.063 -0.736 -0.688 -0.4451 0.3446 0.8265 6 C(13) Bbb -0.0137 -1.844 -0.658 -0.615 0.6313 -0.5338 0.5626 Bcc 0.0291 3.907 1.394 1.303 0.6351 0.7722 0.0201 Baa -0.0048 -2.552 -0.911 -0.851 0.0250 0.2430 0.9697 7 H(1) Bbb -0.0032 -1.724 -0.615 -0.575 0.9128 -0.4010 0.0770 Bcc 0.0080 4.276 1.526 1.426 0.4075 0.8833 -0.2319 Baa -0.0067 -3.550 -1.267 -1.184 -0.2123 -0.2382 0.9477 8 H(1) Bbb -0.0063 -3.388 -1.209 -1.130 0.7867 -0.6170 0.0212 Bcc 0.0130 6.938 2.476 2.314 0.5797 0.7501 0.3184 Baa -0.0050 -0.677 -0.242 -0.226 0.1548 0.3155 0.9362 9 C(13) Bbb -0.0047 -0.627 -0.224 -0.209 -0.5337 0.8242 -0.1895 Bcc 0.0097 1.304 0.465 0.435 0.8314 0.4703 -0.2959 Baa -0.0038 -2.001 -0.714 -0.667 0.4008 0.4549 0.7952 10 H(1) Bbb -0.0029 -1.535 -0.548 -0.512 -0.5501 0.8136 -0.1882 Bcc 0.0066 3.536 1.262 1.179 0.7327 0.3620 -0.5763 Baa -0.0019 -0.256 -0.091 -0.085 -0.0546 0.2894 0.9557 11 C(13) Bbb -0.0016 -0.213 -0.076 -0.071 -0.4812 0.8310 -0.2791 Bcc 0.0035 0.469 0.167 0.156 0.8749 0.4751 -0.0939 Baa -0.0012 -0.663 -0.237 -0.221 0.1854 0.1474 0.9715 12 H(1) Bbb -0.0011 -0.584 -0.208 -0.195 -0.6897 0.7237 0.0218 Bcc 0.0023 1.247 0.445 0.416 0.6999 0.6741 -0.2359 Baa -0.0011 -0.591 -0.211 -0.197 0.2817 -0.1665 0.9449 13 H(1) Bbb -0.0009 -0.480 -0.171 -0.160 -0.3512 0.8986 0.2630 Bcc 0.0020 1.071 0.382 0.357 0.8929 0.4060 -0.1947 Baa -0.0014 -0.737 -0.263 -0.246 0.1036 -0.3345 0.9367 14 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 -0.5636 0.7562 0.3324 Bcc 0.0026 1.412 0.504 0.471 0.8195 0.5624 0.1102 Baa -0.0280 -3.752 -1.339 -1.251 0.9814 -0.1002 -0.1637 15 C(13) Bbb -0.0253 -3.398 -1.212 -1.133 0.1185 0.9873 0.1059 Bcc 0.0533 7.149 2.551 2.385 0.1510 -0.1233 0.9808 Baa -0.0090 -4.818 -1.719 -1.607 0.7475 0.6416 0.1722 16 H(1) Bbb -0.0048 -2.549 -0.910 -0.850 -0.6379 0.7656 -0.0835 Bcc 0.0138 7.367 2.629 2.457 -0.1854 -0.0474 0.9815 Baa -0.0059 -3.126 -1.115 -1.043 0.9965 0.0834 0.0086 17 H(1) Bbb -0.0029 -1.558 -0.556 -0.520 -0.0707 0.7793 0.6226 Bcc 0.0088 4.684 1.671 1.562 0.0452 -0.6210 0.7825 Baa -0.0075 -4.003 -1.428 -1.335 -0.5409 0.7537 0.3732 18 H(1) Bbb -0.0061 -3.245 -1.158 -1.082 0.6539 0.6560 -0.3771 Bcc 0.0136 7.248 2.586 2.418 0.5290 -0.0400 0.8477 Baa -1.7193 124.405 44.391 41.497 0.6940 0.2789 0.6638 19 O(17) Bbb -1.7098 123.718 44.146 41.268 0.0879 0.8822 -0.4625 Bcc 3.4291 -248.124 -88.537 -82.765 0.7146 -0.3793 -0.5878 Baa -0.0173 1.253 0.447 0.418 0.0010 0.8116 0.5842 20 O(17) Bbb -0.0079 0.568 0.203 0.190 0.1210 -0.5800 0.8056 Bcc 0.0252 -1.821 -0.650 -0.607 0.9926 0.0699 -0.0988 Baa -0.1067 7.722 2.755 2.576 -0.0084 -0.3608 0.9326 21 O(17) Bbb -0.0940 6.802 2.427 2.269 0.4477 0.8326 0.3261 Bcc 0.2007 -14.523 -5.182 -4.844 0.8941 -0.4203 -0.1546 Baa -0.0293 -15.651 -5.585 -5.221 0.3829 0.7381 0.5556 22 H(1) Bbb -0.0118 -6.305 -2.250 -2.103 -0.0881 -0.5695 0.8173 Bcc 0.0412 21.956 7.835 7.324 0.9196 -0.3619 -0.1530 --------------------------------------------------------------------------------- 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 --- -19.2639 -8.7617 -7.3105 0.0006 0.0012 0.0013 Low frequencies --- 42.1118 108.2280 168.9395 Diagonal vibrational polarizability: 55.4982726 35.0582150 12.7049714 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 -- 39.8851 108.2050 168.9326 Red. masses -- 4.2561 2.9541 4.2411 Frc consts -- 0.0040 0.0204 0.0713 IR Inten -- 2.9745 1.6709 4.8960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.12 0.02 -0.05 0.07 -0.09 0.05 -0.06 2 1 -0.04 -0.04 -0.28 -0.04 -0.03 0.13 -0.10 0.01 -0.15 3 1 -0.06 0.23 -0.14 0.09 -0.10 0.07 -0.16 0.15 -0.07 4 1 0.01 -0.01 -0.05 0.04 -0.08 0.10 -0.05 0.00 -0.07 5 6 0.02 -0.02 0.05 0.01 0.02 -0.04 -0.02 0.05 0.06 6 6 0.00 0.03 0.01 -0.02 0.11 -0.18 -0.04 0.05 0.10 7 1 -0.02 0.02 -0.01 -0.02 0.01 -0.41 -0.01 0.06 0.12 8 1 0.00 0.05 0.01 -0.06 0.35 -0.20 -0.03 0.02 0.10 9 6 0.01 0.06 0.00 0.02 0.00 0.00 -0.08 -0.03 0.08 10 1 0.03 0.19 -0.03 0.13 -0.05 0.01 -0.15 -0.14 0.12 11 6 0.03 0.01 0.16 0.05 -0.06 0.10 -0.02 -0.05 -0.15 12 1 0.05 0.09 0.28 0.15 -0.04 0.08 -0.04 -0.11 -0.24 13 1 0.02 0.04 0.11 0.06 -0.11 0.19 -0.08 -0.14 -0.21 14 1 0.02 -0.15 0.19 -0.04 -0.07 0.11 0.11 0.08 -0.19 15 6 0.11 -0.23 0.06 -0.13 -0.03 -0.01 0.08 0.02 0.04 16 1 0.13 -0.32 0.23 -0.04 0.15 -0.12 0.03 -0.10 0.13 17 1 0.18 -0.31 -0.08 -0.42 -0.02 -0.01 0.26 0.00 0.01 18 1 0.11 -0.22 0.07 -0.04 -0.25 0.12 0.03 0.15 -0.03 19 8 0.02 0.07 0.20 0.16 0.04 0.00 -0.02 0.05 0.04 20 8 -0.03 -0.03 -0.13 -0.13 0.00 0.12 -0.11 -0.01 0.16 21 8 -0.12 0.06 -0.21 0.02 -0.01 -0.07 0.26 -0.09 -0.20 22 1 0.00 -0.06 -0.10 -0.06 -0.10 -0.18 0.11 -0.32 -0.40 4 5 6 A A A Frequencies -- 170.2255 212.6984 216.6928 Red. masses -- 3.9825 1.0877 1.0646 Frc consts -- 0.0680 0.0290 0.0295 IR Inten -- 1.6217 0.6545 0.0538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.20 0.01 -0.03 0.00 -0.02 0.01 0.00 0.02 2 1 -0.21 -0.20 0.04 0.02 0.03 0.03 -0.30 -0.21 -0.31 3 1 -0.11 -0.21 0.02 -0.08 -0.07 0.00 0.24 0.40 -0.08 4 1 0.04 -0.34 -0.03 -0.03 0.03 -0.10 0.08 -0.23 0.45 5 6 0.06 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 6 6 0.00 0.10 0.07 -0.01 0.02 0.00 0.00 0.00 -0.02 7 1 -0.03 0.10 0.09 -0.01 0.01 -0.02 -0.01 0.00 -0.01 8 1 0.01 0.07 0.08 -0.02 0.04 0.00 0.00 -0.01 -0.01 9 6 -0.05 0.04 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 10 1 -0.14 0.00 0.03 -0.03 0.01 -0.01 0.00 0.00 -0.01 11 6 0.06 -0.06 -0.15 0.03 -0.03 0.00 0.00 -0.01 0.03 12 1 0.09 -0.06 -0.15 -0.18 0.19 0.47 -0.04 0.04 0.13 13 1 -0.02 -0.17 -0.26 -0.09 0.15 -0.48 -0.02 0.04 -0.05 14 1 0.23 -0.04 -0.17 0.38 -0.48 0.06 0.04 -0.11 0.05 15 6 0.19 0.07 -0.01 -0.01 0.00 0.00 -0.02 0.02 -0.01 16 1 0.21 0.05 0.05 0.03 0.06 -0.02 -0.18 -0.20 0.04 17 1 0.29 0.08 0.01 -0.10 0.01 0.01 0.25 0.00 -0.05 18 1 0.19 0.11 -0.13 0.02 -0.08 0.02 -0.15 0.28 -0.03 19 8 0.16 -0.01 -0.02 0.00 0.01 0.00 0.02 0.00 -0.02 20 8 -0.13 0.01 0.03 0.01 0.01 -0.01 0.00 0.01 0.00 21 8 -0.22 0.06 0.04 0.03 -0.02 0.03 0.01 -0.01 0.02 22 1 -0.15 0.05 0.11 0.02 0.01 0.02 0.01 -0.01 0.02 7 8 9 A A A Frequencies -- 251.9538 275.6909 297.5670 Red. masses -- 1.2555 3.1005 2.6279 Frc consts -- 0.0470 0.1388 0.1371 IR Inten -- 0.3071 0.8670 1.4569 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.06 0.12 0.06 0.01 -0.14 -0.08 -0.02 2 1 0.26 0.15 0.29 0.07 -0.04 -0.17 -0.17 -0.06 0.02 3 1 0.02 -0.26 0.11 0.30 0.28 -0.05 -0.25 -0.12 0.00 4 1 -0.02 0.19 -0.14 0.08 0.07 0.28 -0.08 -0.15 -0.13 5 6 0.00 -0.02 -0.01 0.02 -0.08 0.00 -0.05 0.01 0.02 6 6 0.00 0.00 -0.04 0.03 -0.06 0.04 0.01 0.03 0.01 7 1 -0.03 -0.02 -0.09 -0.03 -0.05 0.10 0.00 0.03 0.01 8 1 -0.01 0.06 -0.05 0.01 -0.11 0.05 -0.01 0.03 0.01 9 6 0.00 0.01 -0.01 0.06 0.03 0.07 0.06 0.06 0.01 10 1 0.02 -0.02 0.00 0.06 -0.06 0.09 0.04 0.07 0.01 11 6 -0.01 0.02 0.00 0.08 0.04 -0.09 0.22 -0.09 0.00 12 1 -0.06 0.05 0.07 -0.03 0.04 -0.03 0.48 -0.09 -0.12 13 1 -0.02 0.07 -0.06 0.01 0.06 -0.27 0.16 -0.36 0.11 14 1 0.02 -0.05 0.01 0.27 0.03 -0.11 0.21 -0.02 -0.02 15 6 0.02 -0.05 -0.01 -0.02 -0.08 0.01 -0.12 -0.03 0.03 16 1 -0.20 -0.41 0.15 0.12 0.13 -0.07 -0.25 -0.22 0.07 17 1 0.47 -0.11 -0.11 -0.32 -0.07 0.03 0.07 -0.07 -0.02 18 1 -0.17 0.34 -0.06 0.10 -0.34 0.09 -0.22 0.16 0.08 19 8 -0.01 -0.03 -0.02 -0.11 -0.12 -0.08 -0.10 -0.02 -0.02 20 8 -0.04 0.02 0.04 -0.06 0.04 0.15 0.07 0.06 -0.01 21 8 -0.01 0.02 -0.01 -0.08 0.15 -0.08 0.04 0.08 0.00 22 1 -0.04 0.01 -0.05 -0.15 0.10 -0.17 -0.02 0.17 -0.06 10 11 12 A A A Frequencies -- 345.1074 354.7042 385.8370 Red. masses -- 3.0743 2.9945 1.7792 Frc consts -- 0.2157 0.2220 0.1561 IR Inten -- 10.2809 14.2410 74.2961 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.15 0.03 0.09 0.09 -0.09 0.00 0.00 2 1 0.18 0.09 -0.18 -0.01 0.08 0.09 -0.16 -0.03 -0.04 3 1 -0.17 0.11 -0.12 0.16 0.11 0.07 -0.18 0.05 0.01 4 1 -0.02 0.18 -0.30 -0.01 0.11 0.22 -0.01 -0.11 -0.04 5 6 0.03 0.03 0.02 -0.03 0.07 0.04 0.01 0.06 0.09 6 6 0.01 0.00 0.13 -0.04 0.08 0.03 0.05 0.03 -0.06 7 1 0.05 0.08 0.31 -0.07 0.11 0.11 0.08 -0.05 -0.25 8 1 -0.01 -0.21 0.15 0.02 0.00 0.03 0.09 0.26 -0.09 9 6 -0.03 0.01 0.06 -0.10 0.07 -0.07 0.08 -0.05 -0.01 10 1 -0.11 0.04 0.05 -0.13 0.15 -0.09 0.11 -0.07 0.00 11 6 -0.02 0.01 0.00 0.02 -0.08 0.04 -0.03 0.07 -0.01 12 1 -0.04 -0.01 -0.03 0.27 -0.03 0.01 -0.20 0.04 0.01 13 1 -0.03 0.00 -0.02 -0.01 -0.27 0.18 0.03 0.25 -0.04 14 1 0.01 0.05 -0.01 -0.09 -0.11 0.06 -0.05 0.09 -0.01 15 6 -0.17 -0.05 0.06 0.11 -0.12 0.04 0.04 0.00 0.10 16 1 -0.34 -0.20 -0.01 0.28 -0.03 0.22 0.06 -0.01 0.16 17 1 -0.13 -0.10 -0.02 -0.03 -0.19 -0.09 0.07 -0.01 0.08 18 1 -0.27 0.08 0.28 0.23 -0.35 0.04 0.04 0.00 0.08 19 8 0.24 -0.06 -0.10 -0.02 -0.06 -0.16 -0.02 -0.03 -0.06 20 8 0.00 -0.02 -0.01 -0.07 0.07 -0.10 0.03 -0.07 0.01 21 8 -0.04 -0.01 0.02 0.08 -0.08 0.08 -0.02 -0.03 0.00 22 1 -0.16 0.15 -0.07 -0.18 0.20 -0.14 -0.45 0.42 -0.38 13 14 15 A A A Frequencies -- 404.4330 446.5210 497.5029 Red. masses -- 2.7481 1.7861 2.5852 Frc consts -- 0.2648 0.2098 0.3770 IR Inten -- 1.0977 57.1163 36.3679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.11 0.03 -0.07 -0.02 -0.04 0.06 0.04 2 1 -0.25 0.03 0.28 0.00 -0.05 0.02 0.03 0.07 0.04 3 1 0.12 -0.19 0.11 0.02 -0.12 -0.01 0.05 0.07 0.03 4 1 0.01 -0.14 0.19 0.07 -0.12 -0.06 -0.11 0.16 0.12 5 6 -0.03 0.13 -0.12 0.06 -0.01 -0.04 -0.10 -0.02 -0.02 6 6 0.01 0.01 0.07 0.06 -0.06 0.02 -0.08 -0.10 -0.02 7 1 0.16 0.10 0.24 0.03 0.09 0.38 -0.01 -0.09 -0.02 8 1 -0.09 -0.21 0.11 0.16 -0.44 0.06 -0.11 -0.11 -0.02 9 6 0.03 -0.03 0.10 0.02 0.02 -0.11 -0.04 -0.08 0.01 10 1 -0.01 -0.03 0.10 0.05 0.00 -0.11 -0.03 -0.15 0.03 11 6 -0.01 0.04 -0.02 0.00 0.02 0.01 -0.07 -0.13 0.00 12 1 -0.16 -0.01 -0.04 0.03 0.06 0.07 0.03 -0.10 0.02 13 1 -0.02 0.12 -0.12 0.04 0.06 0.07 -0.09 -0.22 0.02 14 1 0.09 0.11 -0.05 -0.09 -0.07 0.04 -0.06 -0.18 0.01 15 6 -0.02 -0.13 -0.09 -0.03 0.00 -0.03 0.04 0.02 -0.07 16 1 0.01 -0.22 0.10 -0.07 0.01 -0.12 0.13 0.09 0.00 17 1 -0.08 -0.29 -0.37 -0.04 0.03 0.01 0.11 0.06 0.01 18 1 0.01 -0.25 0.05 -0.05 0.04 0.02 0.07 0.00 -0.28 19 8 0.00 0.17 -0.07 -0.03 0.07 0.08 0.11 0.01 0.06 20 8 0.08 -0.08 0.02 -0.10 0.04 0.02 0.11 0.03 0.02 21 8 -0.02 -0.01 -0.02 0.04 -0.04 0.03 0.02 0.15 -0.02 22 1 -0.01 0.00 -0.01 -0.42 0.34 -0.40 -0.36 0.51 -0.37 16 17 18 A A A Frequencies -- 508.7247 561.3424 780.9012 Red. masses -- 2.1532 3.2725 3.2067 Frc consts -- 0.3283 0.6076 1.1521 IR Inten -- 65.2537 0.7306 0.6424 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 -0.02 0.15 -0.11 -0.07 0.13 -0.07 -0.09 2 1 0.16 -0.03 -0.03 0.03 -0.11 -0.05 0.03 -0.04 -0.01 3 1 0.18 -0.02 -0.03 0.07 -0.13 -0.06 0.16 -0.14 -0.08 4 1 0.03 0.05 0.05 0.24 -0.25 -0.13 0.17 -0.13 -0.08 5 6 0.02 -0.08 -0.04 0.17 0.05 0.01 -0.07 0.07 -0.05 6 6 -0.08 0.08 0.05 0.05 0.08 0.05 -0.16 -0.16 -0.13 7 1 -0.11 -0.04 -0.22 0.09 -0.01 -0.18 -0.12 -0.08 0.06 8 1 -0.27 0.34 0.03 0.03 0.31 0.02 -0.28 -0.34 -0.10 9 6 -0.04 0.08 0.15 -0.10 -0.07 0.03 -0.03 0.02 0.05 10 1 -0.14 0.19 0.13 -0.24 -0.12 0.06 0.17 0.09 0.01 11 6 0.05 0.05 -0.01 -0.17 -0.16 0.01 0.03 0.04 0.02 12 1 0.04 -0.01 -0.12 -0.11 -0.12 0.04 0.10 0.00 -0.08 13 1 -0.04 -0.07 -0.11 -0.16 -0.18 0.07 -0.10 -0.16 -0.12 14 1 0.22 0.19 -0.06 -0.24 -0.21 0.03 0.27 0.13 -0.03 15 6 -0.02 0.01 -0.08 -0.01 0.00 0.07 0.02 0.05 0.25 16 1 -0.07 0.02 -0.18 -0.15 -0.08 -0.06 0.12 0.06 0.42 17 1 -0.01 0.06 0.02 -0.13 -0.05 -0.02 0.10 0.03 0.22 18 1 -0.05 0.07 -0.09 -0.06 0.01 0.38 0.06 0.01 0.14 19 8 -0.03 0.00 0.07 -0.11 0.06 -0.05 0.01 0.10 -0.05 20 8 0.03 -0.05 -0.07 0.07 0.04 -0.01 0.01 0.00 0.00 21 8 0.01 -0.10 0.02 0.02 0.11 -0.02 0.00 -0.02 0.00 22 1 -0.37 0.32 -0.31 0.01 0.12 -0.03 -0.01 0.01 0.00 19 20 21 A A A Frequencies -- 839.4768 889.7514 907.4724 Red. masses -- 2.6874 2.4414 1.9335 Frc consts -- 1.1158 1.1388 0.9381 IR Inten -- 0.6984 9.9984 1.4043 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.06 0.08 0.00 -0.07 0.09 0.01 -0.04 2 1 0.13 -0.02 0.00 -0.27 0.09 0.16 -0.21 0.03 0.07 3 1 0.23 -0.07 -0.08 0.06 -0.14 -0.03 -0.05 -0.08 0.00 4 1 -0.02 0.08 0.06 0.19 -0.18 -0.04 0.22 -0.20 -0.11 5 6 -0.11 0.03 -0.01 -0.10 0.14 0.01 -0.06 0.13 0.04 6 6 -0.09 0.25 -0.02 0.07 0.04 -0.04 -0.02 -0.10 0.07 7 1 -0.07 0.43 0.42 0.25 0.12 0.10 -0.02 -0.22 -0.23 8 1 -0.01 -0.22 0.03 0.07 -0.09 -0.02 -0.01 0.25 0.03 9 6 0.02 0.01 -0.08 0.04 -0.04 0.08 -0.05 0.01 -0.05 10 1 -0.01 -0.27 -0.01 0.18 0.19 0.01 -0.21 -0.12 -0.01 11 6 0.01 0.00 -0.04 -0.02 -0.07 0.06 0.04 0.09 -0.04 12 1 0.06 0.11 0.13 -0.37 -0.29 -0.18 0.35 0.27 0.15 13 1 0.14 0.14 0.15 -0.07 0.05 -0.19 0.06 -0.04 0.15 14 1 -0.26 -0.19 0.04 0.20 0.28 -0.05 -0.12 -0.20 0.04 15 6 -0.03 -0.01 0.03 -0.05 0.01 -0.05 -0.02 0.06 -0.07 16 1 0.08 0.08 0.10 0.08 0.05 0.14 0.01 -0.06 0.17 17 1 0.07 0.05 0.14 0.05 -0.02 -0.09 -0.07 -0.13 -0.40 18 1 0.00 0.00 -0.19 0.00 -0.04 -0.23 0.04 -0.10 0.03 19 8 -0.02 -0.07 0.04 0.00 -0.14 0.08 0.01 -0.06 0.05 20 8 0.11 -0.08 0.08 -0.07 0.04 -0.08 0.02 -0.01 0.04 21 8 -0.03 -0.02 -0.03 0.04 0.04 0.02 -0.01 -0.02 -0.01 22 1 -0.01 0.01 0.00 0.04 0.02 0.03 -0.03 -0.01 -0.03 22 23 24 A A A Frequencies -- 927.5086 950.3056 980.9521 Red. masses -- 1.9965 1.4252 1.6421 Frc consts -- 1.0119 0.7583 0.9310 IR Inten -- 8.3739 2.4675 1.3045 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.10 -0.01 -0.04 0.05 -0.07 0.00 -0.02 -0.05 2 1 0.39 -0.17 -0.21 -0.32 0.23 0.32 -0.01 0.05 0.09 3 1 0.09 0.10 -0.05 0.35 -0.28 -0.07 0.23 -0.13 -0.07 4 1 -0.13 0.18 0.01 -0.04 -0.02 0.23 -0.06 0.02 0.12 5 6 -0.10 -0.03 0.02 0.00 0.01 -0.07 -0.08 -0.02 0.01 6 6 -0.01 0.00 0.11 -0.04 -0.02 0.04 0.15 -0.02 0.03 7 1 0.00 -0.11 -0.16 -0.02 -0.06 -0.08 0.35 -0.06 -0.13 8 1 -0.06 0.24 0.09 -0.15 0.09 0.04 0.16 0.15 0.01 9 6 0.05 -0.10 -0.02 0.01 -0.05 -0.01 -0.03 0.03 0.02 10 1 -0.11 -0.05 -0.02 -0.13 -0.08 0.01 -0.12 0.04 0.03 11 6 0.09 -0.02 -0.01 0.06 0.00 -0.02 -0.05 0.05 -0.01 12 1 -0.24 -0.08 0.03 -0.07 0.01 0.06 0.24 0.14 0.04 13 1 0.29 0.39 0.09 0.20 0.23 0.09 -0.13 -0.21 0.03 14 1 -0.17 0.05 0.01 -0.14 -0.02 0.01 0.02 -0.12 0.02 15 6 -0.05 0.03 0.02 0.06 -0.03 0.06 -0.06 -0.08 0.03 16 1 0.10 0.02 0.30 -0.12 -0.01 -0.29 0.12 0.15 0.00 17 1 0.05 -0.05 -0.12 -0.06 0.09 0.26 0.16 0.14 0.43 18 1 0.04 -0.11 -0.16 -0.05 0.15 0.24 -0.04 0.03 -0.46 19 8 0.01 0.08 -0.04 0.01 -0.02 0.01 0.01 0.05 -0.03 20 8 -0.08 0.02 -0.06 -0.04 0.00 -0.03 0.00 0.02 0.01 21 8 0.04 0.05 0.03 0.02 0.03 0.01 -0.01 -0.02 -0.01 22 1 0.01 -0.01 -0.01 0.01 0.00 0.00 0.02 -0.02 0.03 25 26 27 A A A Frequencies -- 1005.2854 1035.7981 1070.7959 Red. masses -- 1.4527 5.8003 2.1196 Frc consts -- 0.8650 3.6665 1.4319 IR Inten -- 5.8270 1.4579 0.2343 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.05 0.01 0.01 -0.04 -0.03 0.01 0.06 2 1 -0.22 0.00 -0.02 -0.08 0.06 0.09 0.06 -0.07 -0.11 3 1 -0.35 0.04 0.11 0.14 -0.12 -0.04 -0.20 0.16 0.06 4 1 0.35 -0.32 -0.25 0.01 -0.03 0.07 -0.02 0.04 -0.09 5 6 0.04 -0.01 0.07 -0.02 -0.01 0.01 0.04 -0.01 -0.13 6 6 -0.07 -0.01 0.00 -0.02 -0.04 0.08 0.07 0.02 -0.09 7 1 -0.14 0.00 0.05 -0.23 -0.15 -0.10 0.46 0.13 0.03 8 1 -0.17 -0.04 0.01 -0.03 0.18 0.06 -0.30 -0.24 -0.03 9 6 0.00 -0.03 0.01 0.10 0.03 -0.02 -0.08 -0.08 0.13 10 1 -0.08 -0.07 0.03 0.19 0.11 -0.04 -0.37 -0.20 0.18 11 6 0.05 -0.01 -0.02 0.00 -0.15 0.01 0.05 0.04 -0.04 12 1 -0.08 -0.01 0.04 -0.47 -0.32 -0.07 0.09 0.15 0.14 13 1 0.15 0.18 0.06 0.12 0.20 -0.03 0.17 0.13 0.16 14 1 -0.11 -0.01 0.00 -0.18 0.05 -0.02 -0.17 -0.12 0.02 15 6 -0.04 -0.09 -0.03 -0.01 0.01 0.00 0.00 0.03 0.06 16 1 0.07 0.12 -0.15 0.02 -0.01 0.08 0.04 0.01 0.17 17 1 0.12 0.12 0.33 0.00 -0.02 -0.05 0.05 -0.03 -0.05 18 1 -0.05 0.03 -0.39 0.00 -0.02 -0.01 0.05 -0.06 0.02 19 8 0.00 0.04 -0.04 0.01 0.02 -0.01 -0.01 -0.06 0.04 20 8 -0.01 0.00 -0.01 0.15 0.36 0.10 0.00 0.10 -0.04 21 8 0.00 0.01 0.00 -0.17 -0.28 -0.12 -0.02 -0.04 -0.02 22 1 0.04 0.01 0.04 -0.06 0.09 0.04 -0.02 0.05 0.01 28 29 30 A A A Frequencies -- 1077.6459 1146.7975 1180.3642 Red. masses -- 2.3604 2.0561 2.3333 Frc consts -- 1.6150 1.5932 1.9154 IR Inten -- 6.2777 1.7104 21.5366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 0.03 -0.07 0.05 0.03 0.02 0.04 2 1 -0.28 0.10 0.08 0.20 -0.15 -0.15 -0.06 -0.05 -0.08 3 1 -0.05 -0.13 0.03 -0.19 0.24 0.03 -0.19 0.07 0.07 4 1 0.12 -0.15 -0.04 -0.06 0.12 -0.11 0.09 -0.05 -0.13 5 6 0.04 -0.11 -0.13 -0.11 0.13 -0.02 -0.01 -0.01 -0.13 6 6 0.07 0.00 0.03 0.02 -0.06 -0.01 -0.05 0.07 0.12 7 1 -0.20 -0.08 -0.06 0.17 -0.05 -0.05 0.06 0.02 -0.05 8 1 -0.22 0.07 0.05 -0.26 0.01 0.01 -0.35 0.16 0.14 9 6 0.09 0.17 0.00 0.10 0.14 0.04 0.17 -0.15 -0.05 10 1 -0.05 0.26 0.00 0.02 0.30 0.01 0.44 -0.09 -0.09 11 6 -0.06 -0.08 -0.06 -0.04 -0.06 -0.08 -0.10 0.07 0.00 12 1 -0.14 -0.05 0.05 -0.08 0.01 0.08 0.33 0.13 -0.07 13 1 0.04 0.03 0.06 0.06 0.02 0.09 -0.27 -0.37 -0.02 14 1 -0.32 -0.19 -0.01 -0.32 -0.23 -0.01 0.20 -0.17 0.02 15 6 -0.07 0.07 0.08 0.08 -0.06 -0.01 0.00 -0.01 0.04 16 1 0.15 0.04 0.50 -0.11 -0.02 -0.39 0.00 0.02 -0.01 17 1 0.13 -0.07 -0.15 -0.13 0.08 0.21 0.01 0.02 0.09 18 1 0.08 -0.16 -0.17 -0.08 0.19 0.20 -0.01 0.03 0.01 19 8 0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.02 0.01 20 8 -0.01 -0.08 0.01 -0.02 -0.02 0.01 -0.04 0.05 -0.03 21 8 0.02 0.02 0.02 0.01 0.00 0.01 0.00 -0.01 0.00 22 1 -0.04 -0.05 -0.05 0.01 -0.02 0.01 0.01 0.01 0.02 31 32 33 A A A Frequencies -- 1188.4166 1236.1436 1304.4034 Red. masses -- 2.5610 2.3160 1.3309 Frc consts -- 2.1311 2.0851 1.3342 IR Inten -- 9.5351 20.2005 1.8255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.07 -0.06 -0.06 0.00 -0.01 0.04 -0.02 2 1 0.10 0.10 0.15 0.17 0.02 0.07 0.04 0.03 -0.01 3 1 0.31 -0.10 -0.10 0.08 0.19 -0.05 0.08 -0.16 0.00 4 1 -0.15 0.09 0.24 -0.25 0.24 0.13 0.12 -0.18 0.05 5 6 0.12 0.04 0.18 0.20 0.17 -0.03 -0.01 -0.09 0.10 6 6 -0.06 -0.02 -0.07 -0.05 -0.05 0.03 -0.05 0.02 -0.01 7 1 -0.20 0.04 0.14 0.15 -0.06 -0.08 0.67 0.11 -0.05 8 1 -0.15 -0.14 -0.03 -0.51 0.04 0.06 -0.33 -0.09 0.03 9 6 0.13 -0.02 0.16 -0.02 0.01 -0.12 0.00 -0.03 -0.04 10 1 0.26 -0.09 0.16 -0.14 0.21 -0.16 0.03 0.47 -0.17 11 6 -0.05 0.01 -0.10 0.01 -0.01 0.05 0.00 0.00 -0.01 12 1 0.16 0.19 0.13 -0.04 -0.09 -0.08 0.05 0.02 -0.01 13 1 -0.01 -0.16 0.19 -0.02 0.05 -0.11 0.03 0.06 -0.01 14 1 -0.23 -0.36 0.01 0.10 0.14 0.00 -0.02 -0.01 -0.01 15 6 -0.05 0.01 -0.07 -0.08 -0.04 0.00 0.02 0.03 -0.03 16 1 0.06 0.02 0.11 0.14 0.16 0.09 -0.05 -0.09 0.03 17 1 0.07 -0.03 -0.15 0.19 0.02 0.10 -0.05 0.00 -0.08 18 1 0.01 -0.08 -0.11 -0.02 -0.04 -0.33 0.03 -0.05 0.11 19 8 -0.01 0.01 -0.01 -0.02 -0.06 0.03 0.00 0.02 -0.02 20 8 -0.06 0.03 -0.07 0.02 -0.03 0.05 0.01 -0.01 0.03 21 8 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 1 0.08 0.08 0.09 0.03 0.00 0.03 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 1326.3655 1372.8387 1382.2531 Red. masses -- 1.3851 1.3293 1.2266 Frc consts -- 1.4357 1.4761 1.3808 IR Inten -- 3.9171 12.2211 9.0464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.04 -0.03 -0.02 -0.07 0.04 0.04 2 1 0.01 -0.01 -0.02 -0.19 0.02 0.11 0.32 -0.08 -0.26 3 1 -0.01 0.05 0.01 -0.16 0.10 0.00 0.37 -0.20 -0.01 4 1 -0.01 0.02 -0.05 -0.11 0.19 0.06 0.18 -0.28 -0.19 5 6 0.05 0.02 -0.07 -0.02 0.00 0.01 0.00 0.04 -0.01 6 6 -0.08 -0.01 0.04 0.07 0.03 -0.03 0.00 0.00 -0.01 7 1 0.19 -0.01 -0.05 -0.49 -0.04 0.03 -0.14 -0.02 -0.01 8 1 0.54 0.10 -0.04 -0.07 -0.12 0.00 0.11 -0.04 -0.01 9 6 -0.09 -0.02 0.05 -0.02 -0.12 0.02 0.02 -0.03 0.01 10 1 0.61 0.32 -0.09 -0.16 0.69 -0.16 -0.11 0.18 -0.03 11 6 0.02 -0.02 -0.07 -0.01 0.02 -0.03 -0.01 0.01 -0.01 12 1 0.03 0.11 0.14 0.09 0.08 0.04 0.01 0.01 0.00 13 1 0.16 0.12 0.13 0.05 0.01 0.11 0.01 -0.01 0.04 14 1 -0.10 -0.03 -0.04 0.07 -0.04 -0.02 0.02 -0.03 0.00 15 6 -0.03 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 0.09 16 1 0.09 0.07 0.08 -0.01 -0.01 -0.02 -0.13 0.09 -0.33 17 1 0.08 0.03 0.08 -0.04 -0.02 -0.02 -0.06 -0.19 -0.28 18 1 -0.04 0.02 0.02 -0.01 0.03 -0.02 0.04 0.06 -0.37 19 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 20 8 0.01 -0.01 0.00 0.02 0.01 0.03 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 -0.03 -0.05 -0.03 -0.03 -0.07 -0.04 37 38 39 A A A Frequencies -- 1404.5015 1417.2583 1418.2436 Red. masses -- 1.2204 1.2470 1.4174 Frc consts -- 1.4183 1.4757 1.6797 IR Inten -- 4.5181 14.1874 4.9021 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.03 -0.01 0.01 0.00 -0.04 0.03 0.02 2 1 -0.19 0.04 0.13 0.07 -0.01 -0.04 0.23 -0.05 -0.16 3 1 -0.19 0.07 0.00 0.06 -0.03 0.00 0.19 -0.15 0.00 4 1 -0.11 0.17 0.13 0.03 -0.06 -0.02 0.10 -0.18 -0.05 5 6 0.00 -0.02 0.03 -0.01 0.01 0.00 -0.02 0.02 0.01 6 6 0.03 0.01 0.01 0.04 0.00 0.00 0.12 0.01 0.00 7 1 0.09 -0.03 -0.09 -0.11 -0.02 0.01 -0.29 -0.03 0.07 8 1 -0.25 -0.08 0.05 -0.17 0.00 0.02 -0.47 0.03 0.06 9 6 -0.06 0.03 0.00 -0.01 0.02 0.00 -0.11 -0.02 -0.01 10 1 0.43 -0.21 0.01 0.10 -0.10 0.02 0.46 -0.06 -0.04 11 6 0.01 -0.01 -0.01 -0.09 -0.10 -0.01 0.05 0.03 -0.01 12 1 -0.01 0.03 0.06 0.48 0.20 0.22 -0.16 -0.01 0.02 13 1 0.02 0.03 -0.03 0.18 0.45 0.09 -0.03 -0.13 -0.04 14 1 -0.06 0.06 -0.02 0.33 0.39 -0.16 -0.16 -0.03 0.03 15 6 0.02 0.01 0.08 0.00 0.00 -0.01 0.00 -0.01 -0.06 16 1 -0.15 0.06 -0.31 0.00 -0.02 0.03 0.11 -0.02 0.18 17 1 -0.09 -0.21 -0.33 -0.02 0.02 0.03 -0.01 0.12 0.18 18 1 0.05 0.05 -0.34 -0.01 0.00 0.04 -0.07 0.05 0.22 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.00 21 8 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 22 1 -0.12 -0.23 -0.14 0.08 0.17 0.10 -0.06 -0.14 -0.08 40 41 42 A A A Frequencies -- 1428.9304 1458.4433 1475.6079 Red. masses -- 1.1545 1.0836 1.0550 Frc consts -- 1.3889 1.3580 1.3535 IR Inten -- 20.6434 1.2480 2.6967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.02 -0.03 2 1 -0.01 0.01 0.02 -0.13 -0.08 -0.13 0.34 0.25 0.40 3 1 -0.03 0.01 0.00 -0.01 -0.14 0.03 -0.11 0.40 -0.07 4 1 0.00 0.00 0.02 -0.07 0.13 -0.01 0.15 -0.32 0.13 5 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 6 6 0.03 0.00 0.01 0.01 -0.07 -0.04 0.00 -0.02 -0.01 7 1 -0.03 0.00 0.02 0.04 0.22 0.60 -0.01 0.08 0.22 8 1 -0.09 0.03 0.02 -0.09 0.62 -0.10 0.01 0.24 -0.04 9 6 -0.04 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 10 1 0.14 0.03 -0.03 0.01 0.04 -0.02 0.01 0.01 0.00 11 6 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.14 -0.02 0.00 0.02 -0.02 -0.05 0.01 -0.03 -0.07 13 1 -0.04 -0.11 -0.03 0.03 0.05 0.03 0.03 0.04 0.03 14 1 -0.11 -0.03 0.03 0.05 -0.06 0.01 0.05 -0.07 0.01 15 6 0.01 0.01 0.03 -0.01 0.01 0.02 0.03 0.00 0.01 16 1 -0.08 -0.02 -0.09 -0.07 0.03 -0.13 -0.02 -0.14 0.14 17 1 -0.05 -0.06 -0.11 0.17 -0.03 -0.05 -0.32 0.00 0.01 18 1 0.03 0.00 -0.11 0.06 -0.14 0.01 -0.03 0.16 -0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.35 0.76 0.41 -0.02 -0.04 -0.02 -0.02 -0.04 -0.03 43 44 45 A A A Frequencies -- 1487.5411 1492.5857 1496.3207 Red. masses -- 1.0512 1.0494 1.0490 Frc consts -- 1.3705 1.3774 1.3838 IR Inten -- 4.9738 5.8449 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 0.03 -0.04 2 1 0.17 0.14 0.25 -0.03 -0.02 -0.03 0.28 0.01 -0.09 3 1 0.01 0.28 -0.06 0.00 -0.03 0.01 -0.42 -0.27 0.09 4 1 0.10 -0.18 -0.03 -0.02 0.03 -0.01 0.03 -0.15 0.55 5 6 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.04 -0.02 -0.04 0.05 0.04 0.08 -0.02 0.00 0.00 8 1 -0.01 -0.04 0.01 0.00 0.09 -0.01 0.04 0.00 -0.01 9 6 0.00 0.00 0.00 0.03 -0.01 -0.02 0.01 0.00 0.00 10 1 0.01 0.02 -0.01 -0.10 0.00 -0.01 -0.07 0.00 0.00 11 6 0.01 0.00 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 12 1 -0.07 0.06 0.13 -0.30 0.23 0.55 -0.03 0.02 0.04 13 1 -0.02 -0.10 0.04 -0.08 -0.42 0.17 0.00 -0.04 0.03 14 1 -0.01 0.11 -0.03 0.00 0.47 -0.12 0.02 0.04 -0.01 15 6 -0.03 0.03 0.01 0.01 0.00 0.00 -0.02 -0.03 0.01 16 1 -0.15 0.07 -0.31 -0.02 -0.09 0.09 0.23 0.33 -0.08 17 1 0.55 0.01 0.01 -0.16 0.02 0.03 0.15 -0.11 -0.16 18 1 0.17 -0.44 0.22 -0.01 0.06 -0.09 -0.13 0.18 0.17 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 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 0.01 0.02 0.01 46 47 48 A A A Frequencies -- 1508.2127 1522.7786 3043.5026 Red. masses -- 1.0529 1.0596 1.0585 Frc consts -- 1.4111 1.4476 5.7769 IR Inten -- 4.8239 12.3862 12.0851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 2 1 -0.01 -0.02 -0.03 -0.15 0.05 0.16 0.00 -0.05 0.03 3 1 0.00 -0.03 0.01 0.26 0.26 -0.08 -0.01 -0.01 -0.05 4 1 -0.01 0.02 0.01 0.02 0.03 -0.35 0.03 0.02 0.01 5 6 0.00 0.00 0.01 -0.01 -0.04 0.02 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 -0.06 -0.03 7 1 0.04 -0.02 -0.07 0.06 0.03 0.06 -0.10 0.62 -0.28 8 1 -0.05 -0.06 0.01 -0.07 0.05 0.00 0.06 0.06 0.65 9 6 -0.02 0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 10 1 0.03 -0.07 0.00 -0.04 -0.02 0.00 -0.01 -0.04 -0.16 11 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.33 -0.11 -0.09 -0.04 0.00 0.02 0.02 -0.08 0.05 13 1 0.21 -0.05 0.62 0.01 -0.03 0.05 -0.05 0.03 0.02 14 1 0.58 -0.27 -0.02 0.05 0.02 -0.01 -0.01 -0.01 -0.07 15 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 -0.01 16 1 -0.03 -0.04 0.00 0.36 0.43 -0.03 -0.07 0.06 0.04 17 1 0.00 0.02 0.02 0.08 -0.17 -0.26 0.00 -0.14 0.07 18 1 0.02 -0.04 -0.01 -0.23 0.36 0.23 0.10 0.05 0.01 19 8 0.00 0.00 0.00 0.00 0.01 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 0.01 0.01 0.01 0.01 0.03 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3054.9338 3057.8768 3059.6238 Red. masses -- 1.0491 1.0444 1.0611 Frc consts -- 5.7686 5.7540 5.8525 IR Inten -- 3.5688 15.2199 26.6002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 1 0.01 -0.12 0.07 0.01 -0.16 0.09 0.01 -0.07 0.04 3 1 -0.02 -0.02 -0.11 -0.03 -0.02 -0.15 -0.01 -0.01 -0.06 4 1 0.09 0.06 0.01 0.12 0.08 0.02 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 7 1 -0.03 0.19 -0.08 0.00 0.00 0.00 -0.02 0.17 -0.07 8 1 0.01 0.01 0.08 0.01 0.02 0.14 -0.01 -0.01 -0.03 9 6 0.00 -0.01 -0.04 0.00 0.01 0.03 0.00 -0.01 -0.06 10 1 0.04 0.11 0.48 -0.03 -0.09 -0.37 0.06 0.16 0.68 11 6 0.01 0.01 0.01 -0.02 -0.03 -0.02 -0.02 -0.02 0.00 12 1 0.03 -0.10 0.06 -0.09 0.33 -0.20 -0.08 0.29 -0.17 13 1 -0.09 0.04 0.04 0.30 -0.13 -0.13 0.27 -0.12 -0.11 14 1 -0.02 -0.04 -0.21 0.05 0.11 0.52 0.03 0.06 0.30 15 6 0.01 0.00 0.04 0.01 0.00 0.02 -0.01 0.00 -0.02 16 1 0.29 -0.24 -0.15 0.14 -0.12 -0.07 -0.11 0.09 0.06 17 1 0.01 0.45 -0.25 0.00 0.26 -0.14 0.00 -0.24 0.13 18 1 -0.36 -0.18 -0.04 -0.20 -0.10 -0.02 0.18 0.09 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3060.4983 3096.0643 3134.4492 Red. masses -- 1.0339 1.1027 1.1016 Frc consts -- 5.7055 6.2279 6.3766 IR Inten -- 18.5172 16.5961 23.0468 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 0.53 -0.29 0.00 0.02 -0.01 0.00 0.01 -0.01 3 1 0.09 0.07 0.49 -0.01 -0.01 -0.04 0.00 0.00 -0.02 4 1 -0.40 -0.26 -0.06 0.01 0.01 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 -0.01 -0.01 -0.01 0.04 -0.08 0.00 0.00 -0.01 7 1 -0.02 0.11 -0.05 0.09 -0.59 0.24 0.01 -0.06 0.03 8 1 0.01 0.01 0.12 0.07 0.08 0.71 0.00 0.01 0.06 9 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.00 0.01 0.06 0.01 0.04 0.18 0.01 0.03 0.12 11 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.09 12 1 -0.03 0.10 -0.06 -0.02 0.07 -0.04 0.15 -0.55 0.31 13 1 0.10 -0.04 -0.04 0.01 -0.01 0.00 -0.20 0.09 0.06 14 1 0.01 0.03 0.14 -0.01 -0.02 -0.09 0.07 0.16 0.68 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 -0.08 -0.05 -0.02 0.01 0.01 0.01 -0.01 -0.01 17 1 0.00 0.14 -0.08 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 -0.11 -0.06 -0.01 0.04 0.02 0.01 0.04 0.02 0.01 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 55 56 57 A A A Frequencies -- 3137.0914 3146.8206 3148.4335 Red. masses -- 1.1019 1.1026 1.1029 Frc consts -- 6.3893 6.4328 6.4411 IR Inten -- 11.8422 12.1831 12.6194 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.06 0.06 0.00 0.01 -0.01 2 1 0.01 -0.08 0.05 -0.06 0.64 -0.33 0.01 -0.08 0.04 3 1 0.01 0.01 0.03 -0.09 -0.09 -0.51 0.01 0.01 0.08 4 1 -0.08 -0.05 -0.01 0.32 0.19 0.06 -0.03 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.03 -0.01 0.00 0.04 -0.01 0.01 -0.03 0.01 8 1 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 0.06 0.02 12 1 0.00 0.01 0.00 0.01 -0.04 0.02 0.10 -0.42 0.25 13 1 0.02 -0.01 -0.01 0.09 -0.04 -0.03 0.71 -0.29 -0.29 14 1 0.00 0.00 -0.02 0.00 -0.01 -0.03 -0.03 -0.03 -0.18 15 6 -0.02 -0.09 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 16 1 -0.26 0.20 0.14 -0.11 0.09 0.06 -0.06 0.05 0.03 17 1 0.00 0.62 -0.35 0.00 0.09 -0.05 0.00 -0.01 0.01 18 1 0.53 0.24 0.07 -0.01 -0.01 0.00 -0.08 -0.04 -0.01 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 -- 3149.5664 3159.0671 3698.9436 Red. masses -- 1.1034 1.1046 1.0687 Frc consts -- 6.4491 6.4950 8.6149 IR Inten -- 16.2633 18.5261 49.2889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.06 -0.05 -0.06 0.00 0.00 0.00 2 1 -0.01 0.08 -0.04 -0.02 0.05 -0.05 0.00 0.00 0.00 3 1 -0.02 -0.02 -0.12 0.09 0.09 0.62 0.00 0.00 0.00 4 1 -0.01 -0.01 0.00 0.63 0.40 0.09 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.01 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 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 11 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.10 -0.04 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.09 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.53 -0.46 -0.30 0.03 -0.03 -0.02 0.00 0.00 0.00 17 1 -0.02 -0.08 0.05 0.00 0.03 -0.02 0.00 0.00 0.00 18 1 0.53 0.27 0.07 0.08 0.04 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.72 -0.10 0.69 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 777.668891540.346991873.11706 X 0.99976 0.02140 0.00409 Y -0.02149 0.99946 0.02473 Z -0.00355 -0.02481 0.99969 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11138 0.05623 0.04624 Rotational constants (GHZ): 2.32071 1.17165 0.96350 Zero-point vibrational energy 495892.8 (Joules/Mol) 118.52121 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.39 155.68 243.06 244.92 306.03 (Kelvin) 311.77 362.50 396.66 428.13 496.53 510.34 555.13 581.89 642.44 715.79 731.94 807.65 1123.54 1207.82 1280.15 1305.65 1334.48 1367.28 1411.37 1446.38 1490.28 1540.63 1550.49 1649.98 1698.28 1709.86 1778.53 1876.74 1908.34 1975.21 1988.75 2020.76 2039.12 2040.53 2055.91 2098.37 2123.07 2140.24 2147.50 2152.87 2169.98 2190.94 4378.92 4395.36 4399.60 4402.11 4403.37 4454.54 4509.77 4513.57 4527.57 4529.89 4531.52 4545.19 5321.95 Zero-point correction= 0.188876 (Hartree/Particle) Thermal correction to Energy= 0.199871 Thermal correction to Enthalpy= 0.200815 Thermal correction to Gibbs Free Energy= 0.152360 Sum of electronic and zero-point Energies= -461.826080 Sum of electronic and thermal Energies= -461.815085 Sum of electronic and thermal Enthalpies= -461.814141 Sum of electronic and thermal Free Energies= -461.862596 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.421 40.716 101.982 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.197 Vibrational 123.643 34.754 30.838 Vibration 1 0.594 1.981 5.265 Vibration 2 0.606 1.943 3.301 Vibration 3 0.625 1.881 2.447 Vibration 4 0.625 1.879 2.433 Vibration 5 0.644 1.822 2.020 Vibration 6 0.646 1.816 1.987 Vibration 7 0.664 1.759 1.717 Vibration 8 0.677 1.718 1.560 Vibration 9 0.691 1.678 1.431 Vibration 10 0.723 1.585 1.188 Vibration 11 0.731 1.566 1.145 Vibration 12 0.755 1.500 1.016 Vibration 13 0.770 1.461 0.947 Vibration 14 0.806 1.369 0.806 Vibration 15 0.853 1.256 0.664 Vibration 16 0.864 1.231 0.637 Vibration 17 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.830607D-70 -70.080605 -161.366555 Total V=0 0.625093D+17 16.795944 38.674091 Vib (Bot) 0.128344D-83 -83.891626 -193.167608 Vib (Bot) 1 0.518753D+01 0.714961 1.646258 Vib (Bot) 2 0.189353D+01 0.277272 0.638442 Vib (Bot) 3 0.119335D+01 0.076768 0.176766 Vib (Bot) 4 0.118379D+01 0.073274 0.168721 Vib (Bot) 5 0.932778D+00 -0.030222 -0.069588 Vib (Bot) 6 0.914087D+00 -0.039012 -0.089829 Vib (Bot) 7 0.773914D+00 -0.111307 -0.256295 Vib (Bot) 8 0.698957D+00 -0.155549 -0.358166 Vib (Bot) 9 0.639978D+00 -0.193835 -0.446321 Vib (Bot) 10 0.536304D+00 -0.270589 -0.623054 Vib (Bot) 11 0.518555D+00 -0.285205 -0.656709 Vib (Bot) 12 0.466685D+00 -0.330976 -0.762101 Vib (Bot) 13 0.439272D+00 -0.357266 -0.822636 Vib (Bot) 14 0.385134D+00 -0.414388 -0.954163 Vib (Bot) 15 0.331088D+00 -0.480057 -1.105372 Vib (Bot) 16 0.320559D+00 -0.494092 -1.137690 Vib (Bot) 17 0.276514D+00 -0.558282 -1.285493 Vib (V=0) 0.965879D+03 2.984923 6.873039 Vib (V=0) 1 0.571157D+01 0.756756 1.742494 Vib (V=0) 2 0.245843D+01 0.390658 0.899523 Vib (V=0) 3 0.179387D+01 0.253790 0.584373 Vib (V=0) 4 0.178505D+01 0.251651 0.579447 Vib (V=0) 5 0.155834D+01 0.192661 0.443618 Vib (V=0) 6 0.154190D+01 0.188056 0.433015 Vib (V=0) 7 0.142138D+01 0.152710 0.351629 Vib (V=0) 8 0.135938D+01 0.133342 0.307032 Vib (V=0) 9 0.131214D+01 0.117980 0.271660 Vib (V=0) 10 0.123323D+01 0.091043 0.209635 Vib (V=0) 11 0.122035D+01 0.086483 0.199135 Vib (V=0) 12 0.118396D+01 0.073335 0.168861 Vib (V=0) 13 0.116555D+01 0.066532 0.153195 Vib (V=0) 14 0.113113D+01 0.053514 0.123219 Vib (V=0) 15 0.109968D+01 0.041267 0.095021 Vib (V=0) 16 0.109393D+01 0.038991 0.089781 Vib (V=0) 17 0.107137D+01 0.029938 0.068935 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.536211D+06 5.729336 13.192283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011568 0.000009750 0.000007813 2 1 0.000002125 -0.000002828 0.000000508 3 1 0.000000587 -0.000002285 -0.000003771 4 1 0.000002296 0.000002220 0.000000785 5 6 0.000011714 -0.000022244 0.000013745 6 6 -0.000005315 0.000010358 0.000002327 7 1 0.000001594 -0.000002840 0.000001689 8 1 0.000002337 -0.000002758 -0.000004567 9 6 0.000013204 -0.000016429 0.000001647 10 1 -0.000002023 0.000002717 0.000003167 11 6 0.000000490 0.000006249 -0.000000856 12 1 0.000002150 -0.000004989 0.000000262 13 1 -0.000000937 -0.000001383 0.000000224 14 1 -0.000000295 -0.000001899 -0.000002837 15 6 -0.000004702 -0.000000203 0.000000015 16 1 -0.000005257 0.000003017 -0.000003500 17 1 0.000001105 0.000000306 0.000001473 18 1 0.000002933 0.000001324 0.000000179 19 8 -0.000000198 0.000015683 -0.000010472 20 8 -0.000007707 0.000006532 -0.000007141 21 8 -0.000000964 0.000001437 0.000000789 22 1 -0.000001568 -0.000001736 -0.000001475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022244 RMS 0.000006155 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018489 RMS 0.000003043 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 --- 0.00163 0.00199 0.00295 0.00299 0.00413 Eigenvalues --- 0.01242 0.02436 0.03502 0.03612 0.03904 Eigenvalues --- 0.04179 0.04414 0.04494 0.04528 0.04549 Eigenvalues --- 0.04611 0.04643 0.04906 0.05720 0.06240 Eigenvalues --- 0.06921 0.07841 0.10770 0.11659 0.12209 Eigenvalues --- 0.12426 0.13071 0.13785 0.13938 0.14258 Eigenvalues --- 0.14784 0.14914 0.17779 0.18033 0.18855 Eigenvalues --- 0.19742 0.20395 0.25074 0.25474 0.26201 Eigenvalues --- 0.27634 0.28948 0.30326 0.31838 0.33326 Eigenvalues --- 0.33641 0.34043 0.34096 0.34276 0.34352 Eigenvalues --- 0.34445 0.34533 0.34644 0.34925 0.34988 Eigenvalues --- 0.35047 0.37365 0.40704 0.46894 0.53108 Angle between quadratic step and forces= 77.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029405 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00000 0.00000 0.00001 0.00001 2.05921 R2 2.05612 0.00000 0.00000 0.00002 0.00002 2.05614 R3 2.05534 0.00000 0.00000 0.00001 0.00001 2.05535 R4 2.93636 -0.00001 0.00000 -0.00008 -0.00008 2.93628 R5 2.91054 0.00000 0.00000 0.00000 0.00000 2.91054 R6 2.89608 0.00000 0.00000 -0.00003 -0.00003 2.89605 R7 2.59261 0.00002 0.00000 0.00009 0.00009 2.59271 R8 2.06560 0.00000 0.00000 0.00001 0.00001 2.06561 R9 2.06504 0.00000 0.00000 0.00001 0.00001 2.06505 R10 2.88901 0.00000 0.00000 -0.00004 -0.00004 2.88897 R11 2.06525 0.00000 0.00000 0.00001 0.00001 2.06526 R12 2.87113 0.00000 0.00000 -0.00001 -0.00001 2.87113 R13 2.68993 0.00001 0.00000 0.00005 0.00005 2.68997 R14 2.05845 0.00000 0.00000 0.00001 0.00001 2.05847 R15 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R16 2.06084 0.00000 0.00000 0.00001 0.00001 2.06085 R17 2.05650 0.00000 0.00000 0.00001 0.00001 2.05651 R18 2.06102 0.00000 0.00000 0.00000 0.00000 2.06103 R19 2.05725 0.00000 0.00000 0.00001 0.00001 2.05726 R20 2.68244 0.00000 0.00000 0.00001 0.00001 2.68245 R21 1.83093 0.00000 0.00000 -0.00001 -0.00001 1.83093 A1 1.90673 0.00000 0.00000 -0.00004 -0.00004 1.90669 A2 1.90705 0.00000 0.00000 -0.00002 -0.00002 1.90703 A3 1.88279 0.00000 0.00000 0.00004 0.00004 1.88283 A4 1.90969 0.00000 0.00000 -0.00002 -0.00002 1.90967 A5 1.93072 0.00000 0.00000 0.00001 0.00001 1.93074 A6 1.92648 0.00000 0.00000 0.00002 0.00002 1.92649 A7 1.89181 0.00000 0.00000 0.00001 0.00001 1.89181 A8 1.90893 0.00000 0.00000 0.00009 0.00009 1.90901 A9 1.78840 0.00000 0.00000 0.00000 0.00000 1.78840 A10 1.97307 0.00000 0.00000 0.00001 0.00001 1.97308 A11 1.96852 0.00000 0.00000 -0.00006 -0.00006 1.96846 A12 1.92312 0.00000 0.00000 -0.00003 -0.00003 1.92309 A13 1.87343 0.00000 0.00000 -0.00001 -0.00001 1.87342 A14 1.88958 0.00000 0.00000 -0.00001 -0.00001 1.88957 A15 2.06604 0.00000 0.00000 0.00001 0.00001 2.06606 A16 1.87016 0.00000 0.00000 -0.00002 -0.00002 1.87014 A17 1.87155 0.00000 0.00000 -0.00003 -0.00003 1.87152 A18 1.88459 0.00000 0.00000 0.00005 0.00005 1.88464 A19 1.93459 0.00000 0.00000 0.00001 0.00001 1.93460 A20 1.93317 0.00000 0.00000 0.00003 0.00003 1.93320 A21 1.97470 0.00000 0.00000 0.00003 0.00003 1.97473 A22 1.91162 0.00000 0.00000 0.00001 0.00001 1.91163 A23 1.88207 0.00000 0.00000 -0.00002 -0.00002 1.88206 A24 1.82361 0.00000 0.00000 -0.00006 -0.00006 1.82355 A25 1.92273 0.00000 0.00000 0.00002 0.00002 1.92274 A26 1.92544 0.00000 0.00000 0.00001 0.00001 1.92545 A27 1.92997 0.00000 0.00000 -0.00002 -0.00002 1.92995 A28 1.89869 0.00000 0.00000 0.00000 0.00000 1.89870 A29 1.89181 0.00000 0.00000 -0.00001 -0.00001 1.89180 A30 1.89443 0.00000 0.00000 0.00000 0.00000 1.89442 A31 1.92227 -0.00001 0.00000 -0.00008 -0.00008 1.92219 A32 1.92654 0.00000 0.00000 0.00002 0.00002 1.92655 A33 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A34 1.89994 0.00000 0.00000 0.00003 0.00003 1.89997 A35 1.89214 0.00000 0.00000 0.00004 0.00004 1.89218 A36 1.90173 0.00000 0.00000 -0.00001 -0.00001 1.90171 A37 1.90844 0.00000 0.00000 -0.00001 -0.00001 1.90843 A38 1.77937 0.00000 0.00000 -0.00001 -0.00001 1.77936 D1 -1.09978 0.00000 0.00000 -0.00015 -0.00015 -1.09993 D2 1.05852 0.00000 0.00000 -0.00009 -0.00009 1.05843 D3 3.09874 0.00000 0.00000 -0.00009 -0.00009 3.09865 D4 0.98478 0.00000 0.00000 -0.00017 -0.00017 0.98461 D5 -3.14011 0.00000 0.00000 -0.00010 -0.00010 -3.14021 D6 -1.09988 0.00000 0.00000 -0.00011 -0.00011 -1.09999 D7 3.10092 0.00000 0.00000 -0.00017 -0.00017 3.10075 D8 -1.02397 0.00000 0.00000 -0.00010 -0.00010 -1.02407 D9 1.01626 0.00000 0.00000 -0.00011 -0.00011 1.01615 D10 0.99970 0.00000 0.00000 -0.00017 -0.00017 0.99953 D11 -1.01381 0.00000 0.00000 -0.00014 -0.00014 -1.01395 D12 3.11896 0.00000 0.00000 -0.00021 -0.00021 3.11875 D13 -1.11957 0.00000 0.00000 -0.00029 -0.00029 -1.11986 D14 -3.13308 0.00000 0.00000 -0.00026 -0.00026 -3.13333 D15 0.99969 0.00000 0.00000 -0.00033 -0.00033 0.99936 D16 2.96730 0.00000 0.00000 -0.00020 -0.00020 2.96710 D17 0.95379 0.00000 0.00000 -0.00017 -0.00017 0.95362 D18 -1.19663 0.00000 0.00000 -0.00024 -0.00024 -1.19687 D19 2.99971 0.00000 0.00000 -0.00019 -0.00019 2.99952 D20 -1.18501 0.00000 0.00000 -0.00019 -0.00019 -1.18520 D21 0.91464 0.00000 0.00000 -0.00019 -0.00019 0.91445 D22 -1.17390 0.00000 0.00000 -0.00012 -0.00012 -1.17402 D23 0.92457 0.00000 0.00000 -0.00011 -0.00011 0.92445 D24 3.02422 0.00000 0.00000 -0.00012 -0.00012 3.02410 D25 1.04655 0.00000 0.00000 -0.00022 -0.00022 1.04633 D26 -3.13817 0.00000 0.00000 -0.00021 -0.00021 -3.13838 D27 -1.03852 0.00000 0.00000 -0.00022 -0.00022 -1.03874 D28 -0.88418 0.00000 0.00000 -0.00013 -0.00013 -0.88432 D29 -3.00987 0.00000 0.00000 -0.00017 -0.00017 -3.01004 D30 1.23245 0.00000 0.00000 -0.00013 -0.00013 1.23232 D31 1.23604 0.00000 0.00000 -0.00017 -0.00017 1.23587 D32 -0.88966 0.00000 0.00000 -0.00020 -0.00020 -0.88986 D33 -2.93051 0.00000 0.00000 -0.00017 -0.00017 -2.93068 D34 -3.03709 0.00000 0.00000 -0.00017 -0.00017 -3.03726 D35 1.12040 0.00000 0.00000 -0.00021 -0.00021 1.12019 D36 -0.92045 0.00000 0.00000 -0.00017 -0.00017 -0.92063 D37 1.06198 0.00000 0.00000 -0.00036 -0.00036 1.06162 D38 -3.12470 0.00000 0.00000 -0.00034 -0.00034 -3.12504 D39 -1.02885 0.00000 0.00000 -0.00034 -0.00034 -1.02920 D40 -1.07714 0.00000 0.00000 -0.00039 -0.00039 -1.07753 D41 1.01937 0.00000 0.00000 -0.00037 -0.00037 1.01900 D42 3.11521 0.00000 0.00000 -0.00038 -0.00038 3.11484 D43 -3.08939 0.00000 0.00000 -0.00034 -0.00034 -3.08974 D44 -0.99289 0.00000 0.00000 -0.00032 -0.00032 -0.99321 D45 1.10296 0.00000 0.00000 -0.00033 -0.00033 1.10263 D46 -1.38312 0.00000 0.00000 0.00016 0.00016 -1.38296 D47 0.76289 0.00000 0.00000 0.00017 0.00017 0.76305 D48 2.79573 0.00000 0.00000 0.00014 0.00014 2.79587 D49 1.66992 0.00000 0.00000 0.00021 0.00021 1.67013 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001174 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-5.472723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5539 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5402 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5325 -DE/DX = 0.0 ! ! R7 R(5,19) 1.372 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5288 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5193 -DE/DX = 0.0 ! ! R13 R(9,20) 1.4234 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0881 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0905 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0906 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0887 -DE/DX = 0.0 ! ! R20 R(20,21) 1.4195 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9689 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2474 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.266 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.8759 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4169 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6224 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.379 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.3926 -DE/DX = 0.0 ! ! A8 A(1,5,15) 109.3734 -DE/DX = 0.0 ! ! A9 A(1,5,19) 102.4678 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.0488 -DE/DX = 0.0 ! ! A11 A(6,5,19) 112.7879 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.1869 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.3399 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.2652 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.3756 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1521 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.2321 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.979 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.8439 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7624 -DE/DX = 0.0 ! ! A21 A(6,9,20) 113.1421 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.5277 -DE/DX = 0.0 ! ! A23 A(10,9,20) 107.8349 -DE/DX = 0.0 ! ! A24 A(11,9,20) 104.4849 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.1641 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.3193 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5789 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.7871 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.3926 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.5427 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.1379 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.3825 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0454 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8585 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.4119 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.961 -DE/DX = 0.0 ! ! A37 A(9,20,21) 109.3456 -DE/DX = 0.0 ! ! A38 A(20,21,22) 101.9506 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -63.0126 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 60.6484 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 177.5449 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 56.4238 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -179.9151 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -63.0187 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.6697 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -58.6692 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 58.2272 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 57.2787 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -58.0869 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 178.7034 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -64.1466 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -179.5121 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 57.2781 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 170.0136 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 54.648 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -68.5617 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 171.8705 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -67.8963 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 52.4049 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -67.2594 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 52.9738 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 173.275 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 59.9628 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -179.804 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.5028 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -50.6598 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -172.4531 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 70.6144 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 70.8197 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -50.9736 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) -167.9061 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) -174.0123 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 64.1944 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -52.7381 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 60.847 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -179.0322 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -58.949 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -61.7154 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 58.4054 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 178.4886 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) -177.0092 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) -56.8883 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) 63.1949 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) -79.2468 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) 43.7102 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) 160.1835 -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 Tue Apr 3 08:12:03 2018.