Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242815/Gau-30016.inp" -scrdir="/scratch/8242815/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 30026. 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 29-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-mhp-avtz-16ooh-p24.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.97061 -2.09732 -1.02321 6 1.37893 -1.77761 -0.06089 1 1.05715 -2.48925 0.70814 1 2.46982 -1.80829 -0.12159 6 0.91309 -0.37047 0.311 6 -0.62369 -0.2732 0.53365 1 -0.81482 -0.79102 1.48512 6 -1.51388 -0.89457 -0.54933 1 -1.24472 -1.95386 -0.6355 1 -1.29876 -0.43077 -1.51732 6 -3.00846 -0.77708 -0.22837 1 -3.32477 0.26871 -0.19381 1 -3.24498 -1.23531 0.7407 1 -3.60198 -1.28976 -0.99399 6 1.68696 0.18622 1.50646 1 1.55882 -0.47866 2.36832 1 1.32743 1.1808 1.78273 1 2.75303 0.23914 1.26803 8 1.166 0.53951 -0.85505 8 2.42756 0.55422 -1.24833 8 -1.01035 1.07067 0.87752 8 -1.24213 1.86207 -0.32003 1 -0.33309 2.11405 -0.57557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 estimate D2E/DX2 ! ! R3 R(2,4) 1.093 estimate D2E/DX2 ! ! R4 R(2,5) 1.5282 estimate D2E/DX2 ! ! R5 R(5,6) 1.5559 estimate D2E/DX2 ! ! R6 R(5,15) 1.529 estimate D2E/DX2 ! ! R7 R(5,19) 1.5006 estimate D2E/DX2 ! ! R8 R(6,7) 1.1 estimate D2E/DX2 ! ! R9 R(6,8) 1.5334 estimate D2E/DX2 ! ! R10 R(6,21) 1.44 estimate D2E/DX2 ! ! R11 R(8,9) 1.0963 estimate D2E/DX2 ! ! R12 R(8,10) 1.0947 estimate D2E/DX2 ! ! R13 R(8,11) 1.5332 estimate D2E/DX2 ! ! R14 R(11,12) 1.0931 estimate D2E/DX2 ! ! R15 R(11,13) 1.0977 estimate D2E/DX2 ! ! R16 R(11,14) 1.096 estimate D2E/DX2 ! ! R17 R(15,16) 1.096 estimate D2E/DX2 ! ! R18 R(15,17) 1.0931 estimate D2E/DX2 ! ! R19 R(15,18) 1.0937 estimate D2E/DX2 ! ! R20 R(19,20) 1.3215 estimate D2E/DX2 ! ! R21 R(21,22) 1.454 estimate D2E/DX2 ! ! R22 R(22,23) 0.9773 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5482 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4036 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.695 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2847 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.7308 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0962 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.1714 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.7914 estimate D2E/DX2 ! ! A9 A(2,5,19) 108.5366 estimate D2E/DX2 ! ! A10 A(6,5,15) 111.4238 estimate D2E/DX2 ! ! A11 A(6,5,19) 103.8725 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.5454 estimate D2E/DX2 ! ! A13 A(5,6,7) 105.4248 estimate D2E/DX2 ! ! A14 A(5,6,8) 116.5516 estimate D2E/DX2 ! ! A15 A(5,6,21) 110.9607 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.6182 estimate D2E/DX2 ! ! A17 A(7,6,21) 100.7261 estimate D2E/DX2 ! ! A18 A(8,6,21) 113.0122 estimate D2E/DX2 ! ! A19 A(6,8,9) 107.7286 estimate D2E/DX2 ! ! A20 A(6,8,10) 109.7998 estimate D2E/DX2 ! ! A21 A(6,8,11) 112.769 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.9539 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.2584 estimate D2E/DX2 ! ! A24 A(10,8,11) 110.1337 estimate D2E/DX2 ! ! A25 A(8,11,12) 111.2237 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.2761 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.2311 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.0051 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.2338 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.742 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.5586 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.2487 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9079 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.3461 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3455 estimate D2E/DX2 ! ! A36 A(17,15,18) 109.3716 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5095 estimate D2E/DX2 ! ! A38 A(6,21,22) 110.7361 estimate D2E/DX2 ! ! A39 A(21,22,23) 101.9706 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 64.3221 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -168.879 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -50.4232 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -56.1021 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 70.6968 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -170.8474 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -175.1893 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -48.3904 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 70.0654 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 71.945 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -48.5932 estimate D2E/DX2 ! ! D12 D(2,5,6,21) -179.8483 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -55.0478 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -175.586 estimate D2E/DX2 ! ! D15 D(15,5,6,21) 53.1589 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -170.5452 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 68.9165 estimate D2E/DX2 ! ! D18 D(19,5,6,21) -62.3386 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -58.6015 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -178.373 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 60.3396 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 69.1392 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -50.6323 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -171.9197 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -177.6458 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 62.5827 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -58.7046 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -56.4907 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -177.174 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 64.6177 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 58.0986 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -58.0353 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 178.7439 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -60.724 estimate D2E/DX2 ! ! D35 D(7,6,8,10) -176.8579 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 59.9213 estimate D2E/DX2 ! ! D37 D(21,6,8,9) -171.6068 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 72.2592 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -50.9616 estimate D2E/DX2 ! ! D40 D(5,6,21,22) 86.5181 estimate D2E/DX2 ! ! D41 D(7,6,21,22) -162.2311 estimate D2E/DX2 ! ! D42 D(8,6,21,22) -46.5422 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 63.6044 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -56.8645 estimate D2E/DX2 ! ! D45 D(6,8,11,14) -176.3389 estimate D2E/DX2 ! ! D46 D(9,8,11,12) -176.6293 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 62.9018 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -56.5726 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -59.4305 estimate D2E/DX2 ! ! D50 D(10,8,11,13) -179.8994 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 60.6262 estimate D2E/DX2 ! ! D52 D(6,21,22,23) -80.88 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.970606 -2.097321 -1.023207 2 6 0 1.378927 -1.777610 -0.060894 3 1 0 1.057148 -2.489252 0.708144 4 1 0 2.469818 -1.808290 -0.121588 5 6 0 0.913092 -0.370470 0.310996 6 6 0 -0.623692 -0.273195 0.533647 7 1 0 -0.814821 -0.791024 1.485116 8 6 0 -1.513883 -0.894566 -0.549326 9 1 0 -1.244716 -1.953857 -0.635501 10 1 0 -1.298760 -0.430769 -1.517317 11 6 0 -3.008461 -0.777080 -0.228367 12 1 0 -3.324771 0.268712 -0.193812 13 1 0 -3.244982 -1.235305 0.740698 14 1 0 -3.601978 -1.289763 -0.993989 15 6 0 1.686961 0.186216 1.506455 16 1 0 1.558815 -0.478656 2.368316 17 1 0 1.327425 1.180802 1.782731 18 1 0 2.753025 0.239135 1.268025 19 8 0 1.166001 0.539506 -0.855048 20 8 0 2.427556 0.554218 -1.248327 21 8 0 -1.010350 1.070674 0.877517 22 8 0 -1.242130 1.862073 -0.320030 23 1 0 -0.333085 2.114052 -0.575568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093155 0.000000 3 H 1.777266 1.096082 0.000000 4 H 1.773159 1.093009 1.774204 0.000000 5 C 2.182984 1.528184 2.160490 2.162834 0.000000 6 C 2.879760 2.574340 2.786859 3.515061 1.555873 7 H 3.344525 2.859376 2.644226 3.795416 2.130987 8 C 2.800691 3.063769 3.276348 4.109468 2.627744 9 H 2.253564 2.691605 2.718567 3.752740 2.838857 10 H 2.858594 3.332440 3.839314 4.248271 2.870306 11 C 4.267058 4.503141 4.509741 5.575512 3.979299 12 H 4.973557 5.131265 5.255578 6.156006 4.315422 13 H 4.650335 4.724106 4.481268 5.807821 4.268743 14 H 4.643439 5.090980 5.103282 6.156026 4.788940 15 C 3.482369 2.531419 2.862183 2.690993 1.529018 16 H 3.803747 2.760562 2.655247 2.966054 2.158988 17 H 4.329746 3.486231 3.833678 3.723730 2.178100 18 H 3.726364 2.778746 3.260914 2.490618 2.161684 19 O 2.649399 2.458667 3.410102 2.783891 1.500559 20 O 3.033816 2.819050 3.868915 2.617780 2.362231 21 O 4.192032 3.834316 4.120232 4.625820 2.469306 22 O 4.589930 4.492703 5.027708 5.223935 3.166611 23 H 4.431214 4.282629 4.977055 4.842224 2.917499 6 7 8 9 10 6 C 0.000000 7 H 1.099987 0.000000 8 C 1.533419 2.153686 0.000000 9 H 2.139440 2.456422 1.096346 0.000000 10 H 2.164948 3.062447 1.094711 1.760772 0.000000 11 C 2.553760 2.783572 1.533160 2.159018 2.168963 12 H 2.849331 3.200264 2.181495 3.075960 2.519059 13 H 2.799944 2.580160 2.185628 2.532055 3.087667 14 H 3.498181 3.763369 2.171186 2.475120 2.513276 15 C 2.548829 2.685957 3.954710 4.214572 4.293996 16 H 2.858594 2.551816 4.257592 4.365652 4.823502 17 H 2.735174 2.926754 4.221217 4.721212 4.514900 18 H 3.493424 3.719930 4.774363 4.941109 4.962244 19 O 2.406649 3.342205 3.054801 3.475143 2.730399 20 O 3.629071 4.449089 4.257055 4.489051 3.863675 21 O 1.440047 1.968077 2.480241 3.389976 2.841257 22 O 2.381302 3.237293 2.779476 3.828949 2.587243 23 H 2.648350 3.594156 3.232144 4.169238 2.880197 11 12 13 14 15 11 C 0.000000 12 H 1.093127 0.000000 13 H 1.097725 1.772496 0.000000 14 H 1.096031 1.773689 1.771878 0.000000 15 C 5.097503 5.292936 5.189525 6.033540 0.000000 16 H 5.262303 5.565292 5.128170 6.212630 1.096029 17 H 5.165048 5.136298 5.275444 6.173563 1.093067 18 H 6.038758 6.251196 6.199043 6.916668 1.093683 19 O 4.421794 4.547262 5.015290 5.108733 2.443954 20 O 5.688845 5.855150 6.271866 6.310328 2.876235 21 O 2.937622 2.673468 3.214007 3.973756 2.907459 22 O 3.177020 2.625285 3.838009 3.994643 3.837202 23 H 3.954343 3.535704 4.629243 4.737794 3.483096 16 17 18 19 20 16 H 0.000000 17 H 1.774895 0.000000 18 H 1.775388 1.784375 0.000000 19 O 3.403092 2.719411 2.667641 0.000000 20 O 3.860265 3.284845 2.556802 1.321516 0.000000 21 O 3.350151 2.509329 3.873880 2.832035 4.074940 22 O 4.533377 3.389446 4.595336 2.799022 4.004849 23 H 4.355212 3.031472 4.054408 2.191931 3.241423 21 22 23 21 O 0.000000 22 O 1.454013 0.000000 23 H 1.912794 0.977321 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.970606 2.097321 -1.023207 2 6 0 -1.378927 1.777610 -0.060894 3 1 0 -1.057148 2.489252 0.708144 4 1 0 -2.469818 1.808290 -0.121588 5 6 0 -0.913092 0.370470 0.310996 6 6 0 0.623692 0.273195 0.533647 7 1 0 0.814821 0.791024 1.485116 8 6 0 1.513883 0.894566 -0.549326 9 1 0 1.244716 1.953857 -0.635501 10 1 0 1.298760 0.430769 -1.517317 11 6 0 3.008461 0.777080 -0.228367 12 1 0 3.324771 -0.268712 -0.193812 13 1 0 3.244982 1.235305 0.740698 14 1 0 3.601978 1.289763 -0.993989 15 6 0 -1.686961 -0.186216 1.506455 16 1 0 -1.558815 0.478656 2.368316 17 1 0 -1.327425 -1.180802 1.782731 18 1 0 -2.753025 -0.239135 1.268025 19 8 0 -1.166001 -0.539506 -0.855048 20 8 0 -2.427556 -0.554218 -1.248327 21 8 0 1.010350 -1.070674 0.877517 22 8 0 1.242130 -1.862073 -0.320030 23 1 0 0.333085 -2.114052 -0.575568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8463592 0.9550683 0.8524446 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.7996370378 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 613.7834781701 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.178642928 A.U. after 20 cycles NFock= 20 Conv=0.29D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37900 -19.33450 -19.31903 -19.30881 -10.37842 Alpha occ. eigenvalues -- -10.36212 -10.29966 -10.29609 -10.29349 -10.27736 Alpha occ. eigenvalues -- -1.29980 -1.22268 -1.02742 -0.99166 -0.89564 Alpha occ. eigenvalues -- -0.87488 -0.81149 -0.78338 -0.70710 -0.68363 Alpha occ. eigenvalues -- -0.62412 -0.60911 -0.60274 -0.59163 -0.57241 Alpha occ. eigenvalues -- -0.54486 -0.53544 -0.51437 -0.50427 -0.49646 Alpha occ. eigenvalues -- -0.49266 -0.48716 -0.46820 -0.45689 -0.44087 Alpha occ. eigenvalues -- -0.43055 -0.42840 -0.38647 -0.37626 -0.37481 Alpha occ. eigenvalues -- -0.36631 Alpha virt. eigenvalues -- 0.02623 0.03350 0.03671 0.04115 0.05099 Alpha virt. eigenvalues -- 0.05348 0.05615 0.05682 0.06426 0.07557 Alpha virt. eigenvalues -- 0.07674 0.07933 0.08718 0.08943 0.10323 Alpha virt. eigenvalues -- 0.10671 0.10825 0.11059 0.11436 0.12292 Alpha virt. eigenvalues -- 0.12362 0.13070 0.13427 0.13721 0.14147 Alpha virt. eigenvalues -- 0.14443 0.14720 0.15023 0.15555 0.16053 Alpha virt. eigenvalues -- 0.16766 0.17066 0.17188 0.17613 0.18446 Alpha virt. eigenvalues -- 0.19311 0.19450 0.19697 0.19816 0.20752 Alpha virt. eigenvalues -- 0.20998 0.21885 0.22201 0.22666 0.22866 Alpha virt. eigenvalues -- 0.23161 0.23608 0.23973 0.24621 0.24931 Alpha virt. eigenvalues -- 0.25436 0.25519 0.26075 0.27194 0.27388 Alpha virt. eigenvalues -- 0.28012 0.28209 0.28366 0.29135 0.30164 Alpha virt. eigenvalues -- 0.30218 0.30795 0.31306 0.31551 0.32019 Alpha virt. eigenvalues -- 0.32776 0.33000 0.33196 0.33766 0.34662 Alpha virt. eigenvalues -- 0.35085 0.35591 0.35718 0.35980 0.36707 Alpha virt. eigenvalues -- 0.37254 0.37413 0.37852 0.38002 0.38420 Alpha virt. eigenvalues -- 0.38650 0.39250 0.39490 0.39888 0.40083 Alpha virt. eigenvalues -- 0.40712 0.41563 0.41707 0.42177 0.42640 Alpha virt. eigenvalues -- 0.43146 0.43286 0.43862 0.44772 0.44940 Alpha virt. eigenvalues -- 0.45437 0.45516 0.46291 0.46700 0.47180 Alpha virt. eigenvalues -- 0.47520 0.47932 0.48554 0.48856 0.49011 Alpha virt. eigenvalues -- 0.49464 0.49702 0.50111 0.51139 0.51445 Alpha virt. eigenvalues -- 0.51841 0.52628 0.53134 0.53681 0.54073 Alpha virt. eigenvalues -- 0.54374 0.54920 0.55270 0.55696 0.56485 Alpha virt. eigenvalues -- 0.56937 0.57242 0.57759 0.58192 0.59422 Alpha virt. eigenvalues -- 0.59669 0.59786 0.60346 0.60767 0.61411 Alpha virt. eigenvalues -- 0.61958 0.62684 0.63101 0.63504 0.64782 Alpha virt. eigenvalues -- 0.64936 0.65461 0.66111 0.67034 0.67219 Alpha virt. eigenvalues -- 0.68436 0.69230 0.70122 0.70381 0.71061 Alpha virt. eigenvalues -- 0.71391 0.72563 0.73338 0.73761 0.74654 Alpha virt. eigenvalues -- 0.74852 0.75479 0.75982 0.76800 0.77217 Alpha virt. eigenvalues -- 0.77667 0.78402 0.78926 0.79946 0.80359 Alpha virt. eigenvalues -- 0.81182 0.81808 0.82025 0.82454 0.83215 Alpha virt. eigenvalues -- 0.83464 0.83681 0.84873 0.85020 0.86189 Alpha virt. eigenvalues -- 0.86639 0.87173 0.87512 0.87984 0.88000 Alpha virt. eigenvalues -- 0.88588 0.89650 0.90231 0.90941 0.91263 Alpha virt. eigenvalues -- 0.91885 0.92127 0.93206 0.93821 0.93862 Alpha virt. eigenvalues -- 0.95021 0.95295 0.95829 0.95951 0.97078 Alpha virt. eigenvalues -- 0.97399 0.97805 0.98348 0.98969 0.99493 Alpha virt. eigenvalues -- 1.00003 1.00582 1.01206 1.02264 1.02415 Alpha virt. eigenvalues -- 1.02652 1.03675 1.04039 1.04838 1.05439 Alpha virt. eigenvalues -- 1.06033 1.06504 1.06948 1.08377 1.08619 Alpha virt. eigenvalues -- 1.09291 1.09357 1.09781 1.10690 1.11355 Alpha virt. eigenvalues -- 1.11644 1.12822 1.13386 1.14203 1.14773 Alpha virt. eigenvalues -- 1.15411 1.15544 1.16374 1.17340 1.17567 Alpha virt. eigenvalues -- 1.18253 1.18572 1.19172 1.19861 1.20570 Alpha virt. eigenvalues -- 1.21869 1.23065 1.23510 1.24197 1.24682 Alpha virt. eigenvalues -- 1.25501 1.26250 1.27158 1.27266 1.27814 Alpha virt. eigenvalues -- 1.28894 1.30075 1.30495 1.31028 1.31544 Alpha virt. eigenvalues -- 1.32422 1.32975 1.33546 1.34081 1.34794 Alpha virt. eigenvalues -- 1.35317 1.36454 1.37193 1.37648 1.38304 Alpha virt. eigenvalues -- 1.40118 1.40360 1.40638 1.41778 1.42229 Alpha virt. eigenvalues -- 1.42571 1.42931 1.44136 1.44842 1.45591 Alpha virt. eigenvalues -- 1.46267 1.46644 1.47509 1.48189 1.48724 Alpha virt. eigenvalues -- 1.49054 1.49805 1.51262 1.51721 1.52146 Alpha virt. eigenvalues -- 1.53088 1.53881 1.54621 1.55347 1.55878 Alpha virt. eigenvalues -- 1.56659 1.57313 1.57731 1.58099 1.58799 Alpha virt. eigenvalues -- 1.58941 1.60153 1.61448 1.61699 1.61982 Alpha virt. eigenvalues -- 1.62463 1.62624 1.63552 1.64121 1.65277 Alpha virt. eigenvalues -- 1.65991 1.66562 1.68105 1.68228 1.68582 Alpha virt. eigenvalues -- 1.69443 1.69806 1.71253 1.71613 1.72361 Alpha virt. eigenvalues -- 1.72638 1.73320 1.73816 1.74379 1.74652 Alpha virt. eigenvalues -- 1.75540 1.75726 1.76882 1.77173 1.78017 Alpha virt. eigenvalues -- 1.79171 1.79527 1.80510 1.81150 1.81875 Alpha virt. eigenvalues -- 1.82706 1.83418 1.84184 1.85069 1.85803 Alpha virt. eigenvalues -- 1.86593 1.86954 1.88410 1.88763 1.90138 Alpha virt. eigenvalues -- 1.91001 1.91793 1.92295 1.92774 1.94403 Alpha virt. eigenvalues -- 1.95039 1.95645 1.96705 1.97084 1.97645 Alpha virt. eigenvalues -- 1.98552 1.99681 2.00869 2.01161 2.02699 Alpha virt. eigenvalues -- 2.03596 2.04792 2.05019 2.05995 2.06922 Alpha virt. eigenvalues -- 2.08967 2.09392 2.09464 2.11065 2.12609 Alpha virt. eigenvalues -- 2.13077 2.13228 2.13723 2.14176 2.15773 Alpha virt. eigenvalues -- 2.16308 2.17529 2.18003 2.19175 2.19742 Alpha virt. eigenvalues -- 2.20645 2.21268 2.21876 2.22995 2.23730 Alpha virt. eigenvalues -- 2.25146 2.25833 2.26932 2.27364 2.28787 Alpha virt. eigenvalues -- 2.29025 2.29885 2.31417 2.32684 2.33310 Alpha virt. eigenvalues -- 2.33616 2.35172 2.35900 2.36173 2.37892 Alpha virt. eigenvalues -- 2.39664 2.40943 2.41591 2.42467 2.43204 Alpha virt. eigenvalues -- 2.44979 2.46807 2.47323 2.48037 2.49837 Alpha virt. eigenvalues -- 2.52337 2.54191 2.54895 2.57108 2.57878 Alpha virt. eigenvalues -- 2.58586 2.59551 2.61619 2.62530 2.63752 Alpha virt. eigenvalues -- 2.65718 2.66812 2.68322 2.69969 2.70236 Alpha virt. eigenvalues -- 2.73294 2.74591 2.76512 2.77570 2.79031 Alpha virt. eigenvalues -- 2.80082 2.81000 2.83857 2.87284 2.87824 Alpha virt. eigenvalues -- 2.89389 2.92484 2.94361 2.95565 2.98025 Alpha virt. eigenvalues -- 2.99355 3.00351 3.04598 3.05119 3.07419 Alpha virt. eigenvalues -- 3.09310 3.09853 3.12585 3.14159 3.15084 Alpha virt. eigenvalues -- 3.17755 3.20738 3.21744 3.22605 3.26325 Alpha virt. eigenvalues -- 3.26963 3.27519 3.29003 3.29968 3.30653 Alpha virt. eigenvalues -- 3.31157 3.32385 3.33079 3.35334 3.36997 Alpha virt. eigenvalues -- 3.37071 3.40395 3.40799 3.42568 3.43978 Alpha virt. eigenvalues -- 3.44732 3.44988 3.47285 3.47527 3.48206 Alpha virt. eigenvalues -- 3.49862 3.50940 3.53123 3.53675 3.54098 Alpha virt. eigenvalues -- 3.55123 3.55860 3.56994 3.58719 3.59066 Alpha virt. eigenvalues -- 3.60347 3.61284 3.62163 3.64077 3.65939 Alpha virt. eigenvalues -- 3.66095 3.67653 3.68235 3.68963 3.69614 Alpha virt. eigenvalues -- 3.69960 3.70832 3.71525 3.72644 3.73352 Alpha virt. eigenvalues -- 3.74246 3.75574 3.77317 3.78174 3.79282 Alpha virt. eigenvalues -- 3.80373 3.81515 3.82367 3.83439 3.83861 Alpha virt. eigenvalues -- 3.85907 3.86543 3.88283 3.89638 3.90739 Alpha virt. eigenvalues -- 3.91924 3.93119 3.93497 3.95543 3.96912 Alpha virt. eigenvalues -- 3.97274 3.98145 3.99673 4.00738 4.01945 Alpha virt. eigenvalues -- 4.02203 4.03538 4.04016 4.05767 4.07187 Alpha virt. eigenvalues -- 4.08926 4.09141 4.09663 4.10640 4.11442 Alpha virt. eigenvalues -- 4.13046 4.13928 4.15267 4.16719 4.17053 Alpha virt. eigenvalues -- 4.18812 4.19394 4.22305 4.22698 4.23543 Alpha virt. eigenvalues -- 4.23797 4.27073 4.29920 4.30579 4.31924 Alpha virt. eigenvalues -- 4.33008 4.33528 4.34948 4.36298 4.38143 Alpha virt. eigenvalues -- 4.39427 4.41345 4.41475 4.43213 4.44325 Alpha virt. eigenvalues -- 4.45847 4.47681 4.47979 4.49281 4.50042 Alpha virt. eigenvalues -- 4.52364 4.53343 4.54840 4.57044 4.57943 Alpha virt. eigenvalues -- 4.58907 4.60235 4.60260 4.62046 4.62604 Alpha virt. eigenvalues -- 4.64105 4.65239 4.66236 4.67051 4.68577 Alpha virt. eigenvalues -- 4.69795 4.71029 4.73142 4.74035 4.75393 Alpha virt. eigenvalues -- 4.76085 4.77837 4.78870 4.79835 4.80774 Alpha virt. eigenvalues -- 4.82905 4.84447 4.88112 4.89327 4.90511 Alpha virt. eigenvalues -- 4.92579 4.94047 4.94489 4.96146 4.97112 Alpha virt. eigenvalues -- 5.00694 5.01727 5.02777 5.03804 5.04149 Alpha virt. eigenvalues -- 5.05394 5.06134 5.07679 5.08746 5.11652 Alpha virt. eigenvalues -- 5.11973 5.12898 5.14408 5.15628 5.15984 Alpha virt. eigenvalues -- 5.17464 5.19873 5.20949 5.21981 5.22427 Alpha virt. eigenvalues -- 5.25083 5.25759 5.26473 5.26838 5.28731 Alpha virt. eigenvalues -- 5.30044 5.31485 5.32396 5.35909 5.38271 Alpha virt. eigenvalues -- 5.41192 5.42097 5.43864 5.45290 5.46863 Alpha virt. eigenvalues -- 5.48793 5.50072 5.52175 5.53318 5.55483 Alpha virt. eigenvalues -- 5.57741 5.58196 5.60632 5.64063 5.66162 Alpha virt. eigenvalues -- 5.70464 5.70649 5.75442 5.78524 5.78765 Alpha virt. eigenvalues -- 5.83122 5.83623 5.88079 5.90489 5.92133 Alpha virt. eigenvalues -- 5.95596 5.95958 5.97564 5.98861 6.00257 Alpha virt. eigenvalues -- 6.02829 6.04618 6.06684 6.08558 6.12869 Alpha virt. eigenvalues -- 6.13756 6.19862 6.26679 6.27588 6.29155 Alpha virt. eigenvalues -- 6.30924 6.34379 6.40719 6.44618 6.47305 Alpha virt. eigenvalues -- 6.49585 6.50456 6.52398 6.55989 6.58297 Alpha virt. eigenvalues -- 6.59373 6.60339 6.63484 6.65088 6.65871 Alpha virt. eigenvalues -- 6.66951 6.70498 6.72420 6.73779 6.77221 Alpha virt. eigenvalues -- 6.78178 6.79329 6.80495 6.82258 6.84585 Alpha virt. eigenvalues -- 6.91404 6.93315 6.94271 6.99833 7.01142 Alpha virt. eigenvalues -- 7.03062 7.04714 7.05489 7.09116 7.12840 Alpha virt. eigenvalues -- 7.14833 7.19572 7.23682 7.27196 7.31284 Alpha virt. eigenvalues -- 7.36390 7.39308 7.42386 7.46178 7.49318 Alpha virt. eigenvalues -- 7.67907 7.72112 7.79543 7.87873 7.96873 Alpha virt. eigenvalues -- 8.16815 8.35623 8.40010 13.53711 15.53786 Alpha virt. eigenvalues -- 15.61967 15.83741 17.31553 17.49469 17.77991 Alpha virt. eigenvalues -- 17.97275 18.47469 19.50306 Beta occ. eigenvalues -- -19.37041 -19.31902 -19.31736 -19.30879 -10.37874 Beta occ. eigenvalues -- -10.36213 -10.29951 -10.29608 -10.29329 -10.27736 Beta occ. eigenvalues -- -1.27121 -1.22237 -1.02522 -0.96767 -0.88410 Beta occ. eigenvalues -- -0.86945 -0.81037 -0.78246 -0.70560 -0.67576 Beta occ. eigenvalues -- -0.61914 -0.60565 -0.59131 -0.56958 -0.55137 Beta occ. eigenvalues -- -0.53792 -0.53377 -0.50543 -0.49957 -0.49322 Beta occ. eigenvalues -- -0.49084 -0.47368 -0.46657 -0.44731 -0.43913 Beta occ. eigenvalues -- -0.42850 -0.42532 -0.38403 -0.36703 -0.35649 Beta virt. eigenvalues -- -0.04391 0.02631 0.03366 0.03706 0.04125 Beta virt. eigenvalues -- 0.05102 0.05359 0.05627 0.05730 0.06440 Beta virt. eigenvalues -- 0.07568 0.07705 0.07930 0.08754 0.08952 Beta virt. eigenvalues -- 0.10474 0.10700 0.10950 0.11109 0.11458 Beta virt. eigenvalues -- 0.12338 0.12389 0.13197 0.13523 0.13785 Beta virt. eigenvalues -- 0.14199 0.14476 0.14753 0.15070 0.15570 Beta virt. eigenvalues -- 0.16114 0.16879 0.17141 0.17358 0.17653 Beta virt. eigenvalues -- 0.18670 0.19332 0.19469 0.19789 0.19895 Beta virt. eigenvalues -- 0.21005 0.21127 0.22122 0.22284 0.22720 Beta virt. eigenvalues -- 0.22869 0.23418 0.23670 0.24047 0.24698 Beta virt. eigenvalues -- 0.25026 0.25543 0.25617 0.26174 0.27287 Beta virt. eigenvalues -- 0.27412 0.28097 0.28440 0.28564 0.29158 Beta virt. eigenvalues -- 0.30184 0.30264 0.30829 0.31359 0.31634 Beta virt. eigenvalues -- 0.32083 0.32835 0.33048 0.33243 0.33784 Beta virt. eigenvalues -- 0.34769 0.35128 0.35628 0.35755 0.35992 Beta virt. eigenvalues -- 0.36749 0.37273 0.37424 0.37865 0.38030 Beta virt. eigenvalues -- 0.38437 0.38667 0.39258 0.39550 0.39891 Beta virt. eigenvalues -- 0.40108 0.40727 0.41584 0.41726 0.42212 Beta virt. eigenvalues -- 0.42682 0.43206 0.43342 0.43876 0.44810 Beta virt. eigenvalues -- 0.44966 0.45458 0.45566 0.46301 0.46746 Beta virt. eigenvalues -- 0.47201 0.47550 0.47961 0.48578 0.48866 Beta virt. eigenvalues -- 0.49024 0.49484 0.49711 0.50161 0.51165 Beta virt. eigenvalues -- 0.51476 0.51862 0.52646 0.53156 0.53692 Beta virt. eigenvalues -- 0.54137 0.54381 0.54946 0.55273 0.55796 Beta virt. eigenvalues -- 0.56527 0.56975 0.57270 0.57766 0.58214 Beta virt. eigenvalues -- 0.59459 0.59694 0.59820 0.60365 0.60819 Beta virt. eigenvalues -- 0.61490 0.61971 0.62705 0.63129 0.63555 Beta virt. eigenvalues -- 0.64821 0.64992 0.65518 0.66127 0.67035 Beta virt. eigenvalues -- 0.67269 0.68602 0.69292 0.70206 0.70480 Beta virt. eigenvalues -- 0.71220 0.71448 0.72612 0.73391 0.73788 Beta virt. eigenvalues -- 0.74696 0.74870 0.75560 0.76013 0.76845 Beta virt. eigenvalues -- 0.77237 0.77816 0.78530 0.78953 0.80034 Beta virt. eigenvalues -- 0.80396 0.81399 0.81874 0.82135 0.82504 Beta virt. eigenvalues -- 0.83286 0.83559 0.83756 0.84988 0.85221 Beta virt. eigenvalues -- 0.86261 0.86683 0.87202 0.87604 0.88033 Beta virt. eigenvalues -- 0.88094 0.88606 0.89732 0.90286 0.90985 Beta virt. eigenvalues -- 0.91319 0.91941 0.92222 0.93257 0.93884 Beta virt. eigenvalues -- 0.94047 0.95061 0.95385 0.95946 0.96062 Beta virt. eigenvalues -- 0.97122 0.97487 0.97906 0.98404 0.99034 Beta virt. eigenvalues -- 0.99521 1.00030 1.00665 1.01259 1.02321 Beta virt. eigenvalues -- 1.02502 1.02702 1.03687 1.04060 1.04978 Beta virt. eigenvalues -- 1.05475 1.06108 1.06715 1.06989 1.08476 Beta virt. eigenvalues -- 1.08684 1.09313 1.09481 1.09801 1.10752 Beta virt. eigenvalues -- 1.11420 1.11683 1.12848 1.13433 1.14253 Beta virt. eigenvalues -- 1.14784 1.15429 1.15575 1.16398 1.17373 Beta virt. eigenvalues -- 1.17567 1.18285 1.18611 1.19193 1.19880 Beta virt. eigenvalues -- 1.20611 1.21892 1.23115 1.23546 1.24225 Beta virt. eigenvalues -- 1.24729 1.25518 1.26275 1.27263 1.27329 Beta virt. eigenvalues -- 1.27851 1.28915 1.30113 1.30557 1.31129 Beta virt. eigenvalues -- 1.31577 1.32473 1.32980 1.33598 1.34164 Beta virt. eigenvalues -- 1.34860 1.35340 1.36601 1.37232 1.37666 Beta virt. eigenvalues -- 1.38373 1.40148 1.40523 1.40732 1.41937 Beta virt. eigenvalues -- 1.42261 1.42744 1.42998 1.44385 1.44873 Beta virt. eigenvalues -- 1.45752 1.46368 1.46707 1.47633 1.48316 Beta virt. eigenvalues -- 1.48784 1.49111 1.49865 1.51389 1.51750 Beta virt. eigenvalues -- 1.52162 1.53199 1.53951 1.54692 1.55411 Beta virt. eigenvalues -- 1.55922 1.56683 1.57441 1.57793 1.58182 Beta virt. eigenvalues -- 1.58875 1.59001 1.60179 1.61466 1.61713 Beta virt. eigenvalues -- 1.62001 1.62483 1.62678 1.63596 1.64146 Beta virt. eigenvalues -- 1.65345 1.66009 1.66587 1.68144 1.68340 Beta virt. eigenvalues -- 1.68644 1.69539 1.69849 1.71386 1.71702 Beta virt. eigenvalues -- 1.72423 1.72698 1.73502 1.73955 1.74434 Beta virt. eigenvalues -- 1.74734 1.75589 1.75817 1.77029 1.77221 Beta virt. eigenvalues -- 1.78106 1.79266 1.79546 1.80608 1.81197 Beta virt. eigenvalues -- 1.81973 1.82823 1.83511 1.84262 1.85114 Beta virt. eigenvalues -- 1.85961 1.86634 1.87163 1.88434 1.88841 Beta virt. eigenvalues -- 1.90302 1.91088 1.91910 1.92532 1.92925 Beta virt. eigenvalues -- 1.94479 1.95096 1.95724 1.96801 1.97225 Beta virt. eigenvalues -- 1.97878 1.98681 1.99908 2.01002 2.01278 Beta virt. eigenvalues -- 2.02781 2.03684 2.04932 2.05210 2.06106 Beta virt. eigenvalues -- 2.07034 2.09234 2.09517 2.09566 2.11451 Beta virt. eigenvalues -- 2.12720 2.13171 2.13463 2.13862 2.14352 Beta virt. eigenvalues -- 2.16068 2.16415 2.17708 2.18258 2.19320 Beta virt. eigenvalues -- 2.20031 2.21164 2.21557 2.22244 2.23597 Beta virt. eigenvalues -- 2.24014 2.25499 2.25956 2.27276 2.27888 Beta virt. eigenvalues -- 2.29112 2.29290 2.30135 2.31641 2.33121 Beta virt. eigenvalues -- 2.33365 2.33844 2.35464 2.36337 2.36559 Beta virt. eigenvalues -- 2.38014 2.39897 2.41183 2.41822 2.42670 Beta virt. eigenvalues -- 2.43315 2.45156 2.46957 2.47463 2.48169 Beta virt. eigenvalues -- 2.50007 2.52678 2.54471 2.55120 2.57305 Beta virt. eigenvalues -- 2.58141 2.59000 2.59774 2.61820 2.62775 Beta virt. eigenvalues -- 2.63994 2.65920 2.66940 2.68507 2.70129 Beta virt. eigenvalues -- 2.70574 2.73514 2.74738 2.76606 2.77993 Beta virt. eigenvalues -- 2.79217 2.80341 2.81136 2.84042 2.87521 Beta virt. eigenvalues -- 2.88035 2.89647 2.92671 2.94582 2.95787 Beta virt. eigenvalues -- 2.98233 2.99511 3.00500 3.04777 3.05533 Beta virt. eigenvalues -- 3.07543 3.09478 3.10127 3.12687 3.14328 Beta virt. eigenvalues -- 3.15430 3.17863 3.20792 3.21798 3.22658 Beta virt. eigenvalues -- 3.26445 3.27079 3.27747 3.29048 3.30289 Beta virt. eigenvalues -- 3.30975 3.31425 3.32730 3.33152 3.35665 Beta virt. eigenvalues -- 3.37069 3.37218 3.40627 3.40872 3.42837 Beta virt. eigenvalues -- 3.44056 3.44962 3.45089 3.47366 3.47636 Beta virt. eigenvalues -- 3.48224 3.49910 3.50993 3.53187 3.53737 Beta virt. eigenvalues -- 3.54133 3.55155 3.55968 3.57117 3.58780 Beta virt. eigenvalues -- 3.59096 3.60395 3.61324 3.62187 3.64143 Beta virt. eigenvalues -- 3.66005 3.66179 3.67736 3.68288 3.69012 Beta virt. eigenvalues -- 3.69659 3.70020 3.70898 3.71593 3.72762 Beta virt. eigenvalues -- 3.73407 3.74267 3.75604 3.77347 3.78213 Beta virt. eigenvalues -- 3.79393 3.80423 3.81536 3.82385 3.83520 Beta virt. eigenvalues -- 3.83917 3.85949 3.86624 3.88368 3.89734 Beta virt. eigenvalues -- 3.90787 3.91990 3.93168 3.93527 3.95616 Beta virt. eigenvalues -- 3.97011 3.97338 3.98204 3.99746 4.00792 Beta virt. eigenvalues -- 4.02012 4.02240 4.03605 4.04079 4.05871 Beta virt. eigenvalues -- 4.07240 4.08981 4.09195 4.09752 4.10673 Beta virt. eigenvalues -- 4.11494 4.13111 4.13985 4.15333 4.16778 Beta virt. eigenvalues -- 4.17104 4.18904 4.19555 4.22332 4.22762 Beta virt. eigenvalues -- 4.23657 4.23902 4.27144 4.30066 4.30802 Beta virt. eigenvalues -- 4.32014 4.33109 4.33646 4.35246 4.36398 Beta virt. eigenvalues -- 4.38227 4.39541 4.41434 4.41581 4.43608 Beta virt. eigenvalues -- 4.44614 4.46037 4.47845 4.48055 4.49403 Beta virt. eigenvalues -- 4.50124 4.52596 4.53462 4.54886 4.57157 Beta virt. eigenvalues -- 4.58321 4.58972 4.60342 4.60564 4.62231 Beta virt. eigenvalues -- 4.62699 4.64360 4.65314 4.67037 4.67269 Beta virt. eigenvalues -- 4.68677 4.70147 4.71128 4.73265 4.74817 Beta virt. eigenvalues -- 4.75909 4.76147 4.78251 4.79156 4.80276 Beta virt. eigenvalues -- 4.81043 4.83223 4.84683 4.88296 4.89624 Beta virt. eigenvalues -- 4.90601 4.92722 4.94230 4.94645 4.96417 Beta virt. eigenvalues -- 4.97209 5.00752 5.01769 5.02857 5.03970 Beta virt. eigenvalues -- 5.04172 5.05422 5.06229 5.07726 5.08797 Beta virt. eigenvalues -- 5.11703 5.12032 5.12986 5.14507 5.15684 Beta virt. eigenvalues -- 5.16044 5.17594 5.19892 5.20975 5.22027 Beta virt. eigenvalues -- 5.22459 5.25162 5.25835 5.26530 5.26887 Beta virt. eigenvalues -- 5.28768 5.30142 5.31523 5.32503 5.35932 Beta virt. eigenvalues -- 5.38299 5.41235 5.42175 5.43889 5.45318 Beta virt. eigenvalues -- 5.46952 5.48845 5.50114 5.52201 5.53358 Beta virt. eigenvalues -- 5.55529 5.57808 5.58292 5.60680 5.64110 Beta virt. eigenvalues -- 5.66188 5.70509 5.70681 5.75575 5.78619 Beta virt. eigenvalues -- 5.79717 5.83244 5.84003 5.88142 5.90573 Beta virt. eigenvalues -- 5.92361 5.95642 5.96039 5.97673 5.99421 Beta virt. eigenvalues -- 6.00587 6.03159 6.04853 6.06830 6.09065 Beta virt. eigenvalues -- 6.13027 6.15770 6.20175 6.28191 6.29413 Beta virt. eigenvalues -- 6.32032 6.33185 6.36792 6.40825 6.44951 Beta virt. eigenvalues -- 6.48254 6.50090 6.52499 6.52867 6.56404 Beta virt. eigenvalues -- 6.58413 6.59964 6.61356 6.64100 6.66326 Beta virt. eigenvalues -- 6.66507 6.68051 6.71133 6.73281 6.74786 Beta virt. eigenvalues -- 6.77606 6.79375 6.80203 6.81223 6.86411 Beta virt. eigenvalues -- 6.88033 6.92556 6.93977 6.94693 7.00027 Beta virt. eigenvalues -- 7.01590 7.04587 7.05352 7.07964 7.10415 Beta virt. eigenvalues -- 7.14023 7.16003 7.21694 7.24293 7.27918 Beta virt. eigenvalues -- 7.32651 7.38588 7.40002 7.43401 7.46864 Beta virt. eigenvalues -- 7.51791 7.68060 7.72144 7.80439 7.88050 Beta virt. eigenvalues -- 7.98077 8.16827 8.35701 8.40947 13.56582 Beta virt. eigenvalues -- 15.53809 15.62180 15.84801 17.31556 17.49488 Beta virt. eigenvalues -- 17.78010 17.97309 18.47485 19.50334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.459842 0.401279 -0.014165 -0.044247 -0.023940 -0.109354 2 C 0.401279 7.318615 0.409334 0.541552 -0.890322 -0.104830 3 H -0.014165 0.409334 0.373787 0.012130 -0.010481 -0.004260 4 H -0.044247 0.541552 0.012130 0.467999 -0.171899 0.065412 5 C -0.023940 -0.890322 -0.010481 -0.171899 7.693719 -1.246025 6 C -0.109354 -0.104830 -0.004260 0.065412 -1.246025 7.846986 7 H -0.019181 0.030291 -0.004529 0.012965 -0.132440 -0.034763 8 C 0.028273 -0.028445 0.003257 -0.004847 0.290837 -0.351074 9 H -0.018199 -0.024570 -0.006882 0.001254 0.048483 -0.056477 10 H -0.003435 -0.006632 -0.000862 -0.000506 -0.012550 -0.050791 11 C -0.005105 -0.001168 0.000392 0.000473 -0.023131 0.012661 12 H -0.000457 0.000851 -0.000006 0.000133 -0.001728 -0.007601 13 H -0.000047 0.001589 0.000246 -0.000101 0.003258 -0.013138 14 H 0.000556 0.002316 0.000036 0.000015 -0.003133 -0.001828 15 C 0.023715 -0.248538 -0.044333 -0.079540 -0.722698 -0.146539 16 H 0.005658 -0.018103 -0.006049 -0.008364 0.031477 -0.019527 17 H 0.001765 0.007980 -0.001329 -0.000480 -0.115126 -0.050094 18 H -0.004516 -0.079128 -0.001953 -0.012355 -0.041984 0.010157 19 O 0.033269 0.082526 -0.002457 -0.000246 -0.445635 0.031657 20 O -0.000792 0.026091 0.002398 0.017294 -0.285250 0.037898 21 O 0.009641 0.016817 0.003017 -0.004445 0.172733 -0.430626 22 O -0.000710 0.001638 -0.000668 -0.000241 0.039526 -0.169108 23 H -0.000129 0.004452 0.000513 -0.000058 0.007835 -0.006269 7 8 9 10 11 12 1 H -0.019181 0.028273 -0.018199 -0.003435 -0.005105 -0.000457 2 C 0.030291 -0.028445 -0.024570 -0.006632 -0.001168 0.000851 3 H -0.004529 0.003257 -0.006882 -0.000862 0.000392 -0.000006 4 H 0.012965 -0.004847 0.001254 -0.000506 0.000473 0.000133 5 C -0.132440 0.290837 0.048483 -0.012550 -0.023131 -0.001728 6 C -0.034763 -0.351074 -0.056477 -0.050791 0.012661 -0.007601 7 H 0.946781 -0.190420 0.038645 0.021832 -0.029301 -0.002642 8 C -0.190420 6.203555 0.300495 0.417255 -0.069390 -0.001377 9 H 0.038645 0.300495 0.495009 -0.045842 -0.068385 0.003642 10 H 0.021832 0.417255 -0.045842 0.478130 -0.047596 -0.015901 11 C -0.029301 -0.069390 -0.068385 -0.047596 6.167249 0.367487 12 H -0.002642 -0.001377 0.003642 -0.015901 0.367487 0.332012 13 H -0.015045 0.024187 -0.006153 -0.003384 0.400403 0.013014 14 H -0.002176 -0.038355 -0.013586 0.006764 0.432562 -0.012913 15 C -0.125538 -0.002095 0.004456 0.000919 -0.006319 -0.001069 16 H -0.034297 0.010822 0.000138 0.000432 -0.000437 -0.000105 17 H -0.009469 -0.000305 0.000407 0.001464 -0.001072 -0.000113 18 H -0.009367 -0.001226 0.000729 -0.000919 0.000363 -0.000107 19 O 0.025921 -0.012625 -0.001279 -0.000302 -0.001773 0.002072 20 O -0.003493 -0.006918 -0.002906 0.000300 -0.001084 -0.000042 21 O 0.045787 -0.048330 -0.012144 -0.007060 0.004286 -0.001692 22 O 0.000834 -0.018179 0.012183 0.041175 0.007533 -0.006154 23 H -0.003171 -0.005975 0.001645 -0.009732 0.000022 0.002934 13 14 15 16 17 18 1 H -0.000047 0.000556 0.023715 0.005658 0.001765 -0.004516 2 C 0.001589 0.002316 -0.248538 -0.018103 0.007980 -0.079128 3 H 0.000246 0.000036 -0.044333 -0.006049 -0.001329 -0.001953 4 H -0.000101 0.000015 -0.079540 -0.008364 -0.000480 -0.012355 5 C 0.003258 -0.003133 -0.722698 0.031477 -0.115126 -0.041984 6 C -0.013138 -0.001828 -0.146539 -0.019527 -0.050094 0.010157 7 H -0.015045 -0.002176 -0.125538 -0.034297 -0.009469 -0.009367 8 C 0.024187 -0.038355 -0.002095 0.010822 -0.000305 -0.001226 9 H -0.006153 -0.013586 0.004456 0.000138 0.000407 0.000729 10 H -0.003384 0.006764 0.000919 0.000432 0.001464 -0.000919 11 C 0.400403 0.432562 -0.006319 -0.000437 -0.001072 0.000363 12 H 0.013014 -0.012913 -0.001069 -0.000105 -0.000113 -0.000107 13 H 0.356747 -0.001335 0.000688 0.000038 0.000000 -0.000011 14 H -0.001335 0.370820 0.000855 -0.000003 0.000063 0.000061 15 C 0.000688 0.000855 7.368248 0.414623 0.488912 0.444970 16 H 0.000038 -0.000003 0.414623 0.399756 -0.002607 -0.004677 17 H 0.000000 0.000063 0.488912 -0.002607 0.406428 -0.026707 18 H -0.000011 0.000061 0.444970 -0.004677 -0.026707 0.414493 19 O 0.000054 -0.000975 0.154685 -0.006455 0.026685 -0.008991 20 O -0.000250 0.000056 0.047251 -0.001551 0.003391 0.015675 21 O -0.002731 0.004550 0.015881 -0.001358 0.000122 0.005293 22 O -0.001562 0.000333 0.010252 0.001791 0.000651 -0.000590 23 H 0.000182 -0.000796 -0.007874 0.000527 0.002955 -0.001173 19 20 21 22 23 1 H 0.033269 -0.000792 0.009641 -0.000710 -0.000129 2 C 0.082526 0.026091 0.016817 0.001638 0.004452 3 H -0.002457 0.002398 0.003017 -0.000668 0.000513 4 H -0.000246 0.017294 -0.004445 -0.000241 -0.000058 5 C -0.445635 -0.285250 0.172733 0.039526 0.007835 6 C 0.031657 0.037898 -0.430626 -0.169108 -0.006269 7 H 0.025921 -0.003493 0.045787 0.000834 -0.003171 8 C -0.012625 -0.006918 -0.048330 -0.018179 -0.005975 9 H -0.001279 -0.002906 -0.012144 0.012183 0.001645 10 H -0.000302 0.000300 -0.007060 0.041175 -0.009732 11 C -0.001773 -0.001084 0.004286 0.007533 0.000022 12 H 0.002072 -0.000042 -0.001692 -0.006154 0.002934 13 H 0.000054 -0.000250 -0.002731 -0.001562 0.000182 14 H -0.000975 0.000056 0.004550 0.000333 -0.000796 15 C 0.154685 0.047251 0.015881 0.010252 -0.007874 16 H -0.006455 -0.001551 -0.001358 0.001791 0.000527 17 H 0.026685 0.003391 0.000122 0.000651 0.002955 18 H -0.008991 0.015675 0.005293 -0.000590 -0.001173 19 O 8.642793 -0.243684 -0.019973 -0.004135 0.025704 20 O -0.243684 8.836004 -0.004475 0.001281 -0.002315 21 O -0.019973 -0.004475 8.965866 -0.196566 0.042446 22 O -0.004135 0.001281 -0.196566 8.504620 0.174144 23 H 0.025704 -0.002315 0.042446 0.174144 0.567584 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.013868 -0.020680 -0.000161 -0.010171 0.007858 -0.003200 2 C -0.020680 -0.057193 0.008460 0.000846 0.031293 0.025718 3 H -0.000161 0.008460 -0.002914 0.002248 -0.004525 0.000186 4 H -0.010171 0.000846 0.002248 0.010163 -0.002858 0.007463 5 C 0.007858 0.031293 -0.004525 -0.002858 -0.070319 -0.066982 6 C -0.003200 0.025718 0.000186 0.007463 -0.066982 0.092587 7 H -0.003327 -0.001787 0.000951 0.001858 -0.034755 0.023398 8 C 0.004594 -0.006899 -0.000489 -0.002648 -0.002620 -0.012728 9 H 0.002367 0.002863 -0.000044 -0.000164 -0.004804 -0.002731 10 H -0.002104 0.000168 0.000181 0.000124 0.001808 -0.003793 11 C -0.000179 0.001098 -0.000179 0.000268 -0.000743 0.004978 12 H -0.000043 -0.000071 -0.000025 0.000036 0.000374 0.000076 13 H 0.000103 0.000161 -0.000006 -0.000010 0.000483 -0.000611 14 H -0.000151 -0.000277 0.000008 -0.000016 -0.000038 0.001411 15 C 0.011238 0.041770 -0.003233 -0.007199 0.099694 -0.068915 16 H 0.000638 -0.005817 0.000211 -0.001697 -0.009294 -0.000212 17 H -0.000492 0.001881 0.000123 0.000938 0.006566 0.008327 18 H 0.001598 0.005798 -0.000613 -0.002237 -0.000607 -0.012002 19 O 0.007644 -0.033542 -0.000148 -0.006119 0.050883 0.026913 20 O -0.009336 0.006319 0.000895 0.007221 -0.017658 0.000694 21 O 0.000888 -0.001759 -0.000224 -0.000540 0.010358 -0.010230 22 O -0.000250 -0.000059 0.000026 0.000058 -0.001693 0.001290 23 H -0.000128 -0.000632 -0.000004 0.000000 -0.001581 0.000322 7 8 9 10 11 12 1 H -0.003327 0.004594 0.002367 -0.002104 -0.000179 -0.000043 2 C -0.001787 -0.006899 0.002863 0.000168 0.001098 -0.000071 3 H 0.000951 -0.000489 -0.000044 0.000181 -0.000179 -0.000025 4 H 0.001858 -0.002648 -0.000164 0.000124 0.000268 0.000036 5 C -0.034755 -0.002620 -0.004804 0.001808 -0.000743 0.000374 6 C 0.023398 -0.012728 -0.002731 -0.003793 0.004978 0.000076 7 H 0.024311 -0.004988 -0.001115 0.002009 -0.002445 -0.000837 8 C -0.004988 0.028687 -0.003051 0.002613 -0.012738 -0.001740 9 H -0.001115 -0.003051 0.007162 -0.008544 0.005488 0.001155 10 H 0.002009 0.002613 -0.008544 0.017007 -0.006329 -0.001690 11 C -0.002445 -0.012738 0.005488 -0.006329 0.010423 0.001739 12 H -0.000837 -0.001740 0.001155 -0.001690 0.001739 0.001479 13 H -0.000549 -0.000919 0.000425 -0.000675 0.001088 0.000737 14 H 0.000494 0.000482 -0.001192 0.001957 -0.001841 -0.001381 15 C -0.000950 0.010092 -0.000464 -0.000359 -0.001107 0.000068 16 H -0.002587 0.000747 0.000222 -0.000176 -0.000049 0.000010 17 H 0.004241 -0.001046 -0.000120 -0.000024 0.000016 0.000049 18 H -0.001980 0.001453 -0.000103 0.000155 -0.000078 -0.000020 19 O 0.002436 0.004093 0.002087 -0.001956 -0.000871 -0.000012 20 O -0.000289 -0.002421 -0.000870 0.001031 0.000198 0.000029 21 O -0.005143 -0.000484 0.001471 -0.002267 0.001030 0.000105 22 O 0.001060 -0.000432 -0.000331 0.001196 -0.000233 -0.000189 23 H -0.000072 -0.000407 0.000172 -0.000357 0.000028 0.000016 13 14 15 16 17 18 1 H 0.000103 -0.000151 0.011238 0.000638 -0.000492 0.001598 2 C 0.000161 -0.000277 0.041770 -0.005817 0.001881 0.005798 3 H -0.000006 0.000008 -0.003233 0.000211 0.000123 -0.000613 4 H -0.000010 -0.000016 -0.007199 -0.001697 0.000938 -0.002237 5 C 0.000483 -0.000038 0.099694 -0.009294 0.006566 -0.000607 6 C -0.000611 0.001411 -0.068915 -0.000212 0.008327 -0.012002 7 H -0.000549 0.000494 -0.000950 -0.002587 0.004241 -0.001980 8 C -0.000919 0.000482 0.010092 0.000747 -0.001046 0.001453 9 H 0.000425 -0.001192 -0.000464 0.000222 -0.000120 -0.000103 10 H -0.000675 0.001957 -0.000359 -0.000176 -0.000024 0.000155 11 C 0.001088 -0.001841 -0.001107 -0.000049 0.000016 -0.000078 12 H 0.000737 -0.001381 0.000068 0.000010 0.000049 -0.000020 13 H 0.000299 -0.000460 -0.000139 0.000006 -0.000040 0.000009 14 H -0.000460 0.001379 -0.000030 -0.000021 -0.000009 0.000013 15 C -0.000139 -0.000030 -0.049180 0.016845 -0.020554 0.006026 16 H 0.000006 -0.000021 0.016845 -0.002257 -0.001210 0.003716 17 H -0.000040 -0.000009 -0.020554 -0.001210 0.006944 -0.004927 18 H 0.000009 0.000013 0.006026 0.003716 -0.004927 0.002523 19 O 0.000001 -0.000123 -0.046331 0.000268 0.006186 -0.008639 20 O -0.000039 0.000039 0.004988 0.001351 -0.004399 0.006340 21 O 0.000212 -0.000269 0.006255 0.000661 -0.001519 0.000878 22 O -0.000121 0.000129 -0.000571 -0.000197 0.000472 -0.000056 23 H 0.000028 -0.000021 0.001859 -0.000039 0.000338 -0.000009 19 20 21 22 23 1 H 0.007644 -0.009336 0.000888 -0.000250 -0.000128 2 C -0.033542 0.006319 -0.001759 -0.000059 -0.000632 3 H -0.000148 0.000895 -0.000224 0.000026 -0.000004 4 H -0.006119 0.007221 -0.000540 0.000058 0.000000 5 C 0.050883 -0.017658 0.010358 -0.001693 -0.001581 6 C 0.026913 0.000694 -0.010230 0.001290 0.000322 7 H 0.002436 -0.000289 -0.005143 0.001060 -0.000072 8 C 0.004093 -0.002421 -0.000484 -0.000432 -0.000407 9 H 0.002087 -0.000870 0.001471 -0.000331 0.000172 10 H -0.001956 0.001031 -0.002267 0.001196 -0.000357 11 C -0.000871 0.000198 0.001030 -0.000233 0.000028 12 H -0.000012 0.000029 0.000105 -0.000189 0.000016 13 H 0.000001 -0.000039 0.000212 -0.000121 0.000028 14 H -0.000123 0.000039 -0.000269 0.000129 -0.000021 15 C -0.046331 0.004988 0.006255 -0.000571 0.001859 16 H 0.000268 0.001351 0.000661 -0.000197 -0.000039 17 H 0.006186 -0.004399 -0.001519 0.000472 0.000338 18 H -0.008639 0.006340 0.000878 -0.000056 -0.000009 19 O 0.428832 -0.158990 -0.002695 0.001788 0.002689 20 O -0.158990 0.890392 0.000531 -0.000401 -0.000524 21 O -0.002695 0.000531 0.003823 -0.001837 0.000391 22 O 0.001788 -0.000401 -0.001837 0.002870 -0.000751 23 H 0.002689 -0.000524 0.000391 -0.000751 0.000117 Mulliken charges and spin densities: 1 2 1 H 0.280279 0.000576 2 C -1.443594 -0.002341 3 H 0.292862 0.000724 4 H 0.208100 -0.002435 5 C 1.838477 -0.009160 6 C 0.797532 0.011961 7 H 0.492777 -0.000063 8 C -0.499119 -0.000849 9 H 0.349338 -0.000122 10 H 0.237239 -0.000025 11 C -1.138671 -0.000435 12 H 0.329764 -0.000134 13 H 0.243353 -0.000017 14 H 0.256114 0.000083 15 C -1.590911 -0.000195 16 H 0.238271 0.001119 17 H 0.266478 0.001739 18 H 0.301963 -0.002762 19 O -0.276836 0.274397 20 O -0.434879 0.725101 21 O -0.557040 -0.000365 22 O -0.398048 0.001768 23 H 0.206550 0.001435 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.662354 -0.003476 5 C 1.838477 -0.009160 6 C 1.290309 0.011898 8 C 0.087458 -0.000996 11 C -0.309439 -0.000503 15 C -0.784199 -0.000099 19 O -0.276836 0.274397 20 O -0.434879 0.725101 21 O -0.557040 -0.000365 22 O -0.191498 0.003203 Electronic spatial extent (au): = 1573.9464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4557 Y= 2.7238 Z= 1.1381 Tot= 2.9870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.2502 YY= -60.3291 ZZ= -61.9860 XY= 2.1459 XZ= -4.5481 YZ= 1.1876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3951 YY= 2.5260 ZZ= 0.8691 XY= 2.1459 XZ= -4.5481 YZ= 1.1876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1425 YYY= -14.3705 ZZZ= -2.5153 XYY= -9.2270 XXY= 5.4243 XXZ= 5.1681 XZZ= 1.2947 YZZ= -0.4085 YYZ= -4.6636 XYZ= 3.5190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1194.7924 YYYY= -489.2975 ZZZZ= -335.6891 XXXY= -8.8442 XXXZ= -6.5273 YYYX= 6.6174 YYYZ= 12.1460 ZZZX= 7.6150 ZZZY= 6.6517 XXYY= -290.1789 XXZZ= -261.5259 YYZZ= -135.5373 XXYZ= -6.6213 YYXZ= 2.0628 ZZXY= -2.0447 N-N= 6.137834781701D+02 E-N=-2.485034060189D+03 KE= 5.337050277775D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00023 -1.02592 -0.36607 -0.34221 2 C(13) 0.00223 2.50929 0.89538 0.83701 3 H(1) -0.00046 -2.05475 -0.73318 -0.68539 4 H(1) -0.00003 -0.13489 -0.04813 -0.04499 5 C(13) -0.00848 -9.53332 -3.40172 -3.17997 6 C(13) -0.00050 -0.55980 -0.19975 -0.18673 7 H(1) -0.00035 -1.57012 -0.56026 -0.52373 8 C(13) 0.00005 0.05523 0.01971 0.01842 9 H(1) 0.00000 -0.00276 -0.00099 -0.00092 10 H(1) 0.00016 0.72275 0.25790 0.24108 11 C(13) 0.00003 0.03287 0.01173 0.01096 12 H(1) 0.00001 0.03063 0.01093 0.01022 13 H(1) 0.00003 0.15272 0.05449 0.05094 14 H(1) 0.00000 -0.01414 -0.00505 -0.00472 15 C(13) 0.00299 3.36225 1.19973 1.12152 16 H(1) -0.00029 -1.31461 -0.46909 -0.43851 17 H(1) -0.00022 -0.96441 -0.34413 -0.32169 18 H(1) -0.00016 -0.71860 -0.25642 -0.23970 19 O(17) 0.03913 -23.71979 -8.46381 -7.91207 20 O(17) 0.03799 -23.02801 -8.21697 -7.68132 21 O(17) -0.00020 0.12029 0.04292 0.04012 22 O(17) -0.00037 0.22713 0.08105 0.07576 23 H(1) -0.00008 -0.35106 -0.12527 -0.11710 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003894 0.009423 -0.005530 2 Atom -0.006484 0.015690 -0.009206 3 Atom -0.002480 0.003044 -0.000563 4 Atom -0.005376 0.009071 -0.003695 5 Atom -0.003538 -0.001411 0.004949 6 Atom 0.002704 -0.002684 -0.000021 7 Atom 0.000777 -0.001405 0.000629 8 Atom 0.003732 -0.001726 -0.002005 9 Atom 0.001677 0.000525 -0.002202 10 Atom 0.006754 -0.003116 -0.003639 11 Atom 0.001927 -0.000883 -0.001044 12 Atom 0.001892 -0.000964 -0.000928 13 Atom 0.001060 -0.000539 -0.000521 14 Atom 0.001287 -0.000530 -0.000757 15 Atom 0.000623 -0.013949 0.013327 16 Atom -0.002808 -0.002084 0.004892 17 Atom -0.004629 -0.003626 0.008255 18 Atom -0.004957 -0.008312 0.013269 19 Atom -0.740665 0.527044 0.213620 20 Atom -1.368761 0.993162 0.375598 21 Atom 0.004765 -0.003933 -0.000832 22 Atom 0.009166 -0.003575 -0.005591 23 Atom 0.006136 0.000949 -0.007086 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004806 0.000214 0.000462 2 Atom -0.005576 0.003232 0.005092 3 Atom 0.001488 0.001388 0.003918 4 Atom -0.002115 -0.000848 0.007948 5 Atom 0.004219 0.005175 0.007890 6 Atom 0.003702 0.005602 0.002512 7 Atom 0.001707 0.003022 0.001451 8 Atom 0.003283 0.001544 0.001169 9 Atom 0.003148 0.000613 0.000484 10 Atom 0.003417 -0.001622 -0.000509 11 Atom 0.000870 0.000629 0.000149 12 Atom 0.000134 0.000489 0.000001 13 Atom 0.000644 0.000670 0.000235 14 Atom 0.000687 0.000024 -0.000002 15 Atom 0.003937 -0.012064 0.000020 16 Atom 0.000744 0.000745 0.003212 17 Atom -0.000578 0.002042 -0.003353 18 Atom -0.000804 -0.004118 0.003876 19 Atom 0.363072 -0.303001 -1.095754 20 Atom 0.667740 -0.592410 -2.180604 21 Atom -0.000817 0.005623 -0.000700 22 Atom -0.003701 -0.000295 -0.000298 23 Atom -0.010064 0.001939 -0.001450 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0056 -2.974 -1.061 -0.992 -0.4211 0.1071 0.9007 1 H(1) Bbb -0.0054 -2.890 -1.031 -0.964 0.8533 -0.2898 0.4334 Bcc 0.0110 5.865 2.093 1.956 0.3075 0.9511 0.0306 Baa -0.0132 -1.776 -0.634 -0.592 -0.5776 -0.2483 0.7776 2 C(13) Bbb -0.0045 -0.598 -0.213 -0.200 0.7910 0.0652 0.6084 Bcc 0.0177 2.374 0.847 0.792 -0.2017 0.9665 0.1588 Baa -0.0034 -1.800 -0.642 -0.601 -0.6290 -0.2936 0.7198 3 H(1) Bbb -0.0027 -1.414 -0.505 -0.472 0.7427 -0.5003 0.4451 Bcc 0.0060 3.215 1.147 1.072 0.2295 0.8146 0.5327 Baa -0.0075 -4.011 -1.431 -1.338 -0.0788 -0.4389 0.8951 4 H(1) Bbb -0.0056 -3.011 -1.074 -1.004 0.9894 0.0752 0.1240 Bcc 0.0132 7.022 2.506 2.342 -0.1217 0.8954 0.4283 Baa -0.0071 -0.952 -0.340 -0.318 -0.5017 0.8065 -0.3128 5 C(13) Bbb -0.0059 -0.787 -0.281 -0.262 0.7799 0.2653 -0.5668 Bcc 0.0130 1.739 0.621 0.580 0.3742 0.5283 0.7621 Baa -0.0047 -0.632 -0.226 -0.211 -0.6359 0.6544 0.4091 6 C(13) Bbb -0.0041 -0.554 -0.198 -0.185 -0.2248 -0.6642 0.7130 Bcc 0.0088 1.186 0.423 0.396 0.7383 0.3614 0.5694 Baa -0.0024 -1.297 -0.463 -0.433 0.7031 -0.5712 -0.4236 7 H(1) Bbb -0.0021 -1.138 -0.406 -0.379 0.2217 0.7420 -0.6326 Bcc 0.0046 2.435 0.869 0.812 0.6757 0.3509 0.6484 Baa -0.0034 -0.460 -0.164 -0.153 -0.3204 0.8723 -0.3693 8 C(13) Bbb -0.0023 -0.310 -0.111 -0.103 -0.3636 0.2467 0.8983 Bcc 0.0057 0.770 0.275 0.257 0.8747 0.4221 0.2382 Baa -0.0023 -1.226 -0.437 -0.409 -0.1549 0.0032 0.9879 9 H(1) Bbb -0.0021 -1.119 -0.399 -0.373 -0.6275 0.7720 -0.1009 Bcc 0.0044 2.344 0.837 0.782 0.7630 0.6356 0.1176 Baa -0.0042 -2.232 -0.796 -0.745 -0.2975 0.9547 0.0057 10 H(1) Bbb -0.0039 -2.073 -0.740 -0.692 0.1389 0.0373 0.9896 Bcc 0.0081 4.305 1.536 1.436 0.9446 0.2952 -0.1437 Baa -0.0012 -0.159 -0.057 -0.053 -0.2882 0.4029 0.8687 11 C(13) Bbb -0.0011 -0.150 -0.053 -0.050 -0.1556 0.8754 -0.4577 Bcc 0.0023 0.309 0.110 0.103 0.9448 0.2671 0.1896 Baa -0.0010 -0.544 -0.194 -0.181 -0.1695 0.4007 0.9004 12 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 0.0259 0.9151 -0.4024 Bcc 0.0020 1.057 0.377 0.352 0.9852 0.0449 0.1655 Baa -0.0008 -0.409 -0.146 -0.137 -0.4476 0.7235 0.5255 13 H(1) Bbb -0.0008 -0.409 -0.146 -0.136 -0.0711 -0.6146 0.7856 Bcc 0.0015 0.818 0.292 0.273 0.8914 0.3143 0.3266 Baa -0.0008 -0.410 -0.146 -0.137 -0.2501 0.7259 0.6407 14 H(1) Bbb -0.0007 -0.400 -0.143 -0.133 0.1965 -0.6099 0.7677 Bcc 0.0015 0.810 0.289 0.270 0.9481 0.3179 0.0099 Baa -0.0154 -2.063 -0.736 -0.688 -0.3362 0.9310 -0.1420 15 C(13) Bbb -0.0054 -0.718 -0.256 -0.240 0.7838 0.3602 0.5058 Bcc 0.0207 2.781 0.993 0.928 -0.5221 -0.0588 0.8509 Baa -0.0036 -1.918 -0.685 -0.640 -0.5205 0.8127 -0.2619 16 H(1) Bbb -0.0027 -1.415 -0.505 -0.472 0.8472 0.4535 -0.2767 Bcc 0.0062 3.334 1.190 1.112 0.1061 0.3659 0.9246 Baa -0.0050 -2.642 -0.943 -0.881 0.9850 0.1227 -0.1212 17 H(1) Bbb -0.0045 -2.403 -0.857 -0.802 -0.0869 0.9600 0.2662 Bcc 0.0095 5.045 1.800 1.683 0.1490 -0.2517 0.9563 Baa -0.0090 -4.796 -1.711 -1.600 0.0261 0.9856 -0.1668 18 H(1) Bbb -0.0058 -3.118 -1.113 -1.040 0.9779 0.0094 0.2088 Bcc 0.0148 7.914 2.824 2.640 -0.2074 0.1686 0.9636 Baa -0.8380 60.638 21.637 20.227 0.9761 -0.2070 0.0656 19 O(17) Bbb -0.7358 53.243 18.998 17.760 0.0842 0.6391 0.7645 Bcc 1.5738 -113.881 -40.636 -37.987 0.2002 0.7407 -0.6413 Baa -1.5510 112.231 40.047 37.436 0.9437 0.0343 0.3290 20 O(17) Bbb -1.5154 109.650 39.126 36.575 -0.2655 0.6718 0.6915 Bcc 3.0664 -221.881 -79.173 -74.012 0.1973 0.7399 -0.6431 Baa -0.0044 0.318 0.113 0.106 -0.4503 0.4108 0.7927 21 O(17) Bbb -0.0040 0.286 0.102 0.095 0.2843 0.9076 -0.3088 Bcc 0.0083 -0.603 -0.215 -0.201 0.8464 -0.0863 0.5255 Baa -0.0057 0.413 0.147 0.138 0.0914 0.2916 0.9522 22 O(17) Bbb -0.0045 0.322 0.115 0.108 0.2435 0.9206 -0.3053 Bcc 0.0102 -0.736 -0.262 -0.245 0.9656 -0.2598 -0.0132 Baa -0.0074 -3.929 -1.402 -1.311 -0.1384 0.0051 0.9904 23 H(1) Bbb -0.0068 -3.653 -1.303 -1.218 0.6032 0.7936 0.0802 Bcc 0.0142 7.582 2.705 2.529 0.7855 -0.6085 0.1129 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000938568 0.001660125 0.003058835 2 6 -0.000756124 0.000921286 0.000651005 3 1 0.000622596 0.002994977 -0.002356192 4 1 -0.003590827 0.000736657 0.000371611 5 6 0.001649060 0.003157877 -0.004404839 6 6 -0.001312968 0.005168999 0.001300629 7 1 0.000886943 0.000911165 -0.003031582 8 6 0.000614320 0.000356344 0.000726418 9 1 -0.000749227 0.003634289 0.000657871 10 1 -0.000397811 -0.001233032 0.003477206 11 6 0.000935687 -0.000380745 -0.000013457 12 1 0.001507701 -0.003392567 -0.000123811 13 1 0.001386316 0.001688965 -0.003471526 14 1 0.002581432 0.001985591 0.002855743 15 6 -0.001015077 -0.000763182 -0.000714638 16 1 0.000061926 0.001940452 -0.003387595 17 1 0.000739234 -0.003304374 -0.001452840 18 1 -0.003674667 -0.000469914 0.000243724 19 8 0.017074756 -0.004778606 -0.000067255 20 8 -0.020053826 -0.001252839 0.007609798 21 8 -0.000098818 0.000526734 -0.015664567 22 8 0.013263063 -0.006327531 0.010547380 23 1 -0.010612257 -0.003780671 0.003188082 ------------------------------------------------------------------- Cartesian Forces: Max 0.020053826 RMS 0.005002107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021421876 RMS 0.003723922 Search for a local minimum. Step number 1 out of a maximum of 123 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 0.00324 0.00327 0.00362 0.00382 Eigenvalues --- 0.00393 0.00580 0.01162 0.03234 0.03494 Eigenvalues --- 0.03884 0.04576 0.04822 0.05454 0.05524 Eigenvalues --- 0.05566 0.05572 0.05736 0.05777 0.06123 Eigenvalues --- 0.06728 0.07969 0.08322 0.12204 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16230 Eigenvalues --- 0.16716 0.18567 0.20811 0.21926 0.25000 Eigenvalues --- 0.25000 0.27158 0.29110 0.29133 0.29514 Eigenvalues --- 0.29592 0.32319 0.33684 0.33935 0.34089 Eigenvalues --- 0.34119 0.34125 0.34125 0.34274 0.34391 Eigenvalues --- 0.34451 0.34454 0.34461 0.34467 0.37724 Eigenvalues --- 0.39579 0.51909 0.61555 RFO step: Lambda=-4.08963155D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03445503 RMS(Int)= 0.00093637 Iteration 2 RMS(Cart)= 0.00087079 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06576 -0.00353 0.00000 -0.01013 -0.01013 2.05564 R2 2.07129 -0.00378 0.00000 -0.01094 -0.01094 2.06035 R3 2.06549 -0.00363 0.00000 -0.01040 -0.01040 2.05509 R4 2.88785 -0.00708 0.00000 -0.02360 -0.02360 2.86425 R5 2.94017 -0.00790 0.00000 -0.02865 -0.02865 2.91153 R6 2.88942 -0.00707 0.00000 -0.02361 -0.02361 2.86581 R7 2.83565 -0.01002 0.00000 -0.03062 -0.03062 2.80502 R8 2.07867 -0.00321 0.00000 -0.00940 -0.00940 2.06927 R9 2.89774 -0.00739 0.00000 -0.02504 -0.02504 2.87270 R10 2.72129 -0.01009 0.00000 -0.02523 -0.02523 2.69606 R11 2.07179 -0.00375 0.00000 -0.01086 -0.01086 2.06093 R12 2.06870 -0.00368 0.00000 -0.01060 -0.01060 2.05811 R13 2.89725 -0.00642 0.00000 -0.02172 -0.02172 2.87554 R14 2.06571 -0.00369 0.00000 -0.01057 -0.01057 2.05514 R15 2.07440 -0.00407 0.00000 -0.01185 -0.01185 2.06255 R16 2.07120 -0.00432 0.00000 -0.01251 -0.01251 2.05868 R17 2.07120 -0.00385 0.00000 -0.01114 -0.01114 2.06005 R18 2.06560 -0.00362 0.00000 -0.01037 -0.01037 2.05523 R19 2.06676 -0.00366 0.00000 -0.01051 -0.01051 2.05625 R20 2.49730 -0.02142 0.00000 -0.03457 -0.03457 2.46273 R21 2.74769 -0.01723 0.00000 -0.04520 -0.04520 2.70249 R22 1.84687 -0.01168 0.00000 -0.02232 -0.02232 1.82455 A1 1.89452 0.00072 0.00000 0.00358 0.00356 1.89808 A2 1.89200 0.00074 0.00000 0.00480 0.00480 1.89680 A3 1.94945 -0.00076 0.00000 -0.00488 -0.00489 1.94456 A4 1.88993 0.00077 0.00000 0.00522 0.00521 1.89514 A5 1.91516 -0.00081 0.00000 -0.00511 -0.00513 1.91004 A6 1.92154 -0.00058 0.00000 -0.00309 -0.00310 1.91845 A7 1.97521 -0.00070 0.00000 -0.00688 -0.00688 1.96833 A8 1.95113 0.00057 0.00000 0.00198 0.00196 1.95309 A9 1.89432 -0.00013 0.00000 0.00027 0.00028 1.89460 A10 1.94471 -0.00018 0.00000 -0.00216 -0.00217 1.94254 A11 1.81292 0.00050 0.00000 0.00430 0.00431 1.81723 A12 1.87702 -0.00004 0.00000 0.00326 0.00326 1.88028 A13 1.84001 0.00041 0.00000 0.00186 0.00186 1.84187 A14 2.03421 -0.00197 0.00000 -0.01268 -0.01269 2.02151 A15 1.93663 0.00071 0.00000 0.00072 0.00068 1.93731 A16 1.89575 0.00052 0.00000 0.00390 0.00389 1.89963 A17 1.75800 0.00001 0.00000 0.00891 0.00890 1.76690 A18 1.97244 0.00061 0.00000 0.00088 0.00083 1.97326 A19 1.88022 0.00024 0.00000 -0.00057 -0.00056 1.87965 A20 1.91637 0.00014 0.00000 -0.00211 -0.00211 1.91426 A21 1.96819 -0.00144 0.00000 -0.00771 -0.00771 1.96048 A22 1.86670 -0.00007 0.00000 0.00387 0.00386 1.87056 A23 1.90692 0.00054 0.00000 0.00352 0.00351 1.91043 A24 1.92220 0.00065 0.00000 0.00356 0.00353 1.92573 A25 1.94122 -0.00049 0.00000 -0.00334 -0.00335 1.93787 A26 1.94213 -0.00058 0.00000 -0.00373 -0.00374 1.93840 A27 1.92390 -0.00016 0.00000 -0.00041 -0.00041 1.92349 A28 1.88505 0.00045 0.00000 0.00171 0.00170 1.88674 A29 1.88904 0.00039 0.00000 0.00278 0.00278 1.89182 A30 1.88045 0.00045 0.00000 0.00341 0.00341 1.88386 A31 1.91216 -0.00068 0.00000 -0.00416 -0.00417 1.90799 A32 1.94166 -0.00072 0.00000 -0.00435 -0.00436 1.93730 A33 1.91825 -0.00061 0.00000 -0.00370 -0.00371 1.91455 A34 1.89100 0.00071 0.00000 0.00430 0.00430 1.89529 A35 1.89099 0.00064 0.00000 0.00385 0.00385 1.89483 A36 1.90889 0.00071 0.00000 0.00439 0.00439 1.91328 A37 1.98111 -0.00411 0.00000 -0.01617 -0.01617 1.96494 A38 1.93271 -0.00264 0.00000 -0.01037 -0.01037 1.92234 A39 1.77972 -0.00107 0.00000 -0.00654 -0.00654 1.77318 D1 1.12263 0.00014 0.00000 0.00632 0.00633 1.12896 D2 -2.94749 -0.00020 0.00000 -0.00061 -0.00060 -2.94810 D3 -0.88005 0.00001 0.00000 0.00477 0.00477 -0.87528 D4 -0.97917 0.00026 0.00000 0.00843 0.00843 -0.97074 D5 1.23389 -0.00008 0.00000 0.00150 0.00150 1.23539 D6 -2.98185 0.00013 0.00000 0.00688 0.00687 -2.97497 D7 -3.05763 0.00018 0.00000 0.00708 0.00708 -3.05055 D8 -0.84457 -0.00016 0.00000 0.00015 0.00015 -0.84442 D9 1.22287 0.00005 0.00000 0.00553 0.00552 1.22840 D10 1.25568 -0.00023 0.00000 -0.01583 -0.01582 1.23986 D11 -0.84811 0.00002 0.00000 -0.01439 -0.01437 -0.86248 D12 -3.13894 0.00028 0.00000 -0.00437 -0.00437 3.13987 D13 -0.96076 -0.00028 0.00000 -0.01113 -0.01113 -0.97190 D14 -3.06455 -0.00004 0.00000 -0.00968 -0.00968 -3.07424 D15 0.92780 0.00022 0.00000 0.00033 0.00032 0.92811 D16 -2.97658 -0.00043 0.00000 -0.01632 -0.01633 -2.99290 D17 1.20282 -0.00019 0.00000 -0.01488 -0.01487 1.18795 D18 -1.08801 0.00007 0.00000 -0.00486 -0.00488 -1.09289 D19 -1.02279 0.00024 0.00000 0.00149 0.00150 -1.02129 D20 -3.11320 0.00024 0.00000 0.00159 0.00160 -3.11160 D21 1.05313 0.00023 0.00000 0.00143 0.00143 1.05456 D22 1.20671 -0.00039 0.00000 -0.00791 -0.00792 1.19879 D23 -0.88370 -0.00039 0.00000 -0.00782 -0.00782 -0.89152 D24 -3.00056 -0.00040 0.00000 -0.00798 -0.00798 -3.00855 D25 -3.10050 0.00009 0.00000 -0.00206 -0.00207 -3.10257 D26 1.09227 0.00009 0.00000 -0.00196 -0.00197 1.09031 D27 -1.02459 0.00008 0.00000 -0.00213 -0.00213 -1.02672 D28 -0.98595 -0.00046 0.00000 -0.01175 -0.01175 -0.99770 D29 -3.09227 0.00015 0.00000 -0.00620 -0.00620 -3.09847 D30 1.12779 0.00012 0.00000 -0.00732 -0.00733 1.12046 D31 1.01401 0.00006 0.00000 0.00889 0.00887 1.02288 D32 -1.01291 -0.00007 0.00000 0.00572 0.00572 -1.00719 D33 3.11967 0.00000 0.00000 0.00812 0.00811 3.12777 D34 -1.05983 0.00043 0.00000 0.01189 0.01189 -1.04794 D35 -3.08675 0.00031 0.00000 0.00873 0.00874 -3.07801 D36 1.04582 0.00038 0.00000 0.01112 0.01112 1.05695 D37 -2.99510 -0.00020 0.00000 -0.00159 -0.00159 -2.99669 D38 1.26116 -0.00032 0.00000 -0.00475 -0.00474 1.25642 D39 -0.88945 -0.00025 0.00000 -0.00236 -0.00235 -0.89180 D40 1.51003 -0.00071 0.00000 -0.00434 -0.00436 1.50567 D41 -2.83147 0.00000 0.00000 0.00233 0.00233 -2.82913 D42 -0.81231 0.00087 0.00000 0.01224 0.01226 -0.80005 D43 1.11011 -0.00011 0.00000 -0.00207 -0.00207 1.10804 D44 -0.99247 0.00004 0.00000 0.00057 0.00056 -0.99191 D45 -3.07769 -0.00005 0.00000 -0.00102 -0.00102 -3.07872 D46 -3.08276 -0.00036 0.00000 -0.00534 -0.00535 -3.08811 D47 1.09784 -0.00020 0.00000 -0.00270 -0.00271 1.09513 D48 -0.98738 -0.00030 0.00000 -0.00429 -0.00430 -0.99168 D49 -1.03726 0.00025 0.00000 0.00351 0.00352 -1.03373 D50 -3.13984 0.00041 0.00000 0.00615 0.00616 -3.13368 D51 1.05813 0.00031 0.00000 0.00456 0.00457 1.06270 D52 -1.41162 0.00105 0.00000 0.10584 0.10584 -1.30578 Item Value Threshold Converged? Maximum Force 0.021422 0.000450 NO RMS Force 0.003724 0.000300 NO Maximum Displacement 0.233157 0.001800 NO RMS Displacement 0.034390 0.001200 NO Predicted change in Energy=-2.095624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.943540 -2.072452 -1.017322 2 6 0 1.356328 -1.760113 -0.060582 3 1 0 1.031475 -2.462536 0.707405 4 1 0 2.441610 -1.791785 -0.122500 5 6 0 0.900759 -0.362528 0.308931 6 6 0 -0.619826 -0.272464 0.540247 7 1 0 -0.805127 -0.801282 1.481025 8 6 0 -1.492053 -0.881825 -0.545485 9 1 0 -1.220975 -1.934247 -0.636749 10 1 0 -1.271671 -0.408889 -1.501472 11 6 0 -2.975704 -0.766204 -0.227855 12 1 0 -3.285502 0.275358 -0.184242 13 1 0 -3.208537 -1.229768 0.732442 14 1 0 -3.564888 -1.268275 -0.994405 15 6 0 1.671664 0.189365 1.492553 16 1 0 1.542277 -0.473722 2.348102 17 1 0 1.312863 1.179548 1.763895 18 1 0 2.731138 0.238531 1.249440 19 8 0 1.144847 0.535065 -0.847811 20 8 0 2.393557 0.542549 -1.220712 21 8 0 -1.006345 1.056265 0.887440 22 8 0 -1.236721 1.826968 -0.294981 23 1 0 -0.334963 1.990671 -0.598694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087797 0.000000 3 H 1.770475 1.090290 0.000000 4 H 1.767397 1.087508 1.768369 0.000000 5 C 2.164398 1.515693 2.141472 2.145491 0.000000 6 C 2.847823 2.545443 2.747936 3.481374 1.540713 7 H 3.303853 2.822728 2.594486 3.754156 2.115739 8 C 2.751788 3.019901 3.230569 4.059637 2.593308 9 H 2.202059 2.646656 2.675700 3.701254 2.804704 10 H 2.812295 3.287605 3.794876 4.195524 2.828279 11 C 4.205950 4.447734 4.450813 5.514545 3.934216 12 H 4.908261 5.070012 5.189161 6.089064 4.263203 13 H 4.583834 4.663491 4.415658 5.742033 4.221111 14 H 4.579646 5.033121 5.044697 6.091987 4.739311 15 C 3.456219 2.512394 2.838816 2.669488 1.516522 16 H 3.773659 2.736994 2.628343 2.941082 2.140590 17 H 4.295005 3.460088 3.802647 3.696130 2.159803 18 H 3.697886 2.756961 3.237039 2.467434 2.143856 19 O 2.620764 2.435630 3.378929 2.760780 1.484354 20 O 2.997023 2.779207 3.821444 2.580212 2.321082 21 O 4.149584 3.796440 4.070269 4.584732 2.446364 22 O 4.525571 4.432380 4.954728 5.162871 3.118882 23 H 4.280045 4.149507 4.837778 4.716258 2.808618 6 7 8 9 10 6 C 0.000000 7 H 1.095011 0.000000 8 C 1.520170 2.141284 0.000000 9 H 2.123258 2.437521 1.090598 0.000000 10 H 2.147587 3.044162 1.089104 1.754147 0.000000 11 C 2.526642 2.762772 1.521669 2.147229 2.157198 12 H 2.816171 3.175615 2.164723 3.057677 2.501760 13 H 2.766729 2.553499 2.168058 2.514235 3.068495 14 H 3.467014 3.736592 2.155810 2.462796 2.500901 15 C 2.524104 2.667585 3.912819 4.172651 4.240910 16 H 2.825515 2.523772 4.212666 4.321809 4.768829 17 H 2.709417 2.913689 4.177326 4.677515 4.457081 18 H 3.463096 3.693238 4.723590 4.888545 4.899914 19 O 2.385976 3.318388 3.008691 3.426246 2.675422 20 O 3.584090 4.397367 4.193178 4.420449 3.797099 21 O 1.426696 1.960438 2.458736 3.363389 2.814956 22 O 2.342174 3.201276 2.732308 3.776743 2.540846 23 H 2.549531 3.513017 3.097244 4.023859 2.729527 11 12 13 14 15 11 C 0.000000 12 H 1.087533 0.000000 13 H 1.091455 1.763984 0.000000 14 H 1.089409 1.765566 1.763652 0.000000 15 C 5.046875 5.233788 5.138878 5.977554 0.000000 16 H 5.208959 5.502848 5.074662 6.155226 1.090133 17 H 5.113201 5.075211 5.226065 6.114942 1.087579 18 H 5.979962 6.185205 6.140271 6.851661 1.088120 19 O 4.365385 4.487289 4.956186 5.045308 2.423706 20 O 5.614941 5.779046 6.191879 6.231643 2.829783 21 O 2.905796 2.636830 3.177990 3.935857 2.879134 22 O 3.122997 2.572403 3.779853 3.935744 3.786255 23 H 3.835543 3.437986 4.516700 4.605402 3.412414 16 17 18 19 20 16 H 0.000000 17 H 1.768397 0.000000 18 H 1.768545 1.778111 0.000000 19 O 3.374828 2.695292 2.646265 0.000000 20 O 3.807088 3.237521 2.511581 1.303222 0.000000 21 O 3.312079 2.482358 3.842983 2.812539 4.033305 22 O 4.472347 3.340434 4.544477 2.765230 3.960508 23 H 4.275613 2.992504 3.985796 2.090618 3.150997 21 22 23 21 O 0.000000 22 O 1.430096 0.000000 23 H 1.879485 0.965509 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.947711 2.087221 -0.986863 2 6 0 -1.360576 1.757974 -0.035841 3 1 0 -1.036226 2.446982 0.744414 4 1 0 -2.445857 1.790227 -0.097454 5 6 0 -0.904441 0.354340 0.309235 6 6 0 0.616132 0.260937 0.539300 7 1 0 0.800969 0.773275 1.489245 8 6 0 1.488326 0.889632 -0.535379 9 1 0 1.216780 1.943366 -0.608253 10 1 0 1.268385 0.433419 -1.499558 11 6 0 2.971957 0.769147 -0.219468 12 1 0 3.282229 -0.272877 -0.194040 13 1 0 3.204352 1.215920 0.748860 14 1 0 3.561085 1.284844 -0.976962 15 6 0 -1.675364 -0.218564 1.482819 16 1 0 -1.546482 0.429489 2.349887 17 1 0 -1.316165 -1.213184 1.736855 18 1 0 -2.734758 -0.263951 1.238630 19 8 0 -1.147845 -0.522959 -0.863117 20 8 0 -2.396465 -0.524483 -1.236390 21 8 0 1.003189 -1.073494 0.863250 22 8 0 1.234196 -1.823252 -0.332439 23 1 0 0.332585 -1.982024 -0.639190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8948032 0.9769303 0.8745642 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.9586396427 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.9423405430 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.32D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007527 0.000393 -0.000567 Ang= -0.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -537.180537455 A.U. after 16 cycles NFock= 16 Conv=0.77D-08 -V/T= 2.0058 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000346309 -0.000162833 0.000077479 2 6 0.000479105 -0.000975057 0.000061215 3 1 0.000008501 -0.000032818 -0.000202074 4 1 -0.000103577 -0.000350389 0.000022999 5 6 -0.000783286 0.001690811 -0.001804082 6 6 -0.001063944 0.001305244 0.003390086 7 1 0.000134693 -0.000794290 -0.000350705 8 6 -0.000504895 -0.000771719 0.000039943 9 1 -0.000371150 0.000232006 -0.000110240 10 1 -0.000058590 -0.000477061 -0.000189986 11 6 -0.000391946 -0.000384962 -0.000594321 12 1 -0.000133136 -0.000127477 -0.000009589 13 1 -0.000028502 0.000009919 -0.000008435 14 1 -0.000344845 0.000112379 0.000192067 15 6 0.000565966 0.000129510 0.000596758 16 1 0.000042991 0.000174172 -0.000050723 17 1 0.000130872 -0.000006643 0.000129805 18 1 0.000015840 0.000029414 0.000381321 19 8 0.006134935 -0.002335785 0.000725258 20 8 -0.003976503 0.001471912 -0.000542158 21 8 -0.001507594 0.000027400 -0.004542236 22 8 0.002470669 -0.000684419 0.004300593 23 1 -0.001061911 0.001920686 -0.001512976 ------------------------------------------------------------------- Cartesian Forces: Max 0.006134935 RMS 0.001441624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007500473 RMS 0.001160100 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-03 DEPred=-2.10D-03 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D-01 4.7285D-01 Trust test= 9.04D-01 RLast= 1.58D-01 DXMaxT set to 4.73D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00324 0.00327 0.00362 0.00382 Eigenvalues --- 0.00393 0.00629 0.01163 0.03361 0.03544 Eigenvalues --- 0.03909 0.04584 0.04845 0.05491 0.05573 Eigenvalues --- 0.05587 0.05610 0.05779 0.05819 0.06104 Eigenvalues --- 0.06699 0.07871 0.08253 0.12144 0.15684 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16194 0.16267 Eigenvalues --- 0.16659 0.18370 0.20769 0.21947 0.23482 Eigenvalues --- 0.25050 0.27521 0.29097 0.29316 0.29553 Eigenvalues --- 0.30808 0.32992 0.33719 0.33966 0.34091 Eigenvalues --- 0.34120 0.34124 0.34228 0.34326 0.34409 Eigenvalues --- 0.34451 0.34457 0.34465 0.35688 0.37510 Eigenvalues --- 0.41010 0.51707 0.58379 RFO step: Lambda=-8.03096769D-04 EMin= 2.29426531D-03 Quartic linear search produced a step of -0.08149. Iteration 1 RMS(Cart)= 0.04599522 RMS(Int)= 0.00247011 Iteration 2 RMS(Cart)= 0.00258552 RMS(Int)= 0.00001235 Iteration 3 RMS(Cart)= 0.00001018 RMS(Int)= 0.00001064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05564 -0.00015 0.00083 -0.00341 -0.00258 2.05306 R2 2.06035 -0.00012 0.00089 -0.00357 -0.00268 2.05767 R3 2.05509 -0.00009 0.00085 -0.00333 -0.00248 2.05261 R4 2.86425 0.00163 0.00192 -0.00193 -0.00001 2.86423 R5 2.91153 0.00293 0.00233 0.00142 0.00375 2.91528 R6 2.86581 0.00133 0.00192 -0.00286 -0.00094 2.86487 R7 2.80502 -0.00031 0.00250 -0.00995 -0.00745 2.79757 R8 2.06927 0.00006 0.00077 -0.00262 -0.00186 2.06742 R9 2.87270 0.00210 0.00204 -0.00079 0.00125 2.87396 R10 2.69606 0.00078 0.00206 -0.00566 -0.00360 2.69246 R11 2.06093 -0.00031 0.00089 -0.00404 -0.00316 2.05778 R12 2.05811 -0.00005 0.00086 -0.00327 -0.00241 2.05570 R13 2.87554 0.00076 0.00177 -0.00405 -0.00228 2.87326 R14 2.05514 -0.00008 0.00086 -0.00335 -0.00249 2.05265 R15 2.06255 -0.00001 0.00097 -0.00352 -0.00256 2.05999 R16 2.05868 0.00000 0.00102 -0.00370 -0.00268 2.05600 R17 2.06005 -0.00015 0.00091 -0.00370 -0.00279 2.05726 R18 2.05523 -0.00002 0.00085 -0.00311 -0.00227 2.05296 R19 2.05625 -0.00007 0.00086 -0.00329 -0.00244 2.05381 R20 2.46273 -0.00365 0.00282 -0.01564 -0.01282 2.44991 R21 2.70249 -0.00186 0.00368 -0.01790 -0.01422 2.68827 R22 1.82455 -0.00019 0.00182 -0.00692 -0.00510 1.81944 A1 1.89808 -0.00020 -0.00029 -0.00014 -0.00043 1.89766 A2 1.89680 -0.00036 -0.00039 -0.00047 -0.00086 1.89594 A3 1.94456 0.00035 0.00040 0.00063 0.00103 1.94558 A4 1.89514 -0.00023 -0.00042 0.00005 -0.00038 1.89476 A5 1.91004 0.00004 0.00042 -0.00139 -0.00097 1.90907 A6 1.91845 0.00039 0.00025 0.00130 0.00155 1.92000 A7 1.96833 0.00009 0.00056 -0.00252 -0.00199 1.96634 A8 1.95309 -0.00011 -0.00016 -0.00290 -0.00307 1.95002 A9 1.89460 -0.00009 -0.00002 0.00118 0.00116 1.89576 A10 1.94254 -0.00029 0.00018 -0.00375 -0.00359 1.93895 A11 1.81723 0.00036 -0.00035 0.00689 0.00654 1.82377 A12 1.88028 0.00006 -0.00027 0.00223 0.00197 1.88225 A13 1.84187 -0.00029 -0.00015 -0.00700 -0.00717 1.83470 A14 2.02151 0.00054 0.00103 0.00094 0.00191 2.02342 A15 1.93731 -0.00007 -0.00006 0.00545 0.00536 1.94266 A16 1.89963 -0.00060 -0.00032 -0.00933 -0.00966 1.88997 A17 1.76690 0.00011 -0.00073 0.00182 0.00114 1.76804 A18 1.97326 0.00019 -0.00007 0.00641 0.00631 1.97957 A19 1.87965 -0.00008 0.00005 -0.00042 -0.00037 1.87928 A20 1.91426 0.00001 0.00017 0.00241 0.00257 1.91683 A21 1.96048 0.00075 0.00063 0.00174 0.00237 1.96285 A22 1.87056 -0.00001 -0.00031 -0.00184 -0.00215 1.86841 A23 1.91043 -0.00042 -0.00029 -0.00302 -0.00330 1.90713 A24 1.92573 -0.00026 -0.00029 0.00089 0.00059 1.92632 A25 1.93787 0.00012 0.00027 -0.00039 -0.00012 1.93775 A26 1.93840 -0.00009 0.00030 -0.00184 -0.00153 1.93686 A27 1.92349 0.00056 0.00003 0.00336 0.00340 1.92688 A28 1.88674 -0.00008 -0.00014 -0.00046 -0.00060 1.88614 A29 1.89182 -0.00031 -0.00023 -0.00061 -0.00083 1.89099 A30 1.88386 -0.00023 -0.00028 -0.00010 -0.00038 1.88348 A31 1.90799 0.00001 0.00034 -0.00155 -0.00121 1.90678 A32 1.93730 0.00016 0.00036 -0.00031 0.00005 1.93734 A33 1.91455 0.00048 0.00030 0.00192 0.00222 1.91677 A34 1.89529 -0.00015 -0.00035 -0.00014 -0.00049 1.89480 A35 1.89483 -0.00025 -0.00031 -0.00040 -0.00071 1.89412 A36 1.91328 -0.00026 -0.00036 0.00045 0.00009 1.91337 A37 1.96494 0.00549 0.00132 0.01534 0.01666 1.98160 A38 1.92234 0.00750 0.00085 0.02444 0.02528 1.94762 A39 1.77318 0.00465 0.00053 0.02464 0.02518 1.79836 D1 1.12896 0.00035 -0.00052 0.02306 0.02255 1.15150 D2 -2.94810 -0.00005 0.00005 0.01357 0.01362 -2.93448 D3 -0.87528 -0.00009 -0.00039 0.01533 0.01495 -0.86033 D4 -0.97074 0.00035 -0.00069 0.02375 0.02306 -0.94767 D5 1.23539 -0.00005 -0.00012 0.01426 0.01414 1.24953 D6 -2.97497 -0.00009 -0.00056 0.01602 0.01546 -2.95951 D7 -3.05055 0.00038 -0.00058 0.02376 0.02318 -3.02737 D8 -0.84442 -0.00002 -0.00001 0.01426 0.01425 -0.83017 D9 1.22840 -0.00006 -0.00045 0.01603 0.01558 1.24398 D10 1.23986 -0.00045 0.00129 -0.04476 -0.04346 1.19640 D11 -0.86248 0.00019 0.00117 -0.02844 -0.02727 -0.88975 D12 3.13987 -0.00051 0.00036 -0.04385 -0.04349 3.09638 D13 -0.97190 -0.00014 0.00091 -0.03578 -0.03487 -1.00676 D14 -3.07424 0.00050 0.00079 -0.01945 -0.01867 -3.09290 D15 0.92811 -0.00020 -0.00003 -0.03486 -0.03490 0.89322 D16 -2.99290 -0.00029 0.00133 -0.04045 -0.03911 -3.03201 D17 1.18795 0.00035 0.00121 -0.02413 -0.02291 1.16503 D18 -1.09289 -0.00034 0.00040 -0.03954 -0.03914 -1.13203 D19 -1.02129 -0.00003 -0.00012 -0.00505 -0.00518 -1.02647 D20 -3.11160 0.00005 -0.00013 -0.00369 -0.00383 -3.11543 D21 1.05456 -0.00005 -0.00012 -0.00533 -0.00545 1.04911 D22 1.19879 -0.00023 0.00065 -0.01374 -0.01309 1.18570 D23 -0.89152 -0.00014 0.00064 -0.01238 -0.01174 -0.90326 D24 -3.00855 -0.00024 0.00065 -0.01402 -0.01336 -3.02191 D25 -3.10257 0.00010 0.00017 -0.00622 -0.00605 -3.10862 D26 1.09031 0.00018 0.00016 -0.00486 -0.00470 1.08561 D27 -1.02672 0.00008 0.00017 -0.00650 -0.00632 -1.03304 D28 -0.99770 0.00010 0.00096 -0.01097 -0.01001 -1.00770 D29 -3.09847 -0.00016 0.00051 -0.01230 -0.01180 -3.11026 D30 1.12046 -0.00005 0.00060 -0.01246 -0.01187 1.10860 D31 1.02288 -0.00028 -0.00072 0.00391 0.00319 1.02607 D32 -1.00719 -0.00022 -0.00047 0.00505 0.00458 -1.00260 D33 3.12777 -0.00041 -0.00066 0.00095 0.00029 3.12807 D34 -1.04794 0.00018 -0.00097 0.01921 0.01823 -1.02971 D35 -3.07801 0.00024 -0.00071 0.02034 0.01962 -3.05839 D36 1.05695 0.00006 -0.00091 0.01625 0.01533 1.07228 D37 -2.99669 0.00031 0.00013 0.01910 0.01924 -2.97745 D38 1.25642 0.00037 0.00039 0.02023 0.02063 1.27706 D39 -0.89180 0.00018 0.00019 0.01614 0.01634 -0.87546 D40 1.50567 0.00019 0.00036 -0.00803 -0.00766 1.49801 D41 -2.82913 -0.00012 -0.00019 -0.01307 -0.01326 -2.84239 D42 -0.80005 -0.00067 -0.00100 -0.02017 -0.02119 -0.82124 D43 1.10804 0.00005 0.00017 0.00246 0.00263 1.11066 D44 -0.99191 0.00013 -0.00005 0.00454 0.00449 -0.98742 D45 -3.07872 0.00010 0.00008 0.00366 0.00374 -3.07498 D46 -3.08811 0.00014 0.00044 0.00101 0.00145 -3.08666 D47 1.09513 0.00021 0.00022 0.00309 0.00331 1.09845 D48 -0.99168 0.00019 0.00035 0.00221 0.00256 -0.98911 D49 -1.03373 -0.00030 -0.00029 -0.00252 -0.00281 -1.03654 D50 -3.13368 -0.00022 -0.00050 -0.00044 -0.00094 -3.13462 D51 1.06270 -0.00024 -0.00037 -0.00132 -0.00169 1.06100 D52 -1.30578 -0.00136 -0.00862 -0.14497 -0.15359 -1.45937 Item Value Threshold Converged? Maximum Force 0.007500 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.321967 0.001800 NO RMS Displacement 0.046421 0.001200 NO Predicted change in Energy=-4.414657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.965461 -2.109577 -0.995702 2 6 0 1.361137 -1.779057 -0.039392 3 1 0 1.019479 -2.463333 0.735645 4 1 0 2.445868 -1.817334 -0.080781 5 6 0 0.904190 -0.372875 0.294016 6 6 0 -0.618110 -0.282081 0.526988 7 1 0 -0.797219 -0.826847 1.458680 8 6 0 -1.494319 -0.890000 -0.557273 9 1 0 -1.227346 -1.941875 -0.646993 10 1 0 -1.274595 -0.422351 -1.514558 11 6 0 -2.976632 -0.773869 -0.239359 12 1 0 -3.285977 0.266541 -0.197950 13 1 0 -3.206709 -1.233514 0.721949 14 1 0 -3.568470 -1.277040 -1.001112 15 6 0 1.671140 0.202892 1.468158 16 1 0 1.531737 -0.438108 2.336981 17 1 0 1.316537 1.200019 1.713541 18 1 0 2.731592 0.240108 1.233092 19 8 0 1.151895 0.495270 -0.879261 20 8 0 2.392759 0.517463 -1.254118 21 8 0 -1.007549 1.037834 0.896025 22 8 0 -1.235518 1.854915 -0.245956 23 1 0 -0.351606 2.161048 -0.473951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086431 0.000000 3 H 1.767943 1.088873 0.000000 4 H 1.764679 1.086195 1.765913 0.000000 5 C 2.164084 1.515688 2.139706 2.145625 0.000000 6 C 2.857626 2.545416 2.735525 3.480567 1.542698 7 H 3.282747 2.794534 2.549757 3.724059 2.111238 8 C 2.780307 3.035169 3.235150 4.075790 2.597105 9 H 2.226685 2.663819 2.689206 3.718683 2.809040 10 H 2.851981 3.311170 3.806809 4.224161 2.832047 11 C 4.230399 4.457200 4.446777 5.524262 3.937774 12 H 4.935289 5.079890 5.182737 6.100025 4.267128 13 H 4.596174 4.662882 4.401512 5.739063 4.221767 14 H 4.609738 5.047569 5.047068 6.108288 4.743370 15 C 3.451971 2.509368 2.840773 2.660963 1.516025 16 H 3.771108 2.733934 2.632152 2.929757 2.138172 17 H 4.291466 3.456827 3.803245 3.687736 2.158490 18 H 3.688870 2.752161 3.238422 2.457838 2.144064 19 O 2.614105 2.433459 3.373246 2.767684 1.480409 20 O 3.000883 2.795319 3.837994 2.613584 2.324921 21 O 4.168645 3.797440 4.048795 4.586090 2.450971 22 O 4.596045 4.471134 4.969489 5.202432 3.135756 23 H 4.499459 4.318189 4.972715 4.879341 2.930454 6 7 8 9 10 6 C 0.000000 7 H 1.094029 0.000000 8 C 1.520832 2.134010 0.000000 9 H 2.122338 2.421189 1.088929 0.000000 10 H 2.149084 3.038362 1.087827 1.750386 0.000000 11 C 2.528196 2.763328 1.520463 2.142523 2.155604 12 H 2.818517 3.183368 2.162577 3.052328 2.500737 13 H 2.764793 2.552213 2.164876 2.508716 3.064802 14 H 3.468380 3.732704 2.156129 2.459323 2.501196 15 C 2.522234 2.674556 3.913683 4.180324 4.238500 16 H 2.814651 2.519240 4.211642 4.333354 4.765512 17 H 2.710606 2.939576 4.174409 4.681342 4.445973 18 H 3.462913 3.693480 4.726614 4.895810 4.902853 19 O 2.390550 3.318585 3.004181 3.413856 2.670859 20 O 3.588446 4.398000 4.192365 4.418383 3.794808 21 O 1.424790 1.959045 2.462837 3.362720 2.830966 22 O 2.354864 3.207762 2.774608 3.817919 2.607071 23 H 2.653636 3.586245 3.259084 4.198909 2.934063 11 12 13 14 15 11 C 0.000000 12 H 1.086215 0.000000 13 H 1.090101 1.761437 0.000000 14 H 1.087989 1.762814 1.761165 0.000000 15 C 5.046926 5.230007 5.139407 5.978378 0.000000 16 H 5.203427 5.489333 5.068912 6.152949 1.088654 17 H 5.112862 5.070337 5.231166 6.112974 1.086379 18 H 5.981646 6.185444 6.139727 6.854501 1.086830 19 O 4.366341 4.495688 4.954795 5.043588 2.421875 20 O 5.614948 5.781566 6.190703 6.230611 2.833809 21 O 2.906657 2.642520 3.166328 3.939047 2.863536 22 O 3.153098 2.594150 3.789568 3.977696 3.757131 23 H 3.944558 3.503693 4.594000 4.737780 3.420185 16 17 18 19 20 16 H 0.000000 17 H 1.765913 0.000000 18 H 1.765843 1.776131 0.000000 19 O 3.370414 2.691914 2.650016 0.000000 20 O 3.814508 3.229726 2.525459 1.296439 0.000000 21 O 3.271503 2.469010 3.838119 2.847669 4.056599 22 O 4.425745 3.283520 4.531352 2.819477 3.996194 23 H 4.266607 2.914001 4.013741 2.280265 3.292654 21 22 23 21 O 0.000000 22 O 1.422572 0.000000 23 H 1.889102 0.962809 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.988032 2.135823 -0.896262 2 6 0 -1.375179 1.760242 0.046812 3 1 0 -1.032722 2.411452 0.849491 4 1 0 -2.460385 1.793082 0.014120 5 6 0 -0.907035 0.343645 0.314027 6 6 0 0.617338 0.252701 0.532956 7 1 0 0.799195 0.756454 1.486927 8 6 0 1.482370 0.914329 -0.528600 9 1 0 1.208086 1.967356 -0.569448 10 1 0 1.259237 0.488488 -1.504427 11 6 0 2.967489 0.794010 -0.225694 12 1 0 3.283745 -0.245121 -0.232865 13 1 0 3.201052 1.211744 0.753728 14 1 0 3.550988 1.334677 -0.967939 15 6 0 -1.662416 -0.289151 1.466112 16 1 0 -1.521300 0.313282 2.361840 17 1 0 -1.299815 -1.293860 1.664353 18 1 0 -2.724158 -0.322907 1.236407 19 8 0 -1.157035 -0.472814 -0.895314 20 8 0 -2.400213 -0.486517 -1.262840 21 8 0 1.017664 -1.079761 0.840057 22 8 0 1.243203 -1.843428 -0.338780 23 1 0 0.359758 -2.144962 -0.574585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8747449 0.9746502 0.8695616 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.8326992027 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.8164118336 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.33D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.013622 -0.001563 -0.001956 Ang= -1.59 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) = -537.180658326 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 2.0057 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000223728 -0.000355666 -0.000770855 2 6 -0.000128471 -0.000599722 0.000235091 3 1 -0.000114020 -0.000806078 0.000466306 4 1 0.000837855 -0.000206718 -0.000140262 5 6 0.000184918 0.001558231 -0.001654394 6 6 0.000822936 0.000799416 -0.000190659 7 1 -0.000258982 0.000162797 0.000801477 8 6 -0.000008624 0.000578050 -0.000454046 9 1 0.000427882 -0.000848950 -0.000213755 10 1 0.000265169 0.000532008 -0.000881592 11 6 -0.000037503 0.000025764 -0.000043863 12 1 -0.000549306 0.000798913 0.000092049 13 1 -0.000385029 -0.000294155 0.000820886 14 1 -0.000561607 -0.000362675 -0.000592920 15 6 0.000401697 -0.000009328 0.000337359 16 1 -0.000053348 -0.000237306 0.000903074 17 1 0.000005538 0.000651287 0.000506861 18 1 0.000785143 0.000084441 -0.000087411 19 8 -0.002781771 0.000537836 0.000288527 20 8 0.002030964 -0.000360132 -0.000284732 21 8 -0.000811750 0.000514337 0.001287472 22 8 -0.001673467 -0.001667275 -0.000178476 23 1 0.001825504 -0.000495075 -0.000246136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781771 RMS 0.000781625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005705946 RMS 0.000814649 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.21D-04 DEPred=-4.41D-04 R= 2.74D-01 Trust test= 2.74D-01 RLast= 2.09D-01 DXMaxT set to 4.73D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00326 0.00327 0.00363 0.00380 Eigenvalues --- 0.00391 0.00821 0.01179 0.03447 0.03536 Eigenvalues --- 0.03906 0.04613 0.04839 0.05497 0.05565 Eigenvalues --- 0.05568 0.05601 0.05776 0.05819 0.06104 Eigenvalues --- 0.06629 0.07838 0.08283 0.12165 0.15384 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16118 0.16334 Eigenvalues --- 0.16655 0.18568 0.20807 0.21921 0.24118 Eigenvalues --- 0.26999 0.27504 0.29081 0.29297 0.29554 Eigenvalues --- 0.31539 0.33338 0.33712 0.33962 0.34092 Eigenvalues --- 0.34121 0.34124 0.34226 0.34334 0.34408 Eigenvalues --- 0.34451 0.34461 0.34465 0.36821 0.37592 Eigenvalues --- 0.41548 0.52148 0.58066 RFO step: Lambda=-1.17875477D-04 EMin= 2.34640202D-03 Quartic linear search produced a step of -0.42332. Iteration 1 RMS(Cart)= 0.03049540 RMS(Int)= 0.00120471 Iteration 2 RMS(Cart)= 0.00118450 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05306 0.00087 0.00109 0.00060 0.00170 2.05475 R2 2.05767 0.00087 0.00113 0.00062 0.00176 2.05943 R3 2.05261 0.00085 0.00105 0.00064 0.00169 2.05430 R4 2.86423 0.00199 0.00000 0.00509 0.00509 2.86933 R5 2.91528 0.00095 -0.00159 0.00571 0.00412 2.91940 R6 2.86487 0.00205 0.00040 0.00471 0.00511 2.86998 R7 2.79757 -0.00002 0.00316 -0.00212 0.00104 2.79860 R8 2.06742 0.00064 0.00079 0.00062 0.00141 2.06882 R9 2.87396 0.00122 -0.00053 0.00451 0.00398 2.87794 R10 2.69246 -0.00112 0.00152 -0.00187 -0.00035 2.69212 R11 2.05778 0.00094 0.00134 0.00047 0.00180 2.05958 R12 2.05570 0.00106 0.00102 0.00103 0.00205 2.05774 R13 2.87326 0.00157 0.00096 0.00303 0.00400 2.87726 R14 2.05265 0.00093 0.00105 0.00077 0.00182 2.05447 R15 2.05999 0.00093 0.00108 0.00084 0.00192 2.06192 R16 2.05600 0.00089 0.00114 0.00074 0.00188 2.05788 R17 2.05726 0.00087 0.00118 0.00056 0.00175 2.05900 R18 2.05296 0.00071 0.00096 0.00054 0.00150 2.05446 R19 2.05381 0.00079 0.00103 0.00058 0.00161 2.05542 R20 2.44991 0.00202 0.00543 -0.00299 0.00244 2.45235 R21 2.68827 -0.00093 0.00602 -0.00613 -0.00011 2.68816 R22 1.81944 0.00158 0.00216 0.00028 0.00244 1.82189 A1 1.89766 -0.00023 0.00018 -0.00106 -0.00088 1.89678 A2 1.89594 -0.00019 0.00036 -0.00180 -0.00144 1.89450 A3 1.94558 0.00004 -0.00043 0.00086 0.00043 1.94601 A4 1.89476 -0.00026 0.00016 -0.00116 -0.00100 1.89376 A5 1.90907 0.00045 0.00041 0.00153 0.00194 1.91100 A6 1.92000 0.00017 -0.00066 0.00153 0.00087 1.92087 A7 1.96634 -0.00032 0.00084 -0.00226 -0.00141 1.96494 A8 1.95002 -0.00025 0.00130 -0.00227 -0.00097 1.94905 A9 1.89576 0.00024 -0.00049 0.00097 0.00048 1.89624 A10 1.93895 0.00054 0.00152 0.00026 0.00179 1.94074 A11 1.82377 -0.00026 -0.00277 0.00195 -0.00083 1.82294 A12 1.88225 0.00006 -0.00083 0.00188 0.00104 1.88329 A13 1.83470 0.00007 0.00304 -0.00043 0.00262 1.83732 A14 2.02342 -0.00038 -0.00081 -0.00025 -0.00104 2.02239 A15 1.94266 0.00089 -0.00227 0.00293 0.00067 1.94334 A16 1.88997 0.00055 0.00409 -0.00103 0.00306 1.89303 A17 1.76804 -0.00001 -0.00048 0.00090 0.00040 1.76844 A18 1.97957 -0.00098 -0.00267 -0.00204 -0.00470 1.97488 A19 1.87928 -0.00014 0.00016 -0.00038 -0.00022 1.87906 A20 1.91683 -0.00018 -0.00109 0.00058 -0.00051 1.91632 A21 1.96285 0.00032 -0.00100 0.00270 0.00169 1.96454 A22 1.86841 0.00001 0.00091 -0.00189 -0.00098 1.86743 A23 1.90713 0.00002 0.00140 -0.00126 0.00014 1.90726 A24 1.92632 -0.00005 -0.00025 -0.00001 -0.00025 1.92607 A25 1.93775 0.00036 0.00005 0.00140 0.00145 1.93920 A26 1.93686 0.00021 0.00065 0.00017 0.00081 1.93768 A27 1.92688 0.00001 -0.00144 0.00183 0.00039 1.92727 A28 1.88614 -0.00028 0.00025 -0.00125 -0.00100 1.88515 A29 1.89099 -0.00021 0.00035 -0.00142 -0.00106 1.88992 A30 1.88348 -0.00012 0.00016 -0.00089 -0.00073 1.88275 A31 1.90678 0.00034 0.00051 0.00076 0.00127 1.90805 A32 1.93734 0.00050 -0.00002 0.00196 0.00194 1.93928 A33 1.91677 -0.00001 -0.00094 0.00142 0.00048 1.91725 A34 1.89480 -0.00044 0.00021 -0.00204 -0.00184 1.89297 A35 1.89412 -0.00016 0.00030 -0.00111 -0.00081 1.89331 A36 1.91337 -0.00026 -0.00004 -0.00110 -0.00113 1.91223 A37 1.98160 -0.00121 -0.00705 0.00739 0.00034 1.98194 A38 1.94762 -0.00571 -0.01070 0.00201 -0.00869 1.93893 A39 1.79836 -0.00137 -0.01066 0.00931 -0.00135 1.79700 D1 1.15150 -0.00017 -0.00954 0.00602 -0.00352 1.14798 D2 -2.93448 0.00010 -0.00576 0.00276 -0.00301 -2.93749 D3 -0.86033 0.00018 -0.00633 0.00432 -0.00201 -0.86234 D4 -0.94767 -0.00021 -0.00976 0.00579 -0.00398 -0.95165 D5 1.24953 0.00007 -0.00598 0.00252 -0.00346 1.24606 D6 -2.95951 0.00014 -0.00655 0.00409 -0.00246 -2.96197 D7 -3.02737 -0.00027 -0.00981 0.00535 -0.00447 -3.03184 D8 -0.83017 0.00000 -0.00603 0.00208 -0.00395 -0.83412 D9 1.24398 0.00008 -0.00660 0.00365 -0.00295 1.24103 D10 1.19640 0.00007 0.01840 0.00804 0.02644 1.22283 D11 -0.88975 -0.00045 0.01154 0.00979 0.02133 -0.86842 D12 3.09638 0.00047 0.01841 0.01009 0.02851 3.12488 D13 -1.00676 0.00022 0.01476 0.01265 0.02740 -0.97936 D14 -3.09290 -0.00030 0.00790 0.01439 0.02229 -3.07061 D15 0.89322 0.00062 0.01477 0.01469 0.02947 0.92269 D16 -3.03201 0.00004 0.01656 0.00924 0.02579 -3.00622 D17 1.16503 -0.00047 0.00970 0.01098 0.02068 1.18571 D18 -1.13203 0.00044 0.01657 0.01128 0.02786 -1.10417 D19 -1.02647 0.00010 0.00219 -0.00280 -0.00060 -1.02707 D20 -3.11543 0.00011 0.00162 -0.00198 -0.00036 -3.11578 D21 1.04911 0.00011 0.00231 -0.00284 -0.00053 1.04858 D22 1.18570 -0.00009 0.00554 -0.00736 -0.00182 1.18388 D23 -0.90326 -0.00008 0.00497 -0.00654 -0.00157 -0.90483 D24 -3.02191 -0.00008 0.00566 -0.00740 -0.00175 -3.02365 D25 -3.10862 -0.00009 0.00256 -0.00384 -0.00128 -3.10990 D26 1.08561 -0.00007 0.00199 -0.00302 -0.00103 1.08458 D27 -1.03304 -0.00007 0.00268 -0.00388 -0.00120 -1.03424 D28 -1.00770 -0.00001 0.00424 0.00912 0.01336 -0.99435 D29 -3.11026 0.00038 0.00499 0.01022 0.01521 -3.09506 D30 1.10860 -0.00013 0.00502 0.00805 0.01308 1.12168 D31 1.02607 -0.00005 -0.00135 -0.00694 -0.00829 1.01778 D32 -1.00260 0.00011 -0.00194 -0.00479 -0.00674 -1.00934 D33 3.12807 0.00008 -0.00012 -0.00710 -0.00723 3.12084 D34 -1.02971 -0.00029 -0.00772 -0.00549 -0.01320 -1.04292 D35 -3.05839 -0.00014 -0.00831 -0.00334 -0.01165 -3.07004 D36 1.07228 -0.00017 -0.00649 -0.00566 -0.01214 1.06014 D37 -2.97745 -0.00010 -0.00815 -0.00489 -0.01303 -2.99048 D38 1.27706 0.00006 -0.00874 -0.00274 -0.01148 1.26558 D39 -0.87546 0.00003 -0.00692 -0.00505 -0.01197 -0.88743 D40 1.49801 -0.00020 0.00324 -0.00063 0.00260 1.50062 D41 -2.84239 0.00020 0.00561 0.00041 0.00602 -2.83637 D42 -0.82124 0.00042 0.00897 -0.00116 0.00781 -0.81343 D43 1.11066 -0.00001 -0.00111 0.00194 0.00083 1.11150 D44 -0.98742 -0.00004 -0.00190 0.00248 0.00058 -0.98684 D45 -3.07498 -0.00003 -0.00158 0.00229 0.00070 -3.07427 D46 -3.08666 0.00004 -0.00061 0.00234 0.00173 -3.08493 D47 1.09845 0.00001 -0.00140 0.00287 0.00147 1.09992 D48 -0.98911 0.00002 -0.00109 0.00268 0.00160 -0.98752 D49 -1.03654 0.00003 0.00119 -0.00072 0.00047 -1.03607 D50 -3.13462 0.00001 0.00040 -0.00018 0.00022 -3.13441 D51 1.06100 0.00002 0.00072 -0.00037 0.00034 1.06134 D52 -1.45937 0.00135 0.06502 0.05067 0.11569 -1.34369 Item Value Threshold Converged? Maximum Force 0.005706 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.188540 0.001800 NO RMS Displacement 0.030643 0.001200 NO Predicted change in Energy=-1.489581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.958242 -2.082016 -1.015110 2 6 0 1.357157 -1.766830 -0.053961 3 1 0 1.015074 -2.463340 0.711235 4 1 0 2.442461 -1.809699 -0.099167 5 6 0 0.905886 -0.361425 0.301958 6 6 0 -0.618626 -0.268810 0.534196 7 1 0 -0.800540 -0.804235 1.471616 8 6 0 -1.494547 -0.882890 -0.549784 9 1 0 -1.221015 -1.934034 -0.639921 10 1 0 -1.277859 -0.414267 -1.508515 11 6 0 -2.979573 -0.775421 -0.231358 12 1 0 -3.297149 0.263557 -0.190986 13 1 0 -3.207746 -1.235596 0.731303 14 1 0 -3.569272 -1.283584 -0.992874 15 6 0 1.676614 0.191644 1.487970 16 1 0 1.533390 -0.462263 2.347663 17 1 0 1.328686 1.187444 1.751165 18 1 0 2.738385 0.226689 1.254584 19 8 0 1.157459 0.524611 -0.857734 20 8 0 2.396656 0.535487 -1.242931 21 8 0 -1.009858 1.054673 0.887514 22 8 0 -1.239208 1.847258 -0.271258 23 1 0 -0.346873 2.061277 -0.566934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087328 0.000000 3 H 1.768871 1.089803 0.000000 4 H 1.765223 1.087090 1.766757 0.000000 5 C 2.167450 1.518383 2.144172 2.149293 0.000000 6 C 2.859122 2.548276 2.741584 3.485074 1.544878 7 H 3.303005 2.812407 2.574347 3.741039 2.115672 8 C 2.769586 3.026452 3.222761 4.069651 2.599898 9 H 2.216264 2.649204 2.665686 3.705257 2.807836 10 H 2.832841 3.299768 3.792563 4.215955 2.837137 11 C 4.222304 4.452145 4.437878 5.521382 3.943680 12 H 4.928412 5.079746 5.181240 6.103274 4.277745 13 H 4.595850 4.662316 4.397723 5.739696 4.227349 14 H 4.597431 5.038332 5.031108 6.100528 4.749106 15 C 3.457022 2.513011 2.844273 2.666628 1.518727 16 H 3.776591 2.738750 2.636448 2.937512 2.142158 17 H 4.298706 3.462229 3.808941 3.694197 2.162859 18 H 3.694663 2.755757 3.240568 2.463146 2.147423 19 O 2.618962 2.436521 3.377838 2.770498 1.480957 20 O 2.995373 2.791930 3.836730 2.609634 2.326699 21 O 4.163197 3.801318 4.062984 4.593111 2.453219 22 O 4.563036 4.455330 4.962695 5.192075 3.131819 23 H 4.367044 4.221525 4.894975 4.794127 2.862493 6 7 8 9 10 6 C 0.000000 7 H 1.094773 0.000000 8 C 1.522940 2.138666 0.000000 9 H 2.124710 2.431426 1.089884 0.000000 10 H 2.151375 3.043204 1.088911 1.751394 0.000000 11 C 2.533140 2.765707 1.522579 2.145188 2.158100 12 H 2.825561 3.183942 2.166207 3.056351 2.504568 13 H 2.770752 2.555147 2.168095 2.513000 3.068523 14 H 3.473906 3.737561 2.159020 2.462107 2.504431 15 C 2.527811 2.669893 3.919608 4.176443 4.251466 16 H 2.820861 2.516273 4.211951 4.321865 4.772372 17 H 2.719138 2.928913 4.189427 4.686352 4.470466 18 H 3.469005 3.692410 4.733352 4.892312 4.916884 19 O 2.391958 3.320461 3.018117 3.427757 2.689941 20 O 3.591239 4.402917 4.199251 4.421504 3.804553 21 O 1.424606 1.959726 2.460671 3.363036 2.823219 22 O 2.347685 3.203194 2.756172 3.799265 2.578138 23 H 2.591456 3.545795 3.159996 4.090472 2.807424 11 12 13 14 15 11 C 0.000000 12 H 1.087179 0.000000 13 H 1.091119 1.762405 0.000000 14 H 1.088982 1.763724 1.762326 0.000000 15 C 5.056815 5.249989 5.144563 5.987504 0.000000 16 H 5.207327 5.505058 5.068435 6.153935 1.089578 17 H 5.132673 5.101360 5.243134 6.133981 1.087172 18 H 5.992269 6.206344 6.145614 6.864294 1.087684 19 O 4.381491 4.511789 4.967734 5.062590 2.425431 20 O 5.625442 5.796547 6.200294 6.242103 2.845085 21 O 2.912198 2.649666 3.178120 3.943844 2.884873 22 O 3.147842 2.598014 3.792659 3.968892 3.786549 23 H 3.884659 3.475236 4.554052 4.664052 3.436955 16 17 18 19 20 16 H 0.000000 17 H 1.766139 0.000000 18 H 1.766774 1.776765 0.000000 19 O 3.374880 2.697225 2.655178 0.000000 20 O 3.825323 3.245029 2.539629 1.297730 0.000000 21 O 3.301702 2.496459 3.856114 2.832688 4.051257 22 O 4.458692 3.334610 4.558035 2.799529 3.985524 23 H 4.289350 2.990763 4.025228 2.170005 3.211224 21 22 23 21 O 0.000000 22 O 1.422513 0.000000 23 H 1.888973 0.964101 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.968155 2.103959 -0.958927 2 6 0 -1.363243 1.761893 -0.005418 3 1 0 -1.020080 2.438075 0.777326 4 1 0 -2.448776 1.803631 -0.045923 5 6 0 -0.907889 0.348308 0.310678 6 6 0 0.617569 0.252705 0.535367 7 1 0 0.801466 0.762834 1.486409 8 6 0 1.488635 0.897925 -0.534344 9 1 0 1.212630 1.950537 -0.594970 10 1 0 1.269755 0.455077 -1.504758 11 6 0 2.974923 0.785045 -0.223775 12 1 0 3.294782 -0.253958 -0.212707 13 1 0 3.205317 1.219365 0.750301 14 1 0 3.561052 1.315001 -0.973096 15 6 0 -1.673552 -0.238471 1.483702 16 1 0 -1.528847 0.392125 2.360393 17 1 0 -1.322696 -1.240305 1.718585 18 1 0 -2.736012 -0.269450 1.252892 19 8 0 -1.161452 -0.506408 -0.871862 20 8 0 -2.401888 -0.509482 -1.253192 21 8 0 1.012705 -1.079047 0.851287 22 8 0 1.239872 -1.839333 -0.329351 23 1 0 0.347011 -2.047160 -0.627844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8789213 0.9724273 0.8691074 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.7180000300 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.7017055168 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.34D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008963 0.000675 0.001530 Ang= 1.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -537.180812498 A.U. after 17 cycles NFock= 17 Conv=0.29D-08 -V/T= 2.0058 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000078966 -0.000032985 -0.000237843 2 6 0.000102428 -0.000079164 0.000179621 3 1 -0.000088938 -0.000137123 0.000126620 4 1 0.000245517 -0.000024323 0.000015897 5 6 0.000176578 0.000123155 -0.000564873 6 6 -0.000363274 0.000205322 0.000345942 7 1 0.000102932 -0.000152699 0.000055795 8 6 -0.000059521 -0.000090157 -0.000104355 9 1 0.000029251 -0.000229799 -0.000075061 10 1 0.000044389 0.000116083 -0.000240453 11 6 0.000236486 0.000136085 0.000048354 12 1 -0.000097282 0.000250907 0.000022870 13 1 -0.000065540 -0.000099334 0.000229830 14 1 -0.000070871 -0.000127772 -0.000195846 15 6 -0.000080334 0.000025707 -0.000135741 16 1 -0.000052248 -0.000146640 0.000168547 17 1 -0.000119098 0.000300372 0.000030167 18 1 0.000258590 0.000048766 -0.000092864 19 8 -0.001383635 0.000123766 0.000487691 20 8 0.000762349 -0.000127929 -0.000024077 21 8 0.000436162 0.000000611 0.000087447 22 8 -0.000989457 -0.000318214 -0.000088675 23 1 0.001054480 0.000235365 -0.000038993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383635 RMS 0.000314540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001041176 RMS 0.000211457 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.54D-04 DEPred=-1.49D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 7.9523D-01 4.4010D-01 Trust test= 1.04D+00 RLast= 1.47D-01 DXMaxT set to 4.73D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00237 0.00326 0.00327 0.00363 0.00383 Eigenvalues --- 0.00391 0.00861 0.01312 0.03355 0.03524 Eigenvalues --- 0.04004 0.04601 0.04838 0.05487 0.05558 Eigenvalues --- 0.05562 0.05588 0.05760 0.05807 0.06100 Eigenvalues --- 0.06835 0.07864 0.08303 0.12178 0.15886 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16080 0.16104 0.16324 Eigenvalues --- 0.16634 0.19109 0.20929 0.22064 0.24837 Eigenvalues --- 0.27097 0.27658 0.28984 0.29284 0.29559 Eigenvalues --- 0.31287 0.33411 0.33762 0.33970 0.34093 Eigenvalues --- 0.34121 0.34124 0.34241 0.34355 0.34411 Eigenvalues --- 0.34451 0.34459 0.34463 0.35190 0.37338 Eigenvalues --- 0.40952 0.52018 0.58679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.19700215D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90368 0.09632 Iteration 1 RMS(Cart)= 0.01466416 RMS(Int)= 0.00008757 Iteration 2 RMS(Cart)= 0.00011758 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05475 0.00025 -0.00016 0.00097 0.00081 2.05556 R2 2.05943 0.00021 -0.00017 0.00089 0.00072 2.06015 R3 2.05430 0.00025 -0.00016 0.00097 0.00080 2.05511 R4 2.86933 0.00029 -0.00049 0.00208 0.00159 2.87091 R5 2.91940 -0.00025 -0.00040 0.00024 -0.00015 2.91924 R6 2.86998 0.00006 -0.00049 0.00148 0.00098 2.87096 R7 2.79860 -0.00047 -0.00010 -0.00116 -0.00126 2.79734 R8 2.06882 0.00011 -0.00014 0.00057 0.00044 2.06926 R9 2.87794 0.00023 -0.00038 0.00161 0.00122 2.87916 R10 2.69212 -0.00023 0.00003 -0.00079 -0.00076 2.69136 R11 2.05958 0.00024 -0.00017 0.00097 0.00080 2.06038 R12 2.05774 0.00027 -0.00020 0.00113 0.00093 2.05868 R13 2.87726 0.00003 -0.00039 0.00107 0.00068 2.87794 R14 2.05447 0.00027 -0.00018 0.00106 0.00088 2.05535 R15 2.06192 0.00026 -0.00019 0.00106 0.00087 2.06279 R16 2.05788 0.00024 -0.00018 0.00098 0.00080 2.05868 R17 2.05900 0.00023 -0.00017 0.00094 0.00077 2.05977 R18 2.05446 0.00032 -0.00014 0.00109 0.00094 2.05540 R19 2.05542 0.00027 -0.00016 0.00101 0.00085 2.05628 R20 2.45235 0.00073 -0.00024 0.00132 0.00108 2.45344 R21 2.68816 0.00005 0.00001 -0.00039 -0.00038 2.68778 R22 1.82189 0.00104 -0.00024 0.00211 0.00187 1.82376 A1 1.89678 0.00002 0.00008 -0.00019 -0.00011 1.89667 A2 1.89450 0.00001 0.00014 -0.00036 -0.00022 1.89429 A3 1.94601 -0.00005 -0.00004 -0.00018 -0.00022 1.94579 A4 1.89376 -0.00001 0.00010 -0.00022 -0.00013 1.89363 A5 1.91100 0.00001 -0.00019 0.00057 0.00039 1.91139 A6 1.92087 0.00002 -0.00008 0.00036 0.00027 1.92114 A7 1.96494 0.00021 0.00014 0.00125 0.00139 1.96633 A8 1.94905 -0.00007 0.00009 0.00042 0.00052 1.94957 A9 1.89624 0.00018 -0.00005 0.00176 0.00171 1.89795 A10 1.94074 -0.00004 -0.00017 -0.00012 -0.00029 1.94045 A11 1.82294 -0.00028 0.00008 -0.00288 -0.00280 1.82014 A12 1.88329 -0.00001 -0.00010 -0.00068 -0.00078 1.88251 A13 1.83732 0.00011 -0.00025 0.00249 0.00224 1.83956 A14 2.02239 0.00010 0.00010 -0.00108 -0.00098 2.02140 A15 1.94334 -0.00050 -0.00006 -0.00343 -0.00350 1.93984 A16 1.89303 -0.00004 -0.00029 0.00260 0.00231 1.89534 A17 1.76844 0.00013 -0.00004 0.00231 0.00227 1.77071 A18 1.97488 0.00023 0.00045 -0.00171 -0.00127 1.97361 A19 1.87906 0.00011 0.00002 0.00084 0.00086 1.87992 A20 1.91632 0.00007 0.00005 -0.00025 -0.00020 1.91612 A21 1.96454 -0.00024 -0.00016 -0.00048 -0.00064 1.96390 A22 1.86743 -0.00005 0.00009 -0.00026 -0.00017 1.86727 A23 1.90726 0.00007 -0.00001 0.00062 0.00061 1.90787 A24 1.92607 0.00004 0.00002 -0.00042 -0.00039 1.92567 A25 1.93920 0.00004 -0.00014 0.00066 0.00052 1.93972 A26 1.93768 0.00003 -0.00008 0.00038 0.00030 1.93798 A27 1.92727 -0.00011 -0.00004 -0.00046 -0.00050 1.92677 A28 1.88515 -0.00003 0.00010 -0.00030 -0.00020 1.88494 A29 1.88992 0.00003 0.00010 -0.00020 -0.00010 1.88983 A30 1.88275 0.00003 0.00007 -0.00010 -0.00003 1.88272 A31 1.90805 -0.00001 -0.00012 0.00037 0.00025 1.90830 A32 1.93928 -0.00007 -0.00019 0.00010 -0.00009 1.93920 A33 1.91725 -0.00001 -0.00005 0.00007 0.00003 1.91727 A34 1.89297 0.00004 0.00018 -0.00031 -0.00013 1.89283 A35 1.89331 0.00004 0.00008 0.00017 0.00025 1.89356 A36 1.91223 0.00001 0.00011 -0.00041 -0.00030 1.91193 A37 1.98194 -0.00060 -0.00003 -0.00185 -0.00188 1.98006 A38 1.93893 -0.00046 0.00084 -0.00399 -0.00315 1.93578 A39 1.79700 -0.00045 0.00013 -0.00254 -0.00241 1.79459 D1 1.14798 -0.00004 0.00034 0.00344 0.00378 1.15176 D2 -2.93749 0.00002 0.00029 0.00461 0.00490 -2.93259 D3 -0.86234 0.00007 0.00019 0.00516 0.00535 -0.85699 D4 -0.95165 -0.00003 0.00038 0.00341 0.00379 -0.94786 D5 1.24606 0.00003 0.00033 0.00458 0.00492 1.25098 D6 -2.96197 0.00008 0.00024 0.00513 0.00537 -2.95661 D7 -3.03184 -0.00004 0.00043 0.00311 0.00354 -3.02830 D8 -0.83412 0.00002 0.00038 0.00429 0.00467 -0.82946 D9 1.24103 0.00007 0.00028 0.00483 0.00512 1.24614 D10 1.22283 -0.00006 -0.00255 -0.01309 -0.01563 1.20720 D11 -0.86842 -0.00014 -0.00205 -0.01751 -0.01956 -0.88798 D12 3.12488 -0.00007 -0.00275 -0.01061 -0.01336 3.11152 D13 -0.97936 -0.00010 -0.00264 -0.01454 -0.01718 -0.99654 D14 -3.07061 -0.00018 -0.00215 -0.01897 -0.02111 -3.09172 D15 0.92269 -0.00011 -0.00284 -0.01207 -0.01491 0.90778 D16 -3.00622 0.00009 -0.00248 -0.01208 -0.01457 -3.02079 D17 1.18571 0.00001 -0.00199 -0.01651 -0.01850 1.16721 D18 -1.10417 0.00008 -0.00268 -0.00961 -0.01230 -1.11647 D19 -1.02707 -0.00002 0.00006 -0.00030 -0.00024 -1.02731 D20 -3.11578 -0.00002 0.00003 -0.00021 -0.00018 -3.11596 D21 1.04858 0.00002 0.00005 0.00018 0.00023 1.04882 D22 1.18388 0.00018 0.00018 0.00161 0.00178 1.18566 D23 -0.90483 0.00018 0.00015 0.00169 0.00184 -0.90299 D24 -3.02365 0.00021 0.00017 0.00209 0.00226 -3.02140 D25 -3.10990 -0.00018 0.00012 -0.00228 -0.00215 -3.11205 D26 1.08458 -0.00018 0.00010 -0.00219 -0.00210 1.08248 D27 -1.03424 -0.00015 0.00012 -0.00180 -0.00168 -1.03592 D28 -0.99435 0.00004 -0.00129 -0.00180 -0.00309 -0.99744 D29 -3.09506 -0.00015 -0.00146 -0.00258 -0.00404 -3.09910 D30 1.12168 0.00004 -0.00126 -0.00067 -0.00193 1.11975 D31 1.01778 0.00023 0.00080 0.00679 0.00759 1.02537 D32 -1.00934 0.00018 0.00065 0.00677 0.00742 -1.00193 D33 3.12084 0.00025 0.00070 0.00783 0.00852 3.12936 D34 -1.04292 0.00005 0.00127 0.00239 0.00366 -1.03925 D35 -3.07004 0.00001 0.00112 0.00237 0.00349 -3.06655 D36 1.06014 0.00008 0.00117 0.00343 0.00460 1.06474 D37 -2.99048 -0.00020 0.00126 -0.00103 0.00022 -2.99026 D38 1.26558 -0.00024 0.00111 -0.00106 0.00005 1.26563 D39 -0.88743 -0.00017 0.00115 0.00001 0.00116 -0.88627 D40 1.50062 -0.00025 -0.00025 -0.01592 -0.01616 1.48445 D41 -2.83637 -0.00025 -0.00058 -0.01321 -0.01379 -2.85016 D42 -0.81343 -0.00013 -0.00075 -0.00958 -0.01033 -0.82376 D43 1.11150 -0.00002 -0.00008 -0.00008 -0.00016 1.11134 D44 -0.98684 -0.00004 -0.00006 -0.00039 -0.00045 -0.98729 D45 -3.07427 -0.00003 -0.00007 -0.00021 -0.00028 -3.07455 D46 -3.08493 0.00002 -0.00017 0.00109 0.00092 -3.08401 D47 1.09992 0.00000 -0.00014 0.00077 0.00063 1.10055 D48 -0.98752 0.00001 -0.00015 0.00096 0.00080 -0.98671 D49 -1.03607 0.00003 -0.00005 0.00090 0.00085 -1.03522 D50 -3.13441 0.00001 -0.00002 0.00058 0.00056 -3.13385 D51 1.06134 0.00002 -0.00003 0.00077 0.00073 1.06208 D52 -1.34369 -0.00028 -0.01114 -0.00887 -0.02002 -1.36370 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.070357 0.001800 NO RMS Displacement 0.014685 0.001200 NO Predicted change in Energy=-2.326530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.965393 -2.095745 -1.005769 2 6 0 1.362270 -1.772115 -0.046098 3 1 0 1.023544 -2.465947 0.723557 4 1 0 2.448221 -1.809643 -0.090706 5 6 0 0.902915 -0.366073 0.300419 6 6 0 -0.621218 -0.279136 0.536766 7 1 0 -0.802064 -0.821650 1.470581 8 6 0 -1.497293 -0.883261 -0.553575 9 1 0 -1.227240 -1.935067 -0.651279 10 1 0 -1.277293 -0.408118 -1.508899 11 6 0 -2.982770 -0.771964 -0.236852 12 1 0 -3.296954 0.268262 -0.190017 13 1 0 -3.214858 -1.237941 0.722601 14 1 0 -3.572964 -1.272977 -1.003315 15 6 0 1.674475 0.202489 1.479209 16 1 0 1.538866 -0.445030 2.345463 17 1 0 1.320569 1.198595 1.735233 18 1 0 2.735523 0.243090 1.241373 19 8 0 1.142491 0.513590 -0.865795 20 8 0 2.381556 0.532121 -1.253044 21 8 0 -1.010599 1.042456 0.897510 22 8 0 -1.221568 1.843062 -0.258990 23 1 0 -0.323257 2.069230 -0.529703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087758 0.000000 3 H 1.769463 1.090186 0.000000 4 H 1.765779 1.087515 1.767332 0.000000 5 C 2.168363 1.519222 2.145476 2.150545 0.000000 6 C 2.863009 2.550086 2.742677 3.486779 1.544798 7 H 3.298413 2.808565 2.567995 3.738729 2.117494 8 C 2.781981 3.037218 3.238916 4.079156 2.599575 9 H 2.226908 2.664274 2.690360 3.720079 2.811589 10 H 2.851467 3.311731 3.809510 4.225518 2.833498 11 C 4.234575 4.462741 4.454494 5.531167 3.943597 12 H 4.941820 5.088440 5.193960 6.110204 4.275723 13 H 4.604084 4.671866 4.412714 5.749676 4.230183 14 H 4.612335 5.051923 5.053033 6.113553 4.749283 15 C 3.458294 2.514577 2.848732 2.666832 1.519248 16 H 3.779483 2.740785 2.642014 2.936667 2.143099 17 H 4.300224 3.464101 3.813211 3.695288 2.163634 18 H 3.695019 2.757618 3.246212 2.463878 2.148238 19 O 2.619081 2.438166 3.379027 2.775447 1.480289 20 O 2.995387 2.793773 3.839213 2.615212 2.325162 21 O 4.168372 3.800357 4.059173 4.590695 2.449900 22 O 4.566693 4.448713 4.957165 5.180534 3.115549 23 H 4.385691 4.222654 4.894115 4.787429 2.850141 6 7 8 9 10 6 C 0.000000 7 H 1.095005 0.000000 8 C 1.523587 2.141108 0.000000 9 H 2.126223 2.433672 1.090308 0.000000 10 H 2.152166 3.045349 1.089405 1.752024 0.000000 11 C 2.533436 2.770068 1.522939 2.146263 2.158504 12 H 2.826203 3.189040 2.167247 3.057963 2.505189 13 H 2.771428 2.560146 2.168975 2.514787 3.069586 14 H 3.474532 3.741890 2.159295 2.462664 2.504736 15 C 2.527918 2.679959 3.920609 4.186655 4.244357 16 H 2.822210 2.527294 4.220750 4.341891 4.773701 17 H 2.718556 2.942278 4.184867 4.691120 4.455873 18 H 3.469424 3.701450 4.733629 4.902040 4.908234 19 O 2.388778 3.320061 3.002854 3.414317 2.668048 20 O 3.588622 4.402983 4.187843 4.412771 3.786382 21 O 1.424205 1.961323 2.459859 3.363231 2.822428 22 O 2.344648 3.204386 2.756019 3.798445 2.575498 23 H 2.596336 3.547898 3.177441 4.106868 2.829535 11 12 13 14 15 11 C 0.000000 12 H 1.087647 0.000000 13 H 1.091581 1.763026 0.000000 14 H 1.089407 1.764384 1.763024 0.000000 15 C 5.058099 5.244593 5.152948 5.989619 0.000000 16 H 5.217320 5.506596 5.085300 6.166896 1.089985 17 H 5.127470 5.088578 5.247116 6.128211 1.087670 18 H 5.992860 6.200024 6.153829 6.865427 1.088135 19 O 4.366463 4.497280 4.957555 5.044427 2.424631 20 O 5.613313 5.783176 6.193234 6.227122 2.841448 21 O 2.910044 2.647548 3.176407 3.942091 2.872898 22 O 3.152886 2.606143 3.798593 3.974014 3.754981 23 H 3.902712 3.493100 4.568041 4.685643 3.392843 16 17 18 19 20 16 H 0.000000 17 H 1.766788 0.000000 18 H 1.767629 1.777353 0.000000 19 O 3.374647 2.695606 2.655387 0.000000 20 O 3.822853 3.240321 2.535932 1.298302 0.000000 21 O 3.287698 2.482036 3.845863 2.832797 4.048709 22 O 4.431539 3.294651 4.524331 2.779295 3.960961 23 H 4.249187 2.930888 3.978396 2.163653 3.194048 21 22 23 21 O 0.000000 22 O 1.422312 0.000000 23 H 1.887761 0.965090 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.975712 2.123696 -0.929279 2 6 0 -1.368183 1.765190 0.019751 3 1 0 -1.026902 2.431200 0.812508 4 1 0 -2.454352 1.803032 -0.018909 5 6 0 -0.905930 0.348101 0.313377 6 6 0 0.619280 0.254479 0.540024 7 1 0 0.803533 0.763163 1.492037 8 6 0 1.490105 0.898572 -0.531483 9 1 0 1.218568 1.952901 -0.590037 10 1 0 1.266537 0.457947 -1.502395 11 6 0 2.977025 0.777662 -0.225229 12 1 0 3.292464 -0.263208 -0.217278 13 1 0 3.212707 1.208993 0.749429 14 1 0 3.563450 1.306691 -0.975589 15 6 0 -1.671902 -0.263521 1.474117 16 1 0 -1.533278 0.352484 2.362593 17 1 0 -1.315898 -1.267800 1.692544 18 1 0 -2.733908 -0.296758 1.239434 19 8 0 -1.149556 -0.489196 -0.882800 20 8 0 -2.390233 -0.495195 -1.265254 21 8 0 1.011534 -1.078810 0.851209 22 8 0 1.218410 -1.836925 -0.334302 23 1 0 0.319189 -2.054231 -0.609221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8785434 0.9750940 0.8724198 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.1022939790 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.0859943995 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.34D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004281 0.000353 0.000690 Ang= -0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -537.180814836 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0058 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000037202 0.000045203 -0.000000074 2 6 -0.000037730 0.000109586 0.000086375 3 1 -0.000027181 0.000087012 -0.000024228 4 1 -0.000039156 0.000008989 -0.000010265 5 6 0.000053335 -0.000107520 -0.000164777 6 6 0.000041092 0.000184206 -0.000060427 7 1 0.000047593 0.000071868 -0.000094006 8 6 0.000016336 -0.000142097 -0.000104598 9 1 0.000030224 -0.000048433 0.000012956 10 1 -0.000005873 -0.000019010 0.000161916 11 6 0.000112538 -0.000008358 0.000051702 12 1 0.000047171 -0.000017088 -0.000002531 13 1 -0.000001210 0.000029163 -0.000031795 14 1 0.000044019 0.000011628 0.000010913 15 6 0.000049145 -0.000080559 -0.000032393 16 1 -0.000030301 0.000031329 -0.000024678 17 1 0.000014308 -0.000077972 -0.000003004 18 1 -0.000047181 -0.000041703 -0.000038805 19 8 -0.000069742 -0.000215375 0.000198875 20 8 0.000536491 -0.000083829 -0.000122935 21 8 -0.000214338 -0.000178961 0.000339989 22 8 -0.000231448 0.000456310 -0.000064674 23 1 -0.000250889 -0.000014387 -0.000083537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536491 RMS 0.000130223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027341 RMS 0.000232981 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.34D-06 DEPred=-2.33D-05 R= 1.00D-01 Trust test= 1.00D-01 RLast= 6.33D-02 DXMaxT set to 4.73D-01 ITU= 0 1 0 1 0 Eigenvalues --- 0.00214 0.00323 0.00327 0.00363 0.00382 Eigenvalues --- 0.00387 0.00886 0.01667 0.03503 0.03778 Eigenvalues --- 0.04394 0.04640 0.04845 0.05482 0.05560 Eigenvalues --- 0.05564 0.05590 0.05752 0.05802 0.06315 Eigenvalues --- 0.07615 0.07869 0.08312 0.12173 0.15763 Eigenvalues --- 0.15965 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16090 0.16164 0.16286 Eigenvalues --- 0.16946 0.19842 0.21521 0.22601 0.24668 Eigenvalues --- 0.25995 0.27638 0.29157 0.29311 0.29664 Eigenvalues --- 0.31481 0.32938 0.33699 0.33969 0.34095 Eigenvalues --- 0.34121 0.34124 0.34268 0.34335 0.34408 Eigenvalues --- 0.34452 0.34462 0.34493 0.36208 0.38052 Eigenvalues --- 0.43641 0.51308 0.58830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.20573493D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52258 0.45598 0.02144 Iteration 1 RMS(Cart)= 0.00683028 RMS(Int)= 0.00002539 Iteration 2 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05556 0.00000 -0.00042 0.00063 0.00020 2.05577 R2 2.06015 -0.00006 -0.00038 0.00048 0.00009 2.06025 R3 2.05511 -0.00004 -0.00042 0.00057 0.00015 2.05525 R4 2.87091 -0.00029 -0.00087 0.00075 -0.00012 2.87080 R5 2.91924 0.00040 -0.00002 0.00054 0.00052 2.91977 R6 2.87096 -0.00015 -0.00058 0.00052 -0.00005 2.87091 R7 2.79734 -0.00016 0.00058 -0.00116 -0.00058 2.79676 R8 2.06926 -0.00012 -0.00024 0.00017 -0.00007 2.06919 R9 2.87916 -0.00013 -0.00067 0.00069 0.00002 2.87919 R10 2.69136 0.00048 0.00037 -0.00001 0.00036 2.69171 R11 2.06038 0.00005 -0.00042 0.00070 0.00028 2.06066 R12 2.05868 -0.00015 -0.00049 0.00051 0.00002 2.05870 R13 2.87794 -0.00019 -0.00041 0.00023 -0.00018 2.87776 R14 2.05535 -0.00003 -0.00046 0.00064 0.00018 2.05554 R15 2.06279 -0.00004 -0.00046 0.00062 0.00016 2.06295 R16 2.05868 -0.00004 -0.00042 0.00057 0.00015 2.05883 R17 2.05977 -0.00003 -0.00041 0.00055 0.00014 2.05992 R18 2.05540 -0.00008 -0.00048 0.00062 0.00013 2.05553 R19 2.05628 -0.00004 -0.00044 0.00060 0.00016 2.05644 R20 2.45344 0.00055 -0.00057 0.00129 0.00072 2.45416 R21 2.68778 0.00044 0.00018 0.00030 0.00049 2.68827 R22 1.82376 -0.00021 -0.00095 0.00124 0.00029 1.82405 A1 1.89667 0.00006 0.00007 -0.00003 0.00004 1.89671 A2 1.89429 0.00003 0.00013 -0.00003 0.00010 1.89439 A3 1.94579 -0.00007 0.00010 -0.00042 -0.00032 1.94547 A4 1.89363 0.00004 0.00008 0.00011 0.00019 1.89382 A5 1.91139 -0.00009 -0.00023 0.00004 -0.00019 1.91120 A6 1.92114 0.00003 -0.00015 0.00034 0.00019 1.92133 A7 1.96633 -0.00034 -0.00063 -0.00034 -0.00098 1.96535 A8 1.94957 0.00015 -0.00023 -0.00024 -0.00047 1.94910 A9 1.89795 -0.00016 -0.00083 0.00052 -0.00031 1.89765 A10 1.94045 0.00004 0.00010 0.00004 0.00014 1.94059 A11 1.82014 0.00048 0.00135 0.00059 0.00194 1.82208 A12 1.88251 -0.00013 0.00035 -0.00050 -0.00015 1.88236 A13 1.83956 -0.00024 -0.00113 -0.00076 -0.00189 1.83767 A14 2.02140 -0.00047 0.00049 -0.00090 -0.00040 2.02100 A15 1.93984 0.00097 0.00166 0.00124 0.00290 1.94273 A16 1.89534 0.00024 -0.00117 0.00072 -0.00045 1.89490 A17 1.77071 -0.00027 -0.00109 -0.00010 -0.00119 1.76952 A18 1.97361 -0.00024 0.00071 -0.00016 0.00055 1.97416 A19 1.87992 0.00002 -0.00040 0.00071 0.00031 1.88022 A20 1.91612 0.00000 0.00011 -0.00040 -0.00029 1.91583 A21 1.96390 -0.00010 0.00027 -0.00077 -0.00050 1.96340 A22 1.86727 0.00000 0.00010 0.00007 0.00017 1.86744 A23 1.90787 0.00005 -0.00029 0.00073 0.00044 1.90831 A24 1.92567 0.00004 0.00019 -0.00027 -0.00008 1.92560 A25 1.93972 -0.00006 -0.00028 0.00020 -0.00008 1.93964 A26 1.93798 0.00004 -0.00016 0.00036 0.00020 1.93818 A27 1.92677 -0.00003 0.00023 -0.00049 -0.00026 1.92651 A28 1.88494 0.00001 0.00012 -0.00014 -0.00002 1.88492 A29 1.88983 0.00004 0.00007 0.00000 0.00006 1.88989 A30 1.88272 0.00001 0.00003 0.00007 0.00009 1.88282 A31 1.90830 -0.00001 -0.00015 0.00015 0.00001 1.90831 A32 1.93920 0.00002 0.00000 0.00002 0.00002 1.93922 A33 1.91727 -0.00008 -0.00002 -0.00022 -0.00025 1.91703 A34 1.89283 -0.00001 0.00010 -0.00016 -0.00006 1.89277 A35 1.89356 0.00004 -0.00010 0.00030 0.00019 1.89376 A36 1.91193 0.00004 0.00017 -0.00007 0.00009 1.91203 A37 1.98006 -0.00023 0.00089 -0.00197 -0.00108 1.97897 A38 1.93578 0.00103 0.00169 -0.00072 0.00097 1.93674 A39 1.79459 0.00027 0.00118 -0.00122 -0.00004 1.79455 D1 1.15176 0.00011 -0.00173 0.00358 0.00186 1.15362 D2 -2.93259 0.00001 -0.00228 0.00317 0.00089 -2.93169 D3 -0.85699 -0.00017 -0.00251 0.00274 0.00023 -0.85676 D4 -0.94786 0.00015 -0.00173 0.00386 0.00214 -0.94572 D5 1.25098 0.00004 -0.00227 0.00345 0.00117 1.25215 D6 -2.95661 -0.00014 -0.00251 0.00302 0.00051 -2.95610 D7 -3.02830 0.00013 -0.00160 0.00350 0.00191 -3.02639 D8 -0.82946 0.00002 -0.00214 0.00309 0.00094 -0.82851 D9 1.24614 -0.00016 -0.00238 0.00265 0.00028 1.24642 D10 1.20720 -0.00004 0.00690 -0.01310 -0.00621 1.20099 D11 -0.88798 0.00011 0.00888 -0.01293 -0.00405 -0.89203 D12 3.11152 -0.00005 0.00577 -0.01307 -0.00731 3.10421 D13 -0.99654 0.00001 0.00761 -0.01254 -0.00493 -1.00147 D14 -3.09172 0.00016 0.00960 -0.01237 -0.00277 -3.09449 D15 0.90778 -0.00001 0.00649 -0.01251 -0.00602 0.90175 D16 -3.02079 -0.00012 0.00640 -0.01230 -0.00589 -3.02669 D17 1.16721 0.00003 0.00839 -0.01213 -0.00374 1.16347 D18 -1.11647 -0.00013 0.00528 -0.01227 -0.00699 -1.12347 D19 -1.02731 0.00003 0.00013 -0.00080 -0.00067 -1.02798 D20 -3.11596 0.00004 0.00009 -0.00071 -0.00062 -3.11658 D21 1.04882 0.00002 -0.00010 -0.00048 -0.00058 1.04824 D22 1.18566 -0.00028 -0.00081 -0.00142 -0.00223 1.18343 D23 -0.90299 -0.00028 -0.00085 -0.00133 -0.00217 -0.90516 D24 -3.02140 -0.00029 -0.00104 -0.00110 -0.00214 -3.02354 D25 -3.11205 0.00023 0.00106 -0.00098 0.00008 -3.11198 D26 1.08248 0.00024 0.00102 -0.00089 0.00013 1.08262 D27 -1.03592 0.00022 0.00083 -0.00066 0.00017 -1.03576 D28 -0.99744 -0.00004 0.00119 0.00234 0.00353 -0.99391 D29 -3.09910 0.00018 0.00160 0.00216 0.00377 -3.09533 D30 1.11975 -0.00004 0.00064 0.00206 0.00270 1.12244 D31 1.02537 -0.00039 -0.00344 0.00282 -0.00062 1.02475 D32 -1.00193 -0.00039 -0.00340 0.00255 -0.00084 -1.00277 D33 3.12936 -0.00037 -0.00391 0.00373 -0.00018 3.12918 D34 -1.03925 0.00005 -0.00147 0.00384 0.00238 -1.03687 D35 -3.06655 0.00004 -0.00142 0.00358 0.00216 -3.06439 D36 1.06474 0.00006 -0.00193 0.00476 0.00282 1.06756 D37 -2.99026 0.00035 0.00017 0.00362 0.00379 -2.98647 D38 1.26563 0.00034 0.00022 0.00335 0.00357 1.26920 D39 -0.88627 0.00036 -0.00030 0.00453 0.00424 -0.88203 D40 1.48445 0.00040 0.00766 0.00546 0.01312 1.49757 D41 -2.85016 0.00036 0.00645 0.00501 0.01146 -2.83870 D42 -0.82376 0.00038 0.00477 0.00573 0.01050 -0.81326 D43 1.11134 -0.00001 0.00006 -0.00020 -0.00014 1.11120 D44 -0.98729 -0.00001 0.00020 -0.00040 -0.00020 -0.98749 D45 -3.07455 -0.00002 0.00012 -0.00040 -0.00028 -3.07483 D46 -3.08401 -0.00002 -0.00048 0.00069 0.00022 -3.08379 D47 1.10055 -0.00001 -0.00033 0.00050 0.00016 1.10071 D48 -0.98671 -0.00003 -0.00042 0.00050 0.00008 -0.98664 D49 -1.03522 0.00004 -0.00042 0.00106 0.00065 -1.03457 D50 -3.13385 0.00004 -0.00027 0.00087 0.00059 -3.13325 D51 1.06208 0.00002 -0.00036 0.00087 0.00051 1.06259 D52 -1.36370 0.00009 0.00708 -0.00479 0.00228 -1.36142 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.042025 0.001800 NO RMS Displacement 0.006840 0.001200 NO Predicted change in Energy=-1.502317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.966543 -2.098564 -1.002924 2 6 0 1.362751 -1.773796 -0.043239 3 1 0 1.021637 -2.465486 0.727357 4 1 0 2.448779 -1.813159 -0.086268 5 6 0 0.904915 -0.366458 0.299743 6 6 0 -0.619454 -0.278869 0.536141 7 1 0 -0.798999 -0.824995 1.468056 8 6 0 -1.495339 -0.880920 -0.555517 9 1 0 -1.225477 -1.932721 -0.655411 10 1 0 -1.275084 -0.403630 -1.509726 11 6 0 -2.980635 -0.769304 -0.238522 12 1 0 -3.294144 0.271142 -0.189852 13 1 0 -3.213181 -1.236860 0.720147 14 1 0 -3.570991 -1.268599 -1.006090 15 6 0 1.676864 0.203299 1.477664 16 1 0 1.539396 -0.441951 2.345413 17 1 0 1.324762 1.200759 1.731195 18 1 0 2.738164 0.241187 1.240111 19 8 0 1.147168 0.509871 -0.868038 20 8 0 2.386665 0.521541 -1.255461 21 8 0 -1.011391 1.040390 0.903345 22 8 0 -1.239709 1.842879 -0.248865 23 1 0 -0.345496 2.072473 -0.530588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087865 0.000000 3 H 1.769616 1.090235 0.000000 4 H 1.765995 1.087593 1.767555 0.000000 5 C 2.168163 1.519161 2.145320 2.150689 0.000000 6 C 2.862761 2.549436 2.740628 3.486473 1.545075 7 H 3.293154 2.803105 2.560188 3.733691 2.116255 8 C 2.782749 3.037817 3.239102 4.079868 2.599492 9 H 2.225583 2.664383 2.691730 3.719997 2.811418 10 H 2.855616 3.314530 3.811918 4.228494 2.833365 11 C 4.234555 4.462302 4.452880 5.530945 3.943287 12 H 4.942676 5.088215 5.191953 6.110336 4.275317 13 H 4.602348 4.670140 4.409451 5.748062 4.230019 14 H 4.612815 5.052139 5.052683 6.113939 4.748978 15 C 3.457809 2.514103 2.848631 2.666053 1.519219 16 H 3.779404 2.740561 2.642135 2.936028 2.143136 17 H 4.299914 3.463818 3.813257 3.694630 2.163676 18 H 3.693817 2.756611 3.245838 2.462390 2.148099 19 O 2.618158 2.437602 3.378431 2.775216 1.479983 20 O 2.990898 2.790422 3.836301 2.611838 2.324389 21 O 4.171225 3.801607 4.056519 4.592914 2.452710 22 O 4.579424 4.460427 4.962732 5.195960 3.127547 23 H 4.397965 4.236673 4.903525 4.806613 2.863802 6 7 8 9 10 6 C 0.000000 7 H 1.094968 0.000000 8 C 1.523600 2.140763 0.000000 9 H 2.126567 2.432705 1.090453 0.000000 10 H 2.151973 3.044896 1.089419 1.752265 0.000000 11 C 2.532945 2.770388 1.522843 2.146606 2.158374 12 H 2.825517 3.189972 2.167177 3.058290 2.504792 13 H 2.771106 2.560718 2.169100 2.515423 3.069662 14 H 3.474135 3.741941 2.159084 2.462817 2.504597 15 C 2.528246 2.680928 3.920743 4.187621 4.243449 16 H 2.821471 2.526771 4.221102 4.344176 4.773350 17 H 2.719821 2.946740 4.185141 4.692366 4.453856 18 H 3.469817 3.701381 4.733492 4.901972 4.907500 19 O 2.390561 3.320658 3.002468 3.411878 2.667125 20 O 3.589881 4.402177 4.186499 4.408064 3.785367 21 O 1.424394 1.960528 2.460470 3.363769 2.824471 22 O 2.345797 3.203060 2.752901 3.797451 2.576397 23 H 2.596492 3.549023 3.169430 4.102624 2.820271 11 12 13 14 15 11 C 0.000000 12 H 1.087742 0.000000 13 H 1.091666 1.763157 0.000000 14 H 1.089484 1.764566 1.763216 0.000000 15 C 5.058019 5.243675 5.153682 5.989616 0.000000 16 H 5.216759 5.504469 5.085309 6.167007 1.090062 17 H 5.128097 5.088113 5.249489 6.128528 1.087741 18 H 5.992672 6.199551 6.154145 6.865152 1.088220 19 O 4.367075 4.499131 4.958432 5.044110 2.424228 20 O 5.613230 5.785310 6.193003 6.225789 2.841666 21 O 2.908053 2.645332 3.172902 3.940675 2.873549 22 O 3.139176 2.587381 3.783962 3.961004 3.765040 23 H 3.886509 3.472091 4.554080 4.668263 3.408347 16 17 18 19 20 16 H 0.000000 17 H 1.766870 0.000000 18 H 1.767884 1.777540 0.000000 19 O 3.374326 2.695343 2.654760 0.000000 20 O 3.822628 3.241773 2.535751 1.298686 0.000000 21 O 3.283811 2.483680 3.848546 2.842292 4.059117 22 O 4.435556 3.302948 4.539377 2.803117 3.988703 23 H 4.259875 2.943690 3.999743 2.187154 3.224210 21 22 23 21 O 0.000000 22 O 1.422569 0.000000 23 H 1.888061 0.965245 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.987575 2.127629 -0.910303 2 6 0 -1.377065 1.758925 0.036168 3 1 0 -1.036005 2.418310 0.834604 4 1 0 -2.463504 1.793706 0.000119 5 6 0 -0.909487 0.340685 0.315120 6 6 0 0.616533 0.251873 0.540137 7 1 0 0.797675 0.757835 1.494153 8 6 0 1.483438 0.906192 -0.528366 9 1 0 1.207085 1.959737 -0.580907 10 1 0 1.261083 0.469732 -1.501451 11 6 0 2.970932 0.789626 -0.223694 12 1 0 3.290607 -0.250080 -0.222042 13 1 0 3.205656 1.216240 0.753362 14 1 0 3.554541 1.325447 -0.971538 15 6 0 -1.672207 -0.284523 1.470715 16 1 0 -1.534030 0.323020 2.365161 17 1 0 -1.313147 -1.290003 1.678723 18 1 0 -2.734462 -0.318278 1.236837 19 8 0 -1.152647 -0.485231 -0.888661 20 8 0 -2.394001 -0.487302 -1.270263 21 8 0 1.017836 -1.079821 0.847454 22 8 0 1.244891 -1.829864 -0.339806 23 1 0 0.350587 -2.052221 -0.626992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8797389 0.9724382 0.8710153 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.8215462605 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.8052490563 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.34D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003663 -0.000126 -0.002309 Ang= -0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -537.180823629 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0058 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029097 0.000034055 0.000058845 2 6 -0.000116659 -0.000035788 0.000066630 3 1 0.000004346 0.000080809 -0.000059633 4 1 -0.000126042 0.000014001 -0.000005764 5 6 0.000013086 0.000164569 -0.000151681 6 6 0.000039859 -0.000168888 0.000168446 7 1 0.000017852 -0.000013366 -0.000063837 8 6 0.000016222 -0.000011789 -0.000070097 9 1 0.000009055 0.000084316 0.000038336 10 1 -0.000024612 -0.000069707 0.000132229 11 6 -0.000053485 -0.000067223 0.000032700 12 1 0.000061232 -0.000133006 -0.000022502 13 1 0.000027392 0.000032135 -0.000091698 14 1 0.000042006 0.000025499 0.000061174 15 6 0.000029689 -0.000019330 0.000036717 16 1 -0.000010746 0.000067708 -0.000053361 17 1 0.000041292 -0.000119057 -0.000011989 18 1 -0.000104513 -0.000037823 -0.000009211 19 8 -0.000146399 -0.000030848 0.000208001 20 8 0.000116119 0.000076088 -0.000110235 21 8 -0.000079191 -0.000134795 -0.000005737 22 8 0.000490763 0.000225313 -0.000152575 23 1 -0.000276362 0.000037127 0.000005241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490763 RMS 0.000107733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283793 RMS 0.000098591 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.79D-06 DEPred=-1.50D-05 R= 5.85D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 7.9523D-01 8.7340D-02 Trust test= 5.85D-01 RLast= 2.91D-02 DXMaxT set to 4.73D-01 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00274 0.00326 0.00354 0.00368 0.00379 Eigenvalues --- 0.00405 0.00909 0.02057 0.03547 0.03826 Eigenvalues --- 0.04227 0.04722 0.04846 0.05481 0.05562 Eigenvalues --- 0.05565 0.05591 0.05743 0.05803 0.06554 Eigenvalues --- 0.07624 0.07947 0.08304 0.12167 0.14975 Eigenvalues --- 0.15891 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16076 0.16181 0.16236 Eigenvalues --- 0.16972 0.19681 0.22247 0.22715 0.25334 Eigenvalues --- 0.26406 0.28570 0.29284 0.29542 0.29772 Eigenvalues --- 0.31238 0.32887 0.33759 0.33970 0.34109 Eigenvalues --- 0.34122 0.34124 0.34278 0.34357 0.34415 Eigenvalues --- 0.34462 0.34478 0.34516 0.36740 0.38650 Eigenvalues --- 0.43553 0.51025 0.57430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.44350220D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.49793 0.24768 0.23160 0.02280 Iteration 1 RMS(Cart)= 0.00586344 RMS(Int)= 0.00000838 Iteration 2 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05577 -0.00007 -0.00035 0.00032 -0.00002 2.05575 R2 2.06025 -0.00009 -0.00027 0.00018 -0.00009 2.06016 R3 2.05525 -0.00013 -0.00032 0.00020 -0.00012 2.05514 R4 2.87080 -0.00016 -0.00046 0.00022 -0.00024 2.87056 R5 2.91977 -0.00027 -0.00032 -0.00003 -0.00034 2.91942 R6 2.87091 -0.00009 -0.00034 0.00021 -0.00013 2.87078 R7 2.79676 -0.00006 0.00059 -0.00097 -0.00038 2.79638 R8 2.06919 -0.00005 -0.00011 0.00002 -0.00009 2.06910 R9 2.87919 -0.00005 -0.00041 0.00037 -0.00005 2.87914 R10 2.69171 0.00004 0.00002 0.00003 0.00005 2.69177 R11 2.06066 -0.00008 -0.00038 0.00037 -0.00002 2.06064 R12 2.05870 -0.00015 -0.00030 0.00012 -0.00018 2.05852 R13 2.87776 -0.00009 -0.00017 -0.00001 -0.00019 2.87757 R14 2.05554 -0.00014 -0.00036 0.00023 -0.00013 2.05541 R15 2.06295 -0.00010 -0.00035 0.00027 -0.00008 2.06287 R16 2.05883 -0.00008 -0.00032 0.00027 -0.00005 2.05877 R17 2.05992 -0.00008 -0.00031 0.00025 -0.00006 2.05986 R18 2.05553 -0.00013 -0.00034 0.00022 -0.00012 2.05542 R19 2.05644 -0.00010 -0.00033 0.00026 -0.00008 2.05636 R20 2.45416 0.00015 -0.00069 0.00098 0.00029 2.45445 R21 2.68827 0.00024 -0.00014 0.00043 0.00029 2.68855 R22 1.82405 -0.00025 -0.00068 0.00056 -0.00012 1.82393 A1 1.89671 0.00002 0.00003 0.00001 0.00004 1.89675 A2 1.89439 0.00000 0.00004 -0.00002 0.00002 1.89441 A3 1.94547 -0.00001 0.00021 -0.00036 -0.00015 1.94532 A4 1.89382 0.00003 -0.00004 0.00020 0.00016 1.89398 A5 1.91120 -0.00004 -0.00005 -0.00011 -0.00016 1.91105 A6 1.92133 0.00000 -0.00019 0.00028 0.00010 1.92143 A7 1.96535 -0.00018 0.00017 -0.00129 -0.00112 1.96423 A8 1.94910 0.00000 0.00013 -0.00023 -0.00011 1.94899 A9 1.89765 0.00012 -0.00029 0.00076 0.00047 1.89811 A10 1.94059 0.00014 -0.00004 0.00038 0.00034 1.94093 A11 1.82208 -0.00004 -0.00024 0.00056 0.00032 1.82240 A12 1.88236 -0.00004 0.00025 -0.00007 0.00018 1.88255 A13 1.83767 0.00013 0.00032 -0.00052 -0.00021 1.83747 A14 2.02100 -0.00020 0.00048 -0.00135 -0.00087 2.02013 A15 1.94273 -0.00014 -0.00058 0.00097 0.00039 1.94313 A16 1.89490 -0.00008 -0.00043 -0.00002 -0.00046 1.89444 A17 1.76952 0.00002 0.00001 0.00045 0.00046 1.76998 A18 1.97416 0.00028 0.00015 0.00058 0.00074 1.97490 A19 1.88022 -0.00008 -0.00037 -0.00001 -0.00037 1.87985 A20 1.91583 -0.00003 0.00021 -0.00014 0.00007 1.91590 A21 1.96340 0.00013 0.00037 -0.00022 0.00015 1.96355 A22 1.86744 0.00002 -0.00002 0.00004 0.00001 1.86745 A23 1.90831 -0.00005 -0.00038 0.00018 -0.00019 1.90812 A24 1.92560 0.00000 0.00014 0.00016 0.00031 1.92590 A25 1.93964 -0.00003 -0.00012 0.00004 -0.00009 1.93955 A26 1.93818 0.00000 -0.00020 0.00026 0.00006 1.93824 A27 1.92651 0.00001 0.00025 -0.00031 -0.00007 1.92645 A28 1.88492 0.00002 0.00009 -0.00003 0.00005 1.88497 A29 1.88989 0.00001 0.00002 0.00002 0.00004 1.88993 A30 1.88282 0.00000 -0.00002 0.00003 0.00001 1.88283 A31 1.90831 0.00001 -0.00010 0.00014 0.00004 1.90835 A32 1.93922 0.00003 -0.00003 0.00015 0.00012 1.93933 A33 1.91703 -0.00006 0.00011 -0.00037 -0.00026 1.91676 A34 1.89277 -0.00002 0.00011 -0.00022 -0.00012 1.89266 A35 1.89376 0.00002 -0.00014 0.00026 0.00011 1.89387 A36 1.91203 0.00002 0.00006 0.00006 0.00011 1.91214 A37 1.97897 0.00025 0.00101 -0.00095 0.00007 1.97904 A38 1.93674 0.00023 0.00051 0.00000 0.00052 1.93726 A39 1.79455 0.00022 0.00066 -0.00010 0.00056 1.79511 D1 1.15362 -0.00004 -0.00181 0.00268 0.00086 1.15448 D2 -2.93169 0.00001 -0.00163 0.00198 0.00036 -2.93134 D3 -0.85676 0.00004 -0.00143 0.00225 0.00082 -0.85594 D4 -0.94572 -0.00003 -0.00195 0.00296 0.00102 -0.94470 D5 1.25215 0.00001 -0.00176 0.00227 0.00051 1.25266 D6 -2.95610 0.00004 -0.00156 0.00253 0.00097 -2.95513 D7 -3.02639 -0.00004 -0.00176 0.00261 0.00086 -3.02553 D8 -0.82851 0.00000 -0.00157 0.00192 0.00035 -0.82817 D9 1.24642 0.00004 -0.00137 0.00218 0.00081 1.24723 D10 1.20099 -0.00003 0.00649 0.00008 0.00657 1.20756 D11 -0.89203 0.00010 0.00653 0.00128 0.00780 -0.88423 D12 3.10421 0.00001 0.00642 0.00074 0.00716 3.11138 D13 -1.00147 0.00000 0.00622 0.00109 0.00731 -0.99416 D14 -3.09449 0.00013 0.00625 0.00229 0.00855 -3.08594 D15 0.90175 0.00004 0.00615 0.00176 0.00790 0.90966 D16 -3.02669 0.00000 0.00608 0.00067 0.00675 -3.01994 D17 1.16347 0.00012 0.00611 0.00188 0.00799 1.17146 D18 -1.12347 0.00003 0.00600 0.00134 0.00735 -1.11612 D19 -1.02798 0.00008 0.00041 -0.00119 -0.00078 -1.02876 D20 -3.11658 0.00008 0.00036 -0.00110 -0.00074 -3.11731 D21 1.04824 0.00007 0.00024 -0.00102 -0.00078 1.04746 D22 1.18343 -0.00005 0.00071 -0.00278 -0.00208 1.18135 D23 -0.90516 -0.00005 0.00066 -0.00269 -0.00203 -0.90719 D24 -3.02354 -0.00006 0.00054 -0.00261 -0.00207 -3.02561 D25 -3.11198 -0.00005 0.00054 -0.00195 -0.00141 -3.11338 D26 1.08262 -0.00005 0.00049 -0.00185 -0.00136 1.08125 D27 -1.03576 -0.00005 0.00037 -0.00178 -0.00140 -1.03716 D28 -0.99391 -0.00008 -0.00129 0.00103 -0.00026 -0.99417 D29 -3.09533 0.00009 -0.00121 0.00184 0.00063 -3.09470 D30 1.12244 -0.00003 -0.00116 0.00115 -0.00001 1.12243 D31 1.02475 0.00001 -0.00143 -0.00264 -0.00407 1.02068 D32 -1.00277 0.00004 -0.00131 -0.00261 -0.00392 -1.00668 D33 3.12918 -0.00003 -0.00191 -0.00255 -0.00447 3.12471 D34 -1.03687 0.00002 -0.00183 -0.00109 -0.00292 -1.03979 D35 -3.06439 0.00005 -0.00171 -0.00106 -0.00277 -3.06716 D36 1.06756 -0.00001 -0.00231 -0.00101 -0.00332 1.06424 D37 -2.98647 -0.00011 -0.00166 -0.00194 -0.00360 -2.99007 D38 1.26920 -0.00008 -0.00154 -0.00190 -0.00345 1.26576 D39 -0.88203 -0.00014 -0.00215 -0.00185 -0.00400 -0.88603 D40 1.49757 -0.00026 -0.00253 -0.00167 -0.00420 1.49337 D41 -2.83870 -0.00016 -0.00238 -0.00167 -0.00406 -2.84276 D42 -0.81326 -0.00012 -0.00282 -0.00119 -0.00401 -0.81727 D43 1.11120 0.00004 0.00009 0.00080 0.00089 1.11209 D44 -0.98749 0.00003 0.00020 0.00064 0.00084 -0.98664 D45 -3.07483 0.00004 0.00020 0.00064 0.00084 -3.07399 D46 -3.08379 -0.00001 -0.00038 0.00077 0.00039 -3.08340 D47 1.10071 -0.00001 -0.00028 0.00062 0.00034 1.10105 D48 -0.98664 -0.00001 -0.00028 0.00061 0.00033 -0.98630 D49 -1.03457 -0.00001 -0.00055 0.00103 0.00047 -1.03410 D50 -3.13325 -0.00002 -0.00045 0.00087 0.00042 -3.13283 D51 1.06259 -0.00001 -0.00045 0.00086 0.00041 1.06300 D52 -1.36142 -0.00007 0.00131 -0.00485 -0.00354 -1.36496 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.018242 0.001800 NO RMS Displacement 0.005863 0.001200 NO Predicted change in Energy=-4.268855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.962434 -2.092172 -1.007730 2 6 0 1.358512 -1.771515 -0.046623 3 1 0 1.014321 -2.464354 0.721502 4 1 0 2.444407 -1.813966 -0.088528 5 6 0 0.904347 -0.364003 0.299940 6 6 0 -0.619840 -0.274674 0.535666 7 1 0 -0.799673 -0.817321 1.469500 8 6 0 -1.494713 -0.882006 -0.553840 9 1 0 -1.221568 -1.933205 -0.651001 10 1 0 -1.276489 -0.406657 -1.509375 11 6 0 -2.980041 -0.774549 -0.236027 12 1 0 -3.297008 0.264916 -0.190395 13 1 0 -3.210269 -1.239905 0.724225 14 1 0 -3.569194 -1.278253 -1.001596 15 6 0 1.676934 0.200093 1.480077 16 1 0 1.536312 -0.446810 2.346051 17 1 0 1.328079 1.198056 1.735840 18 1 0 2.738524 0.234797 1.243524 19 8 0 1.149148 0.515240 -0.864862 20 8 0 2.388978 0.525295 -1.251774 21 8 0 -1.011727 1.046177 0.897268 22 8 0 -1.234487 1.846111 -0.257990 23 1 0 -0.339244 2.076936 -0.535184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087854 0.000000 3 H 1.769592 1.090188 0.000000 4 H 1.765948 1.087531 1.767569 0.000000 5 C 2.167935 1.519033 2.145060 2.150601 0.000000 6 C 2.861637 2.548230 2.738561 3.485491 1.544893 7 H 3.296504 2.804796 2.561794 3.734274 2.115905 8 C 2.776345 3.031401 3.228865 4.074522 2.598606 9 H 2.218646 2.654850 2.676767 3.710790 2.808238 10 H 2.846996 3.308431 3.802465 4.224262 2.833988 11 C 4.227856 4.455655 4.441534 5.525104 3.942623 12 H 4.936268 5.083462 5.183437 6.107042 4.276371 13 H 4.597552 4.663752 4.398459 5.741557 4.228155 14 H 4.604146 5.043567 5.038305 6.106069 4.747886 15 C 3.457481 2.513851 2.848468 2.665703 1.519151 16 H 3.779470 2.740683 2.642369 2.936141 2.143083 17 H 4.299590 3.463590 3.813211 3.694156 2.163651 18 H 3.692888 2.755757 3.245119 2.461360 2.147817 19 O 2.617990 2.437744 3.378270 2.775894 1.479783 20 O 2.990939 2.790983 3.836861 2.613113 2.324392 21 O 4.168401 3.801099 4.057043 4.593155 2.452906 22 O 4.571504 4.455956 4.959501 5.192219 3.125780 23 H 4.393078 4.234578 4.902521 4.804928 2.863937 6 7 8 9 10 6 C 0.000000 7 H 1.094921 0.000000 8 C 1.523574 2.140367 0.000000 9 H 2.126260 2.433047 1.090444 0.000000 10 H 2.151930 3.044618 1.089323 1.752191 0.000000 11 C 2.532969 2.768512 1.522745 2.146372 2.158437 12 H 2.825871 3.187973 2.166977 3.057997 2.504638 13 H 2.770839 2.558317 2.169027 2.515323 3.069655 14 H 3.474052 3.740190 2.158928 2.462363 2.504798 15 C 2.528337 2.677466 3.920089 4.182555 4.245901 16 H 2.820659 2.522389 4.217330 4.335619 4.772606 17 H 2.720981 2.942790 4.187773 4.690683 4.459854 18 H 3.469760 3.698224 4.732659 4.896099 4.910218 19 O 2.390556 3.320071 3.006498 3.414808 2.673762 20 O 3.589969 4.401755 4.189351 4.409217 3.790850 21 O 1.424422 1.960878 2.461073 3.364207 2.823607 22 O 2.346361 3.204241 2.756423 3.799718 2.577343 23 H 2.599139 3.550702 3.176601 4.107693 2.827669 11 12 13 14 15 11 C 0.000000 12 H 1.087675 0.000000 13 H 1.091625 1.763105 0.000000 14 H 1.089456 1.764511 1.763167 0.000000 15 C 5.057900 5.247359 5.150695 5.988828 0.000000 16 H 5.212675 5.504643 5.078322 6.161512 1.090032 17 H 5.132185 5.096328 5.250107 6.132613 1.087679 18 H 5.992482 6.203602 6.150818 6.864196 1.088180 19 O 4.371406 4.503983 4.960872 5.049560 2.424173 20 O 5.616734 5.790057 6.194520 6.230184 2.841791 21 O 2.910955 2.648752 3.176429 3.943259 2.878267 22 O 3.148858 2.599758 3.793674 3.970574 3.769167 23 H 3.897983 3.485780 4.564026 4.680535 3.413033 16 17 18 19 20 16 H 0.000000 17 H 1.766722 0.000000 18 H 1.767900 1.777527 0.000000 19 O 3.374225 2.694792 2.655194 0.000000 20 O 3.823137 3.240981 2.536352 1.298839 0.000000 21 O 3.289451 2.490173 3.852612 2.838376 4.056414 22 O 4.440253 3.310902 4.542653 2.796646 3.982670 23 H 4.264801 2.951262 4.003741 2.182406 3.219362 21 22 23 21 O 0.000000 22 O 1.422721 0.000000 23 H 1.888549 0.965182 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.977282 2.120308 -0.926958 2 6 0 -1.367952 1.761866 0.022949 3 1 0 -1.022532 2.426070 0.815431 4 1 0 -2.454157 1.802170 -0.012518 5 6 0 -0.907647 0.343719 0.313536 6 6 0 0.617876 0.250676 0.538958 7 1 0 0.800179 0.757915 1.492020 8 6 0 1.485819 0.902119 -0.530422 9 1 0 1.208821 1.955320 -0.586189 10 1 0 1.264809 0.462826 -1.502431 11 6 0 2.972915 0.787698 -0.223494 12 1 0 3.293462 -0.251660 -0.218964 13 1 0 3.205984 1.216867 0.752795 14 1 0 3.556949 1.322253 -0.971872 15 6 0 -1.673035 -0.267628 1.474680 16 1 0 -1.530589 0.346245 2.364083 17 1 0 -1.319781 -1.273423 1.690629 18 1 0 -2.735569 -0.296913 1.241657 19 8 0 -1.154870 -0.491279 -0.882883 20 8 0 -2.396404 -0.490808 -1.264427 21 8 0 1.015691 -1.081660 0.848156 22 8 0 1.235806 -1.836173 -0.337760 23 1 0 0.340070 -2.059315 -0.619613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8780052 0.9733666 0.8706905 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.8143813347 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.7980827898 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.34D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002497 -0.000135 0.001229 Ang= 0.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.180827449 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0058 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000048294 0.000026468 0.000068056 2 6 0.000053850 -0.000032919 -0.000012304 3 1 0.000009949 0.000048095 -0.000042275 4 1 -0.000075448 -0.000001596 0.000005666 5 6 0.000000002 0.000076162 -0.000068688 6 6 0.000030605 -0.000061732 -0.000038320 7 1 -0.000025813 0.000047757 -0.000016018 8 6 -0.000026669 -0.000019732 0.000025989 9 1 -0.000060285 0.000111560 0.000029675 10 1 -0.000011692 -0.000014607 0.000065576 11 6 -0.000022255 -0.000015646 -0.000026448 12 1 0.000024205 -0.000058443 -0.000002925 13 1 0.000026430 0.000028174 -0.000067217 14 1 0.000014416 0.000035565 0.000051255 15 6 0.000011262 -0.000014678 0.000016051 16 1 0.000004109 0.000040167 -0.000053856 17 1 0.000001848 -0.000045452 -0.000017819 18 1 -0.000072917 0.000005571 0.000017855 19 8 0.000020813 -0.000077520 0.000117271 20 8 0.000010499 0.000040290 -0.000050746 21 8 0.000041843 -0.000133135 0.000041800 22 8 0.000192221 0.000091561 -0.000095560 23 1 -0.000195269 -0.000075911 0.000052982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195269 RMS 0.000059061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213191 RMS 0.000047339 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.82D-06 DEPred=-4.27D-06 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 7.9523D-01 8.0771D-02 Trust test= 8.95D-01 RLast= 2.69D-02 DXMaxT set to 4.73D-01 ITU= 1 1 0 1 0 1 0 Eigenvalues --- 0.00272 0.00324 0.00341 0.00367 0.00377 Eigenvalues --- 0.00443 0.00931 0.02102 0.03532 0.03748 Eigenvalues --- 0.04340 0.04840 0.04971 0.05488 0.05563 Eigenvalues --- 0.05565 0.05591 0.05741 0.05806 0.06736 Eigenvalues --- 0.07619 0.07930 0.08323 0.12161 0.15679 Eigenvalues --- 0.15940 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16019 0.16169 0.16221 0.16725 Eigenvalues --- 0.16924 0.21166 0.22379 0.22701 0.26102 Eigenvalues --- 0.27343 0.28774 0.29288 0.29533 0.29774 Eigenvalues --- 0.31669 0.33345 0.33832 0.33979 0.34121 Eigenvalues --- 0.34124 0.34247 0.34297 0.34402 0.34436 Eigenvalues --- 0.34468 0.34476 0.34657 0.36310 0.37186 Eigenvalues --- 0.44578 0.52229 0.55953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.76110441D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.64425 0.14755 0.09986 0.09672 0.01162 Iteration 1 RMS(Cart)= 0.00127074 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 -0.00009 -0.00014 -0.00005 -0.00019 2.05555 R2 2.06016 -0.00006 -0.00009 -0.00007 -0.00015 2.06000 R3 2.05514 -0.00008 -0.00010 -0.00009 -0.00018 2.05495 R4 2.87056 -0.00003 -0.00012 -0.00002 -0.00014 2.87041 R5 2.91942 0.00001 -0.00002 0.00001 -0.00001 2.91941 R6 2.87078 -0.00006 -0.00011 -0.00008 -0.00019 2.87059 R7 2.79638 -0.00007 0.00038 -0.00050 -0.00012 2.79626 R8 2.06910 -0.00003 -0.00002 -0.00007 -0.00009 2.06901 R9 2.87914 -0.00005 -0.00017 0.00002 -0.00014 2.87899 R10 2.69177 -0.00012 -0.00001 -0.00014 -0.00015 2.69162 R11 2.06064 -0.00013 -0.00016 -0.00011 -0.00027 2.06037 R12 2.05852 -0.00007 -0.00007 -0.00011 -0.00018 2.05835 R13 2.87757 -0.00005 -0.00002 -0.00014 -0.00016 2.87741 R14 2.05541 -0.00006 -0.00011 -0.00005 -0.00016 2.05525 R15 2.06287 -0.00008 -0.00012 -0.00006 -0.00019 2.06269 R16 2.05877 -0.00006 -0.00012 -0.00003 -0.00015 2.05863 R17 2.05986 -0.00007 -0.00011 -0.00005 -0.00016 2.05970 R18 2.05542 -0.00005 -0.00011 -0.00002 -0.00013 2.05529 R19 2.05636 -0.00007 -0.00012 -0.00006 -0.00018 2.05618 R20 2.45445 0.00003 -0.00040 0.00043 0.00003 2.45448 R21 2.68855 0.00005 -0.00016 0.00032 0.00016 2.68872 R22 1.82393 -0.00021 -0.00025 -0.00008 -0.00033 1.82360 A1 1.89675 0.00001 0.00000 0.00004 0.00004 1.89679 A2 1.89441 -0.00001 0.00001 -0.00004 -0.00002 1.89439 A3 1.94532 0.00001 0.00014 -0.00008 0.00006 1.94538 A4 1.89398 0.00000 -0.00007 0.00010 0.00002 1.89400 A5 1.91105 -0.00002 0.00003 -0.00015 -0.00012 1.91093 A6 1.92143 0.00001 -0.00011 0.00014 0.00002 1.92145 A7 1.96423 0.00007 0.00047 -0.00025 0.00022 1.96445 A8 1.94899 -0.00001 0.00009 -0.00015 -0.00006 1.94893 A9 1.89811 -0.00001 -0.00029 0.00046 0.00016 1.89827 A10 1.94093 -0.00007 -0.00014 -0.00023 -0.00037 1.94057 A11 1.82240 0.00000 -0.00021 0.00031 0.00010 1.82250 A12 1.88255 0.00001 0.00004 -0.00007 -0.00003 1.88251 A13 1.83747 0.00000 0.00019 0.00005 0.00024 1.83770 A14 2.02013 0.00017 0.00051 0.00003 0.00054 2.02067 A15 1.94313 -0.00011 -0.00037 -0.00004 -0.00041 1.94272 A16 1.89444 -0.00004 -0.00003 0.00000 -0.00003 1.89441 A17 1.76998 0.00002 -0.00017 -0.00013 -0.00029 1.76969 A18 1.97490 -0.00004 -0.00019 0.00007 -0.00012 1.97478 A19 1.87985 0.00001 -0.00002 0.00006 0.00004 1.87989 A20 1.91590 -0.00002 0.00006 -0.00014 -0.00008 1.91582 A21 1.96355 0.00002 0.00010 -0.00002 0.00008 1.96364 A22 1.86745 0.00001 -0.00001 0.00015 0.00014 1.86759 A23 1.90812 -0.00002 -0.00009 -0.00002 -0.00011 1.90800 A24 1.92590 -0.00001 -0.00005 -0.00001 -0.00006 1.92584 A25 1.93955 -0.00001 -0.00002 -0.00007 -0.00010 1.93945 A26 1.93824 -0.00002 -0.00011 0.00001 -0.00009 1.93815 A27 1.92645 0.00004 0.00013 0.00006 0.00018 1.92663 A28 1.88497 0.00001 0.00002 0.00000 0.00002 1.88499 A29 1.88993 -0.00001 0.00000 -0.00001 -0.00001 1.88992 A30 1.88283 -0.00001 -0.00001 0.00001 0.00000 1.88283 A31 1.90835 0.00000 -0.00006 0.00005 -0.00001 1.90834 A32 1.93933 -0.00002 -0.00006 -0.00006 -0.00012 1.93922 A33 1.91676 0.00001 0.00014 -0.00009 0.00005 1.91681 A34 1.89266 0.00001 0.00009 -0.00010 -0.00001 1.89265 A35 1.89387 0.00000 -0.00010 0.00015 0.00005 1.89392 A36 1.91214 0.00000 -0.00001 0.00005 0.00004 1.91218 A37 1.97904 0.00015 0.00040 0.00010 0.00050 1.97954 A38 1.93726 -0.00005 0.00006 0.00006 0.00012 1.93738 A39 1.79511 -0.00001 0.00009 0.00004 0.00013 1.79524 D1 1.15448 0.00003 -0.00106 0.00227 0.00121 1.15569 D2 -2.93134 -0.00001 -0.00081 0.00164 0.00083 -2.93050 D3 -0.85594 0.00000 -0.00089 0.00175 0.00086 -0.85508 D4 -0.94470 0.00003 -0.00117 0.00237 0.00120 -0.94351 D5 1.25266 -0.00001 -0.00092 0.00174 0.00082 1.25349 D6 -2.95513 0.00000 -0.00100 0.00185 0.00085 -2.95428 D7 -3.02553 0.00003 -0.00103 0.00226 0.00123 -3.02431 D8 -0.82817 -0.00001 -0.00078 0.00164 0.00086 -0.82731 D9 1.24723 0.00000 -0.00087 0.00175 0.00088 1.24811 D10 1.20756 0.00001 0.00034 -0.00051 -0.00017 1.20739 D11 -0.88423 -0.00004 -0.00006 -0.00056 -0.00062 -0.88484 D12 3.11138 -0.00002 0.00009 -0.00065 -0.00056 3.11082 D13 -0.99416 0.00002 -0.00003 0.00007 0.00004 -0.99412 D14 -3.08594 -0.00003 -0.00044 0.00003 -0.00041 -3.08636 D15 0.90966 -0.00001 -0.00028 -0.00007 -0.00035 0.90931 D16 -3.01994 0.00004 0.00010 0.00009 0.00020 -3.01974 D17 1.17146 -0.00001 -0.00030 0.00005 -0.00025 1.17121 D18 -1.11612 0.00000 -0.00015 -0.00004 -0.00019 -1.11631 D19 -1.02876 -0.00002 0.00045 -0.00032 0.00013 -1.02864 D20 -3.11731 -0.00001 0.00041 -0.00020 0.00022 -3.11710 D21 1.04746 -0.00001 0.00038 -0.00016 0.00022 1.04767 D22 1.18135 0.00002 0.00103 -0.00095 0.00008 1.18143 D23 -0.90719 0.00002 0.00099 -0.00082 0.00017 -0.90702 D24 -3.02561 0.00003 0.00096 -0.00079 0.00017 -3.02544 D25 -3.11338 -0.00001 0.00073 -0.00075 -0.00001 -3.11340 D26 1.08125 -0.00001 0.00070 -0.00062 0.00008 1.08133 D27 -1.03716 0.00000 0.00066 -0.00058 0.00008 -1.03708 D28 -0.99417 0.00002 -0.00046 0.00050 0.00003 -0.99414 D29 -3.09470 -0.00005 -0.00075 0.00039 -0.00035 -3.09505 D30 1.12243 0.00002 -0.00050 0.00053 0.00003 1.12246 D31 1.02068 0.00005 0.00085 0.00100 0.00185 1.02253 D32 -1.00668 0.00004 0.00084 0.00087 0.00171 -1.00497 D33 3.12471 0.00005 0.00079 0.00100 0.00179 3.12650 D34 -1.03979 -0.00002 0.00030 0.00092 0.00122 -1.03857 D35 -3.06716 -0.00003 0.00029 0.00079 0.00108 -3.06607 D36 1.06424 -0.00002 0.00024 0.00092 0.00116 1.06540 D37 -2.99007 0.00001 0.00062 0.00104 0.00166 -2.98841 D38 1.26576 0.00000 0.00061 0.00091 0.00152 1.26728 D39 -0.88603 0.00000 0.00055 0.00104 0.00160 -0.88443 D40 1.49337 0.00004 0.00048 -0.00077 -0.00028 1.49309 D41 -2.84276 0.00000 0.00048 -0.00079 -0.00031 -2.84306 D42 -0.81727 -0.00005 0.00027 -0.00084 -0.00057 -0.81784 D43 1.11209 -0.00001 -0.00028 0.00004 -0.00024 1.11185 D44 -0.98664 0.00000 -0.00022 0.00008 -0.00014 -0.98678 D45 -3.07399 -0.00001 -0.00022 0.00002 -0.00020 -3.07419 D46 -3.08340 0.00000 -0.00030 0.00009 -0.00022 -3.08362 D47 1.10105 0.00001 -0.00024 0.00013 -0.00011 1.10094 D48 -0.98630 0.00000 -0.00024 0.00007 -0.00017 -0.98647 D49 -1.03410 0.00000 -0.00040 0.00025 -0.00015 -1.03425 D50 -3.13283 0.00001 -0.00034 0.00029 -0.00005 -3.13288 D51 1.06300 0.00000 -0.00034 0.00023 -0.00011 1.06289 D52 -1.36496 0.00005 0.00161 0.00205 0.00366 -1.36130 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.005941 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-5.790967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.964663 -2.091966 -1.008279 2 6 0 1.359584 -1.771369 -0.046793 3 1 0 1.014921 -2.464414 0.720819 4 1 0 2.445440 -1.813350 -0.087619 5 6 0 0.904474 -0.364222 0.299684 6 6 0 -0.619712 -0.275638 0.535663 7 1 0 -0.799379 -0.818338 1.469445 8 6 0 -1.495115 -0.882559 -0.553539 9 1 0 -1.223249 -1.933999 -0.650066 10 1 0 -1.276280 -0.407919 -1.509179 11 6 0 -2.980298 -0.773328 -0.236059 12 1 0 -3.295972 0.266458 -0.190837 13 1 0 -3.211097 -1.238011 0.724270 14 1 0 -3.569999 -1.276558 -1.001407 15 6 0 1.676450 0.200221 1.479923 16 1 0 1.536159 -0.446847 2.345720 17 1 0 1.326741 1.197805 1.735712 18 1 0 2.737957 0.235793 1.243559 19 8 0 1.148832 0.515339 -0.864889 20 8 0 2.388573 0.526705 -1.252108 21 8 0 -1.011535 1.044994 0.897828 22 8 0 -1.234281 1.845639 -0.257045 23 1 0 -0.339130 2.073792 -0.536131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087750 0.000000 3 H 1.769470 1.090107 0.000000 4 H 1.765770 1.087434 1.767439 0.000000 5 C 2.167830 1.518958 2.144845 2.150477 0.000000 6 C 2.862350 2.548348 2.738074 3.485426 1.544887 7 H 3.297436 2.805060 2.561580 3.734079 2.116052 8 C 2.778482 3.032504 3.229015 4.075712 2.598979 9 H 2.222662 2.657332 2.677699 3.713513 2.809525 10 H 2.847585 3.308376 3.801535 4.224603 2.833652 11 C 4.230584 4.457183 4.442653 5.526510 3.942821 12 H 4.937953 5.084062 5.183877 6.107378 4.275759 13 H 4.600862 4.665847 4.400375 5.743395 4.228676 14 H 4.607396 5.045485 5.039698 6.108082 4.748274 15 C 3.457154 2.513649 2.848534 2.665146 1.519048 16 H 3.779198 2.740375 2.642456 2.935177 2.142923 17 H 4.299207 3.463293 3.813016 3.693654 2.163427 18 H 3.692399 2.755652 3.245494 2.461014 2.147692 19 O 2.617731 2.437771 3.378066 2.776352 1.479719 20 O 2.990722 2.791549 3.837468 2.614408 2.324728 21 O 4.168827 3.800843 4.056329 4.592593 2.452500 22 O 4.572138 4.455905 4.959001 5.192038 3.125333 23 H 4.390483 4.232061 4.899867 4.802590 2.861652 6 7 8 9 10 6 C 0.000000 7 H 1.094875 0.000000 8 C 1.523497 2.140242 0.000000 9 H 2.126116 2.432425 1.090300 0.000000 10 H 2.151734 3.044352 1.089229 1.752087 0.000000 11 C 2.532906 2.768966 1.522660 2.146108 2.158248 12 H 2.825603 3.188463 2.166767 3.057627 2.504389 13 H 2.770741 2.558866 2.168810 2.514903 3.069343 14 H 3.473991 3.740509 2.158926 2.462297 2.504698 15 C 2.527930 2.677182 3.919976 4.183301 4.245372 16 H 2.820178 2.522023 4.217129 4.335976 4.771958 17 H 2.720264 2.942129 4.187059 4.690692 4.459080 18 H 3.469384 3.697968 4.732777 4.897445 4.909790 19 O 2.390594 3.320141 3.006911 3.416456 2.673703 20 O 3.590218 4.402162 4.190115 4.411664 3.790879 21 O 1.424345 1.960552 2.460849 3.363806 2.823956 22 O 2.346465 3.204167 2.756630 3.800033 2.578396 23 H 2.597555 3.549448 3.174369 4.105732 2.825591 11 12 13 14 15 11 C 0.000000 12 H 1.087589 0.000000 13 H 1.091527 1.762967 0.000000 14 H 1.089378 1.764373 1.763025 0.000000 15 C 5.057439 5.246028 5.150499 5.988581 0.000000 16 H 5.212538 5.503854 5.078531 6.161536 1.089947 17 H 5.130676 5.093965 5.248637 6.131261 1.087611 18 H 5.992165 6.202156 6.150854 6.864211 1.088086 19 O 4.371019 4.502507 4.960710 5.049446 2.424010 20 O 5.616691 5.788616 6.194885 6.230505 2.842130 21 O 2.909986 2.647633 3.174949 3.942389 2.877106 22 O 3.147699 2.597839 3.792055 3.969606 3.767866 23 H 3.895113 3.482614 4.561233 4.677589 3.411350 16 17 18 19 20 16 H 0.000000 17 H 1.766592 0.000000 18 H 1.767789 1.777417 0.000000 19 O 3.373994 2.694538 2.654998 0.000000 20 O 3.823452 3.241131 2.536741 1.298856 0.000000 21 O 3.288271 2.488562 3.851367 2.838114 4.056055 22 O 4.439056 3.309019 4.541156 2.796141 3.981810 23 H 4.263262 2.950212 4.001750 2.179654 3.216592 21 22 23 21 O 0.000000 22 O 1.422807 0.000000 23 H 1.888596 0.965007 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.979534 2.120005 -0.927776 2 6 0 -1.368925 1.761788 0.022623 3 1 0 -1.022876 2.426325 0.814439 4 1 0 -2.455088 1.801645 -0.011626 5 6 0 -0.907723 0.344030 0.313291 6 6 0 0.617826 0.251662 0.538778 7 1 0 0.800138 0.759096 1.491682 8 6 0 1.486182 0.902458 -0.530552 9 1 0 1.210523 1.955887 -0.585808 10 1 0 1.264382 0.463733 -1.502532 11 6 0 2.973175 0.786231 -0.224229 12 1 0 3.292363 -0.253458 -0.219997 13 1 0 3.206991 1.214867 0.752004 14 1 0 3.557681 1.320149 -0.972580 15 6 0 -1.672362 -0.267431 1.474734 16 1 0 -1.530075 0.346746 2.363849 17 1 0 -1.318288 -1.272833 1.690827 18 1 0 -2.734847 -0.297560 1.242033 19 8 0 -1.154736 -0.491469 -0.882742 20 8 0 -2.396235 -0.492278 -1.264455 21 8 0 1.015540 -1.080453 0.848700 22 8 0 1.235418 -1.835895 -0.336771 23 1 0 0.339700 -2.056284 -0.620241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8784438 0.9733454 0.8707825 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.8441057755 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.8278053641 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.34D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000197 -0.000027 -0.000017 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.180828016 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0058 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002766 0.000002426 0.000004477 2 6 0.000009357 -0.000005247 -0.000008833 3 1 0.000000724 0.000007517 -0.000008790 4 1 -0.000009797 -0.000006512 -0.000003054 5 6 0.000024387 0.000029349 -0.000043783 6 6 -0.000009813 0.000009635 -0.000015268 7 1 0.000004949 0.000007136 0.000002188 8 6 -0.000001108 0.000009683 0.000005001 9 1 0.000005448 0.000010895 0.000001560 10 1 -0.000001223 0.000002196 -0.000003190 11 6 -0.000012091 -0.000000840 -0.000003409 12 1 0.000002234 -0.000011533 0.000000968 13 1 0.000003526 0.000002812 -0.000009750 14 1 0.000004743 0.000004107 0.000009874 15 6 0.000012947 0.000010075 0.000019754 16 1 0.000003106 0.000006332 -0.000009318 17 1 0.000000635 -0.000007234 -0.000001403 18 1 -0.000009862 0.000003576 0.000005571 19 8 -0.000033935 -0.000025463 0.000049890 20 8 -0.000010483 -0.000008992 0.000007390 21 8 0.000012943 -0.000029325 0.000017412 22 8 0.000008704 0.000005044 -0.000031934 23 1 -0.000008156 -0.000015636 0.000014649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049890 RMS 0.000014103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073872 RMS 0.000012395 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.68D-07 DEPred=-5.79D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 6.89D-03 DXMaxT set to 4.73D-01 ITU= 0 1 1 0 1 0 1 0 Eigenvalues --- 0.00274 0.00317 0.00331 0.00375 0.00377 Eigenvalues --- 0.00449 0.00906 0.02103 0.03536 0.03773 Eigenvalues --- 0.04317 0.04839 0.04981 0.05484 0.05562 Eigenvalues --- 0.05567 0.05591 0.05737 0.05801 0.06949 Eigenvalues --- 0.07605 0.07932 0.08331 0.12178 0.15692 Eigenvalues --- 0.15879 0.15976 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16028 0.16185 0.16251 0.16704 Eigenvalues --- 0.16970 0.21340 0.22377 0.22804 0.26128 Eigenvalues --- 0.27353 0.28665 0.29291 0.29523 0.30050 Eigenvalues --- 0.30601 0.33232 0.33637 0.33974 0.34067 Eigenvalues --- 0.34123 0.34131 0.34320 0.34390 0.34417 Eigenvalues --- 0.34471 0.34480 0.34658 0.35799 0.38290 Eigenvalues --- 0.45159 0.51617 0.56934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.40158395D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97279 -0.00345 -0.00354 0.02443 0.00977 Iteration 1 RMS(Cart)= 0.00036361 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05555 -0.00001 -0.00001 -0.00002 -0.00003 2.05552 R2 2.06000 -0.00001 0.00000 -0.00004 -0.00004 2.05996 R3 2.05495 -0.00001 0.00000 -0.00003 -0.00004 2.05491 R4 2.87041 0.00001 0.00000 0.00002 0.00002 2.87044 R5 2.91941 -0.00001 -0.00001 0.00001 0.00000 2.91942 R6 2.87059 0.00002 0.00000 0.00005 0.00006 2.87064 R7 2.79626 -0.00007 0.00005 -0.00032 -0.00027 2.79599 R8 2.06901 0.00000 0.00000 -0.00002 -0.00002 2.06900 R9 2.87899 -0.00001 -0.00001 -0.00001 -0.00002 2.87898 R10 2.69162 -0.00004 0.00000 -0.00009 -0.00009 2.69153 R11 2.06037 -0.00001 -0.00001 -0.00003 -0.00004 2.06033 R12 2.05835 0.00000 0.00000 -0.00001 -0.00001 2.05834 R13 2.87741 0.00000 0.00001 -0.00002 -0.00002 2.87739 R14 2.05525 -0.00001 -0.00001 -0.00003 -0.00004 2.05521 R15 2.06269 -0.00001 -0.00001 -0.00003 -0.00004 2.06265 R16 2.05863 -0.00001 -0.00001 -0.00003 -0.00004 2.05859 R17 2.05970 -0.00001 -0.00001 -0.00004 -0.00004 2.05966 R18 2.05529 -0.00001 -0.00001 -0.00002 -0.00002 2.05526 R19 2.05618 -0.00001 -0.00001 -0.00003 -0.00004 2.05615 R20 2.45448 -0.00001 -0.00005 0.00005 0.00001 2.45449 R21 2.68872 0.00001 -0.00003 0.00008 0.00006 2.68877 R22 1.82360 -0.00001 -0.00002 -0.00002 -0.00004 1.82356 A1 1.89679 0.00000 0.00000 -0.00002 -0.00002 1.89677 A2 1.89439 0.00000 0.00000 -0.00002 -0.00002 1.89437 A3 1.94538 0.00000 0.00002 -0.00004 -0.00002 1.94536 A4 1.89400 0.00000 -0.00001 0.00002 0.00001 1.89401 A5 1.91093 0.00000 0.00001 -0.00007 -0.00006 1.91086 A6 1.92145 0.00001 -0.00001 0.00013 0.00012 1.92157 A7 1.96445 0.00000 0.00005 -0.00007 -0.00002 1.96443 A8 1.94893 0.00000 0.00002 0.00009 0.00010 1.94903 A9 1.89827 0.00000 -0.00003 0.00004 0.00002 1.89829 A10 1.94057 0.00000 0.00000 -0.00001 -0.00001 1.94056 A11 1.82250 -0.00002 -0.00005 -0.00007 -0.00012 1.82238 A12 1.88251 0.00000 0.00001 0.00001 0.00002 1.88253 A13 1.83770 0.00000 0.00004 -0.00005 0.00000 1.83770 A14 2.02067 0.00000 0.00004 -0.00002 0.00001 2.02068 A15 1.94272 -0.00001 -0.00007 0.00002 -0.00004 1.94268 A16 1.89441 0.00000 0.00001 0.00008 0.00008 1.89449 A17 1.76969 0.00000 0.00001 -0.00001 0.00000 1.76969 A18 1.97478 0.00000 -0.00003 -0.00002 -0.00004 1.97474 A19 1.87989 -0.00001 -0.00001 -0.00005 -0.00006 1.87983 A20 1.91582 0.00000 0.00001 0.00000 0.00001 1.91583 A21 1.96364 0.00001 0.00002 0.00002 0.00003 1.96367 A22 1.86759 0.00000 -0.00001 0.00001 0.00000 1.86759 A23 1.90800 0.00000 -0.00001 0.00002 0.00001 1.90801 A24 1.92584 0.00000 0.00000 0.00000 0.00000 1.92585 A25 1.93945 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.93815 0.00000 -0.00001 -0.00001 -0.00002 1.93812 A27 1.92663 0.00000 0.00001 0.00002 0.00004 1.92667 A28 1.88499 0.00000 0.00000 -0.00001 -0.00001 1.88499 A29 1.88992 0.00000 0.00000 0.00001 0.00000 1.88992 A30 1.88283 0.00000 0.00000 -0.00001 -0.00001 1.88282 A31 1.90834 0.00000 0.00000 0.00001 0.00000 1.90834 A32 1.93922 0.00000 0.00000 -0.00004 -0.00004 1.93918 A33 1.91681 0.00001 0.00001 0.00003 0.00005 1.91686 A34 1.89265 0.00000 0.00001 -0.00002 -0.00001 1.89263 A35 1.89392 0.00000 -0.00001 0.00002 0.00001 1.89393 A36 1.91218 0.00000 0.00000 0.00000 -0.00001 1.91217 A37 1.97954 -0.00002 0.00004 -0.00007 -0.00003 1.97951 A38 1.93738 -0.00006 -0.00002 -0.00005 -0.00007 1.93731 A39 1.79524 -0.00003 0.00000 -0.00007 -0.00007 1.79517 D1 1.15569 -0.00001 -0.00016 0.00038 0.00022 1.15591 D2 -2.93050 0.00000 -0.00011 0.00038 0.00027 -2.93023 D3 -0.85508 0.00001 -0.00011 0.00048 0.00037 -0.85471 D4 -0.94351 -0.00001 -0.00017 0.00048 0.00030 -0.94321 D5 1.25349 0.00000 -0.00013 0.00048 0.00035 1.25384 D6 -2.95428 0.00001 -0.00012 0.00058 0.00045 -2.95383 D7 -3.02431 -0.00001 -0.00016 0.00042 0.00026 -3.02405 D8 -0.82731 0.00000 -0.00011 0.00042 0.00031 -0.82700 D9 1.24811 0.00001 -0.00011 0.00052 0.00041 1.24852 D10 1.20739 0.00001 0.00017 0.00002 0.00019 1.20758 D11 -0.88484 0.00000 0.00011 -0.00003 0.00008 -0.88476 D12 3.11082 0.00001 0.00018 0.00000 0.00017 3.11099 D13 -0.99412 0.00000 0.00011 -0.00004 0.00008 -0.99404 D14 -3.08636 -0.00001 0.00005 -0.00008 -0.00003 -3.08639 D15 0.90931 0.00000 0.00012 -0.00006 0.00006 0.90937 D16 -3.01974 0.00000 0.00013 -0.00001 0.00013 -3.01961 D17 1.17121 -0.00001 0.00007 -0.00005 0.00002 1.17123 D18 -1.11631 0.00000 0.00014 -0.00003 0.00011 -1.11620 D19 -1.02864 0.00000 0.00005 0.00011 0.00016 -1.02848 D20 -3.11710 0.00000 0.00004 0.00016 0.00020 -3.11690 D21 1.04767 0.00000 0.00004 0.00017 0.00020 1.04788 D22 1.18143 0.00001 0.00012 0.00009 0.00021 1.18164 D23 -0.90702 0.00001 0.00011 0.00013 0.00024 -0.90678 D24 -3.02544 0.00001 0.00011 0.00014 0.00025 -3.02519 D25 -3.11340 -0.00001 0.00006 0.00000 0.00006 -3.11333 D26 1.08133 -0.00001 0.00006 0.00005 0.00010 1.08143 D27 -1.03708 -0.00001 0.00005 0.00005 0.00010 -1.03698 D28 -0.99414 0.00000 -0.00008 0.00123 0.00115 -0.99299 D29 -3.09505 0.00001 -0.00010 0.00133 0.00123 -3.09383 D30 1.12246 0.00001 -0.00007 0.00137 0.00129 1.12376 D31 1.02253 0.00000 0.00002 -0.00026 -0.00024 1.02229 D32 -1.00497 0.00001 0.00003 -0.00025 -0.00022 -1.00519 D33 3.12650 0.00000 0.00001 -0.00026 -0.00025 3.12625 D34 -1.03857 0.00000 -0.00006 -0.00024 -0.00031 -1.03888 D35 -3.06607 0.00000 -0.00005 -0.00023 -0.00028 -3.06635 D36 1.06540 0.00000 -0.00007 -0.00024 -0.00031 1.06509 D37 -2.98841 -0.00001 -0.00007 -0.00027 -0.00034 -2.98874 D38 1.26728 -0.00001 -0.00006 -0.00025 -0.00031 1.26697 D39 -0.88443 -0.00001 -0.00008 -0.00026 -0.00034 -0.88477 D40 1.49309 -0.00001 -0.00015 -0.00006 -0.00022 1.49287 D41 -2.84306 -0.00001 -0.00012 -0.00011 -0.00024 -2.84330 D42 -0.81784 0.00000 -0.00012 -0.00004 -0.00016 -0.81800 D43 1.11185 0.00000 -0.00001 0.00006 0.00005 1.11190 D44 -0.98678 0.00000 -0.00001 0.00008 0.00007 -0.98670 D45 -3.07419 0.00000 -0.00001 0.00009 0.00008 -3.07411 D46 -3.08362 0.00000 -0.00002 0.00003 0.00001 -3.08361 D47 1.10094 0.00000 -0.00002 0.00005 0.00003 1.10097 D48 -0.98647 0.00000 -0.00002 0.00005 0.00003 -0.98644 D49 -1.03425 0.00000 -0.00004 0.00005 0.00001 -1.03424 D50 -3.13288 0.00000 -0.00004 0.00007 0.00004 -3.13284 D51 1.06289 0.00000 -0.00003 0.00008 0.00004 1.06294 D52 -1.36130 0.00001 0.00013 0.00067 0.00080 -1.36050 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-4.886348D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0874 -DE/DX = 0.0 ! ! R4 R(2,5) 1.519 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5449 -DE/DX = 0.0 ! ! R6 R(5,15) 1.519 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4797 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0949 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5235 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4243 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0903 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0892 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5227 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0876 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0915 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0899 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0876 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0881 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2989 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4228 -DE/DX = 0.0 ! ! R22 R(22,23) 0.965 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6782 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5403 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.4619 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5183 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.488 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.091 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.5548 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6653 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.7631 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.1863 -DE/DX = 0.0 ! ! A11 A(6,5,19) 104.4218 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.8601 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.2927 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.776 -DE/DX = 0.0 ! ! A15 A(5,6,21) 111.3096 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5414 -DE/DX = 0.0 ! ! A17 A(7,6,21) 101.3956 -DE/DX = 0.0 ! ! A18 A(8,6,21) 113.1466 -DE/DX = 0.0 ! ! A19 A(6,8,9) 107.7096 -DE/DX = 0.0 ! ! A20 A(6,8,10) 109.7682 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.5081 -DE/DX = 0.0 ! ! A22 A(9,8,10) 107.005 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.3205 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.3427 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.1224 -DE/DX = 0.0 ! ! A26 A(8,11,13) 111.0477 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.3878 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0021 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.2843 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.8781 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.3398 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.109 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.8253 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.4408 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5138 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.5596 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4191 -DE/DX = 0.0 ! ! A38 A(6,21,22) 111.0037 -DE/DX = -0.0001 ! ! A39 A(21,22,23) 102.8598 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 66.2159 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -167.9054 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -48.9927 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -54.0591 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 71.8196 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -169.2677 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -173.28 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -47.4013 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 71.5114 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 69.1786 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -50.6978 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 178.2367 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -56.9588 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -176.8351 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 52.0994 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -173.0182 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 67.1054 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -63.96 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -58.9366 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -178.5964 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.0273 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 67.6912 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -51.9686 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.3449 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -178.3845 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 61.9557 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.4206 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -56.96 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -177.3335 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 64.3125 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 58.5866 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -57.5807 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 179.1353 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -59.5058 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) -175.6731 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 61.043 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) -171.223 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 72.6097 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -50.6743 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) 85.5477 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) -162.8956 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) -46.8588 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 63.7042 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -56.5381 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) -176.1381 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) -176.6784 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 63.0793 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -56.5207 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -59.2583 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) -179.5006 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 60.8994 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) -77.997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.964663 -2.091966 -1.008279 2 6 0 1.359584 -1.771369 -0.046793 3 1 0 1.014921 -2.464414 0.720819 4 1 0 2.445440 -1.813350 -0.087619 5 6 0 0.904474 -0.364222 0.299684 6 6 0 -0.619712 -0.275638 0.535663 7 1 0 -0.799379 -0.818338 1.469445 8 6 0 -1.495115 -0.882559 -0.553539 9 1 0 -1.223249 -1.933999 -0.650066 10 1 0 -1.276280 -0.407919 -1.509179 11 6 0 -2.980298 -0.773328 -0.236059 12 1 0 -3.295972 0.266458 -0.190837 13 1 0 -3.211097 -1.238011 0.724270 14 1 0 -3.569999 -1.276558 -1.001407 15 6 0 1.676450 0.200221 1.479923 16 1 0 1.536159 -0.446847 2.345720 17 1 0 1.326741 1.197805 1.735712 18 1 0 2.737957 0.235793 1.243559 19 8 0 1.148832 0.515339 -0.864889 20 8 0 2.388573 0.526705 -1.252108 21 8 0 -1.011535 1.044994 0.897828 22 8 0 -1.234281 1.845639 -0.257045 23 1 0 -0.339130 2.073792 -0.536131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087750 0.000000 3 H 1.769470 1.090107 0.000000 4 H 1.765770 1.087434 1.767439 0.000000 5 C 2.167830 1.518958 2.144845 2.150477 0.000000 6 C 2.862350 2.548348 2.738074 3.485426 1.544887 7 H 3.297436 2.805060 2.561580 3.734079 2.116052 8 C 2.778482 3.032504 3.229015 4.075712 2.598979 9 H 2.222662 2.657332 2.677699 3.713513 2.809525 10 H 2.847585 3.308376 3.801535 4.224603 2.833652 11 C 4.230584 4.457183 4.442653 5.526510 3.942821 12 H 4.937953 5.084062 5.183877 6.107378 4.275759 13 H 4.600862 4.665847 4.400375 5.743395 4.228676 14 H 4.607396 5.045485 5.039698 6.108082 4.748274 15 C 3.457154 2.513649 2.848534 2.665146 1.519048 16 H 3.779198 2.740375 2.642456 2.935177 2.142923 17 H 4.299207 3.463293 3.813016 3.693654 2.163427 18 H 3.692399 2.755652 3.245494 2.461014 2.147692 19 O 2.617731 2.437771 3.378066 2.776352 1.479719 20 O 2.990722 2.791549 3.837468 2.614408 2.324728 21 O 4.168827 3.800843 4.056329 4.592593 2.452500 22 O 4.572138 4.455905 4.959001 5.192038 3.125333 23 H 4.390483 4.232061 4.899867 4.802590 2.861652 6 7 8 9 10 6 C 0.000000 7 H 1.094875 0.000000 8 C 1.523497 2.140242 0.000000 9 H 2.126116 2.432425 1.090300 0.000000 10 H 2.151734 3.044352 1.089229 1.752087 0.000000 11 C 2.532906 2.768966 1.522660 2.146108 2.158248 12 H 2.825603 3.188463 2.166767 3.057627 2.504389 13 H 2.770741 2.558866 2.168810 2.514903 3.069343 14 H 3.473991 3.740509 2.158926 2.462297 2.504698 15 C 2.527930 2.677182 3.919976 4.183301 4.245372 16 H 2.820178 2.522023 4.217129 4.335976 4.771958 17 H 2.720264 2.942129 4.187059 4.690692 4.459080 18 H 3.469384 3.697968 4.732777 4.897445 4.909790 19 O 2.390594 3.320141 3.006911 3.416456 2.673703 20 O 3.590218 4.402162 4.190115 4.411664 3.790879 21 O 1.424345 1.960552 2.460849 3.363806 2.823956 22 O 2.346465 3.204167 2.756630 3.800033 2.578396 23 H 2.597555 3.549448 3.174369 4.105732 2.825591 11 12 13 14 15 11 C 0.000000 12 H 1.087589 0.000000 13 H 1.091527 1.762967 0.000000 14 H 1.089378 1.764373 1.763025 0.000000 15 C 5.057439 5.246028 5.150499 5.988581 0.000000 16 H 5.212538 5.503854 5.078531 6.161536 1.089947 17 H 5.130676 5.093965 5.248637 6.131261 1.087611 18 H 5.992165 6.202156 6.150854 6.864211 1.088086 19 O 4.371019 4.502507 4.960710 5.049446 2.424010 20 O 5.616691 5.788616 6.194885 6.230505 2.842130 21 O 2.909986 2.647633 3.174949 3.942389 2.877106 22 O 3.147699 2.597839 3.792055 3.969606 3.767866 23 H 3.895113 3.482614 4.561233 4.677589 3.411350 16 17 18 19 20 16 H 0.000000 17 H 1.766592 0.000000 18 H 1.767789 1.777417 0.000000 19 O 3.373994 2.694538 2.654998 0.000000 20 O 3.823452 3.241131 2.536741 1.298856 0.000000 21 O 3.288271 2.488562 3.851367 2.838114 4.056055 22 O 4.439056 3.309019 4.541156 2.796141 3.981810 23 H 4.263262 2.950212 4.001750 2.179654 3.216592 21 22 23 21 O 0.000000 22 O 1.422807 0.000000 23 H 1.888596 0.965007 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.979534 2.120005 -0.927776 2 6 0 -1.368925 1.761788 0.022623 3 1 0 -1.022876 2.426325 0.814439 4 1 0 -2.455088 1.801645 -0.011626 5 6 0 -0.907723 0.344030 0.313291 6 6 0 0.617826 0.251662 0.538778 7 1 0 0.800138 0.759096 1.491682 8 6 0 1.486182 0.902458 -0.530552 9 1 0 1.210523 1.955887 -0.585808 10 1 0 1.264382 0.463733 -1.502532 11 6 0 2.973175 0.786231 -0.224229 12 1 0 3.292363 -0.253458 -0.219997 13 1 0 3.206991 1.214867 0.752004 14 1 0 3.557681 1.320149 -0.972580 15 6 0 -1.672362 -0.267431 1.474734 16 1 0 -1.530075 0.346746 2.363849 17 1 0 -1.318288 -1.272833 1.690827 18 1 0 -2.734847 -0.297560 1.242033 19 8 0 -1.154736 -0.491469 -0.882742 20 8 0 -2.396235 -0.492278 -1.264455 21 8 0 1.015540 -1.080453 0.848700 22 8 0 1.235418 -1.835895 -0.336771 23 1 0 0.339700 -2.056284 -0.620241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8784438 0.9733454 0.8707825 ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38132 -19.33209 -19.31794 -19.30788 -10.37337 Alpha occ. eigenvalues -- -10.35777 -10.29650 -10.29214 -10.29023 -10.27390 Alpha occ. eigenvalues -- -1.31728 -1.23935 -1.03080 -0.99487 -0.89715 Alpha occ. eigenvalues -- -0.87792 -0.81392 -0.78580 -0.70858 -0.68931 Alpha occ. eigenvalues -- -0.63231 -0.61585 -0.61019 -0.59706 -0.57725 Alpha occ. eigenvalues -- -0.54866 -0.53843 -0.51632 -0.50644 -0.49904 Alpha occ. eigenvalues -- -0.49423 -0.48845 -0.46966 -0.45721 -0.44186 Alpha occ. eigenvalues -- -0.43087 -0.42834 -0.38613 -0.37343 -0.37276 Alpha occ. eigenvalues -- -0.36290 Alpha virt. eigenvalues -- 0.02645 0.03354 0.03687 0.04115 0.05165 Alpha virt. eigenvalues -- 0.05366 0.05623 0.05732 0.06467 0.07568 Alpha virt. eigenvalues -- 0.07710 0.07954 0.08729 0.09927 0.10471 Alpha virt. eigenvalues -- 0.10669 0.10944 0.11123 0.11474 0.12349 Alpha virt. eigenvalues -- 0.12542 0.13288 0.13454 0.13927 0.14217 Alpha virt. eigenvalues -- 0.14496 0.14812 0.15067 0.15602 0.16138 Alpha virt. eigenvalues -- 0.16917 0.17151 0.17444 0.17655 0.18980 Alpha virt. eigenvalues -- 0.19408 0.19543 0.19872 0.19993 0.21092 Alpha virt. eigenvalues -- 0.21152 0.22197 0.22364 0.22887 0.23013 Alpha virt. eigenvalues -- 0.23558 0.23816 0.24122 0.24853 0.25189 Alpha virt. eigenvalues -- 0.25636 0.25721 0.26311 0.27253 0.27572 Alpha virt. eigenvalues -- 0.28166 0.28473 0.28688 0.29298 0.30209 Alpha virt. eigenvalues -- 0.30334 0.30910 0.31540 0.31727 0.32156 Alpha virt. eigenvalues -- 0.32864 0.33236 0.33344 0.34051 0.34749 Alpha virt. eigenvalues -- 0.35284 0.35790 0.35944 0.36094 0.37002 Alpha virt. eigenvalues -- 0.37423 0.37547 0.38092 0.38248 0.38573 Alpha virt. eigenvalues -- 0.38879 0.39383 0.39741 0.40095 0.40286 Alpha virt. eigenvalues -- 0.40915 0.41713 0.42012 0.42478 0.42846 Alpha virt. eigenvalues -- 0.43412 0.43634 0.43980 0.45092 0.45230 Alpha virt. eigenvalues -- 0.45599 0.45795 0.46499 0.46938 0.47471 Alpha virt. eigenvalues -- 0.47850 0.48152 0.48739 0.49113 0.49226 Alpha virt. eigenvalues -- 0.49660 0.49767 0.50150 0.51306 0.51664 Alpha virt. eigenvalues -- 0.52059 0.52979 0.53351 0.53848 0.54267 Alpha virt. eigenvalues -- 0.54704 0.55272 0.55367 0.55954 0.56801 Alpha virt. eigenvalues -- 0.57190 0.57458 0.57941 0.58392 0.59647 Alpha virt. eigenvalues -- 0.60057 0.60100 0.60602 0.60978 0.61736 Alpha virt. eigenvalues -- 0.62265 0.62816 0.63332 0.63574 0.65129 Alpha virt. eigenvalues -- 0.65263 0.65726 0.66524 0.67301 0.67608 Alpha virt. eigenvalues -- 0.68505 0.69454 0.70307 0.70656 0.71290 Alpha virt. eigenvalues -- 0.71723 0.72662 0.73676 0.73975 0.74848 Alpha virt. eigenvalues -- 0.75256 0.75625 0.76079 0.76687 0.77438 Alpha virt. eigenvalues -- 0.77855 0.78627 0.79108 0.80410 0.80599 Alpha virt. eigenvalues -- 0.81415 0.81946 0.82262 0.82904 0.83476 Alpha virt. eigenvalues -- 0.83626 0.84011 0.85212 0.85377 0.86547 Alpha virt. eigenvalues -- 0.86776 0.87580 0.87821 0.88230 0.88446 Alpha virt. eigenvalues -- 0.88886 0.89653 0.90488 0.91228 0.91374 Alpha virt. eigenvalues -- 0.92071 0.92497 0.93480 0.93983 0.94323 Alpha virt. eigenvalues -- 0.95288 0.95698 0.96011 0.96354 0.97440 Alpha virt. eigenvalues -- 0.97873 0.98140 0.98681 0.99542 0.99972 Alpha virt. eigenvalues -- 1.00282 1.00891 1.01529 1.02447 1.02882 Alpha virt. eigenvalues -- 1.03179 1.04195 1.04330 1.05418 1.05891 Alpha virt. eigenvalues -- 1.06339 1.06969 1.07609 1.08834 1.09194 Alpha virt. eigenvalues -- 1.09492 1.09946 1.10227 1.11310 1.11779 Alpha virt. eigenvalues -- 1.12036 1.13140 1.13969 1.14742 1.15234 Alpha virt. eigenvalues -- 1.15624 1.15963 1.17020 1.18080 1.18239 Alpha virt. eigenvalues -- 1.18699 1.19238 1.19697 1.20300 1.21177 Alpha virt. eigenvalues -- 1.22463 1.23458 1.24090 1.24684 1.25347 Alpha virt. eigenvalues -- 1.25878 1.27028 1.27446 1.28135 1.28580 Alpha virt. eigenvalues -- 1.29702 1.30656 1.31081 1.31609 1.31976 Alpha virt. eigenvalues -- 1.33195 1.33676 1.34161 1.34507 1.35390 Alpha virt. eigenvalues -- 1.36002 1.36300 1.37838 1.38544 1.38802 Alpha virt. eigenvalues -- 1.40498 1.41084 1.41700 1.42360 1.42749 Alpha virt. eigenvalues -- 1.43216 1.44058 1.44579 1.45356 1.46084 Alpha virt. eigenvalues -- 1.46683 1.47791 1.48317 1.48893 1.49315 Alpha virt. eigenvalues -- 1.49593 1.50255 1.51590 1.52211 1.52867 Alpha virt. eigenvalues -- 1.53501 1.54709 1.55402 1.56012 1.56300 Alpha virt. eigenvalues -- 1.57187 1.57889 1.58376 1.58527 1.59392 Alpha virt. eigenvalues -- 1.59549 1.60772 1.62108 1.62228 1.62535 Alpha virt. eigenvalues -- 1.62883 1.63503 1.64066 1.64831 1.65851 Alpha virt. eigenvalues -- 1.66708 1.67261 1.67961 1.68716 1.69020 Alpha virt. eigenvalues -- 1.70369 1.70668 1.71830 1.72357 1.72798 Alpha virt. eigenvalues -- 1.73493 1.73871 1.74626 1.75124 1.75266 Alpha virt. eigenvalues -- 1.76309 1.76776 1.78011 1.78461 1.78826 Alpha virt. eigenvalues -- 1.80059 1.80277 1.81586 1.82360 1.82515 Alpha virt. eigenvalues -- 1.83551 1.84473 1.85224 1.85901 1.86594 Alpha virt. eigenvalues -- 1.87093 1.87924 1.89259 1.89922 1.90797 Alpha virt. eigenvalues -- 1.91826 1.92580 1.93192 1.93710 1.95116 Alpha virt. eigenvalues -- 1.95930 1.96395 1.97507 1.98123 1.98837 Alpha virt. eigenvalues -- 1.99759 2.01000 2.01562 2.02049 2.03915 Alpha virt. eigenvalues -- 2.04192 2.05750 2.06359 2.07259 2.07974 Alpha virt. eigenvalues -- 2.10008 2.10193 2.10426 2.12214 2.13507 Alpha virt. eigenvalues -- 2.13721 2.13985 2.14742 2.15266 2.16852 Alpha virt. eigenvalues -- 2.17559 2.18389 2.18742 2.19590 2.20840 Alpha virt. eigenvalues -- 2.21870 2.22520 2.22768 2.24219 2.25122 Alpha virt. eigenvalues -- 2.25894 2.27258 2.28110 2.28848 2.29523 Alpha virt. eigenvalues -- 2.30164 2.30847 2.32848 2.33727 2.34101 Alpha virt. eigenvalues -- 2.35098 2.36481 2.36792 2.37380 2.38658 Alpha virt. eigenvalues -- 2.41153 2.42225 2.42478 2.43790 2.44645 Alpha virt. eigenvalues -- 2.45816 2.47703 2.48570 2.49464 2.51544 Alpha virt. eigenvalues -- 2.53762 2.54448 2.55282 2.58332 2.59431 Alpha virt. eigenvalues -- 2.60359 2.61037 2.63254 2.63839 2.65520 Alpha virt. eigenvalues -- 2.66139 2.68674 2.69811 2.70742 2.72202 Alpha virt. eigenvalues -- 2.74328 2.76063 2.77696 2.78626 2.80493 Alpha virt. eigenvalues -- 2.82095 2.82739 2.85448 2.88387 2.89280 Alpha virt. eigenvalues -- 2.91462 2.94557 2.96230 2.97227 2.99776 Alpha virt. eigenvalues -- 3.01795 3.03517 3.05359 3.06861 3.08565 Alpha virt. eigenvalues -- 3.11211 3.11830 3.13780 3.15473 3.16197 Alpha virt. eigenvalues -- 3.18995 3.21479 3.23263 3.24245 3.27250 Alpha virt. eigenvalues -- 3.28374 3.28563 3.29439 3.31039 3.31281 Alpha virt. eigenvalues -- 3.32256 3.33085 3.34141 3.37272 3.37881 Alpha virt. eigenvalues -- 3.38508 3.41384 3.41794 3.43699 3.45172 Alpha virt. eigenvalues -- 3.46236 3.46773 3.48577 3.49115 3.49242 Alpha virt. eigenvalues -- 3.51288 3.51773 3.54466 3.54561 3.55482 Alpha virt. eigenvalues -- 3.56036 3.56931 3.58317 3.59589 3.60376 Alpha virt. eigenvalues -- 3.61689 3.62676 3.62915 3.65352 3.66545 Alpha virt. eigenvalues -- 3.67217 3.68411 3.69328 3.70399 3.70814 Alpha virt. eigenvalues -- 3.71256 3.71896 3.73359 3.73817 3.74968 Alpha virt. eigenvalues -- 3.75449 3.77066 3.77946 3.78735 3.80701 Alpha virt. eigenvalues -- 3.81454 3.82812 3.83734 3.83931 3.84820 Alpha virt. eigenvalues -- 3.87390 3.88182 3.89389 3.91480 3.92573 Alpha virt. eigenvalues -- 3.93510 3.94352 3.94949 3.97539 3.98689 Alpha virt. eigenvalues -- 3.99070 3.99478 4.01193 4.02043 4.03450 Alpha virt. eigenvalues -- 4.03707 4.05432 4.05756 4.07914 4.08771 Alpha virt. eigenvalues -- 4.10184 4.10569 4.11619 4.11938 4.13344 Alpha virt. eigenvalues -- 4.14085 4.15841 4.16948 4.18615 4.19014 Alpha virt. eigenvalues -- 4.20850 4.21116 4.23697 4.24121 4.25502 Alpha virt. eigenvalues -- 4.26118 4.28663 4.31350 4.32642 4.33860 Alpha virt. eigenvalues -- 4.35452 4.36009 4.37435 4.38441 4.40592 Alpha virt. eigenvalues -- 4.41671 4.43235 4.43980 4.45243 4.45892 Alpha virt. eigenvalues -- 4.47864 4.49548 4.49844 4.50451 4.51983 Alpha virt. eigenvalues -- 4.54418 4.55167 4.56366 4.59602 4.59946 Alpha virt. eigenvalues -- 4.61409 4.61732 4.62583 4.63934 4.64186 Alpha virt. eigenvalues -- 4.65685 4.67507 4.68330 4.69634 4.70708 Alpha virt. eigenvalues -- 4.71419 4.73123 4.75075 4.76654 4.78253 Alpha virt. eigenvalues -- 4.78815 4.79959 4.80880 4.82445 4.84056 Alpha virt. eigenvalues -- 4.85263 4.86914 4.90265 4.91630 4.92265 Alpha virt. eigenvalues -- 4.94866 4.96240 4.96800 4.98521 4.99182 Alpha virt. eigenvalues -- 5.03185 5.04331 5.04971 5.06045 5.06696 Alpha virt. eigenvalues -- 5.07880 5.08532 5.10049 5.11364 5.13865 Alpha virt. eigenvalues -- 5.14839 5.15011 5.16526 5.17031 5.17932 Alpha virt. eigenvalues -- 5.20113 5.22400 5.22868 5.24561 5.25363 Alpha virt. eigenvalues -- 5.27363 5.28477 5.28975 5.29429 5.30610 Alpha virt. eigenvalues -- 5.32997 5.34515 5.35094 5.38529 5.41394 Alpha virt. eigenvalues -- 5.43637 5.43927 5.46103 5.48023 5.50025 Alpha virt. eigenvalues -- 5.51796 5.53093 5.55008 5.55879 5.58863 Alpha virt. eigenvalues -- 5.61068 5.61384 5.63496 5.68650 5.69826 Alpha virt. eigenvalues -- 5.73444 5.73606 5.79120 5.81754 5.82939 Alpha virt. eigenvalues -- 5.85852 5.87199 5.90770 5.93638 5.95109 Alpha virt. eigenvalues -- 5.98688 5.98896 6.00440 6.02304 6.03803 Alpha virt. eigenvalues -- 6.05776 6.08276 6.09666 6.11445 6.14895 Alpha virt. eigenvalues -- 6.15915 6.21514 6.27111 6.28275 6.30686 Alpha virt. eigenvalues -- 6.31162 6.35321 6.41159 6.44103 6.48113 Alpha virt. eigenvalues -- 6.49445 6.50989 6.53114 6.56273 6.58894 Alpha virt. eigenvalues -- 6.60633 6.61466 6.64403 6.66401 6.67090 Alpha virt. eigenvalues -- 6.68399 6.71427 6.73618 6.75227 6.78706 Alpha virt. eigenvalues -- 6.79795 6.80418 6.82690 6.84043 6.86552 Alpha virt. eigenvalues -- 6.94897 6.97639 6.98056 7.03937 7.04933 Alpha virt. eigenvalues -- 7.06029 7.07526 7.08506 7.12575 7.15823 Alpha virt. eigenvalues -- 7.17856 7.24427 7.28153 7.32735 7.34517 Alpha virt. eigenvalues -- 7.38972 7.43606 7.46227 7.49416 7.52063 Alpha virt. eigenvalues -- 7.72256 7.77352 7.82555 7.91469 8.01847 Alpha virt. eigenvalues -- 8.23849 8.40000 8.44869 13.77597 15.79550 Alpha virt. eigenvalues -- 15.91005 16.17962 17.53301 17.76681 18.04957 Alpha virt. eigenvalues -- 18.21679 18.71689 19.73654 Beta occ. eigenvalues -- -19.37258 -19.31794 -19.31514 -19.30786 -10.37370 Beta occ. eigenvalues -- -10.35778 -10.29633 -10.29212 -10.29000 -10.27390 Beta occ. eigenvalues -- -1.28896 -1.23907 -1.02822 -0.97266 -0.88637 Beta occ. eigenvalues -- -0.87149 -0.81263 -0.78481 -0.70726 -0.68034 Beta occ. eigenvalues -- -0.62755 -0.61169 -0.59558 -0.57401 -0.55789 Beta occ. eigenvalues -- -0.54102 -0.53804 -0.50752 -0.50156 -0.49572 Beta occ. eigenvalues -- -0.49292 -0.47570 -0.46833 -0.44859 -0.44047 Beta occ. eigenvalues -- -0.42829 -0.42572 -0.38393 -0.36377 -0.35464 Beta virt. eigenvalues -- -0.04084 0.02655 0.03371 0.03724 0.04129 Beta virt. eigenvalues -- 0.05170 0.05379 0.05638 0.05782 0.06482 Beta virt. eigenvalues -- 0.07585 0.07736 0.07955 0.08772 0.09934 Beta virt. eigenvalues -- 0.10550 0.10704 0.11038 0.11197 0.11506 Beta virt. eigenvalues -- 0.12399 0.12554 0.13365 0.13567 0.14007 Beta virt. eigenvalues -- 0.14282 0.14520 0.14846 0.15113 0.15619 Beta virt. eigenvalues -- 0.16208 0.16981 0.17204 0.17581 0.17708 Beta virt. eigenvalues -- 0.19251 0.19427 0.19579 0.19938 0.20061 Beta virt. eigenvalues -- 0.21113 0.21384 0.22311 0.22536 0.22926 Beta virt. eigenvalues -- 0.23018 0.23763 0.24022 0.24209 0.24892 Beta virt. eigenvalues -- 0.25339 0.25748 0.25868 0.26432 0.27353 Beta virt. eigenvalues -- 0.27595 0.28202 0.28699 0.29045 0.29331 Beta virt. eigenvalues -- 0.30260 0.30358 0.30952 0.31620 0.31813 Beta virt. eigenvalues -- 0.32228 0.32936 0.33254 0.33421 0.34082 Beta virt. eigenvalues -- 0.34862 0.35348 0.35812 0.35997 0.36114 Beta virt. eigenvalues -- 0.37049 0.37443 0.37569 0.38108 0.38281 Beta virt. eigenvalues -- 0.38595 0.38891 0.39396 0.39797 0.40106 Beta virt. eigenvalues -- 0.40315 0.40931 0.41742 0.42030 0.42533 Beta virt. eigenvalues -- 0.42875 0.43456 0.43718 0.44003 0.45114 Beta virt. eigenvalues -- 0.45296 0.45617 0.45837 0.46510 0.46977 Beta virt. eigenvalues -- 0.47492 0.47883 0.48189 0.48762 0.49130 Beta virt. eigenvalues -- 0.49240 0.49687 0.49776 0.50200 0.51329 Beta virt. eigenvalues -- 0.51694 0.52085 0.52997 0.53375 0.53863 Beta virt. eigenvalues -- 0.54310 0.54733 0.55296 0.55369 0.56064 Beta virt. eigenvalues -- 0.56837 0.57234 0.57488 0.57949 0.58418 Beta virt. eigenvalues -- 0.59680 0.60086 0.60143 0.60622 0.61027 Beta virt. eigenvalues -- 0.61828 0.62276 0.62833 0.63357 0.63626 Beta virt. eigenvalues -- 0.65174 0.65329 0.65780 0.66542 0.67304 Beta virt. eigenvalues -- 0.67658 0.68682 0.69504 0.70401 0.70780 Beta virt. eigenvalues -- 0.71429 0.71770 0.72713 0.73718 0.74010 Beta virt. eigenvalues -- 0.74889 0.75281 0.75695 0.76104 0.76728 Beta virt. eigenvalues -- 0.77467 0.78035 0.78775 0.79120 0.80489 Beta virt. eigenvalues -- 0.80651 0.81629 0.82004 0.82366 0.82952 Beta virt. eigenvalues -- 0.83518 0.83792 0.84039 0.85371 0.85487 Beta virt. eigenvalues -- 0.86639 0.86809 0.87652 0.87866 0.88304 Beta virt. eigenvalues -- 0.88524 0.88914 0.89745 0.90538 0.91275 Beta virt. eigenvalues -- 0.91419 0.92119 0.92578 0.93534 0.94047 Beta virt. eigenvalues -- 0.94464 0.95339 0.95795 0.96162 0.96408 Beta virt. eigenvalues -- 0.97500 0.97942 0.98260 0.98735 0.99605 Beta virt. eigenvalues -- 1.00001 1.00322 1.00993 1.01575 1.02530 Beta virt. eigenvalues -- 1.02978 1.03200 1.04208 1.04354 1.05539 Beta virt. eigenvalues -- 1.05931 1.06410 1.07186 1.07644 1.08891 Beta virt. eigenvalues -- 1.09259 1.09600 1.10002 1.10263 1.11368 Beta virt. eigenvalues -- 1.11839 1.12079 1.13164 1.14022 1.14782 Beta virt. eigenvalues -- 1.15247 1.15655 1.15991 1.17046 1.18090 Beta virt. eigenvalues -- 1.18256 1.18713 1.19299 1.19704 1.20325 Beta virt. eigenvalues -- 1.21214 1.22497 1.23520 1.24125 1.24717 Beta virt. eigenvalues -- 1.25388 1.25900 1.27062 1.27592 1.28185 Beta virt. eigenvalues -- 1.28606 1.29726 1.30692 1.31180 1.31661 Beta virt. eigenvalues -- 1.32008 1.33229 1.33700 1.34207 1.34592 Beta virt. eigenvalues -- 1.35472 1.36019 1.36443 1.37875 1.38575 Beta virt. eigenvalues -- 1.38856 1.40534 1.41276 1.41757 1.42538 Beta virt. eigenvalues -- 1.42825 1.43478 1.44139 1.44730 1.45407 Beta virt. eigenvalues -- 1.46259 1.46770 1.47840 1.48356 1.49023 Beta virt. eigenvalues -- 1.49415 1.49628 1.50307 1.51698 1.52284 Beta virt. eigenvalues -- 1.52882 1.53589 1.54779 1.55464 1.56069 Beta virt. eigenvalues -- 1.56364 1.57209 1.58017 1.58472 1.58564 Beta virt. eigenvalues -- 1.59471 1.59611 1.60800 1.62147 1.62238 Beta virt. eigenvalues -- 1.62555 1.62899 1.63541 1.64113 1.64859 Beta virt. eigenvalues -- 1.65921 1.66738 1.67287 1.68077 1.68770 Beta virt. eigenvalues -- 1.69094 1.70478 1.70707 1.72038 1.72422 Beta virt. eigenvalues -- 1.72829 1.73585 1.74150 1.74713 1.75216 Beta virt. eigenvalues -- 1.75334 1.76380 1.76831 1.78124 1.78521 Beta virt. eigenvalues -- 1.78912 1.80086 1.80367 1.81701 1.82423 Beta virt. eigenvalues -- 1.82622 1.83670 1.84558 1.85312 1.85945 Beta virt. eigenvalues -- 1.86781 1.87162 1.88057 1.89286 1.89974 Beta virt. eigenvalues -- 1.90963 1.91992 1.92729 1.93358 1.93835 Beta virt. eigenvalues -- 1.95192 1.96004 1.96460 1.97577 1.98299 Beta virt. eigenvalues -- 1.99030 1.99988 2.01159 2.01696 2.02184 Beta virt. eigenvalues -- 2.04004 2.04247 2.05971 2.06473 2.07362 Beta virt. eigenvalues -- 2.08087 2.10123 2.10405 2.10615 2.12555 Beta virt. eigenvalues -- 2.13632 2.13828 2.14082 2.14879 2.15471 Beta virt. eigenvalues -- 2.17135 2.17656 2.18543 2.18999 2.19736 Beta virt. eigenvalues -- 2.21068 2.22334 2.22782 2.23321 2.24656 Beta virt. eigenvalues -- 2.25439 2.26274 2.27408 2.28429 2.29249 Beta virt. eigenvalues -- 2.29770 2.30552 2.31092 2.33019 2.34170 Beta virt. eigenvalues -- 2.34247 2.35347 2.36754 2.37169 2.37801 Beta virt. eigenvalues -- 2.38764 2.41478 2.42509 2.42650 2.43988 Beta virt. eigenvalues -- 2.44760 2.45960 2.47937 2.48672 2.49589 Beta virt. eigenvalues -- 2.51739 2.54089 2.54657 2.55518 2.58534 Beta virt. eigenvalues -- 2.59769 2.60763 2.61337 2.63460 2.63994 Beta virt. eigenvalues -- 2.65760 2.66326 2.68795 2.70026 2.70948 Beta virt. eigenvalues -- 2.72495 2.74543 2.76196 2.77815 2.78957 Beta virt. eigenvalues -- 2.80637 2.82260 2.82996 2.85638 2.88643 Beta virt. eigenvalues -- 2.89527 2.91770 2.94739 2.96386 2.97466 Beta virt. eigenvalues -- 3.00035 3.01951 3.03690 3.05575 3.07307 Beta virt. eigenvalues -- 3.08683 3.11463 3.11998 3.13862 3.15688 Beta virt. eigenvalues -- 3.16434 3.19087 3.21539 3.23363 3.24268 Beta virt. eigenvalues -- 3.27406 3.28510 3.28757 3.29500 3.31314 Beta virt. eigenvalues -- 3.31557 3.32551 3.33306 3.34370 3.37367 Beta virt. eigenvalues -- 3.37938 3.38717 3.41542 3.41992 3.43971 Beta virt. eigenvalues -- 3.45246 3.46371 3.46927 3.48638 3.49170 Beta virt. eigenvalues -- 3.49492 3.51331 3.51844 3.54506 3.54630 Beta virt. eigenvalues -- 3.55548 3.56100 3.57030 3.58451 3.59650 Beta virt. eigenvalues -- 3.60425 3.61737 3.62716 3.62959 3.65429 Beta virt. eigenvalues -- 3.66604 3.67280 3.68516 3.69406 3.70466 Beta virt. eigenvalues -- 3.70886 3.71311 3.71945 3.73446 3.73953 Beta virt. eigenvalues -- 3.75023 3.75497 3.77117 3.77972 3.78773 Beta virt. eigenvalues -- 3.80800 3.81509 3.82868 3.83766 3.83964 Beta virt. eigenvalues -- 3.84911 3.87419 3.88267 3.89513 3.91548 Beta virt. eigenvalues -- 3.92632 3.93586 3.94409 3.94980 3.97618 Beta virt. eigenvalues -- 3.98759 3.99163 3.99534 4.01270 4.02092 Beta virt. eigenvalues -- 4.03513 4.03739 4.05483 4.05818 4.08051 Beta virt. eigenvalues -- 4.08843 4.10244 4.10619 4.11713 4.11986 Beta virt. eigenvalues -- 4.13418 4.14150 4.15913 4.17028 4.18670 Beta virt. eigenvalues -- 4.19078 4.21059 4.21167 4.23725 4.24167 Beta virt. eigenvalues -- 4.25584 4.26261 4.28716 4.31613 4.32754 Beta virt. eigenvalues -- 4.33908 4.35592 4.36098 4.37708 4.38606 Beta virt. eigenvalues -- 4.40643 4.41869 4.43307 4.44100 4.45642 Beta virt. eigenvalues -- 4.46155 4.47981 4.49602 4.50039 4.50548 Beta virt. eigenvalues -- 4.52075 4.54650 4.55224 4.56403 4.59733 Beta virt. eigenvalues -- 4.60282 4.61470 4.61882 4.62698 4.64124 Beta virt. eigenvalues -- 4.64261 4.65857 4.67539 4.68865 4.69861 Beta virt. eigenvalues -- 4.70934 4.72016 4.73204 4.75170 4.77245 Beta virt. eigenvalues -- 4.78377 4.79060 4.80886 4.80975 4.83046 Beta virt. eigenvalues -- 4.84377 4.85506 4.87209 4.90477 4.91785 Beta virt. eigenvalues -- 4.92529 4.95025 4.96486 4.96934 4.98833 Beta virt. eigenvalues -- 4.99276 5.03252 5.04431 5.05030 5.06153 Beta virt. eigenvalues -- 5.06713 5.07931 5.08659 5.10079 5.11411 Beta virt. eigenvalues -- 5.13978 5.14863 5.15077 5.16633 5.17100 Beta virt. eigenvalues -- 5.17993 5.20230 5.22413 5.22897 5.24599 Beta virt. eigenvalues -- 5.25408 5.27477 5.28526 5.29049 5.29476 Beta virt. eigenvalues -- 5.30676 5.33076 5.34604 5.35185 5.38561 Beta virt. eigenvalues -- 5.41428 5.43697 5.44003 5.46128 5.48049 Beta virt. eigenvalues -- 5.50128 5.51853 5.53159 5.55042 5.55909 Beta virt. eigenvalues -- 5.58908 5.61101 5.61529 5.63547 5.68691 Beta virt. eigenvalues -- 5.69859 5.73480 5.73642 5.79290 5.81938 Beta virt. eigenvalues -- 5.83706 5.85969 5.87577 5.90834 5.93716 Beta virt. eigenvalues -- 5.95361 5.98745 5.98990 6.00604 6.02563 Beta virt. eigenvalues -- 6.04266 6.06219 6.08693 6.09864 6.12148 Beta virt. eigenvalues -- 6.15882 6.16948 6.21698 6.29006 6.29439 Beta virt. eigenvalues -- 6.33278 6.33793 6.37592 6.41277 6.44291 Beta virt. eigenvalues -- 6.48716 6.50186 6.53002 6.53425 6.56758 Beta virt. eigenvalues -- 6.59014 6.61126 6.62588 6.64973 6.67011 Beta virt. eigenvalues -- 6.68568 6.69499 6.72055 6.74459 6.76319 Beta virt. eigenvalues -- 6.79059 6.80544 6.82384 6.83262 6.88070 Beta virt. eigenvalues -- 6.89805 6.96250 6.98168 6.98330 7.04150 Beta virt. eigenvalues -- 7.05850 7.06855 7.08833 7.10862 7.13459 Beta virt. eigenvalues -- 7.16820 7.18977 7.26535 7.28733 7.33340 Beta virt. eigenvalues -- 7.36216 7.41152 7.44683 7.46781 7.50098 Beta virt. eigenvalues -- 7.54516 7.72411 7.77376 7.83435 7.91654 Beta virt. eigenvalues -- 8.03081 8.23860 8.40120 8.45788 13.80417 Beta virt. eigenvalues -- 15.79639 15.91084 16.19102 17.53304 17.76694 Beta virt. eigenvalues -- 18.04980 18.21705 18.71710 19.73686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.472219 0.409523 -0.012059 -0.047817 -0.021787 -0.119767 2 C 0.409523 7.420685 0.410574 0.561260 -0.957770 -0.102402 3 H -0.012059 0.410574 0.376965 0.010051 -0.004874 -0.006629 4 H -0.047817 0.561260 0.010051 0.488201 -0.203124 0.078448 5 C -0.021787 -0.957770 -0.004874 -0.203124 7.806973 -1.290008 6 C -0.119767 -0.102402 -0.006629 0.078448 -1.290008 7.948970 7 H -0.022402 0.015962 -0.007714 0.014743 -0.154042 -0.016017 8 C 0.030314 -0.027988 0.003710 -0.006452 0.273649 -0.376161 9 H -0.022216 -0.029138 -0.006330 0.000511 0.061662 -0.065148 10 H -0.004195 -0.010580 -0.001356 -0.000646 -0.012507 -0.055986 11 C -0.005723 -0.000808 0.000625 0.000530 -0.026019 0.011992 12 H -0.000487 0.001151 0.000027 0.000151 -0.001065 -0.008984 13 H 0.000052 0.002196 0.000418 -0.000123 0.004622 -0.018309 14 H 0.000489 0.002305 0.000004 0.000016 -0.004037 -0.002105 15 C 0.021810 -0.262324 -0.044811 -0.086865 -0.734506 -0.181985 16 H 0.005668 -0.014591 -0.006751 -0.007760 0.038998 -0.024692 17 H 0.001573 0.007000 -0.001729 -0.000008 -0.122702 -0.048166 18 H -0.005078 -0.085616 -0.001279 -0.017281 -0.041194 -0.001293 19 O 0.035154 0.080743 -0.002317 0.000716 -0.449226 0.030629 20 O -0.000703 0.017402 0.001855 0.022949 -0.308604 0.048903 21 O 0.010194 0.014902 0.003311 -0.005331 0.178252 -0.457246 22 O -0.000839 -0.000213 -0.000781 -0.000326 0.037657 -0.158702 23 H -0.000400 0.005467 0.000611 0.000002 0.004080 -0.003326 7 8 9 10 11 12 1 H -0.022402 0.030314 -0.022216 -0.004195 -0.005723 -0.000487 2 C 0.015962 -0.027988 -0.029138 -0.010580 -0.000808 0.001151 3 H -0.007714 0.003710 -0.006330 -0.001356 0.000625 0.000027 4 H 0.014743 -0.006452 0.000511 -0.000646 0.000530 0.000151 5 C -0.154042 0.273649 0.061662 -0.012507 -0.026019 -0.001065 6 C -0.016017 -0.376161 -0.065148 -0.055986 0.011992 -0.008984 7 H 0.975627 -0.192783 0.036466 0.022710 -0.035684 -0.004957 8 C -0.192783 6.261284 0.311744 0.421797 -0.106532 0.003395 9 H 0.036466 0.311744 0.492918 -0.046307 -0.065077 0.003609 10 H 0.022710 0.421797 -0.046307 0.486513 -0.049398 -0.016537 11 C -0.035684 -0.106532 -0.065077 -0.049398 6.205356 0.366624 12 H -0.004957 0.003395 0.003609 -0.016537 0.366624 0.333665 13 H -0.018324 0.029770 -0.004998 -0.004042 0.399378 0.013342 14 H -0.001504 -0.041841 -0.015609 0.008446 0.440228 -0.013356 15 C -0.123176 0.006010 0.004039 0.001845 -0.006255 -0.001127 16 H -0.036892 0.011970 0.000149 0.000630 -0.000438 -0.000101 17 H -0.007911 -0.000441 0.000491 0.001613 -0.001009 -0.000108 18 H -0.011788 0.000184 0.000883 -0.000927 0.000376 -0.000113 19 O 0.026342 -0.006571 -0.002923 -0.002686 -0.001836 0.002085 20 O -0.004070 -0.007689 -0.003784 0.001915 -0.001197 -0.000037 21 O 0.037198 -0.053145 -0.010603 -0.007130 0.006944 -0.001138 22 O -0.002341 -0.024900 0.011092 0.045877 0.008360 -0.005609 23 H -0.002072 -0.008030 0.002246 -0.008491 -0.000540 0.002767 13 14 15 16 17 18 1 H 0.000052 0.000489 0.021810 0.005668 0.001573 -0.005078 2 C 0.002196 0.002305 -0.262324 -0.014591 0.007000 -0.085616 3 H 0.000418 0.000004 -0.044811 -0.006751 -0.001729 -0.001279 4 H -0.000123 0.000016 -0.086865 -0.007760 -0.000008 -0.017281 5 C 0.004622 -0.004037 -0.734506 0.038998 -0.122702 -0.041194 6 C -0.018309 -0.002105 -0.181985 -0.024692 -0.048166 -0.001293 7 H -0.018324 -0.001504 -0.123176 -0.036892 -0.007911 -0.011788 8 C 0.029770 -0.041841 0.006010 0.011970 -0.000441 0.000184 9 H -0.004998 -0.015609 0.004039 0.000149 0.000491 0.000883 10 H -0.004042 0.008446 0.001845 0.000630 0.001613 -0.000927 11 C 0.399378 0.440228 -0.006255 -0.000438 -0.001009 0.000376 12 H 0.013342 -0.013356 -0.001127 -0.000101 -0.000108 -0.000113 13 H 0.361882 -0.001854 0.000752 0.000056 -0.000003 -0.000004 14 H -0.001854 0.373613 0.001041 -0.000003 0.000069 0.000065 15 C 0.000752 0.001041 7.438392 0.412356 0.489605 0.463214 16 H 0.000056 -0.000003 0.412356 0.405960 -0.002156 -0.008656 17 H -0.000003 0.000069 0.489605 -0.002156 0.406572 -0.024219 18 H -0.000004 0.000065 0.463214 -0.008656 -0.024219 0.424834 19 O 0.000153 -0.001070 0.145367 -0.008332 0.027472 -0.010239 20 O -0.000276 0.000061 0.050140 -0.001982 0.003221 0.018468 21 O -0.002102 0.004748 0.018451 -0.002449 -0.000427 0.007074 22 O -0.001788 0.001045 0.011450 0.002112 0.001198 -0.000506 23 H 0.000234 -0.000883 -0.007722 0.000562 0.003844 -0.001363 19 20 21 22 23 1 H 0.035154 -0.000703 0.010194 -0.000839 -0.000400 2 C 0.080743 0.017402 0.014902 -0.000213 0.005467 3 H -0.002317 0.001855 0.003311 -0.000781 0.000611 4 H 0.000716 0.022949 -0.005331 -0.000326 0.000002 5 C -0.449226 -0.308604 0.178252 0.037657 0.004080 6 C 0.030629 0.048903 -0.457246 -0.158702 -0.003326 7 H 0.026342 -0.004070 0.037198 -0.002341 -0.002072 8 C -0.006571 -0.007689 -0.053145 -0.024900 -0.008030 9 H -0.002923 -0.003784 -0.010603 0.011092 0.002246 10 H -0.002686 0.001915 -0.007130 0.045877 -0.008491 11 C -0.001836 -0.001197 0.006944 0.008360 -0.000540 12 H 0.002085 -0.000037 -0.001138 -0.005609 0.002767 13 H 0.000153 -0.000276 -0.002102 -0.001788 0.000234 14 H -0.001070 0.000061 0.004748 0.001045 -0.000883 15 C 0.145367 0.050140 0.018451 0.011450 -0.007722 16 H -0.008332 -0.001982 -0.002449 0.002112 0.000562 17 H 0.027472 0.003221 -0.000427 0.001198 0.003844 18 H -0.010239 0.018468 0.007074 -0.000506 -0.001363 19 O 8.703684 -0.301313 -0.018816 -0.005426 0.026516 20 O -0.301313 8.927093 -0.004282 0.000641 -0.003472 21 O -0.018816 -0.004282 9.056923 -0.254925 0.042618 22 O -0.005426 0.000641 -0.254925 8.558541 0.168954 23 H 0.026516 -0.003472 0.042618 0.168954 0.594816 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.012192 -0.023041 0.000651 -0.010927 0.009681 -0.001523 2 C -0.023041 -0.055953 0.008884 0.002615 0.029999 0.026317 3 H 0.000651 0.008884 -0.002988 0.001513 -0.005003 -0.000431 4 H -0.010927 0.002615 0.001513 0.013750 -0.004802 0.007912 5 C 0.009681 0.029999 -0.005003 -0.004802 -0.056309 -0.071674 6 C -0.001523 0.026317 -0.000431 0.007912 -0.071674 0.093746 7 H -0.003560 -0.000352 0.000575 0.002552 -0.034770 0.021016 8 C 0.004666 -0.007932 -0.000178 -0.003059 -0.003312 -0.011405 9 H 0.002430 0.002626 0.000008 -0.000285 -0.005832 -0.001487 10 H -0.002132 0.000537 0.000163 0.000200 0.002518 -0.005484 11 C -0.000185 0.001421 -0.000172 0.000333 -0.001936 0.006354 12 H -0.000055 -0.000067 -0.000025 0.000044 0.000258 0.000451 13 H 0.000108 0.000154 0.000000 -0.000018 0.000425 -0.000586 14 H -0.000155 -0.000267 0.000010 -0.000013 0.000030 0.001231 15 C 0.012355 0.043610 -0.002570 -0.009636 0.097552 -0.069776 16 H 0.000480 -0.006785 0.000448 -0.001829 -0.010842 0.001182 17 H -0.000512 0.002660 0.000129 0.001194 0.007036 0.009419 18 H 0.001908 0.005496 -0.000604 -0.003226 -0.001922 -0.013505 19 O 0.007327 -0.036008 -0.000021 -0.006895 0.052391 0.027258 20 O -0.009900 0.007826 0.000792 0.008847 -0.023104 0.000443 21 O 0.000971 -0.001998 -0.000197 -0.000692 0.011173 -0.009970 22 O -0.000266 0.000159 0.000027 0.000086 -0.002001 0.001253 23 H -0.000203 -0.000636 0.000001 0.000025 -0.002422 0.000955 7 8 9 10 11 12 1 H -0.003560 0.004666 0.002430 -0.002132 -0.000185 -0.000055 2 C -0.000352 -0.007932 0.002626 0.000537 0.001421 -0.000067 3 H 0.000575 -0.000178 0.000008 0.000163 -0.000172 -0.000025 4 H 0.002552 -0.003059 -0.000285 0.000200 0.000333 0.000044 5 C -0.034770 -0.003312 -0.005832 0.002518 -0.001936 0.000258 6 C 0.021016 -0.011405 -0.001487 -0.005484 0.006354 0.000451 7 H 0.029786 -0.005988 -0.001536 0.002337 -0.002610 -0.000930 8 C -0.005988 0.031658 -0.003824 0.003486 -0.014653 -0.002119 9 H -0.001536 -0.003824 0.008259 -0.009743 0.005949 0.001223 10 H 0.002337 0.003486 -0.009743 0.019173 -0.006870 -0.001749 11 C -0.002610 -0.014653 0.005949 -0.006870 0.011758 0.001886 12 H -0.000930 -0.002119 0.001223 -0.001749 0.001886 0.001393 13 H -0.000692 -0.001065 0.000605 -0.000815 0.001160 0.000827 14 H 0.000584 0.000736 -0.001333 0.002047 -0.001851 -0.001357 15 C -0.003291 0.010271 -0.000257 -0.000627 -0.001320 0.000041 16 H -0.002610 0.000604 0.000242 -0.000204 -0.000047 0.000014 17 H 0.005185 -0.001107 -0.000142 -0.000008 0.000044 0.000058 18 H -0.002677 0.001629 -0.000086 0.000151 -0.000115 -0.000028 19 O 0.001966 0.004964 0.002482 -0.002524 -0.000752 0.000015 20 O -0.000417 -0.002466 -0.001006 0.001321 0.000259 0.000037 21 O -0.006347 -0.000663 0.001687 -0.002850 0.001296 0.000171 22 O 0.001629 -0.000393 -0.000424 0.001483 -0.000280 -0.000229 23 H 0.000156 -0.000521 0.000153 -0.000269 0.000005 -0.000003 13 14 15 16 17 18 1 H 0.000108 -0.000155 0.012355 0.000480 -0.000512 0.001908 2 C 0.000154 -0.000267 0.043610 -0.006785 0.002660 0.005496 3 H 0.000000 0.000010 -0.002570 0.000448 0.000129 -0.000604 4 H -0.000018 -0.000013 -0.009636 -0.001829 0.001194 -0.003226 5 C 0.000425 0.000030 0.097552 -0.010842 0.007036 -0.001922 6 C -0.000586 0.001231 -0.069776 0.001182 0.009419 -0.013505 7 H -0.000692 0.000584 -0.003291 -0.002610 0.005185 -0.002677 8 C -0.001065 0.000736 0.010271 0.000604 -0.001107 0.001629 9 H 0.000605 -0.001333 -0.000257 0.000242 -0.000142 -0.000086 10 H -0.000815 0.002047 -0.000627 -0.000204 -0.000008 0.000151 11 C 0.001160 -0.001851 -0.001320 -0.000047 0.000044 -0.000115 12 H 0.000827 -0.001357 0.000041 0.000014 0.000058 -0.000028 13 H 0.000432 -0.000553 -0.000107 0.000010 -0.000045 0.000014 14 H -0.000553 0.001340 -0.000053 -0.000024 -0.000008 0.000011 15 C -0.000107 -0.000053 -0.044762 0.018126 -0.024103 0.009127 16 H 0.000010 -0.000024 0.018126 -0.002512 -0.000760 0.003464 17 H -0.000045 -0.000008 -0.024103 -0.000760 0.007841 -0.006179 18 H 0.000014 0.000011 0.009127 0.003464 -0.006179 0.005177 19 O 0.000024 -0.000157 -0.047522 0.000604 0.007022 -0.009574 20 O -0.000044 0.000047 0.006722 0.001423 -0.005279 0.007803 21 O 0.000264 -0.000295 0.006816 0.000723 -0.001978 0.001130 22 O -0.000152 0.000144 -0.001181 -0.000238 0.000619 -0.000121 23 H 0.000027 -0.000015 0.001827 -0.000081 0.000550 -0.000075 19 20 21 22 23 1 H 0.007327 -0.009900 0.000971 -0.000266 -0.000203 2 C -0.036008 0.007826 -0.001998 0.000159 -0.000636 3 H -0.000021 0.000792 -0.000197 0.000027 0.000001 4 H -0.006895 0.008847 -0.000692 0.000086 0.000025 5 C 0.052391 -0.023104 0.011173 -0.002001 -0.002422 6 C 0.027258 0.000443 -0.009970 0.001253 0.000955 7 H 0.001966 -0.000417 -0.006347 0.001629 0.000156 8 C 0.004964 -0.002466 -0.000663 -0.000393 -0.000521 9 H 0.002482 -0.001006 0.001687 -0.000424 0.000153 10 H -0.002524 0.001321 -0.002850 0.001483 -0.000269 11 C -0.000752 0.000259 0.001296 -0.000280 0.000005 12 H 0.000015 0.000037 0.000171 -0.000229 -0.000003 13 H 0.000024 -0.000044 0.000264 -0.000152 0.000027 14 H -0.000157 0.000047 -0.000295 0.000144 -0.000015 15 C -0.047522 0.006722 0.006816 -0.001181 0.001827 16 H 0.000604 0.001423 0.000723 -0.000238 -0.000081 17 H 0.007022 -0.005279 -0.001978 0.000619 0.000550 18 H -0.009574 0.007803 0.001130 -0.000121 -0.000075 19 O 0.445251 -0.170208 -0.002898 0.001968 0.003907 20 O -0.170208 0.897471 0.000813 -0.000591 -0.000910 21 O -0.002898 0.000813 0.004593 -0.002510 0.000192 22 O 0.001968 -0.000591 -0.002510 0.003814 -0.000693 23 H 0.003907 -0.000910 0.000192 -0.000693 0.000034 Mulliken charges and spin densities: 1 2 1 H 0.276476 0.000312 2 C -1.457740 -0.000735 3 H 0.288480 0.001013 4 H 0.198153 -0.002310 5 C 1.925571 -0.012868 6 C 0.817984 0.011695 7 H 0.512628 0.000005 8 C -0.501293 -0.000673 9 H 0.346323 -0.000290 10 H 0.229441 0.000143 11 C -1.139897 -0.000325 12 H 0.326804 -0.000145 13 H 0.238970 -0.000027 14 H 0.250132 0.000100 15 C -1.615701 0.001244 16 H 0.236344 0.001390 17 H 0.266222 0.001637 18 H 0.294458 -0.002200 19 O -0.268107 0.278619 20 O -0.455239 0.719880 21 O -0.563021 -0.000570 22 O -0.390570 0.002102 23 H 0.183581 0.002004 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.694630 -0.001719 5 C 1.925571 -0.012868 6 C 1.330612 0.011699 8 C 0.074471 -0.000821 11 C -0.323991 -0.000398 15 C -0.818677 0.002071 19 O -0.268107 0.278619 20 O -0.455239 0.719880 21 O -0.563021 -0.000570 22 O -0.206989 0.004105 Electronic spatial extent (au): = 1546.0345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4602 Y= 2.6054 Z= 1.1770 Tot= 2.8957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3413 YY= -60.3879 ZZ= -61.9395 XY= 2.3110 XZ= -4.4984 YZ= 1.2828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4517 YY= 2.5017 ZZ= 0.9501 XY= 2.3110 XZ= -4.4984 YZ= 1.2828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1069 YYY= -13.4990 ZZZ= -2.5622 XYY= -9.1670 XXY= 4.9390 XXZ= 5.3588 XZZ= 1.7025 YZZ= -0.5179 YYZ= -4.9409 XYZ= 3.1739 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1171.1930 YYYY= -483.1746 ZZZZ= -331.0816 XXXY= -9.0935 XXXZ= -6.6435 YYYX= 6.2994 YYYZ= 11.2815 ZZZX= 7.3753 ZZZY= 6.8809 XXYY= -283.6727 XXZZ= -257.5057 YYZZ= -133.1316 XXYZ= -6.2248 YYXZ= 2.6133 ZZXY= -2.2252 N-N= 6.198278053641D+02 E-N=-2.497294752779D+03 KE= 5.340789550789D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.10860 -0.39558 -0.36979 2 C(13) 0.00269 3.02613 1.07980 1.00941 3 H(1) -0.00046 -2.07513 -0.74046 -0.69219 4 H(1) -0.00001 -0.05798 -0.02069 -0.01934 5 C(13) -0.00893 -10.03345 -3.58018 -3.34680 6 C(13) -0.00049 -0.55385 -0.19763 -0.18475 7 H(1) -0.00034 -1.50827 -0.53819 -0.50310 8 C(13) 0.00007 0.08251 0.02944 0.02752 9 H(1) 0.00000 -0.01721 -0.00614 -0.00574 10 H(1) 0.00019 0.84227 0.30054 0.28095 11 C(13) 0.00005 0.05437 0.01940 0.01814 12 H(1) 0.00001 0.03018 0.01077 0.01007 13 H(1) 0.00004 0.17800 0.06352 0.05938 14 H(1) 0.00000 -0.01412 -0.00504 -0.00471 15 C(13) 0.00341 3.82881 1.36621 1.27715 16 H(1) -0.00030 -1.33399 -0.47600 -0.44497 17 H(1) -0.00023 -1.03570 -0.36956 -0.34547 18 H(1) -0.00016 -0.69961 -0.24964 -0.23337 19 O(17) 0.03927 -23.80378 -8.49378 -7.94009 20 O(17) 0.03937 -23.86751 -8.51652 -7.96134 21 O(17) -0.00021 0.12995 0.04637 0.04335 22 O(17) -0.00037 0.22614 0.08069 0.07543 23 H(1) -0.00011 -0.46955 -0.16755 -0.15662 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004208 0.009849 -0.005641 2 Atom -0.007038 0.016467 -0.009429 3 Atom -0.002559 0.002765 -0.000207 4 Atom -0.005226 0.008120 -0.002894 5 Atom -0.004446 -0.002431 0.006877 6 Atom 0.002841 -0.003051 0.000210 7 Atom 0.000776 -0.001553 0.000777 8 Atom 0.003925 -0.001949 -0.001976 9 Atom 0.001765 0.000540 -0.002305 10 Atom 0.007261 -0.003352 -0.003909 11 Atom 0.002042 -0.000949 -0.001093 12 Atom 0.001969 -0.001000 -0.000969 13 Atom 0.001106 -0.000579 -0.000527 14 Atom 0.001345 -0.000554 -0.000791 15 Atom 0.000734 -0.014742 0.014008 16 Atom -0.002901 -0.002501 0.005402 17 Atom -0.004865 -0.003266 0.008131 18 Atom -0.004892 -0.008842 0.013734 19 Atom -0.750315 0.655114 0.095201 20 Atom -1.372785 1.222334 0.150451 21 Atom 0.004295 -0.003700 -0.000596 22 Atom 0.010347 -0.004081 -0.006266 23 Atom 0.006500 0.000943 -0.007443 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004847 0.000410 0.001141 2 Atom -0.006530 0.002933 0.006526 3 Atom 0.001484 0.001563 0.004226 4 Atom -0.002185 -0.001059 0.008577 5 Atom 0.004270 0.006087 0.008865 6 Atom 0.003532 0.006016 0.002450 7 Atom 0.001656 0.003177 0.001441 8 Atom 0.003409 0.001792 0.001286 9 Atom 0.003318 0.000742 0.000606 10 Atom 0.003642 -0.001652 -0.000512 11 Atom 0.000889 0.000692 0.000161 12 Atom 0.000114 0.000508 -0.000002 13 Atom 0.000650 0.000717 0.000246 14 Atom 0.000717 0.000038 0.000002 15 Atom 0.004820 -0.012972 -0.001601 16 Atom 0.000766 0.000796 0.002952 17 Atom -0.000703 0.002007 -0.004178 18 Atom -0.000634 -0.004318 0.002867 19 Atom 0.372753 -0.276967 -1.095310 20 Atom 0.669510 -0.536226 -2.123148 21 Atom -0.001072 0.005492 -0.000862 22 Atom -0.004321 0.000284 -0.000326 23 Atom -0.010413 0.001930 -0.001372 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -3.081 -1.099 -1.028 -0.6570 0.1499 0.7389 1 H(1) Bbb -0.0057 -3.025 -1.079 -1.009 0.6930 -0.2657 0.6701 Bcc 0.0114 6.106 2.179 2.037 0.2968 0.9523 0.0707 Baa -0.0141 -1.894 -0.676 -0.632 -0.5803 -0.2866 0.7623 2 C(13) Bbb -0.0052 -0.692 -0.247 -0.231 0.7853 0.0509 0.6170 Bcc 0.0193 2.586 0.923 0.863 -0.2156 0.9567 0.1955 Baa -0.0035 -1.892 -0.675 -0.631 -0.6300 -0.3244 0.7056 3 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 0.7407 -0.5241 0.4204 Bcc 0.0063 3.344 1.193 1.115 0.2334 0.7875 0.5705 Baa -0.0076 -4.048 -1.444 -1.350 -0.0569 -0.4846 0.8729 4 H(1) Bbb -0.0055 -2.956 -1.055 -0.986 0.9897 0.0873 0.1130 Bcc 0.0131 7.003 2.499 2.336 -0.1310 0.8704 0.4746 Baa -0.0081 -1.083 -0.386 -0.361 -0.4764 0.8276 -0.2969 5 C(13) Bbb -0.0070 -0.938 -0.335 -0.313 0.8041 0.2735 -0.5279 Bcc 0.0151 2.021 0.721 0.674 0.3557 0.4902 0.7958 Baa -0.0049 -0.656 -0.234 -0.219 0.6382 -0.6212 -0.4548 6 C(13) Bbb -0.0043 -0.577 -0.206 -0.193 0.2136 0.7104 -0.6706 Bcc 0.0092 1.233 0.440 0.411 0.7397 0.3308 0.5860 Baa -0.0025 -1.339 -0.478 -0.446 0.7018 -0.5685 -0.4292 7 H(1) Bbb -0.0022 -1.179 -0.421 -0.393 0.2352 0.7537 -0.6138 Bcc 0.0047 2.517 0.898 0.840 0.6724 0.3298 0.6626 Baa -0.0037 -0.492 -0.175 -0.164 -0.3184 0.8860 -0.3372 8 C(13) Bbb -0.0024 -0.323 -0.115 -0.108 -0.3698 0.2114 0.9047 Bcc 0.0061 0.815 0.291 0.272 0.8729 0.4127 0.2603 Baa -0.0024 -1.300 -0.464 -0.434 -0.1310 -0.0555 0.9898 9 H(1) Bbb -0.0022 -1.185 -0.423 -0.395 -0.6347 0.7717 -0.0408 Bcc 0.0047 2.486 0.887 0.829 0.7615 0.6336 0.1363 Baa -0.0045 -2.391 -0.853 -0.798 -0.2964 0.9551 -0.0013 10 H(1) Bbb -0.0041 -2.213 -0.790 -0.738 0.1301 0.0418 0.9906 Bcc 0.0086 4.604 1.643 1.536 0.9462 0.2935 -0.1366 Baa -0.0012 -0.168 -0.060 -0.056 -0.2872 0.3776 0.8803 11 C(13) Bbb -0.0012 -0.158 -0.057 -0.053 -0.1527 0.8892 -0.4312 Bcc 0.0024 0.326 0.116 0.109 0.9456 0.2583 0.1977 Baa -0.0011 -0.567 -0.202 -0.189 -0.1679 0.3341 0.9275 12 H(1) Bbb -0.0010 -0.532 -0.190 -0.177 0.0214 0.9418 -0.3354 Bcc 0.0021 1.098 0.392 0.366 0.9856 0.0365 0.1652 Baa -0.0008 -0.427 -0.153 -0.143 -0.1594 0.9046 -0.3954 13 H(1) Bbb -0.0008 -0.425 -0.152 -0.142 -0.4241 0.2989 0.8548 Bcc 0.0016 0.853 0.304 0.284 0.8915 0.3040 0.3360 Baa -0.0008 -0.429 -0.153 -0.143 -0.2530 0.7242 0.6415 14 H(1) Bbb -0.0008 -0.418 -0.149 -0.139 0.1928 -0.6121 0.7670 Bcc 0.0016 0.846 0.302 0.282 0.9481 0.3178 0.0153 Baa -0.0163 -2.189 -0.781 -0.730 -0.3369 0.9368 -0.0947 15 C(13) Bbb -0.0060 -0.810 -0.289 -0.270 0.7790 0.3338 0.5308 Bcc 0.0224 2.999 1.070 1.001 -0.5288 -0.1051 0.8422 Baa -0.0038 -2.014 -0.719 -0.672 -0.5226 0.8238 -0.2197 16 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 0.8460 0.4690 -0.2536 Bcc 0.0065 3.463 1.236 1.155 0.1059 0.3184 0.9420 Baa -0.0052 -2.762 -0.985 -0.921 0.9865 0.1201 -0.1111 17 H(1) Bbb -0.0046 -2.470 -0.881 -0.824 -0.0787 0.9437 0.3213 Bcc 0.0098 5.232 1.867 1.745 0.1434 -0.3083 0.9404 Baa -0.0092 -4.910 -1.752 -1.638 0.0267 0.9925 -0.1190 18 H(1) Bbb -0.0058 -3.118 -1.113 -1.040 0.9765 -0.0005 0.2154 Bcc 0.0150 8.029 2.865 2.678 -0.2138 0.1220 0.9692 Baa -0.8432 61.013 21.771 20.352 0.9751 -0.2194 0.0317 19 O(17) Bbb -0.7543 54.581 19.476 18.206 0.1073 0.5922 0.7986 Bcc 1.5975 -115.594 -41.247 -38.558 0.1940 0.7753 -0.6010 Baa -1.5427 111.628 39.832 37.235 0.9429 0.0266 0.3320 20 O(17) Bbb -1.5001 108.543 38.731 36.206 -0.2731 0.6325 0.7248 Bcc 3.0427 -220.171 -78.562 -73.441 0.1907 0.7741 -0.6036 Baa -0.0042 0.305 0.109 0.102 -0.4734 0.3602 0.8039 21 O(17) Bbb -0.0038 0.275 0.098 0.092 0.2885 0.9256 -0.2449 Bcc 0.0080 -0.580 -0.207 -0.194 0.8323 -0.1160 0.5421 Baa -0.0063 0.458 0.163 0.153 0.0401 0.2187 0.9750 22 O(17) Bbb -0.0052 0.378 0.135 0.126 0.2645 0.9386 -0.2214 Bcc 0.0115 -0.836 -0.298 -0.279 0.9635 -0.2668 0.0202 Baa -0.0077 -4.112 -1.467 -1.372 -0.1640 -0.0412 0.9856 23 H(1) Bbb -0.0070 -3.759 -1.341 -1.254 0.5923 0.7948 0.1318 Bcc 0.0148 7.871 2.808 2.625 0.7888 -0.6054 0.1060 --------------------------------------------------------------------------------- 1\1\GINC-NODE233\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\29-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.9646626 056,-2.0919661798,-1.0082787281\C,1.3595837949,-1.7713685349,-0.046792 643\H,1.0149210342,-2.4644143945,0.720818985\H,2.4454398397,-1.8133498 086,-0.087618975\C,0.9044738389,-0.3642219051,0.2996837847\C,-0.619712 4431,-0.2756382783,0.535662585\H,-0.7993789239,-0.8183382639,1.4694445 305\C,-1.4951154324,-0.8825592786,-0.5535392493\H,-1.2232491399,-1.933 9986058,-0.650066413\H,-1.276280376,-0.4079186162,-1.5091794009\C,-2.9 802978696,-0.773328219,-0.2360588683\H,-3.295971989,0.2664581131,-0.19 08367778\H,-3.2110967226,-1.238011116,0.7242702444\H,-3.5699994774,-1. 2765576235,-1.0014065639\C,1.6764498514,0.2002213808,1.4799232165\H,1. 5361585812,-0.4468468534,2.3457203288\H,1.3267414629,1.1978054699,1.73 57118977\H,2.7379572045,0.2357930865,1.2435590963\O,1.1488322627,0.515 3386489,-0.8648889529\O,2.3885733203,0.526705461,-1.2521079043\O,-1.01 15351841,1.0449937399,0.8978275719\O,-1.2342810823,1.8456394,-0.257045 4\H,-0.3391301559,2.0737923776,-0.5361313646\\Version=EM64L-G09RevD.01 \State=2-A\HF=-537.180828\S2=0.754561\S2-1=0.\S2A=0.750014\RMSD=2.111e -09\RMSF=1.410e-05\Dipole=0.1797135,-1.0424701,0.4229302\Quadrupole=-2 .5241492,1.9205363,0.6036128,1.5997691,3.419232,-0.9255049\PG=C01 [X(C 6H13O4)]\\@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 4 days 2 hours 32 minutes 55.6 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 23:55:28 2017. 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: "23-mhp-avtz-16ooh-p24.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.9646626056,-2.0919661798,-1.0082787281 C,0,1.3595837949,-1.7713685349,-0.046792643 H,0,1.0149210342,-2.4644143945,0.720818985 H,0,2.4454398397,-1.8133498086,-0.087618975 C,0,0.9044738389,-0.3642219051,0.2996837847 C,0,-0.6197124431,-0.2756382783,0.535662585 H,0,-0.7993789239,-0.8183382639,1.4694445305 C,0,-1.4951154324,-0.8825592786,-0.5535392493 H,0,-1.2232491399,-1.9339986058,-0.650066413 H,0,-1.276280376,-0.4079186162,-1.5091794009 C,0,-2.9802978696,-0.773328219,-0.2360588683 H,0,-3.295971989,0.2664581131,-0.1908367778 H,0,-3.2110967226,-1.238011116,0.7242702444 H,0,-3.5699994774,-1.2765576235,-1.0014065639 C,0,1.6764498514,0.2002213808,1.4799232165 H,0,1.5361585812,-0.4468468534,2.3457203288 H,0,1.3267414629,1.1978054699,1.7357118977 H,0,2.7379572045,0.2357930865,1.2435590963 O,0,1.1488322627,0.5153386489,-0.8648889529 O,0,2.3885733203,0.526705461,-1.2521079043 O,0,-1.0115351841,1.0449937399,0.8978275719 O,0,-1.2342810823,1.8456394,-0.2570454 H,0,-0.3391301559,2.0737923776,-0.5361313646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.519 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5449 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.519 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4797 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0949 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5235 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4243 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5227 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0876 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0915 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0894 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0876 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0881 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2989 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4228 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.965 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6782 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5403 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.4619 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5183 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.488 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.091 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 112.5548 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.6653 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 108.7631 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.1863 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 104.4218 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.8601 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 105.2927 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 115.776 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 111.3096 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.5414 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 101.3956 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 113.1466 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 107.7096 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 109.7682 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.5081 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 107.005 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 109.3205 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 110.3427 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.1224 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 111.0477 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.3878 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.0021 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.2843 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.8781 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.3398 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.109 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.8253 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.4408 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5138 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 109.5596 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.4191 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 111.0037 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 102.8598 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 66.2159 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -167.9054 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -48.9927 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -54.0591 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 71.8196 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -169.2677 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -173.28 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -47.4013 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 71.5114 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 69.1786 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -50.6978 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) 178.2367 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -56.9588 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -176.8351 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) 52.0994 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -173.0182 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 67.1054 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) -63.96 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -58.9366 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -178.5964 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 60.0273 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 67.6912 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -51.9686 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.3449 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -178.3845 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 61.9557 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -59.4206 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -56.96 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -177.3335 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 64.3125 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 58.5866 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -57.5807 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 179.1353 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -59.5058 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) -175.6731 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 61.043 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) -171.223 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 72.6097 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -50.6743 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) 85.5477 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) -162.8956 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) -46.8588 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 63.7042 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -56.5381 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) -176.1381 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) -176.6784 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 63.0793 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -56.5207 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -59.2583 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) -179.5006 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 60.8994 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) -77.997 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.964663 -2.091966 -1.008279 2 6 0 1.359584 -1.771369 -0.046793 3 1 0 1.014921 -2.464414 0.720819 4 1 0 2.445440 -1.813350 -0.087619 5 6 0 0.904474 -0.364222 0.299684 6 6 0 -0.619712 -0.275638 0.535663 7 1 0 -0.799379 -0.818338 1.469445 8 6 0 -1.495115 -0.882559 -0.553539 9 1 0 -1.223249 -1.933999 -0.650066 10 1 0 -1.276280 -0.407919 -1.509179 11 6 0 -2.980298 -0.773328 -0.236059 12 1 0 -3.295972 0.266458 -0.190837 13 1 0 -3.211097 -1.238011 0.724270 14 1 0 -3.569999 -1.276558 -1.001407 15 6 0 1.676450 0.200221 1.479923 16 1 0 1.536159 -0.446847 2.345720 17 1 0 1.326741 1.197805 1.735712 18 1 0 2.737957 0.235793 1.243559 19 8 0 1.148832 0.515339 -0.864889 20 8 0 2.388573 0.526705 -1.252108 21 8 0 -1.011535 1.044994 0.897828 22 8 0 -1.234281 1.845639 -0.257045 23 1 0 -0.339130 2.073792 -0.536131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087750 0.000000 3 H 1.769470 1.090107 0.000000 4 H 1.765770 1.087434 1.767439 0.000000 5 C 2.167830 1.518958 2.144845 2.150477 0.000000 6 C 2.862350 2.548348 2.738074 3.485426 1.544887 7 H 3.297436 2.805060 2.561580 3.734079 2.116052 8 C 2.778482 3.032504 3.229015 4.075712 2.598979 9 H 2.222662 2.657332 2.677699 3.713513 2.809525 10 H 2.847585 3.308376 3.801535 4.224603 2.833652 11 C 4.230584 4.457183 4.442653 5.526510 3.942821 12 H 4.937953 5.084062 5.183877 6.107378 4.275759 13 H 4.600862 4.665847 4.400375 5.743395 4.228676 14 H 4.607396 5.045485 5.039698 6.108082 4.748274 15 C 3.457154 2.513649 2.848534 2.665146 1.519048 16 H 3.779198 2.740375 2.642456 2.935177 2.142923 17 H 4.299207 3.463293 3.813016 3.693654 2.163427 18 H 3.692399 2.755652 3.245494 2.461014 2.147692 19 O 2.617731 2.437771 3.378066 2.776352 1.479719 20 O 2.990722 2.791549 3.837468 2.614408 2.324728 21 O 4.168827 3.800843 4.056329 4.592593 2.452500 22 O 4.572138 4.455905 4.959001 5.192038 3.125333 23 H 4.390483 4.232061 4.899867 4.802590 2.861652 6 7 8 9 10 6 C 0.000000 7 H 1.094875 0.000000 8 C 1.523497 2.140242 0.000000 9 H 2.126116 2.432425 1.090300 0.000000 10 H 2.151734 3.044352 1.089229 1.752087 0.000000 11 C 2.532906 2.768966 1.522660 2.146108 2.158248 12 H 2.825603 3.188463 2.166767 3.057627 2.504389 13 H 2.770741 2.558866 2.168810 2.514903 3.069343 14 H 3.473991 3.740509 2.158926 2.462297 2.504698 15 C 2.527930 2.677182 3.919976 4.183301 4.245372 16 H 2.820178 2.522023 4.217129 4.335976 4.771958 17 H 2.720264 2.942129 4.187059 4.690692 4.459080 18 H 3.469384 3.697968 4.732777 4.897445 4.909790 19 O 2.390594 3.320141 3.006911 3.416456 2.673703 20 O 3.590218 4.402162 4.190115 4.411664 3.790879 21 O 1.424345 1.960552 2.460849 3.363806 2.823956 22 O 2.346465 3.204167 2.756630 3.800033 2.578396 23 H 2.597555 3.549448 3.174369 4.105732 2.825591 11 12 13 14 15 11 C 0.000000 12 H 1.087589 0.000000 13 H 1.091527 1.762967 0.000000 14 H 1.089378 1.764373 1.763025 0.000000 15 C 5.057439 5.246028 5.150499 5.988581 0.000000 16 H 5.212538 5.503854 5.078531 6.161536 1.089947 17 H 5.130676 5.093965 5.248637 6.131261 1.087611 18 H 5.992165 6.202156 6.150854 6.864211 1.088086 19 O 4.371019 4.502507 4.960710 5.049446 2.424010 20 O 5.616691 5.788616 6.194885 6.230505 2.842130 21 O 2.909986 2.647633 3.174949 3.942389 2.877106 22 O 3.147699 2.597839 3.792055 3.969606 3.767866 23 H 3.895113 3.482614 4.561233 4.677589 3.411350 16 17 18 19 20 16 H 0.000000 17 H 1.766592 0.000000 18 H 1.767789 1.777417 0.000000 19 O 3.373994 2.694538 2.654998 0.000000 20 O 3.823452 3.241131 2.536741 1.298856 0.000000 21 O 3.288271 2.488562 3.851367 2.838114 4.056055 22 O 4.439056 3.309019 4.541156 2.796141 3.981810 23 H 4.263262 2.950212 4.001750 2.179654 3.216592 21 22 23 21 O 0.000000 22 O 1.422807 0.000000 23 H 1.888596 0.965007 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.979534 2.120005 -0.927776 2 6 0 -1.368925 1.761788 0.022623 3 1 0 -1.022876 2.426325 0.814439 4 1 0 -2.455088 1.801645 -0.011626 5 6 0 -0.907723 0.344030 0.313291 6 6 0 0.617826 0.251662 0.538778 7 1 0 0.800138 0.759096 1.491682 8 6 0 1.486182 0.902458 -0.530552 9 1 0 1.210523 1.955887 -0.585808 10 1 0 1.264382 0.463733 -1.502532 11 6 0 2.973175 0.786231 -0.224229 12 1 0 3.292363 -0.253458 -0.219997 13 1 0 3.206991 1.214867 0.752004 14 1 0 3.557681 1.320149 -0.972580 15 6 0 -1.672362 -0.267431 1.474734 16 1 0 -1.530075 0.346746 2.363849 17 1 0 -1.318288 -1.272833 1.690827 18 1 0 -2.734847 -0.297560 1.242033 19 8 0 -1.154736 -0.491469 -0.882742 20 8 0 -2.396235 -0.492278 -1.264455 21 8 0 1.015540 -1.080453 0.848700 22 8 0 1.235418 -1.835895 -0.336771 23 1 0 0.339700 -2.056284 -0.620241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8784438 0.9733454 0.8707825 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.8441057755 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.8278053641 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.34D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p24.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 = 0.7546 S= 0.5023 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) = -537.180828016 A.U. after 2 cycles NFock= 2 Conv=0.82D-09 -V/T= 2.0058 = 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 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.13367733D+03 **** Warning!!: The largest beta MO coefficient is 0.13461686D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.07D+01 1.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.04D+01 4.90D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.96D-01 1.48D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.68D-02 1.99D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.42D-04 1.98D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.52D-06 1.31D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.76D-08 1.65D-05. 50 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.84D-10 9.21D-07. 3 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.78D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.30D-14 1.20D-08. 1 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.34D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 540 with 72 vectors. Isotropic polarizability for W= 0.000000 93.31 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38132 -19.33209 -19.31794 -19.30788 -10.37337 Alpha occ. eigenvalues -- -10.35777 -10.29650 -10.29214 -10.29023 -10.27390 Alpha occ. eigenvalues -- -1.31728 -1.23935 -1.03080 -0.99487 -0.89715 Alpha occ. eigenvalues -- -0.87792 -0.81392 -0.78580 -0.70858 -0.68931 Alpha occ. eigenvalues -- -0.63231 -0.61585 -0.61019 -0.59706 -0.57725 Alpha occ. eigenvalues -- -0.54866 -0.53843 -0.51632 -0.50644 -0.49904 Alpha occ. eigenvalues -- -0.49423 -0.48845 -0.46966 -0.45721 -0.44186 Alpha occ. eigenvalues -- -0.43086 -0.42834 -0.38613 -0.37343 -0.37276 Alpha occ. eigenvalues -- -0.36290 Alpha virt. eigenvalues -- 0.02645 0.03354 0.03687 0.04115 0.05165 Alpha virt. eigenvalues -- 0.05366 0.05623 0.05732 0.06467 0.07568 Alpha virt. eigenvalues -- 0.07710 0.07954 0.08729 0.09927 0.10471 Alpha virt. eigenvalues -- 0.10669 0.10944 0.11123 0.11474 0.12349 Alpha virt. eigenvalues -- 0.12542 0.13288 0.13454 0.13927 0.14217 Alpha virt. eigenvalues -- 0.14496 0.14812 0.15067 0.15602 0.16138 Alpha virt. eigenvalues -- 0.16917 0.17151 0.17444 0.17655 0.18980 Alpha virt. eigenvalues -- 0.19408 0.19543 0.19872 0.19993 0.21092 Alpha virt. eigenvalues -- 0.21152 0.22197 0.22364 0.22887 0.23013 Alpha virt. eigenvalues -- 0.23558 0.23816 0.24122 0.24853 0.25189 Alpha virt. eigenvalues -- 0.25636 0.25721 0.26311 0.27253 0.27572 Alpha virt. eigenvalues -- 0.28166 0.28473 0.28688 0.29298 0.30209 Alpha virt. eigenvalues -- 0.30334 0.30910 0.31540 0.31727 0.32156 Alpha virt. eigenvalues -- 0.32864 0.33236 0.33344 0.34051 0.34749 Alpha virt. eigenvalues -- 0.35284 0.35790 0.35944 0.36094 0.37002 Alpha virt. eigenvalues -- 0.37423 0.37547 0.38092 0.38248 0.38573 Alpha virt. eigenvalues -- 0.38879 0.39383 0.39741 0.40095 0.40286 Alpha virt. eigenvalues -- 0.40915 0.41713 0.42012 0.42478 0.42846 Alpha virt. eigenvalues -- 0.43412 0.43634 0.43980 0.45092 0.45230 Alpha virt. eigenvalues -- 0.45599 0.45795 0.46499 0.46938 0.47471 Alpha virt. eigenvalues -- 0.47850 0.48152 0.48739 0.49113 0.49226 Alpha virt. eigenvalues -- 0.49660 0.49767 0.50150 0.51306 0.51664 Alpha virt. eigenvalues -- 0.52059 0.52979 0.53351 0.53848 0.54267 Alpha virt. eigenvalues -- 0.54704 0.55272 0.55367 0.55954 0.56801 Alpha virt. eigenvalues -- 0.57190 0.57458 0.57941 0.58392 0.59647 Alpha virt. eigenvalues -- 0.60057 0.60100 0.60602 0.60978 0.61736 Alpha virt. eigenvalues -- 0.62265 0.62816 0.63332 0.63574 0.65129 Alpha virt. eigenvalues -- 0.65263 0.65726 0.66524 0.67301 0.67608 Alpha virt. eigenvalues -- 0.68505 0.69454 0.70307 0.70656 0.71290 Alpha virt. eigenvalues -- 0.71723 0.72662 0.73676 0.73975 0.74848 Alpha virt. eigenvalues -- 0.75256 0.75625 0.76079 0.76687 0.77438 Alpha virt. eigenvalues -- 0.77855 0.78627 0.79108 0.80410 0.80599 Alpha virt. eigenvalues -- 0.81415 0.81946 0.82262 0.82904 0.83476 Alpha virt. eigenvalues -- 0.83626 0.84011 0.85212 0.85377 0.86547 Alpha virt. eigenvalues -- 0.86776 0.87580 0.87821 0.88230 0.88446 Alpha virt. eigenvalues -- 0.88886 0.89653 0.90488 0.91228 0.91374 Alpha virt. eigenvalues -- 0.92071 0.92497 0.93480 0.93983 0.94323 Alpha virt. eigenvalues -- 0.95288 0.95698 0.96011 0.96354 0.97440 Alpha virt. eigenvalues -- 0.97873 0.98140 0.98681 0.99542 0.99972 Alpha virt. eigenvalues -- 1.00282 1.00891 1.01529 1.02447 1.02882 Alpha virt. eigenvalues -- 1.03179 1.04195 1.04330 1.05418 1.05891 Alpha virt. eigenvalues -- 1.06339 1.06969 1.07609 1.08834 1.09194 Alpha virt. eigenvalues -- 1.09492 1.09946 1.10227 1.11310 1.11779 Alpha virt. eigenvalues -- 1.12036 1.13140 1.13969 1.14742 1.15234 Alpha virt. eigenvalues -- 1.15624 1.15963 1.17020 1.18080 1.18239 Alpha virt. eigenvalues -- 1.18699 1.19238 1.19697 1.20300 1.21177 Alpha virt. eigenvalues -- 1.22463 1.23458 1.24090 1.24684 1.25347 Alpha virt. eigenvalues -- 1.25878 1.27028 1.27446 1.28135 1.28580 Alpha virt. eigenvalues -- 1.29702 1.30656 1.31081 1.31609 1.31976 Alpha virt. eigenvalues -- 1.33195 1.33676 1.34161 1.34507 1.35390 Alpha virt. eigenvalues -- 1.36002 1.36300 1.37838 1.38544 1.38802 Alpha virt. eigenvalues -- 1.40498 1.41084 1.41700 1.42360 1.42749 Alpha virt. eigenvalues -- 1.43216 1.44058 1.44579 1.45356 1.46084 Alpha virt. eigenvalues -- 1.46683 1.47791 1.48317 1.48893 1.49315 Alpha virt. eigenvalues -- 1.49593 1.50255 1.51590 1.52211 1.52867 Alpha virt. eigenvalues -- 1.53501 1.54709 1.55402 1.56012 1.56300 Alpha virt. eigenvalues -- 1.57187 1.57889 1.58376 1.58527 1.59392 Alpha virt. eigenvalues -- 1.59549 1.60772 1.62108 1.62228 1.62535 Alpha virt. eigenvalues -- 1.62883 1.63503 1.64066 1.64831 1.65851 Alpha virt. eigenvalues -- 1.66708 1.67261 1.67961 1.68716 1.69020 Alpha virt. eigenvalues -- 1.70369 1.70668 1.71830 1.72357 1.72798 Alpha virt. eigenvalues -- 1.73493 1.73871 1.74626 1.75124 1.75266 Alpha virt. eigenvalues -- 1.76309 1.76776 1.78011 1.78461 1.78826 Alpha virt. eigenvalues -- 1.80059 1.80277 1.81586 1.82360 1.82515 Alpha virt. eigenvalues -- 1.83551 1.84473 1.85224 1.85901 1.86594 Alpha virt. eigenvalues -- 1.87093 1.87924 1.89259 1.89922 1.90797 Alpha virt. eigenvalues -- 1.91826 1.92580 1.93192 1.93710 1.95116 Alpha virt. eigenvalues -- 1.95930 1.96395 1.97507 1.98123 1.98837 Alpha virt. eigenvalues -- 1.99759 2.01000 2.01562 2.02049 2.03915 Alpha virt. eigenvalues -- 2.04192 2.05750 2.06359 2.07259 2.07974 Alpha virt. eigenvalues -- 2.10008 2.10193 2.10426 2.12214 2.13507 Alpha virt. eigenvalues -- 2.13721 2.13985 2.14742 2.15266 2.16852 Alpha virt. eigenvalues -- 2.17559 2.18389 2.18742 2.19590 2.20840 Alpha virt. eigenvalues -- 2.21870 2.22520 2.22768 2.24219 2.25122 Alpha virt. eigenvalues -- 2.25894 2.27258 2.28110 2.28848 2.29523 Alpha virt. eigenvalues -- 2.30164 2.30847 2.32848 2.33727 2.34101 Alpha virt. eigenvalues -- 2.35098 2.36481 2.36792 2.37380 2.38658 Alpha virt. eigenvalues -- 2.41153 2.42225 2.42478 2.43790 2.44645 Alpha virt. eigenvalues -- 2.45816 2.47703 2.48570 2.49464 2.51544 Alpha virt. eigenvalues -- 2.53762 2.54448 2.55282 2.58332 2.59431 Alpha virt. eigenvalues -- 2.60359 2.61037 2.63254 2.63839 2.65520 Alpha virt. eigenvalues -- 2.66139 2.68674 2.69811 2.70742 2.72202 Alpha virt. eigenvalues -- 2.74328 2.76063 2.77696 2.78626 2.80493 Alpha virt. eigenvalues -- 2.82095 2.82739 2.85448 2.88387 2.89280 Alpha virt. eigenvalues -- 2.91462 2.94557 2.96230 2.97227 2.99776 Alpha virt. eigenvalues -- 3.01795 3.03517 3.05359 3.06861 3.08565 Alpha virt. eigenvalues -- 3.11211 3.11830 3.13780 3.15473 3.16197 Alpha virt. eigenvalues -- 3.18995 3.21479 3.23263 3.24245 3.27250 Alpha virt. eigenvalues -- 3.28374 3.28563 3.29439 3.31039 3.31281 Alpha virt. eigenvalues -- 3.32256 3.33085 3.34141 3.37272 3.37881 Alpha virt. eigenvalues -- 3.38508 3.41384 3.41794 3.43699 3.45172 Alpha virt. eigenvalues -- 3.46236 3.46773 3.48577 3.49115 3.49242 Alpha virt. eigenvalues -- 3.51288 3.51773 3.54466 3.54561 3.55482 Alpha virt. eigenvalues -- 3.56036 3.56931 3.58317 3.59589 3.60376 Alpha virt. eigenvalues -- 3.61689 3.62676 3.62915 3.65352 3.66545 Alpha virt. eigenvalues -- 3.67217 3.68411 3.69328 3.70399 3.70814 Alpha virt. eigenvalues -- 3.71256 3.71896 3.73359 3.73817 3.74968 Alpha virt. eigenvalues -- 3.75449 3.77066 3.77946 3.78735 3.80701 Alpha virt. eigenvalues -- 3.81454 3.82812 3.83734 3.83931 3.84820 Alpha virt. eigenvalues -- 3.87390 3.88182 3.89389 3.91480 3.92573 Alpha virt. eigenvalues -- 3.93510 3.94352 3.94949 3.97539 3.98689 Alpha virt. eigenvalues -- 3.99070 3.99478 4.01193 4.02043 4.03450 Alpha virt. eigenvalues -- 4.03707 4.05432 4.05756 4.07914 4.08771 Alpha virt. eigenvalues -- 4.10184 4.10569 4.11619 4.11938 4.13344 Alpha virt. eigenvalues -- 4.14085 4.15841 4.16948 4.18615 4.19014 Alpha virt. eigenvalues -- 4.20850 4.21116 4.23697 4.24121 4.25502 Alpha virt. eigenvalues -- 4.26118 4.28663 4.31350 4.32642 4.33860 Alpha virt. eigenvalues -- 4.35452 4.36009 4.37435 4.38441 4.40592 Alpha virt. eigenvalues -- 4.41671 4.43235 4.43980 4.45243 4.45892 Alpha virt. eigenvalues -- 4.47864 4.49548 4.49844 4.50451 4.51983 Alpha virt. eigenvalues -- 4.54418 4.55167 4.56366 4.59602 4.59946 Alpha virt. eigenvalues -- 4.61409 4.61732 4.62583 4.63934 4.64186 Alpha virt. eigenvalues -- 4.65685 4.67507 4.68330 4.69634 4.70708 Alpha virt. eigenvalues -- 4.71419 4.73123 4.75075 4.76654 4.78253 Alpha virt. eigenvalues -- 4.78815 4.79959 4.80880 4.82445 4.84056 Alpha virt. eigenvalues -- 4.85263 4.86914 4.90265 4.91630 4.92265 Alpha virt. eigenvalues -- 4.94866 4.96240 4.96800 4.98521 4.99182 Alpha virt. eigenvalues -- 5.03185 5.04331 5.04971 5.06045 5.06696 Alpha virt. eigenvalues -- 5.07880 5.08532 5.10049 5.11364 5.13865 Alpha virt. eigenvalues -- 5.14839 5.15011 5.16526 5.17031 5.17932 Alpha virt. eigenvalues -- 5.20113 5.22400 5.22868 5.24561 5.25363 Alpha virt. eigenvalues -- 5.27363 5.28477 5.28975 5.29429 5.30610 Alpha virt. eigenvalues -- 5.32997 5.34515 5.35094 5.38529 5.41394 Alpha virt. eigenvalues -- 5.43637 5.43927 5.46103 5.48023 5.50025 Alpha virt. eigenvalues -- 5.51796 5.53093 5.55008 5.55879 5.58863 Alpha virt. eigenvalues -- 5.61068 5.61384 5.63496 5.68650 5.69826 Alpha virt. eigenvalues -- 5.73444 5.73606 5.79120 5.81754 5.82939 Alpha virt. eigenvalues -- 5.85852 5.87199 5.90770 5.93638 5.95109 Alpha virt. eigenvalues -- 5.98688 5.98896 6.00440 6.02304 6.03803 Alpha virt. eigenvalues -- 6.05776 6.08276 6.09666 6.11445 6.14895 Alpha virt. eigenvalues -- 6.15915 6.21514 6.27111 6.28275 6.30686 Alpha virt. eigenvalues -- 6.31162 6.35321 6.41159 6.44103 6.48113 Alpha virt. eigenvalues -- 6.49445 6.50989 6.53114 6.56273 6.58894 Alpha virt. eigenvalues -- 6.60633 6.61466 6.64403 6.66401 6.67090 Alpha virt. eigenvalues -- 6.68399 6.71427 6.73618 6.75227 6.78706 Alpha virt. eigenvalues -- 6.79795 6.80418 6.82690 6.84043 6.86552 Alpha virt. eigenvalues -- 6.94897 6.97639 6.98056 7.03937 7.04933 Alpha virt. eigenvalues -- 7.06029 7.07526 7.08506 7.12575 7.15823 Alpha virt. eigenvalues -- 7.17856 7.24427 7.28153 7.32735 7.34517 Alpha virt. eigenvalues -- 7.38972 7.43606 7.46227 7.49416 7.52063 Alpha virt. eigenvalues -- 7.72256 7.77352 7.82555 7.91469 8.01847 Alpha virt. eigenvalues -- 8.23849 8.40000 8.44869 13.77597 15.79550 Alpha virt. eigenvalues -- 15.91005 16.17962 17.53301 17.76681 18.04957 Alpha virt. eigenvalues -- 18.21679 18.71689 19.73654 Beta occ. eigenvalues -- -19.37258 -19.31794 -19.31514 -19.30786 -10.37370 Beta occ. eigenvalues -- -10.35778 -10.29633 -10.29212 -10.29000 -10.27390 Beta occ. eigenvalues -- -1.28896 -1.23907 -1.02822 -0.97266 -0.88637 Beta occ. eigenvalues -- -0.87149 -0.81263 -0.78481 -0.70726 -0.68034 Beta occ. eigenvalues -- -0.62755 -0.61169 -0.59558 -0.57401 -0.55789 Beta occ. eigenvalues -- -0.54102 -0.53804 -0.50752 -0.50156 -0.49572 Beta occ. eigenvalues -- -0.49292 -0.47570 -0.46833 -0.44859 -0.44047 Beta occ. eigenvalues -- -0.42829 -0.42572 -0.38393 -0.36377 -0.35464 Beta virt. eigenvalues -- -0.04084 0.02655 0.03371 0.03724 0.04129 Beta virt. eigenvalues -- 0.05170 0.05379 0.05638 0.05782 0.06482 Beta virt. eigenvalues -- 0.07585 0.07736 0.07955 0.08772 0.09934 Beta virt. eigenvalues -- 0.10550 0.10704 0.11038 0.11197 0.11506 Beta virt. eigenvalues -- 0.12399 0.12554 0.13365 0.13567 0.14007 Beta virt. eigenvalues -- 0.14282 0.14520 0.14846 0.15113 0.15619 Beta virt. eigenvalues -- 0.16208 0.16981 0.17204 0.17581 0.17708 Beta virt. eigenvalues -- 0.19251 0.19427 0.19579 0.19938 0.20061 Beta virt. eigenvalues -- 0.21113 0.21384 0.22311 0.22536 0.22926 Beta virt. eigenvalues -- 0.23018 0.23763 0.24022 0.24209 0.24892 Beta virt. eigenvalues -- 0.25339 0.25748 0.25868 0.26432 0.27353 Beta virt. eigenvalues -- 0.27595 0.28202 0.28699 0.29045 0.29331 Beta virt. eigenvalues -- 0.30260 0.30358 0.30952 0.31620 0.31813 Beta virt. eigenvalues -- 0.32228 0.32936 0.33254 0.33421 0.34082 Beta virt. eigenvalues -- 0.34862 0.35348 0.35812 0.35997 0.36114 Beta virt. eigenvalues -- 0.37049 0.37443 0.37569 0.38108 0.38281 Beta virt. eigenvalues -- 0.38595 0.38891 0.39396 0.39797 0.40106 Beta virt. eigenvalues -- 0.40315 0.40931 0.41742 0.42030 0.42533 Beta virt. eigenvalues -- 0.42875 0.43456 0.43718 0.44003 0.45114 Beta virt. eigenvalues -- 0.45296 0.45617 0.45837 0.46510 0.46977 Beta virt. eigenvalues -- 0.47492 0.47883 0.48189 0.48762 0.49130 Beta virt. eigenvalues -- 0.49240 0.49687 0.49776 0.50200 0.51329 Beta virt. eigenvalues -- 0.51694 0.52085 0.52997 0.53375 0.53863 Beta virt. eigenvalues -- 0.54310 0.54733 0.55296 0.55369 0.56064 Beta virt. eigenvalues -- 0.56837 0.57234 0.57488 0.57949 0.58418 Beta virt. eigenvalues -- 0.59680 0.60087 0.60143 0.60622 0.61027 Beta virt. eigenvalues -- 0.61828 0.62276 0.62833 0.63357 0.63626 Beta virt. eigenvalues -- 0.65174 0.65329 0.65780 0.66542 0.67304 Beta virt. eigenvalues -- 0.67658 0.68682 0.69504 0.70401 0.70780 Beta virt. eigenvalues -- 0.71429 0.71770 0.72713 0.73718 0.74010 Beta virt. eigenvalues -- 0.74889 0.75281 0.75695 0.76104 0.76728 Beta virt. eigenvalues -- 0.77467 0.78035 0.78775 0.79120 0.80489 Beta virt. eigenvalues -- 0.80651 0.81629 0.82004 0.82366 0.82952 Beta virt. eigenvalues -- 0.83518 0.83792 0.84039 0.85371 0.85487 Beta virt. eigenvalues -- 0.86639 0.86809 0.87652 0.87866 0.88304 Beta virt. eigenvalues -- 0.88524 0.88914 0.89745 0.90538 0.91275 Beta virt. eigenvalues -- 0.91419 0.92119 0.92578 0.93534 0.94047 Beta virt. eigenvalues -- 0.94464 0.95339 0.95795 0.96162 0.96408 Beta virt. eigenvalues -- 0.97500 0.97942 0.98260 0.98735 0.99605 Beta virt. eigenvalues -- 1.00001 1.00322 1.00993 1.01575 1.02530 Beta virt. eigenvalues -- 1.02978 1.03200 1.04208 1.04354 1.05539 Beta virt. eigenvalues -- 1.05931 1.06410 1.07186 1.07644 1.08891 Beta virt. eigenvalues -- 1.09259 1.09600 1.10002 1.10263 1.11368 Beta virt. eigenvalues -- 1.11839 1.12079 1.13164 1.14022 1.14782 Beta virt. eigenvalues -- 1.15247 1.15655 1.15991 1.17046 1.18090 Beta virt. eigenvalues -- 1.18256 1.18713 1.19299 1.19704 1.20325 Beta virt. eigenvalues -- 1.21214 1.22497 1.23520 1.24125 1.24717 Beta virt. eigenvalues -- 1.25388 1.25900 1.27062 1.27592 1.28185 Beta virt. eigenvalues -- 1.28606 1.29726 1.30692 1.31180 1.31661 Beta virt. eigenvalues -- 1.32008 1.33229 1.33700 1.34207 1.34592 Beta virt. eigenvalues -- 1.35472 1.36019 1.36443 1.37875 1.38575 Beta virt. eigenvalues -- 1.38856 1.40534 1.41276 1.41757 1.42538 Beta virt. eigenvalues -- 1.42825 1.43478 1.44139 1.44730 1.45407 Beta virt. eigenvalues -- 1.46259 1.46770 1.47840 1.48356 1.49023 Beta virt. eigenvalues -- 1.49415 1.49628 1.50307 1.51698 1.52284 Beta virt. eigenvalues -- 1.52882 1.53589 1.54779 1.55464 1.56069 Beta virt. eigenvalues -- 1.56364 1.57209 1.58017 1.58472 1.58564 Beta virt. eigenvalues -- 1.59471 1.59611 1.60800 1.62147 1.62238 Beta virt. eigenvalues -- 1.62555 1.62899 1.63541 1.64113 1.64859 Beta virt. eigenvalues -- 1.65921 1.66738 1.67287 1.68077 1.68770 Beta virt. eigenvalues -- 1.69094 1.70478 1.70707 1.72038 1.72422 Beta virt. eigenvalues -- 1.72829 1.73585 1.74150 1.74713 1.75216 Beta virt. eigenvalues -- 1.75334 1.76380 1.76831 1.78124 1.78521 Beta virt. eigenvalues -- 1.78912 1.80086 1.80367 1.81701 1.82423 Beta virt. eigenvalues -- 1.82622 1.83670 1.84558 1.85312 1.85945 Beta virt. eigenvalues -- 1.86781 1.87162 1.88057 1.89286 1.89974 Beta virt. eigenvalues -- 1.90963 1.91992 1.92729 1.93358 1.93835 Beta virt. eigenvalues -- 1.95192 1.96004 1.96460 1.97577 1.98299 Beta virt. eigenvalues -- 1.99030 1.99988 2.01159 2.01696 2.02184 Beta virt. eigenvalues -- 2.04004 2.04247 2.05971 2.06473 2.07362 Beta virt. eigenvalues -- 2.08087 2.10123 2.10405 2.10615 2.12555 Beta virt. eigenvalues -- 2.13632 2.13828 2.14082 2.14879 2.15471 Beta virt. eigenvalues -- 2.17135 2.17656 2.18543 2.18999 2.19736 Beta virt. eigenvalues -- 2.21068 2.22334 2.22782 2.23321 2.24656 Beta virt. eigenvalues -- 2.25439 2.26274 2.27408 2.28429 2.29249 Beta virt. eigenvalues -- 2.29770 2.30552 2.31092 2.33019 2.34170 Beta virt. eigenvalues -- 2.34247 2.35347 2.36754 2.37169 2.37801 Beta virt. eigenvalues -- 2.38764 2.41478 2.42509 2.42650 2.43988 Beta virt. eigenvalues -- 2.44760 2.45960 2.47937 2.48672 2.49589 Beta virt. eigenvalues -- 2.51739 2.54089 2.54657 2.55518 2.58534 Beta virt. eigenvalues -- 2.59769 2.60763 2.61337 2.63460 2.63994 Beta virt. eigenvalues -- 2.65760 2.66326 2.68795 2.70026 2.70948 Beta virt. eigenvalues -- 2.72495 2.74543 2.76196 2.77815 2.78957 Beta virt. eigenvalues -- 2.80637 2.82260 2.82996 2.85638 2.88643 Beta virt. eigenvalues -- 2.89527 2.91770 2.94739 2.96386 2.97466 Beta virt. eigenvalues -- 3.00035 3.01951 3.03690 3.05575 3.07307 Beta virt. eigenvalues -- 3.08683 3.11463 3.11998 3.13862 3.15688 Beta virt. eigenvalues -- 3.16434 3.19087 3.21539 3.23363 3.24268 Beta virt. eigenvalues -- 3.27406 3.28510 3.28757 3.29500 3.31314 Beta virt. eigenvalues -- 3.31557 3.32551 3.33306 3.34370 3.37367 Beta virt. eigenvalues -- 3.37938 3.38717 3.41542 3.41992 3.43971 Beta virt. eigenvalues -- 3.45246 3.46371 3.46927 3.48638 3.49170 Beta virt. eigenvalues -- 3.49492 3.51331 3.51844 3.54506 3.54630 Beta virt. eigenvalues -- 3.55548 3.56100 3.57030 3.58451 3.59650 Beta virt. eigenvalues -- 3.60425 3.61737 3.62716 3.62959 3.65429 Beta virt. eigenvalues -- 3.66604 3.67280 3.68516 3.69406 3.70466 Beta virt. eigenvalues -- 3.70886 3.71311 3.71945 3.73446 3.73953 Beta virt. eigenvalues -- 3.75023 3.75497 3.77117 3.77972 3.78773 Beta virt. eigenvalues -- 3.80800 3.81509 3.82868 3.83766 3.83964 Beta virt. eigenvalues -- 3.84911 3.87419 3.88267 3.89513 3.91548 Beta virt. eigenvalues -- 3.92632 3.93586 3.94409 3.94980 3.97618 Beta virt. eigenvalues -- 3.98759 3.99163 3.99534 4.01270 4.02092 Beta virt. eigenvalues -- 4.03513 4.03739 4.05483 4.05818 4.08051 Beta virt. eigenvalues -- 4.08843 4.10244 4.10619 4.11713 4.11986 Beta virt. eigenvalues -- 4.13418 4.14150 4.15913 4.17028 4.18670 Beta virt. eigenvalues -- 4.19078 4.21059 4.21167 4.23725 4.24167 Beta virt. eigenvalues -- 4.25584 4.26261 4.28716 4.31613 4.32754 Beta virt. eigenvalues -- 4.33908 4.35592 4.36098 4.37708 4.38606 Beta virt. eigenvalues -- 4.40643 4.41869 4.43307 4.44100 4.45642 Beta virt. eigenvalues -- 4.46155 4.47981 4.49602 4.50039 4.50548 Beta virt. eigenvalues -- 4.52075 4.54650 4.55224 4.56403 4.59733 Beta virt. eigenvalues -- 4.60282 4.61470 4.61882 4.62698 4.64124 Beta virt. eigenvalues -- 4.64261 4.65857 4.67539 4.68865 4.69861 Beta virt. eigenvalues -- 4.70934 4.72016 4.73204 4.75170 4.77245 Beta virt. eigenvalues -- 4.78377 4.79060 4.80886 4.80975 4.83046 Beta virt. eigenvalues -- 4.84377 4.85506 4.87209 4.90477 4.91785 Beta virt. eigenvalues -- 4.92529 4.95025 4.96486 4.96934 4.98833 Beta virt. eigenvalues -- 4.99276 5.03252 5.04431 5.05030 5.06153 Beta virt. eigenvalues -- 5.06713 5.07931 5.08659 5.10079 5.11411 Beta virt. eigenvalues -- 5.13978 5.14863 5.15077 5.16633 5.17100 Beta virt. eigenvalues -- 5.17993 5.20230 5.22413 5.22897 5.24599 Beta virt. eigenvalues -- 5.25408 5.27477 5.28526 5.29049 5.29476 Beta virt. eigenvalues -- 5.30676 5.33076 5.34604 5.35185 5.38561 Beta virt. eigenvalues -- 5.41428 5.43697 5.44003 5.46128 5.48049 Beta virt. eigenvalues -- 5.50128 5.51853 5.53159 5.55042 5.55909 Beta virt. eigenvalues -- 5.58908 5.61101 5.61529 5.63547 5.68691 Beta virt. eigenvalues -- 5.69859 5.73480 5.73642 5.79290 5.81938 Beta virt. eigenvalues -- 5.83706 5.85969 5.87577 5.90834 5.93716 Beta virt. eigenvalues -- 5.95361 5.98745 5.98990 6.00604 6.02563 Beta virt. eigenvalues -- 6.04266 6.06219 6.08693 6.09864 6.12148 Beta virt. eigenvalues -- 6.15882 6.16948 6.21698 6.29006 6.29439 Beta virt. eigenvalues -- 6.33278 6.33793 6.37592 6.41277 6.44291 Beta virt. eigenvalues -- 6.48716 6.50186 6.53002 6.53425 6.56758 Beta virt. eigenvalues -- 6.59014 6.61126 6.62588 6.64973 6.67011 Beta virt. eigenvalues -- 6.68568 6.69499 6.72055 6.74459 6.76319 Beta virt. eigenvalues -- 6.79059 6.80544 6.82384 6.83262 6.88070 Beta virt. eigenvalues -- 6.89805 6.96250 6.98168 6.98330 7.04150 Beta virt. eigenvalues -- 7.05850 7.06855 7.08833 7.10862 7.13459 Beta virt. eigenvalues -- 7.16820 7.18977 7.26535 7.28733 7.33340 Beta virt. eigenvalues -- 7.36216 7.41152 7.44683 7.46781 7.50098 Beta virt. eigenvalues -- 7.54516 7.72411 7.77376 7.83435 7.91654 Beta virt. eigenvalues -- 8.03081 8.23860 8.40120 8.45788 13.80417 Beta virt. eigenvalues -- 15.79639 15.91084 16.19102 17.53304 17.76694 Beta virt. eigenvalues -- 18.04980 18.21705 18.71710 19.73686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.472219 0.409523 -0.012059 -0.047817 -0.021787 -0.119767 2 C 0.409523 7.420685 0.410574 0.561259 -0.957769 -0.102402 3 H -0.012059 0.410574 0.376965 0.010051 -0.004874 -0.006629 4 H -0.047817 0.561259 0.010051 0.488200 -0.203124 0.078448 5 C -0.021787 -0.957769 -0.004874 -0.203124 7.806976 -1.290013 6 C -0.119767 -0.102402 -0.006629 0.078448 -1.290013 7.948975 7 H -0.022402 0.015962 -0.007714 0.014743 -0.154041 -0.016017 8 C 0.030314 -0.027988 0.003710 -0.006452 0.273650 -0.376162 9 H -0.022216 -0.029138 -0.006330 0.000511 0.061662 -0.065149 10 H -0.004195 -0.010580 -0.001356 -0.000646 -0.012507 -0.055986 11 C -0.005723 -0.000808 0.000625 0.000530 -0.026020 0.011993 12 H -0.000487 0.001151 0.000027 0.000151 -0.001065 -0.008984 13 H 0.000052 0.002196 0.000418 -0.000123 0.004622 -0.018309 14 H 0.000489 0.002305 0.000004 0.000016 -0.004037 -0.002105 15 C 0.021810 -0.262324 -0.044811 -0.086865 -0.734507 -0.181984 16 H 0.005668 -0.014591 -0.006751 -0.007760 0.038997 -0.024692 17 H 0.001573 0.007000 -0.001729 -0.000008 -0.122702 -0.048166 18 H -0.005078 -0.085616 -0.001279 -0.017281 -0.041194 -0.001293 19 O 0.035154 0.080743 -0.002317 0.000716 -0.449226 0.030629 20 O -0.000703 0.017402 0.001855 0.022949 -0.308604 0.048903 21 O 0.010194 0.014902 0.003311 -0.005331 0.178252 -0.457246 22 O -0.000839 -0.000213 -0.000781 -0.000326 0.037657 -0.158702 23 H -0.000400 0.005467 0.000611 0.000002 0.004080 -0.003326 7 8 9 10 11 12 1 H -0.022402 0.030314 -0.022216 -0.004195 -0.005723 -0.000487 2 C 0.015962 -0.027988 -0.029138 -0.010580 -0.000808 0.001151 3 H -0.007714 0.003710 -0.006330 -0.001356 0.000625 0.000027 4 H 0.014743 -0.006452 0.000511 -0.000646 0.000530 0.000151 5 C -0.154041 0.273650 0.061662 -0.012507 -0.026020 -0.001065 6 C -0.016017 -0.376162 -0.065149 -0.055986 0.011993 -0.008984 7 H 0.975627 -0.192783 0.036466 0.022710 -0.035684 -0.004957 8 C -0.192783 6.261285 0.311744 0.421797 -0.106532 0.003395 9 H 0.036466 0.311744 0.492918 -0.046307 -0.065077 0.003609 10 H 0.022710 0.421797 -0.046307 0.486513 -0.049398 -0.016537 11 C -0.035684 -0.106532 -0.065077 -0.049398 6.205357 0.366625 12 H -0.004957 0.003395 0.003609 -0.016537 0.366625 0.333665 13 H -0.018324 0.029770 -0.004998 -0.004042 0.399378 0.013342 14 H -0.001504 -0.041841 -0.015609 0.008446 0.440228 -0.013356 15 C -0.123177 0.006010 0.004039 0.001845 -0.006255 -0.001127 16 H -0.036892 0.011970 0.000149 0.000630 -0.000438 -0.000101 17 H -0.007911 -0.000441 0.000491 0.001613 -0.001009 -0.000108 18 H -0.011788 0.000184 0.000883 -0.000927 0.000376 -0.000113 19 O 0.026342 -0.006571 -0.002923 -0.002686 -0.001836 0.002085 20 O -0.004070 -0.007689 -0.003783 0.001915 -0.001197 -0.000037 21 O 0.037198 -0.053145 -0.010603 -0.007130 0.006944 -0.001138 22 O -0.002341 -0.024900 0.011092 0.045877 0.008360 -0.005609 23 H -0.002072 -0.008030 0.002246 -0.008491 -0.000540 0.002767 13 14 15 16 17 18 1 H 0.000052 0.000489 0.021810 0.005668 0.001573 -0.005078 2 C 0.002196 0.002305 -0.262324 -0.014591 0.007000 -0.085616 3 H 0.000418 0.000004 -0.044811 -0.006751 -0.001729 -0.001279 4 H -0.000123 0.000016 -0.086865 -0.007760 -0.000008 -0.017281 5 C 0.004622 -0.004037 -0.734507 0.038997 -0.122702 -0.041194 6 C -0.018309 -0.002105 -0.181984 -0.024692 -0.048166 -0.001293 7 H -0.018324 -0.001504 -0.123177 -0.036892 -0.007911 -0.011788 8 C 0.029770 -0.041841 0.006010 0.011970 -0.000441 0.000184 9 H -0.004998 -0.015609 0.004039 0.000149 0.000491 0.000883 10 H -0.004042 0.008446 0.001845 0.000630 0.001613 -0.000927 11 C 0.399378 0.440228 -0.006255 -0.000438 -0.001009 0.000376 12 H 0.013342 -0.013356 -0.001127 -0.000101 -0.000108 -0.000113 13 H 0.361882 -0.001854 0.000752 0.000056 -0.000003 -0.000004 14 H -0.001854 0.373613 0.001041 -0.000003 0.000069 0.000065 15 C 0.000752 0.001041 7.438392 0.412356 0.489605 0.463214 16 H 0.000056 -0.000003 0.412356 0.405960 -0.002156 -0.008656 17 H -0.000003 0.000069 0.489605 -0.002156 0.406572 -0.024219 18 H -0.000004 0.000065 0.463214 -0.008656 -0.024219 0.424834 19 O 0.000153 -0.001070 0.145367 -0.008332 0.027472 -0.010239 20 O -0.000276 0.000061 0.050140 -0.001982 0.003221 0.018468 21 O -0.002102 0.004748 0.018451 -0.002449 -0.000427 0.007074 22 O -0.001789 0.001045 0.011450 0.002112 0.001198 -0.000506 23 H 0.000234 -0.000883 -0.007722 0.000562 0.003844 -0.001363 19 20 21 22 23 1 H 0.035154 -0.000703 0.010194 -0.000839 -0.000400 2 C 0.080743 0.017402 0.014902 -0.000213 0.005467 3 H -0.002317 0.001855 0.003311 -0.000781 0.000611 4 H 0.000716 0.022949 -0.005331 -0.000326 0.000002 5 C -0.449226 -0.308604 0.178252 0.037657 0.004080 6 C 0.030629 0.048903 -0.457246 -0.158702 -0.003326 7 H 0.026342 -0.004070 0.037198 -0.002341 -0.002072 8 C -0.006571 -0.007689 -0.053145 -0.024900 -0.008030 9 H -0.002923 -0.003783 -0.010603 0.011092 0.002246 10 H -0.002686 0.001915 -0.007130 0.045877 -0.008491 11 C -0.001836 -0.001197 0.006944 0.008360 -0.000540 12 H 0.002085 -0.000037 -0.001138 -0.005609 0.002767 13 H 0.000153 -0.000276 -0.002102 -0.001789 0.000234 14 H -0.001070 0.000061 0.004748 0.001045 -0.000883 15 C 0.145367 0.050140 0.018451 0.011450 -0.007722 16 H -0.008332 -0.001982 -0.002449 0.002112 0.000562 17 H 0.027472 0.003221 -0.000427 0.001198 0.003844 18 H -0.010239 0.018468 0.007074 -0.000506 -0.001363 19 O 8.703684 -0.301313 -0.018816 -0.005426 0.026516 20 O -0.301313 8.927093 -0.004282 0.000641 -0.003472 21 O -0.018816 -0.004282 9.056923 -0.254925 0.042618 22 O -0.005426 0.000641 -0.254925 8.558541 0.168954 23 H 0.026516 -0.003472 0.042618 0.168954 0.594816 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.012191 -0.023041 0.000651 -0.010927 0.009681 -0.001522 2 C -0.023041 -0.055953 0.008884 0.002615 0.029999 0.026317 3 H 0.000651 0.008884 -0.002988 0.001513 -0.005003 -0.000431 4 H -0.010927 0.002615 0.001513 0.013750 -0.004802 0.007912 5 C 0.009681 0.029999 -0.005003 -0.004802 -0.056310 -0.071674 6 C -0.001522 0.026317 -0.000431 0.007912 -0.071674 0.093746 7 H -0.003560 -0.000352 0.000575 0.002552 -0.034770 0.021016 8 C 0.004666 -0.007932 -0.000178 -0.003059 -0.003312 -0.011405 9 H 0.002430 0.002626 0.000008 -0.000285 -0.005832 -0.001487 10 H -0.002132 0.000537 0.000163 0.000200 0.002518 -0.005484 11 C -0.000185 0.001421 -0.000172 0.000333 -0.001936 0.006354 12 H -0.000055 -0.000067 -0.000025 0.000044 0.000258 0.000451 13 H 0.000108 0.000154 0.000000 -0.000018 0.000425 -0.000586 14 H -0.000155 -0.000267 0.000010 -0.000013 0.000030 0.001231 15 C 0.012355 0.043610 -0.002570 -0.009636 0.097552 -0.069776 16 H 0.000480 -0.006785 0.000448 -0.001829 -0.010842 0.001182 17 H -0.000512 0.002660 0.000129 0.001194 0.007036 0.009419 18 H 0.001908 0.005496 -0.000604 -0.003226 -0.001922 -0.013505 19 O 0.007327 -0.036008 -0.000021 -0.006895 0.052391 0.027258 20 O -0.009900 0.007826 0.000792 0.008847 -0.023104 0.000443 21 O 0.000971 -0.001998 -0.000197 -0.000692 0.011173 -0.009970 22 O -0.000266 0.000159 0.000027 0.000086 -0.002001 0.001253 23 H -0.000203 -0.000636 0.000001 0.000025 -0.002422 0.000955 7 8 9 10 11 12 1 H -0.003560 0.004666 0.002430 -0.002132 -0.000185 -0.000055 2 C -0.000352 -0.007932 0.002626 0.000537 0.001421 -0.000067 3 H 0.000575 -0.000178 0.000008 0.000163 -0.000172 -0.000025 4 H 0.002552 -0.003059 -0.000285 0.000200 0.000333 0.000044 5 C -0.034770 -0.003312 -0.005832 0.002518 -0.001936 0.000258 6 C 0.021016 -0.011405 -0.001487 -0.005484 0.006354 0.000451 7 H 0.029786 -0.005988 -0.001536 0.002336 -0.002609 -0.000930 8 C -0.005988 0.031658 -0.003824 0.003486 -0.014653 -0.002119 9 H -0.001536 -0.003824 0.008259 -0.009743 0.005949 0.001223 10 H 0.002336 0.003486 -0.009743 0.019173 -0.006870 -0.001749 11 C -0.002609 -0.014653 0.005949 -0.006870 0.011758 0.001886 12 H -0.000930 -0.002119 0.001223 -0.001749 0.001886 0.001393 13 H -0.000692 -0.001065 0.000605 -0.000815 0.001160 0.000827 14 H 0.000584 0.000736 -0.001333 0.002047 -0.001851 -0.001357 15 C -0.003291 0.010271 -0.000257 -0.000627 -0.001320 0.000041 16 H -0.002610 0.000604 0.000242 -0.000204 -0.000047 0.000014 17 H 0.005185 -0.001107 -0.000142 -0.000008 0.000044 0.000058 18 H -0.002677 0.001629 -0.000086 0.000151 -0.000115 -0.000028 19 O 0.001966 0.004964 0.002482 -0.002524 -0.000752 0.000015 20 O -0.000417 -0.002466 -0.001006 0.001321 0.000259 0.000037 21 O -0.006347 -0.000663 0.001687 -0.002850 0.001296 0.000171 22 O 0.001629 -0.000393 -0.000424 0.001483 -0.000280 -0.000229 23 H 0.000156 -0.000521 0.000153 -0.000269 0.000005 -0.000003 13 14 15 16 17 18 1 H 0.000108 -0.000155 0.012355 0.000480 -0.000512 0.001908 2 C 0.000154 -0.000267 0.043610 -0.006785 0.002660 0.005496 3 H 0.000000 0.000010 -0.002570 0.000448 0.000129 -0.000604 4 H -0.000018 -0.000013 -0.009636 -0.001829 0.001194 -0.003226 5 C 0.000425 0.000030 0.097552 -0.010842 0.007036 -0.001922 6 C -0.000586 0.001231 -0.069776 0.001182 0.009419 -0.013505 7 H -0.000692 0.000584 -0.003291 -0.002610 0.005185 -0.002677 8 C -0.001065 0.000736 0.010271 0.000604 -0.001107 0.001629 9 H 0.000605 -0.001333 -0.000257 0.000242 -0.000142 -0.000086 10 H -0.000815 0.002047 -0.000627 -0.000204 -0.000008 0.000151 11 C 0.001160 -0.001851 -0.001320 -0.000047 0.000044 -0.000115 12 H 0.000827 -0.001357 0.000041 0.000014 0.000058 -0.000028 13 H 0.000432 -0.000553 -0.000107 0.000010 -0.000045 0.000014 14 H -0.000553 0.001340 -0.000053 -0.000024 -0.000008 0.000011 15 C -0.000107 -0.000053 -0.044762 0.018126 -0.024103 0.009127 16 H 0.000010 -0.000024 0.018126 -0.002512 -0.000760 0.003464 17 H -0.000045 -0.000008 -0.024103 -0.000760 0.007841 -0.006179 18 H 0.000014 0.000011 0.009127 0.003464 -0.006179 0.005177 19 O 0.000024 -0.000157 -0.047522 0.000604 0.007022 -0.009574 20 O -0.000044 0.000047 0.006722 0.001423 -0.005279 0.007803 21 O 0.000264 -0.000295 0.006816 0.000723 -0.001978 0.001130 22 O -0.000152 0.000144 -0.001181 -0.000238 0.000619 -0.000121 23 H 0.000027 -0.000015 0.001827 -0.000081 0.000550 -0.000075 19 20 21 22 23 1 H 0.007327 -0.009900 0.000971 -0.000266 -0.000203 2 C -0.036008 0.007826 -0.001998 0.000159 -0.000636 3 H -0.000021 0.000792 -0.000197 0.000027 0.000001 4 H -0.006895 0.008847 -0.000692 0.000086 0.000025 5 C 0.052391 -0.023104 0.011173 -0.002001 -0.002422 6 C 0.027258 0.000443 -0.009970 0.001253 0.000955 7 H 0.001966 -0.000417 -0.006347 0.001629 0.000156 8 C 0.004964 -0.002466 -0.000663 -0.000393 -0.000521 9 H 0.002482 -0.001006 0.001687 -0.000424 0.000153 10 H -0.002524 0.001321 -0.002850 0.001483 -0.000269 11 C -0.000752 0.000259 0.001296 -0.000280 0.000005 12 H 0.000015 0.000037 0.000171 -0.000229 -0.000003 13 H 0.000024 -0.000044 0.000264 -0.000152 0.000027 14 H -0.000157 0.000047 -0.000295 0.000144 -0.000015 15 C -0.047522 0.006722 0.006816 -0.001181 0.001827 16 H 0.000604 0.001423 0.000723 -0.000238 -0.000081 17 H 0.007022 -0.005279 -0.001978 0.000619 0.000550 18 H -0.009574 0.007803 0.001130 -0.000121 -0.000075 19 O 0.445251 -0.170208 -0.002898 0.001968 0.003907 20 O -0.170208 0.897471 0.000813 -0.000591 -0.000910 21 O -0.002898 0.000813 0.004593 -0.002510 0.000192 22 O 0.001968 -0.000591 -0.002510 0.003814 -0.000693 23 H 0.003907 -0.000910 0.000192 -0.000693 0.000034 Mulliken charges and spin densities: 1 2 1 H 0.276476 0.000312 2 C -1.457740 -0.000735 3 H 0.288480 0.001013 4 H 0.198153 -0.002310 5 C 1.925573 -0.012868 6 C 0.817983 0.011695 7 H 0.512628 0.000005 8 C -0.501293 -0.000673 9 H 0.346323 -0.000290 10 H 0.229442 0.000143 11 C -1.139898 -0.000325 12 H 0.326804 -0.000145 13 H 0.238970 -0.000027 14 H 0.250132 0.000100 15 C -1.615701 0.001244 16 H 0.236344 0.001390 17 H 0.266222 0.001637 18 H 0.294458 -0.002200 19 O -0.268107 0.278619 20 O -0.455239 0.719880 21 O -0.563021 -0.000570 22 O -0.390570 0.002102 23 H 0.183581 0.002004 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.694630 -0.001719 5 C 1.925573 -0.012868 6 C 1.330611 0.011699 8 C 0.074472 -0.000821 11 C -0.323992 -0.000398 15 C -0.818677 0.002071 19 O -0.268107 0.278619 20 O -0.455239 0.719880 21 O -0.563021 -0.000570 22 O -0.206989 0.004105 APT charges: 1 1 H 0.012980 2 C -0.039909 3 H 0.020570 4 H 0.016240 5 C 0.383485 6 C 0.383713 7 H -0.026177 8 C 0.030266 9 H -0.015690 10 H -0.000705 11 C 0.063845 12 H 0.013088 13 H -0.021117 14 H -0.024303 15 C -0.050117 16 H 0.016671 17 H 0.024867 18 H 0.014680 19 O -0.357635 20 O -0.097679 21 O -0.337301 22 O -0.278290 23 H 0.268518 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.009881 5 C 0.383485 6 C 0.357536 8 C 0.013870 11 C 0.031513 15 C 0.006101 19 O -0.357635 20 O -0.097679 21 O -0.337301 22 O -0.009772 Electronic spatial extent (au): = 1546.0345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4602 Y= 2.6054 Z= 1.1770 Tot= 2.8957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3413 YY= -60.3879 ZZ= -61.9395 XY= 2.3110 XZ= -4.4984 YZ= 1.2828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4517 YY= 2.5017 ZZ= 0.9501 XY= 2.3110 XZ= -4.4984 YZ= 1.2828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1069 YYY= -13.4990 ZZZ= -2.5622 XYY= -9.1670 XXY= 4.9390 XXZ= 5.3588 XZZ= 1.7025 YZZ= -0.5179 YYZ= -4.9409 XYZ= 3.1739 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1171.1930 YYYY= -483.1746 ZZZZ= -331.0816 XXXY= -9.0935 XXXZ= -6.6435 YYYX= 6.2994 YYYZ= 11.2815 ZZZX= 7.3753 ZZZY= 6.8809 XXYY= -283.6727 XXZZ= -257.5057 YYZZ= -133.1316 XXYZ= -6.2248 YYXZ= 2.6133 ZZXY= -2.2252 N-N= 6.198278053641D+02 E-N=-2.497294752384D+03 KE= 5.340789549681D+02 Exact polarizability: 103.941 1.336 89.548 1.170 2.700 86.436 Approx polarizability: 102.627 -0.070 97.342 3.886 5.643 99.583 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.10860 -0.39558 -0.36979 2 C(13) 0.00269 3.02612 1.07980 1.00941 3 H(1) -0.00046 -2.07512 -0.74046 -0.69219 4 H(1) -0.00001 -0.05798 -0.02069 -0.01934 5 C(13) -0.00893 -10.03346 -3.58019 -3.34680 6 C(13) -0.00049 -0.55385 -0.19763 -0.18474 7 H(1) -0.00034 -1.50827 -0.53819 -0.50310 8 C(13) 0.00007 0.08251 0.02944 0.02752 9 H(1) 0.00000 -0.01721 -0.00614 -0.00574 10 H(1) 0.00019 0.84227 0.30054 0.28095 11 C(13) 0.00005 0.05437 0.01940 0.01814 12 H(1) 0.00001 0.03018 0.01077 0.01007 13 H(1) 0.00004 0.17800 0.06352 0.05938 14 H(1) 0.00000 -0.01412 -0.00504 -0.00471 15 C(13) 0.00341 3.82882 1.36622 1.27716 16 H(1) -0.00030 -1.33399 -0.47600 -0.44497 17 H(1) -0.00023 -1.03570 -0.36956 -0.34547 18 H(1) -0.00016 -0.69962 -0.24964 -0.23337 19 O(17) 0.03927 -23.80378 -8.49378 -7.94009 20 O(17) 0.03937 -23.86750 -8.51652 -7.96134 21 O(17) -0.00021 0.12995 0.04637 0.04335 22 O(17) -0.00037 0.22614 0.08069 0.07543 23 H(1) -0.00011 -0.46955 -0.16755 -0.15662 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004208 0.009849 -0.005641 2 Atom -0.007038 0.016467 -0.009429 3 Atom -0.002559 0.002765 -0.000207 4 Atom -0.005226 0.008120 -0.002894 5 Atom -0.004446 -0.002431 0.006877 6 Atom 0.002841 -0.003051 0.000210 7 Atom 0.000776 -0.001553 0.000777 8 Atom 0.003925 -0.001949 -0.001976 9 Atom 0.001765 0.000540 -0.002305 10 Atom 0.007261 -0.003352 -0.003909 11 Atom 0.002042 -0.000949 -0.001093 12 Atom 0.001969 -0.001000 -0.000969 13 Atom 0.001106 -0.000579 -0.000527 14 Atom 0.001345 -0.000554 -0.000791 15 Atom 0.000734 -0.014742 0.014008 16 Atom -0.002901 -0.002501 0.005402 17 Atom -0.004865 -0.003266 0.008131 18 Atom -0.004892 -0.008842 0.013734 19 Atom -0.750315 0.655114 0.095201 20 Atom -1.372785 1.222334 0.150451 21 Atom 0.004295 -0.003700 -0.000596 22 Atom 0.010347 -0.004081 -0.006266 23 Atom 0.006500 0.000943 -0.007443 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004847 0.000410 0.001141 2 Atom -0.006530 0.002933 0.006526 3 Atom 0.001484 0.001563 0.004226 4 Atom -0.002185 -0.001059 0.008577 5 Atom 0.004270 0.006087 0.008865 6 Atom 0.003532 0.006016 0.002450 7 Atom 0.001656 0.003177 0.001441 8 Atom 0.003409 0.001792 0.001286 9 Atom 0.003318 0.000742 0.000606 10 Atom 0.003642 -0.001652 -0.000512 11 Atom 0.000889 0.000692 0.000161 12 Atom 0.000114 0.000508 -0.000002 13 Atom 0.000650 0.000717 0.000246 14 Atom 0.000717 0.000038 0.000002 15 Atom 0.004820 -0.012972 -0.001601 16 Atom 0.000766 0.000796 0.002952 17 Atom -0.000703 0.002007 -0.004178 18 Atom -0.000634 -0.004318 0.002867 19 Atom 0.372753 -0.276967 -1.095310 20 Atom 0.669510 -0.536226 -2.123147 21 Atom -0.001072 0.005492 -0.000862 22 Atom -0.004321 0.000284 -0.000326 23 Atom -0.010413 0.001930 -0.001372 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -3.081 -1.099 -1.028 -0.6570 0.1499 0.7389 1 H(1) Bbb -0.0057 -3.025 -1.079 -1.009 0.6930 -0.2657 0.6701 Bcc 0.0114 6.106 2.179 2.037 0.2968 0.9523 0.0707 Baa -0.0141 -1.894 -0.676 -0.632 -0.5803 -0.2866 0.7623 2 C(13) Bbb -0.0052 -0.692 -0.247 -0.231 0.7853 0.0509 0.6170 Bcc 0.0193 2.586 0.923 0.863 -0.2156 0.9567 0.1955 Baa -0.0035 -1.892 -0.675 -0.631 -0.6300 -0.3244 0.7056 3 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 0.7407 -0.5241 0.4204 Bcc 0.0063 3.344 1.193 1.115 0.2334 0.7875 0.5705 Baa -0.0076 -4.048 -1.444 -1.350 -0.0569 -0.4846 0.8729 4 H(1) Bbb -0.0055 -2.956 -1.055 -0.986 0.9897 0.0873 0.1130 Bcc 0.0131 7.003 2.499 2.336 -0.1310 0.8704 0.4746 Baa -0.0081 -1.083 -0.386 -0.361 -0.4764 0.8276 -0.2969 5 C(13) Bbb -0.0070 -0.938 -0.335 -0.313 0.8041 0.2735 -0.5279 Bcc 0.0151 2.021 0.721 0.674 0.3557 0.4902 0.7958 Baa -0.0049 -0.656 -0.234 -0.219 0.6382 -0.6212 -0.4548 6 C(13) Bbb -0.0043 -0.577 -0.206 -0.193 0.2136 0.7104 -0.6706 Bcc 0.0092 1.233 0.440 0.411 0.7397 0.3308 0.5860 Baa -0.0025 -1.339 -0.478 -0.446 0.7018 -0.5685 -0.4292 7 H(1) Bbb -0.0022 -1.179 -0.421 -0.393 0.2352 0.7537 -0.6138 Bcc 0.0047 2.517 0.898 0.840 0.6724 0.3298 0.6626 Baa -0.0037 -0.492 -0.175 -0.164 -0.3184 0.8860 -0.3372 8 C(13) Bbb -0.0024 -0.323 -0.115 -0.108 -0.3698 0.2114 0.9047 Bcc 0.0061 0.815 0.291 0.272 0.8729 0.4127 0.2603 Baa -0.0024 -1.300 -0.464 -0.434 -0.1310 -0.0555 0.9898 9 H(1) Bbb -0.0022 -1.185 -0.423 -0.395 -0.6347 0.7717 -0.0408 Bcc 0.0047 2.486 0.887 0.829 0.7615 0.6336 0.1363 Baa -0.0045 -2.391 -0.853 -0.798 -0.2964 0.9551 -0.0013 10 H(1) Bbb -0.0041 -2.213 -0.790 -0.738 0.1301 0.0418 0.9906 Bcc 0.0086 4.604 1.643 1.536 0.9462 0.2935 -0.1366 Baa -0.0012 -0.168 -0.060 -0.056 -0.2872 0.3776 0.8803 11 C(13) Bbb -0.0012 -0.158 -0.057 -0.053 -0.1527 0.8892 -0.4312 Bcc 0.0024 0.326 0.116 0.109 0.9456 0.2583 0.1977 Baa -0.0011 -0.567 -0.202 -0.189 -0.1679 0.3341 0.9275 12 H(1) Bbb -0.0010 -0.532 -0.190 -0.177 0.0214 0.9418 -0.3354 Bcc 0.0021 1.098 0.392 0.366 0.9856 0.0365 0.1652 Baa -0.0008 -0.427 -0.153 -0.143 -0.1594 0.9046 -0.3954 13 H(1) Bbb -0.0008 -0.425 -0.152 -0.142 -0.4241 0.2989 0.8548 Bcc 0.0016 0.853 0.304 0.284 0.8915 0.3040 0.3360 Baa -0.0008 -0.429 -0.153 -0.143 -0.2530 0.7242 0.6415 14 H(1) Bbb -0.0008 -0.418 -0.149 -0.139 0.1928 -0.6121 0.7670 Bcc 0.0016 0.846 0.302 0.282 0.9481 0.3178 0.0153 Baa -0.0163 -2.189 -0.781 -0.730 -0.3369 0.9368 -0.0947 15 C(13) Bbb -0.0060 -0.810 -0.289 -0.270 0.7790 0.3338 0.5308 Bcc 0.0224 2.999 1.070 1.001 -0.5288 -0.1051 0.8422 Baa -0.0038 -2.014 -0.719 -0.672 -0.5226 0.8238 -0.2197 16 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 0.8460 0.4690 -0.2536 Bcc 0.0065 3.463 1.236 1.155 0.1059 0.3184 0.9420 Baa -0.0052 -2.762 -0.985 -0.921 0.9865 0.1201 -0.1111 17 H(1) Bbb -0.0046 -2.470 -0.881 -0.824 -0.0787 0.9437 0.3213 Bcc 0.0098 5.232 1.867 1.745 0.1434 -0.3083 0.9404 Baa -0.0092 -4.910 -1.752 -1.638 0.0267 0.9925 -0.1190 18 H(1) Bbb -0.0058 -3.118 -1.113 -1.040 0.9765 -0.0005 0.2154 Bcc 0.0150 8.029 2.865 2.678 -0.2138 0.1220 0.9692 Baa -0.8432 61.013 21.771 20.352 0.9751 -0.2194 0.0317 19 O(17) Bbb -0.7543 54.581 19.476 18.206 0.1073 0.5922 0.7986 Bcc 1.5975 -115.594 -41.247 -38.558 0.1940 0.7753 -0.6010 Baa -1.5427 111.628 39.832 37.235 0.9429 0.0266 0.3320 20 O(17) Bbb -1.5001 108.543 38.731 36.206 -0.2731 0.6325 0.7248 Bcc 3.0427 -220.171 -78.562 -73.441 0.1907 0.7741 -0.6036 Baa -0.0042 0.305 0.109 0.102 -0.4733 0.3602 0.8039 21 O(17) Bbb -0.0038 0.275 0.098 0.092 0.2885 0.9256 -0.2449 Bcc 0.0080 -0.580 -0.207 -0.194 0.8323 -0.1160 0.5421 Baa -0.0063 0.458 0.163 0.153 0.0401 0.2187 0.9750 22 O(17) Bbb -0.0052 0.378 0.135 0.126 0.2645 0.9386 -0.2214 Bcc 0.0115 -0.836 -0.298 -0.279 0.9635 -0.2668 0.0202 Baa -0.0077 -4.112 -1.467 -1.372 -0.1640 -0.0412 0.9856 23 H(1) Bbb -0.0070 -3.759 -1.341 -1.254 0.5923 0.7948 0.1318 Bcc 0.0148 7.871 2.808 2.625 0.7888 -0.6054 0.1060 --------------------------------------------------------------------------------- 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 --- -15.4609 -10.5486 -5.6654 -0.0007 0.0007 0.0008 Low frequencies --- 53.0294 103.2920 105.8195 Diagonal vibrational polarizability: 12.3364670 57.9490664 12.9326041 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 -- 52.9704 103.2721 105.8135 Red. masses -- 4.3098 2.2708 5.6615 Frc consts -- 0.0071 0.0143 0.0373 IR Inten -- 2.0005 0.7738 0.4270 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.11 -0.20 -0.03 0.00 -0.03 0.19 0.27 0.23 2 6 0.05 0.01 -0.17 0.04 0.01 0.00 0.00 0.08 0.08 3 1 0.06 0.08 -0.23 0.12 0.00 -0.02 -0.25 -0.02 0.27 4 1 0.05 0.04 -0.19 0.04 0.04 0.09 0.00 -0.01 -0.17 5 6 0.00 0.03 -0.01 0.02 -0.01 -0.03 0.02 0.06 -0.06 6 6 0.00 -0.03 0.01 0.02 -0.03 -0.07 0.01 0.05 -0.02 7 1 -0.01 -0.13 0.07 0.03 -0.01 -0.08 -0.01 0.06 -0.02 8 6 0.05 0.07 0.11 0.04 -0.08 -0.08 0.07 0.02 0.00 9 1 0.08 0.08 0.22 -0.10 -0.13 -0.30 0.13 0.03 0.01 10 1 0.08 0.19 0.05 0.22 -0.29 -0.02 0.06 0.05 -0.01 11 6 0.04 0.00 0.16 0.02 0.19 0.14 0.05 -0.09 0.03 12 1 0.01 -0.01 0.05 0.16 0.23 0.46 -0.02 -0.12 0.00 13 1 0.00 -0.12 0.22 -0.17 0.48 0.06 0.06 -0.15 0.06 14 1 0.08 0.08 0.25 0.05 0.07 0.08 0.11 -0.10 0.07 15 6 -0.02 0.18 0.06 0.05 0.00 -0.01 0.00 -0.08 -0.14 16 1 -0.03 0.30 -0.02 0.11 -0.02 0.00 0.10 -0.25 -0.04 17 1 -0.01 0.21 0.19 0.02 -0.01 -0.04 -0.07 -0.15 -0.33 18 1 -0.01 0.14 0.05 0.04 0.04 0.04 -0.01 0.05 -0.10 19 8 -0.03 -0.09 0.08 -0.05 0.02 -0.03 0.06 0.23 -0.19 20 8 -0.04 -0.16 0.13 -0.08 0.03 0.05 -0.07 -0.31 0.23 21 8 -0.06 -0.08 -0.13 0.01 -0.03 -0.02 -0.02 0.06 0.02 22 8 0.01 0.07 -0.22 -0.03 -0.08 0.00 -0.08 0.01 0.03 23 1 0.02 0.15 -0.31 -0.04 -0.11 0.05 -0.10 0.06 0.04 4 5 6 A A A Frequencies -- 151.0622 177.7600 200.3115 Red. masses -- 5.5485 2.6970 1.8978 Frc consts -- 0.0746 0.0502 0.0449 IR Inten -- 14.5787 2.5403 0.1796 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.04 0.01 0.08 0.08 0.08 0.04 -0.08 -0.09 2 6 0.03 0.04 0.01 0.04 0.06 0.06 0.12 0.02 -0.02 3 1 0.08 -0.01 0.02 0.03 0.04 0.09 0.30 0.02 -0.11 4 1 0.03 0.10 0.03 0.05 0.09 0.03 0.12 0.14 0.12 5 6 -0.05 -0.01 -0.04 0.00 0.04 0.06 0.02 -0.02 -0.01 6 6 -0.05 -0.03 -0.03 -0.01 -0.04 0.06 0.01 -0.06 0.03 7 1 -0.07 0.00 -0.05 0.06 -0.08 0.07 -0.02 -0.08 0.05 8 6 -0.01 -0.07 -0.02 -0.07 -0.08 0.00 -0.04 0.04 0.05 9 1 0.02 -0.06 -0.03 -0.14 -0.10 -0.08 -0.09 0.03 0.17 10 1 -0.01 -0.07 -0.03 -0.10 -0.17 0.05 -0.08 0.13 0.02 11 6 -0.02 -0.11 0.02 -0.05 0.07 -0.10 -0.01 0.12 -0.08 12 1 -0.04 -0.11 -0.02 -0.01 0.08 0.26 0.13 0.16 -0.48 13 1 -0.05 -0.15 0.04 0.04 0.46 -0.29 -0.01 -0.22 0.07 14 1 0.01 -0.08 0.06 -0.14 -0.20 -0.37 -0.13 0.48 0.09 15 6 -0.07 0.02 -0.04 -0.10 0.07 0.00 -0.08 0.01 -0.06 16 1 0.03 -0.04 -0.01 -0.18 0.09 0.00 -0.15 0.04 -0.07 17 1 -0.16 -0.03 -0.10 -0.14 0.07 0.05 -0.10 0.02 0.00 18 1 -0.08 0.13 0.00 -0.08 0.08 -0.09 -0.06 0.01 -0.15 19 8 -0.13 0.05 -0.05 0.10 0.07 0.02 0.00 0.02 -0.04 20 8 -0.18 0.07 0.08 0.11 -0.09 -0.01 -0.03 -0.01 0.04 21 8 -0.04 -0.03 0.01 -0.11 -0.10 -0.01 0.04 -0.05 0.03 22 8 0.45 0.08 0.04 0.07 -0.01 -0.04 -0.02 -0.08 0.04 23 1 0.59 -0.43 0.02 0.10 0.10 -0.24 -0.02 -0.16 0.13 7 8 9 A A A Frequencies -- 221.1497 236.0805 248.2858 Red. masses -- 1.0943 1.6870 1.1040 Frc consts -- 0.0315 0.0554 0.0401 IR Inten -- 0.2325 1.6025 2.0796 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 -0.11 -0.14 -0.10 0.10 0.08 -0.29 -0.15 -0.19 2 6 -0.01 0.01 0.03 -0.07 0.03 0.06 0.02 0.02 0.00 3 1 0.31 0.06 -0.16 -0.11 0.01 0.09 0.39 0.08 -0.22 4 1 -0.02 0.09 0.39 -0.07 -0.03 0.07 0.01 0.14 0.39 5 6 0.00 0.00 0.00 -0.01 0.04 0.01 -0.01 0.00 0.00 6 6 0.00 0.01 -0.01 -0.01 0.01 -0.05 -0.01 0.02 0.00 7 1 -0.01 0.02 -0.01 0.06 0.03 -0.08 -0.01 0.03 -0.01 8 6 0.01 0.00 -0.01 0.00 -0.07 -0.08 -0.02 0.00 -0.01 9 1 0.02 0.00 -0.03 -0.04 -0.08 -0.17 -0.01 0.00 -0.02 10 1 0.01 -0.02 0.00 0.06 -0.15 -0.06 -0.01 -0.01 -0.01 11 6 0.00 -0.04 0.02 -0.02 0.00 0.04 -0.02 -0.02 0.02 12 1 -0.05 -0.06 0.10 0.11 0.04 -0.38 -0.04 -0.03 0.00 13 1 0.00 0.01 -0.01 -0.21 -0.41 0.26 -0.04 -0.05 0.03 14 1 0.03 -0.13 -0.01 0.00 0.42 0.35 0.00 -0.01 0.04 15 6 0.00 -0.02 -0.01 0.05 0.05 0.06 0.02 -0.02 0.00 16 1 -0.36 0.21 -0.12 0.01 0.13 0.01 0.33 -0.24 0.10 17 1 0.28 0.14 0.25 0.13 0.09 0.12 -0.21 -0.16 -0.26 18 1 0.05 -0.40 -0.20 0.05 -0.04 0.07 -0.03 0.30 0.17 19 8 0.01 0.03 -0.02 0.04 0.04 0.02 0.02 -0.01 0.01 20 8 -0.01 -0.02 0.01 0.06 -0.04 -0.04 0.03 -0.03 -0.01 21 8 0.01 0.02 0.00 -0.07 -0.02 -0.03 -0.03 0.01 0.00 22 8 0.00 0.02 0.00 0.03 -0.05 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.02 0.05 0.03 -0.11 0.00 0.12 -0.08 10 11 12 A A A Frequencies -- 293.0856 308.2646 333.3918 Red. masses -- 3.1557 1.7301 2.1888 Frc consts -- 0.1597 0.0969 0.1433 IR Inten -- 9.3823 31.3057 48.6218 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.08 -0.17 0.09 -0.06 -0.03 0.13 0.17 0.18 2 6 -0.15 -0.03 -0.08 0.03 -0.02 -0.04 0.08 0.04 0.12 3 1 -0.13 0.09 -0.20 0.00 0.00 -0.04 0.14 -0.12 0.23 4 1 -0.16 -0.15 0.05 0.03 -0.01 -0.10 0.08 0.16 0.13 5 6 0.01 0.03 -0.04 0.01 -0.01 0.02 -0.03 -0.01 -0.03 6 6 0.01 -0.01 0.02 0.02 0.01 0.04 0.00 0.00 -0.06 7 1 -0.02 -0.09 0.06 0.02 0.07 0.00 -0.05 0.01 -0.05 8 6 0.07 0.07 0.11 0.04 -0.10 -0.03 0.03 0.08 0.00 9 1 0.05 0.08 0.28 0.00 -0.12 -0.17 0.06 0.10 0.11 10 1 0.01 0.23 0.05 0.07 -0.23 0.02 0.03 0.21 -0.06 11 6 0.11 0.06 -0.08 0.05 0.02 -0.03 0.02 0.01 0.00 12 1 0.10 0.06 -0.07 0.17 0.06 -0.16 -0.05 -0.02 0.06 13 1 0.29 0.13 -0.15 0.01 -0.08 0.02 0.06 0.05 -0.03 14 1 -0.01 0.00 -0.22 -0.01 0.19 0.04 0.06 -0.08 -0.04 15 6 0.14 -0.02 0.02 -0.03 -0.08 -0.05 0.00 0.04 0.02 16 1 0.19 -0.01 0.00 -0.17 -0.11 -0.01 0.00 0.11 -0.03 17 1 0.24 0.01 -0.02 0.02 -0.06 -0.07 0.01 0.06 0.08 18 1 0.12 -0.10 0.13 -0.01 -0.15 -0.16 0.00 0.02 0.03 19 8 0.00 0.06 -0.05 -0.02 -0.03 0.02 -0.09 -0.07 -0.01 20 8 -0.03 0.05 0.03 -0.03 0.05 0.05 -0.07 -0.08 -0.11 21 8 -0.18 -0.09 0.02 -0.05 0.01 0.06 0.02 0.03 0.00 22 8 0.04 -0.11 0.08 -0.01 0.11 0.00 0.03 -0.08 0.07 23 1 0.08 0.14 -0.27 -0.02 0.67 -0.41 0.01 0.62 -0.42 13 14 15 A A A Frequencies -- 340.7409 358.3777 379.0355 Red. masses -- 2.5933 3.2236 3.4258 Frc consts -- 0.1774 0.2439 0.2900 IR Inten -- 5.3325 27.6094 8.9911 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 0.08 0.06 0.22 0.05 0.09 0.20 0.13 0.09 2 6 -0.13 0.00 0.10 0.13 0.02 0.04 0.08 0.09 0.03 3 1 -0.03 -0.03 0.09 0.17 -0.09 0.11 0.10 -0.02 0.11 4 1 -0.14 -0.05 0.30 0.13 0.16 -0.01 0.09 0.21 -0.04 5 6 -0.02 0.01 0.00 -0.02 -0.03 -0.04 0.01 0.06 -0.01 6 6 0.04 0.01 0.00 -0.04 -0.02 0.04 -0.02 0.08 -0.09 7 1 0.02 0.00 0.00 -0.11 0.02 0.04 0.03 0.05 -0.08 8 6 0.15 -0.03 0.01 0.01 -0.07 0.06 0.03 0.10 -0.06 9 1 0.13 -0.04 -0.06 0.00 -0.08 0.02 0.09 0.12 0.01 10 1 0.18 -0.08 0.03 0.00 -0.10 0.07 0.04 0.18 -0.10 11 6 0.20 0.03 -0.05 0.04 0.03 -0.04 0.02 0.02 0.00 12 1 0.28 0.05 -0.12 0.16 0.07 -0.10 -0.05 0.00 0.03 13 1 0.26 0.02 -0.06 0.10 0.04 -0.06 0.00 0.01 0.01 14 1 0.10 0.10 -0.09 -0.08 0.11 -0.09 0.09 -0.03 0.03 15 6 -0.15 0.07 -0.04 0.15 -0.01 0.08 0.00 -0.13 -0.11 16 1 -0.13 0.02 -0.01 0.22 0.09 0.00 -0.21 -0.26 0.01 17 1 -0.34 0.00 -0.04 0.29 0.05 0.13 0.12 -0.11 -0.25 18 1 -0.13 0.25 -0.13 0.12 -0.14 0.24 0.04 -0.26 -0.27 19 8 -0.04 -0.06 0.04 -0.06 -0.03 -0.07 0.02 -0.14 0.16 20 8 -0.02 -0.04 -0.04 -0.04 -0.09 -0.13 0.05 0.02 0.07 21 8 0.02 0.00 0.00 -0.13 -0.01 0.07 -0.20 0.03 -0.07 22 8 -0.02 0.04 -0.03 -0.05 0.20 -0.03 0.00 -0.04 0.03 23 1 -0.01 -0.30 0.23 0.00 -0.44 0.34 0.06 -0.46 0.17 16 17 18 A A A Frequencies -- 446.2744 489.0646 609.2070 Red. masses -- 3.4042 3.6996 2.7961 Frc consts -- 0.3995 0.5214 0.6114 IR Inten -- 1.8973 3.9406 8.6690 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.18 -0.18 -0.22 0.42 0.04 -0.12 -0.10 -0.07 2 6 0.01 0.13 -0.11 -0.10 0.20 0.01 0.00 -0.02 0.01 3 1 -0.01 0.32 -0.27 -0.13 0.10 0.10 -0.15 0.18 -0.10 4 1 0.01 0.23 -0.27 -0.10 0.07 0.11 -0.01 -0.27 0.00 5 6 -0.12 0.11 0.13 0.04 0.14 -0.11 0.13 0.06 0.10 6 6 -0.01 0.01 0.03 0.02 -0.04 0.10 0.16 -0.07 -0.02 7 1 0.05 -0.04 0.05 -0.03 -0.09 0.14 0.30 0.03 -0.10 8 6 0.04 -0.03 0.02 -0.07 -0.09 0.11 0.01 0.06 -0.13 9 1 0.05 -0.03 -0.08 -0.14 -0.11 0.04 -0.02 0.08 0.25 10 1 0.05 -0.12 0.06 -0.13 -0.19 0.17 -0.07 0.35 -0.24 11 6 0.07 0.00 -0.01 -0.08 -0.02 0.00 -0.05 0.01 0.00 12 1 0.12 0.02 -0.04 -0.02 0.00 -0.03 -0.14 -0.02 0.13 13 1 0.11 0.00 -0.02 -0.03 -0.01 -0.01 -0.27 0.01 0.06 14 1 0.00 0.04 -0.03 -0.17 0.02 -0.04 0.18 -0.05 0.14 15 6 -0.04 -0.14 0.10 0.14 0.05 -0.19 0.02 0.02 -0.04 16 1 -0.13 -0.32 0.24 0.11 -0.07 -0.11 -0.17 -0.10 0.07 17 1 0.16 -0.12 -0.14 0.29 0.06 -0.36 -0.08 -0.03 -0.10 18 1 -0.04 -0.31 0.11 0.14 -0.07 -0.16 0.07 0.07 -0.29 19 8 -0.10 0.12 0.10 -0.04 -0.12 0.07 -0.08 0.04 0.04 20 8 -0.03 -0.09 -0.13 -0.02 -0.02 -0.01 -0.05 -0.05 -0.08 21 8 0.10 0.01 -0.04 0.12 -0.05 0.04 -0.03 -0.12 0.11 22 8 0.03 -0.07 -0.02 0.00 -0.01 -0.03 -0.01 0.08 0.01 23 1 0.01 -0.07 0.05 -0.03 0.08 0.02 0.00 -0.05 0.08 19 20 21 A A A Frequencies -- 667.6187 741.2655 790.8784 Red. masses -- 2.7654 4.4950 2.0008 Frc consts -- 0.7262 1.4552 0.7373 IR Inten -- 5.8158 3.2844 5.7854 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 -0.01 0.00 -0.25 0.00 0.04 0.02 0.03 2 6 0.05 -0.11 0.04 0.06 -0.21 0.04 0.00 -0.04 -0.01 3 1 -0.03 0.03 -0.04 0.01 -0.17 0.01 0.07 -0.16 0.06 4 1 0.05 -0.25 0.02 0.06 -0.34 0.05 0.00 0.06 0.00 5 6 0.13 0.04 0.10 0.01 -0.03 -0.04 -0.07 -0.05 -0.08 6 6 0.08 0.17 0.14 -0.10 -0.07 -0.11 -0.01 0.00 0.03 7 1 0.12 0.00 0.22 -0.22 -0.02 -0.11 -0.13 -0.02 0.06 8 6 -0.02 0.04 0.07 -0.02 -0.11 0.10 0.02 0.14 -0.05 9 1 -0.09 -0.01 -0.44 0.06 -0.08 0.27 -0.20 0.06 -0.48 10 1 -0.02 -0.46 0.29 0.00 0.11 -0.01 0.22 -0.30 0.10 11 6 -0.04 0.00 0.00 0.00 -0.02 0.02 0.02 0.04 -0.01 12 1 -0.17 -0.05 -0.10 0.24 0.06 -0.02 -0.42 -0.10 -0.12 13 1 0.10 -0.11 0.02 0.08 0.11 -0.06 0.21 -0.20 0.05 14 1 -0.04 -0.04 -0.02 -0.27 0.09 -0.12 0.24 -0.18 0.01 15 6 0.04 0.03 -0.03 0.10 0.08 -0.16 0.01 0.01 -0.05 16 1 -0.10 -0.03 0.03 0.03 0.07 -0.15 0.12 0.08 -0.12 17 1 -0.09 -0.01 -0.04 0.04 0.06 -0.18 0.08 0.04 -0.02 18 1 0.08 0.13 -0.24 0.13 0.12 -0.29 -0.02 -0.04 0.10 19 8 -0.05 -0.02 -0.05 -0.07 0.20 0.24 -0.02 0.07 0.10 20 8 -0.07 -0.03 -0.06 0.03 -0.04 -0.05 0.01 -0.01 -0.01 21 8 -0.06 0.07 -0.09 0.00 0.11 -0.06 0.02 -0.11 0.08 22 8 0.02 -0.08 -0.01 0.00 0.01 0.03 0.00 0.01 -0.02 23 1 0.04 -0.13 -0.03 0.00 0.03 0.00 -0.01 0.01 0.00 22 23 24 A A A Frequencies -- 862.6080 933.1541 952.3548 Red. masses -- 1.7644 3.3568 2.6082 Frc consts -- 0.7735 1.7222 1.3937 IR Inten -- 3.4907 20.9211 7.2592 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.06 0.05 -0.12 0.46 0.02 -0.21 0.42 -0.02 2 6 -0.02 -0.07 0.00 -0.02 0.01 -0.11 0.05 0.00 -0.08 3 1 0.14 -0.21 0.05 0.10 -0.37 0.17 -0.02 -0.21 0.14 4 1 -0.01 0.17 0.01 -0.02 0.11 0.14 0.03 -0.19 0.19 5 6 -0.08 -0.01 -0.03 0.02 -0.06 -0.15 0.08 -0.01 -0.10 6 6 0.03 0.12 0.14 0.26 -0.04 0.04 0.01 0.12 -0.05 7 1 0.06 0.08 0.15 0.28 -0.21 0.12 -0.12 0.33 -0.13 8 6 0.00 -0.01 -0.07 0.04 -0.03 0.05 0.05 -0.01 0.04 9 1 0.28 0.07 0.12 -0.11 -0.07 0.11 0.18 0.02 0.03 10 1 -0.39 0.14 -0.04 -0.10 -0.09 0.11 0.12 0.03 0.00 11 6 0.03 -0.03 -0.04 -0.07 0.01 -0.02 -0.09 -0.02 0.02 12 1 0.30 0.06 0.22 -0.13 -0.01 0.03 0.07 0.03 -0.08 13 1 -0.44 0.13 0.01 -0.17 -0.02 0.01 0.04 0.08 -0.06 14 1 0.17 0.13 0.18 0.02 -0.02 0.04 -0.36 0.08 -0.12 15 6 0.00 0.02 -0.06 -0.08 -0.07 0.06 -0.03 -0.04 0.11 16 1 0.14 0.07 -0.12 0.05 0.03 -0.03 -0.20 -0.14 0.21 17 1 0.12 0.06 -0.05 -0.08 -0.05 0.19 -0.14 -0.09 0.05 18 1 -0.04 -0.05 0.14 -0.12 -0.09 0.23 0.01 -0.02 -0.09 19 8 -0.01 0.02 0.02 -0.02 0.07 0.08 -0.01 0.04 0.03 20 8 -0.01 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 21 8 0.00 -0.02 0.03 -0.03 0.04 -0.15 -0.02 0.00 0.16 22 8 0.01 -0.05 -0.05 -0.02 0.06 0.12 0.03 -0.08 -0.14 23 1 0.00 -0.04 -0.02 0.04 -0.02 0.01 -0.03 -0.02 -0.01 25 26 27 A A A Frequencies -- 961.3298 973.5505 1021.9073 Red. masses -- 1.5327 1.6582 1.3175 Frc consts -- 0.8346 0.9260 0.8106 IR Inten -- 2.3953 8.7193 1.8808 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.21 -0.01 -0.25 0.24 -0.09 -0.18 -0.04 -0.08 2 6 -0.05 0.09 0.04 0.07 0.07 -0.02 0.08 0.02 0.05 3 1 -0.02 0.28 -0.14 -0.21 0.20 -0.01 -0.22 0.30 -0.07 4 1 -0.04 0.23 -0.19 0.05 -0.39 0.07 0.06 -0.43 0.02 5 6 0.02 -0.10 -0.01 0.08 -0.05 -0.05 0.00 0.01 0.00 6 6 0.04 0.04 -0.01 -0.10 -0.03 0.04 0.01 0.01 0.01 7 1 0.01 0.08 -0.02 -0.34 -0.11 0.13 0.06 0.02 0.00 8 6 0.02 -0.01 0.02 -0.06 0.03 -0.02 0.05 0.02 -0.01 9 1 0.06 0.00 0.01 -0.04 0.03 -0.09 0.16 0.05 -0.06 10 1 0.03 -0.01 0.02 -0.29 -0.06 0.06 0.12 0.02 -0.03 11 6 -0.04 -0.01 0.00 0.10 0.00 -0.04 -0.05 -0.02 0.01 12 1 0.02 0.01 -0.02 0.10 -0.01 0.16 0.07 0.02 -0.05 13 1 -0.01 0.03 -0.02 -0.21 -0.01 0.04 0.01 0.06 -0.04 14 1 -0.12 0.03 -0.04 0.37 0.00 0.17 -0.21 0.05 -0.06 15 6 0.05 -0.10 -0.05 0.01 -0.05 0.04 -0.09 -0.02 -0.06 16 1 0.12 0.33 -0.34 -0.04 0.03 -0.01 0.30 0.11 -0.20 17 1 -0.33 -0.11 0.46 -0.16 -0.08 0.17 0.23 0.11 0.02 18 1 0.05 0.29 -0.11 0.03 0.07 -0.06 -0.19 -0.18 0.46 19 8 -0.01 0.02 0.04 -0.01 0.02 0.03 0.00 -0.01 0.01 20 8 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 21 8 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 22 8 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1025.4723 1077.9389 1137.1160 Red. masses -- 2.3120 2.3765 2.5963 Frc consts -- 1.4325 1.6270 1.9779 IR Inten -- 6.4952 5.5184 17.0032 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 -0.01 0.06 -0.20 0.00 0.05 -0.31 -0.02 2 6 0.01 0.00 0.01 -0.01 0.00 0.05 0.03 -0.02 0.08 3 1 -0.03 0.04 -0.01 -0.02 0.14 -0.07 -0.04 0.22 -0.10 4 1 0.01 -0.04 -0.01 -0.01 0.01 -0.08 0.03 -0.12 -0.12 5 6 -0.01 0.01 0.01 -0.02 0.01 -0.02 0.00 0.04 -0.11 6 6 0.08 -0.07 0.01 -0.01 -0.11 0.01 0.00 0.21 -0.11 7 1 0.23 0.17 -0.13 -0.34 -0.24 0.15 -0.13 0.34 -0.17 8 6 -0.08 -0.07 0.01 0.22 0.00 0.07 0.01 -0.12 0.10 9 1 -0.48 -0.17 0.31 0.20 -0.02 -0.03 -0.19 -0.16 0.31 10 1 -0.07 0.06 -0.05 0.15 -0.10 0.12 -0.19 0.02 0.09 11 6 0.08 0.06 0.01 -0.13 0.04 -0.13 0.01 0.08 -0.05 12 1 -0.30 -0.06 -0.01 -0.30 -0.01 0.12 -0.35 -0.04 0.07 13 1 0.17 -0.18 0.09 -0.55 -0.04 0.00 -0.11 -0.16 0.08 14 1 0.34 -0.18 0.05 0.23 0.00 0.13 0.32 -0.12 0.07 15 6 -0.04 -0.01 -0.04 0.01 0.03 0.02 -0.04 -0.01 0.04 16 1 0.15 0.06 -0.11 -0.09 -0.09 0.12 -0.05 -0.04 0.07 17 1 0.11 0.05 0.02 0.03 0.01 -0.12 0.00 0.00 -0.01 18 1 -0.09 -0.09 0.22 0.03 -0.04 -0.06 -0.04 -0.05 0.06 19 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 20 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 21 8 -0.06 0.17 0.09 -0.02 0.09 0.03 0.05 -0.13 -0.04 22 8 0.03 -0.08 -0.12 0.01 -0.02 -0.04 -0.01 0.03 0.05 23 1 -0.03 -0.03 0.01 -0.01 0.00 0.01 0.02 0.01 -0.02 31 32 33 A A A Frequencies -- 1155.5956 1191.9716 1234.5210 Red. masses -- 2.0713 2.4736 2.8685 Frc consts -- 1.6297 2.0706 2.5757 IR Inten -- 7.2523 19.9106 3.4310 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.31 0.01 0.04 0.17 0.04 0.19 -0.34 0.05 2 6 -0.03 0.00 0.08 0.00 -0.06 -0.07 -0.02 -0.08 0.06 3 1 0.02 0.21 -0.12 0.10 -0.33 0.12 0.17 -0.05 -0.06 4 1 -0.02 0.10 -0.19 0.00 0.01 0.17 0.00 -0.06 -0.10 5 6 0.02 -0.02 -0.10 0.02 0.18 0.13 0.07 0.28 -0.19 6 6 0.13 -0.04 -0.12 -0.03 -0.01 -0.16 -0.02 -0.05 0.07 7 1 -0.08 -0.09 -0.05 0.11 -0.06 -0.16 -0.21 -0.35 0.27 8 6 -0.09 0.11 0.06 0.00 0.05 0.12 -0.02 -0.02 -0.11 9 1 -0.13 0.07 -0.24 -0.06 0.01 -0.14 0.08 0.02 0.01 10 1 -0.29 -0.27 0.27 -0.08 -0.21 0.25 -0.04 0.12 -0.16 11 6 0.04 -0.09 0.01 0.01 -0.03 -0.07 0.00 0.01 0.06 12 1 0.40 0.02 0.10 0.08 0.00 0.16 0.00 0.01 -0.13 13 1 -0.10 0.15 -0.06 -0.30 0.04 -0.02 0.23 0.00 0.01 14 1 -0.12 0.15 0.05 0.13 0.09 0.12 -0.11 -0.06 -0.09 15 6 -0.04 0.05 0.04 -0.02 -0.10 -0.05 -0.02 -0.10 0.05 16 1 -0.06 -0.15 0.17 0.18 0.22 -0.29 -0.11 0.06 -0.03 17 1 0.09 0.04 -0.16 -0.04 -0.02 0.33 -0.23 -0.11 0.34 18 1 -0.04 -0.17 0.06 -0.08 0.16 0.18 -0.05 0.09 0.16 19 8 0.01 0.00 0.01 -0.06 -0.01 -0.03 -0.01 -0.02 0.01 20 8 0.00 0.00 0.00 0.06 0.00 0.02 0.00 0.00 0.00 21 8 -0.02 0.01 0.05 0.01 -0.03 0.04 0.01 0.02 0.01 22 8 0.00 0.00 -0.02 0.00 0.01 -0.01 0.01 -0.01 -0.01 23 1 -0.02 0.03 0.02 -0.02 0.03 0.05 -0.02 0.04 0.06 34 35 36 A A A Frequencies -- 1274.5649 1279.2634 1310.1405 Red. masses -- 8.4205 2.1839 1.4598 Frc consts -- 8.0596 2.1057 1.4763 IR Inten -- 4.2973 19.8372 4.2441 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.00 0.11 0.19 0.08 0.11 0.07 -0.05 0.04 2 6 -0.09 -0.01 -0.03 -0.09 0.01 -0.02 -0.03 -0.01 0.02 3 1 0.21 -0.17 -0.01 0.16 -0.03 -0.08 0.08 0.01 -0.05 4 1 -0.07 0.22 0.03 -0.07 0.33 -0.02 -0.02 0.09 -0.06 5 6 0.21 0.05 0.07 0.24 -0.07 0.07 0.09 0.01 -0.05 6 6 -0.12 -0.03 -0.05 -0.02 0.01 -0.02 -0.05 -0.02 0.09 7 1 -0.10 0.08 -0.11 -0.57 0.02 0.08 0.11 0.39 -0.15 8 6 -0.01 0.01 0.05 0.01 -0.04 -0.04 -0.03 0.04 0.03 9 1 -0.01 0.00 -0.06 0.16 0.01 0.03 -0.34 -0.05 0.02 10 1 0.23 0.01 -0.01 -0.24 0.03 -0.01 0.67 0.09 -0.15 11 6 0.01 -0.01 -0.05 0.00 0.04 0.03 0.00 -0.06 -0.06 12 1 0.02 0.00 0.09 -0.12 0.00 -0.08 0.19 0.00 0.15 13 1 -0.14 -0.01 -0.01 0.11 -0.05 0.04 -0.18 0.07 -0.06 14 1 0.10 0.04 0.06 -0.02 -0.08 -0.06 0.06 0.11 0.11 15 6 -0.08 -0.02 -0.03 -0.09 0.03 -0.03 -0.02 0.00 0.01 16 1 0.23 0.00 -0.08 0.21 -0.11 0.02 0.01 -0.06 0.05 17 1 0.17 0.09 0.09 0.24 0.13 -0.02 0.00 0.01 0.03 18 1 -0.11 -0.08 0.20 -0.12 -0.18 0.22 -0.03 -0.07 0.06 19 8 0.44 0.00 0.15 -0.09 0.02 -0.01 -0.05 0.01 0.00 20 8 -0.44 0.00 -0.14 0.06 -0.01 0.01 0.04 0.00 0.01 21 8 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.02 0.03 0.05 0.01 -0.02 -0.02 0.02 -0.03 -0.03 37 38 39 A A A Frequencies -- 1342.3589 1376.6263 1402.3658 Red. masses -- 1.2596 1.3284 1.5455 Frc consts -- 1.3373 1.4833 1.7908 IR Inten -- 4.5252 5.8899 1.9655 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.06 0.02 0.00 -0.01 -0.01 0.01 0.00 0.02 2 6 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 3 1 0.08 0.01 -0.04 -0.06 -0.02 0.03 0.07 0.01 -0.04 4 1 -0.02 -0.04 -0.03 0.01 0.00 0.07 -0.01 0.00 -0.07 5 6 0.04 -0.01 -0.06 -0.05 0.05 0.02 0.04 0.00 -0.03 6 6 -0.06 -0.05 0.01 0.06 -0.10 0.05 -0.11 -0.04 0.04 7 1 0.56 0.10 -0.20 -0.42 0.75 -0.31 0.42 0.16 -0.17 8 6 -0.06 -0.02 0.05 0.01 0.03 -0.01 0.15 0.05 -0.04 9 1 0.66 0.16 -0.22 0.17 0.06 -0.04 -0.39 -0.08 0.08 10 1 -0.07 -0.03 0.06 -0.21 -0.11 0.10 -0.54 -0.12 0.19 11 6 0.00 0.05 -0.02 -0.02 0.01 0.01 0.01 -0.02 0.04 12 1 -0.10 0.02 0.04 0.03 0.02 -0.04 -0.12 -0.05 -0.15 13 1 0.08 -0.12 0.05 0.08 0.00 0.00 -0.08 0.16 -0.03 14 1 0.16 -0.07 0.02 0.01 -0.04 0.00 -0.20 0.06 -0.06 15 6 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.03 16 1 0.01 -0.05 0.04 -0.09 0.01 0.00 0.12 0.05 -0.04 17 1 -0.03 0.00 0.00 -0.07 -0.02 0.06 0.07 0.00 -0.07 18 1 0.00 -0.08 0.00 0.00 0.04 0.06 0.02 0.00 -0.15 19 8 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 20 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 -0.01 -0.05 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 23 1 0.01 0.00 -0.02 0.00 -0.01 0.01 0.05 -0.07 -0.12 40 41 42 A A A Frequencies -- 1408.1602 1424.1831 1425.9247 Red. masses -- 1.2861 1.2395 1.2687 Frc consts -- 1.5025 1.4812 1.5198 IR Inten -- 15.3247 13.8832 13.9562 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.30 -0.09 -0.11 0.28 0.09 0.11 -0.24 -0.06 2 6 -0.03 0.09 -0.02 0.02 -0.08 0.01 -0.02 0.07 -0.01 3 1 0.17 -0.28 0.20 -0.18 0.26 -0.18 0.15 -0.21 0.15 4 1 -0.04 -0.35 0.05 0.03 0.32 0.00 -0.03 -0.29 0.02 5 6 0.00 -0.03 0.02 0.00 0.01 -0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.04 -0.01 0.01 7 1 0.06 -0.02 0.00 0.04 0.00 -0.01 -0.15 0.06 0.01 8 6 0.02 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 0.01 9 1 -0.09 -0.02 0.03 0.09 0.02 -0.06 0.13 0.04 -0.04 10 1 -0.06 -0.02 0.02 0.04 0.03 -0.02 0.14 0.03 -0.05 11 6 0.02 -0.01 0.01 0.10 0.00 0.01 0.09 0.00 0.01 12 1 -0.09 -0.04 -0.03 -0.39 -0.14 -0.06 -0.34 -0.13 -0.04 13 1 -0.09 0.04 0.01 -0.39 0.08 0.09 -0.35 0.06 0.08 14 1 -0.09 0.04 -0.04 -0.31 0.12 -0.20 -0.27 0.11 -0.18 15 6 0.06 0.05 -0.09 0.03 0.01 -0.04 -0.04 -0.03 0.06 16 1 -0.26 -0.28 0.20 -0.17 -0.11 0.09 0.20 0.19 -0.13 17 1 -0.28 0.00 0.29 -0.13 -0.01 0.14 0.17 -0.01 -0.21 18 1 -0.05 -0.17 0.39 -0.03 -0.05 0.22 0.04 0.08 -0.29 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 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.04 -0.07 -0.09 43 44 45 A A A Frequencies -- 1439.1636 1482.7597 1488.6803 Red. masses -- 1.1126 1.0478 1.0633 Frc consts -- 1.3577 1.3573 1.3884 IR Inten -- 42.7710 2.4270 2.5573 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.03 0.01 0.12 0.32 0.19 0.27 0.07 0.13 2 6 0.00 -0.01 0.00 -0.04 0.00 0.02 -0.01 -0.01 -0.02 3 1 -0.01 0.02 -0.02 0.45 0.10 -0.28 -0.02 0.13 -0.12 4 1 0.00 0.03 0.00 -0.03 -0.32 -0.18 -0.02 -0.09 0.26 5 6 -0.01 0.01 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 7 1 -0.04 -0.03 0.02 -0.02 0.02 -0.01 0.01 -0.04 0.01 8 6 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 0.03 -0.05 9 1 0.03 0.01 -0.01 -0.06 -0.03 -0.12 0.14 0.09 0.54 10 1 0.03 0.01 -0.01 -0.04 0.11 -0.03 0.18 -0.50 0.16 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.04 0.01 0.02 0.02 0.00 0.03 -0.05 -0.02 -0.13 13 1 0.06 -0.01 -0.01 0.01 -0.03 0.01 0.01 0.17 -0.08 14 1 0.04 0.00 0.04 -0.01 0.00 -0.01 0.08 0.03 0.08 15 6 0.01 0.00 -0.01 0.03 -0.02 0.01 0.01 0.01 0.01 16 1 -0.08 0.01 0.00 -0.33 0.25 -0.12 0.02 0.11 -0.06 17 1 -0.02 -0.01 0.00 -0.02 -0.09 -0.32 -0.16 -0.08 -0.11 18 1 -0.01 0.03 0.08 -0.04 0.10 0.25 0.01 -0.18 0.01 19 8 0.01 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 0.03 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.06 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.31 -0.52 -0.77 -0.02 0.02 0.04 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1495.6185 1502.4386 1504.9138 Red. masses -- 1.0541 1.0480 1.0688 Frc consts -- 1.3892 1.3938 1.4262 IR Inten -- 1.1584 7.4693 8.7836 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.05 -0.13 0.00 0.02 0.01 -0.11 0.28 0.08 2 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.03 3 1 0.06 -0.13 0.10 0.02 0.00 -0.01 0.39 0.03 -0.19 4 1 0.02 0.08 -0.31 0.00 -0.02 -0.01 0.00 -0.22 -0.34 5 6 0.02 -0.02 0.00 -0.01 0.00 0.00 -0.05 0.01 0.01 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 7 1 0.04 -0.01 -0.01 -0.04 0.00 0.01 -0.06 0.02 0.01 8 6 -0.02 0.01 -0.03 -0.01 -0.03 0.02 -0.01 0.01 -0.01 9 1 0.12 0.06 0.28 0.05 -0.03 -0.16 0.04 0.02 0.10 10 1 0.10 -0.27 0.09 -0.05 0.16 -0.06 0.06 -0.10 0.03 11 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 12 1 -0.05 -0.02 -0.09 -0.36 -0.14 -0.10 0.02 0.01 -0.04 13 1 -0.01 0.10 -0.04 0.28 0.48 -0.29 -0.03 0.00 0.01 14 1 0.05 0.01 0.04 0.14 0.42 0.43 0.01 -0.04 -0.02 15 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 16 1 -0.30 -0.05 0.06 0.03 -0.03 0.01 0.35 -0.31 0.15 17 1 0.39 0.12 0.01 0.01 0.01 0.04 0.01 0.11 0.40 18 1 -0.06 0.49 0.16 0.00 0.00 -0.03 0.05 -0.08 -0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.02 0.02 -0.01 0.01 0.02 0.01 -0.02 -0.04 49 50 51 A A A Frequencies -- 1513.3581 1517.7922 3050.1178 Red. masses -- 1.0521 1.0529 1.0834 Frc consts -- 1.4196 1.4292 5.9383 IR Inten -- 7.5342 9.8520 8.2482 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.00 0.44 0.03 0.18 -0.01 -0.01 0.03 2 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 3 1 0.01 0.00 -0.01 -0.08 0.19 -0.15 -0.02 -0.04 -0.05 4 1 0.00 -0.01 -0.01 -0.03 -0.16 0.44 0.04 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 -0.04 -0.07 7 1 -0.01 -0.01 0.01 0.05 0.00 0.00 0.17 0.46 0.85 8 6 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 0.01 0.01 9 1 0.01 0.02 0.14 -0.05 -0.02 -0.08 0.02 -0.04 0.00 10 1 -0.04 -0.13 0.04 -0.03 0.07 -0.02 -0.02 -0.04 -0.09 11 6 0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.16 -0.05 0.67 0.03 0.01 0.01 0.00 -0.01 0.00 13 1 0.30 -0.35 0.06 -0.01 -0.03 0.01 0.01 0.01 0.03 14 1 -0.28 0.42 0.05 -0.01 -0.02 -0.02 0.01 0.01 -0.01 15 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.01 16 1 0.01 -0.01 0.01 -0.08 -0.22 0.15 -0.01 -0.05 -0.07 17 1 0.01 0.01 0.02 0.37 0.17 0.22 -0.02 0.04 -0.01 18 1 0.00 0.01 -0.01 -0.01 0.42 -0.06 0.05 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3052.5447 3065.3579 3068.5517 Red. masses -- 1.0393 1.0362 1.0377 Frc consts -- 5.7059 5.7369 5.7568 IR Inten -- 30.7466 7.6364 10.9446 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.13 0.11 -0.31 -0.14 -0.12 0.35 2 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.04 0.00 3 1 0.00 0.00 0.01 0.15 0.28 0.34 -0.16 -0.29 -0.35 4 1 0.00 0.00 0.00 -0.33 0.00 -0.01 0.36 -0.01 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 0.01 7 1 -0.01 -0.02 -0.03 0.00 -0.01 -0.02 -0.02 -0.06 -0.11 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.01 -0.04 0.00 0.02 -0.06 0.00 -0.03 0.13 0.00 10 1 -0.01 -0.01 -0.03 0.01 0.01 0.03 -0.01 -0.02 -0.04 11 6 -0.05 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 -0.39 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.15 0.29 0.67 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.27 0.25 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.03 16 1 0.00 0.00 0.00 -0.07 -0.28 -0.40 -0.06 -0.25 -0.36 17 1 0.00 0.00 0.00 -0.12 0.34 -0.07 -0.11 0.32 -0.06 18 1 0.00 0.00 0.00 0.38 0.01 0.09 0.36 0.01 0.08 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3078.1315 3114.5522 3128.2852 Red. masses -- 1.0611 1.0992 1.1014 Frc consts -- 5.9235 6.2824 6.3503 IR Inten -- 18.6657 9.7004 29.4619 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 -0.04 -0.01 -0.01 0.02 -0.01 -0.01 0.03 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.07 0.09 0.01 0.02 0.03 0.01 0.02 0.03 4 1 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.03 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 -0.01 0.00 0.00 -0.01 7 1 0.00 0.00 -0.01 0.01 0.04 0.07 0.01 0.03 0.07 8 6 0.02 -0.04 0.05 0.00 -0.05 -0.03 0.00 -0.05 -0.05 9 1 -0.20 0.76 -0.03 -0.11 0.40 -0.03 -0.09 0.34 -0.02 10 1 -0.11 -0.25 -0.51 0.09 0.19 0.42 0.13 0.25 0.57 11 6 0.00 0.01 -0.01 -0.02 0.02 0.06 0.02 0.01 -0.06 12 1 0.02 -0.05 0.00 0.08 -0.29 0.02 0.02 -0.06 -0.01 13 1 0.01 0.02 0.05 -0.10 -0.19 -0.42 0.09 0.16 0.35 14 1 -0.05 -0.05 0.07 0.28 0.27 -0.36 -0.29 -0.27 0.37 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 17 1 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3142.8659 3146.6019 3152.1055 Red. masses -- 1.1010 1.1010 1.1016 Frc consts -- 6.4077 6.4226 6.4490 IR Inten -- 3.2985 15.4388 15.1486 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.10 -0.25 -0.17 -0.15 0.39 -0.01 -0.01 0.03 2 6 0.02 0.01 0.05 -0.03 -0.02 -0.07 0.01 0.00 0.00 3 1 -0.13 -0.25 -0.29 0.19 0.36 0.43 -0.01 -0.03 -0.03 4 1 -0.27 0.01 0.00 0.33 -0.01 0.00 -0.12 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 0.01 0.01 0.01 0.01 0.02 0.00 0.01 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 9 1 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.05 0.19 -0.01 10 1 0.00 0.01 0.02 0.00 0.00 0.00 0.03 0.06 0.13 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 12 1 0.01 -0.03 0.00 -0.01 0.05 0.00 -0.25 0.82 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.07 0.19 14 1 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.20 0.17 -0.26 15 6 -0.04 -0.05 -0.04 -0.02 -0.04 -0.03 0.00 0.00 0.00 16 1 0.07 0.33 0.48 0.05 0.24 0.35 0.00 0.00 -0.01 17 1 -0.11 0.27 -0.07 -0.08 0.21 -0.05 0.01 -0.02 0.00 18 1 0.47 0.00 0.10 0.29 0.00 0.06 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3159.4765 3162.5021 3783.5591 Red. masses -- 1.1033 1.1037 1.0682 Frc consts -- 6.4887 6.5037 9.0096 IR Inten -- 9.8783 8.3844 50.2802 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.20 -0.54 -0.07 -0.06 0.17 0.00 0.00 0.00 2 6 -0.08 -0.02 0.04 0.03 0.01 -0.01 0.00 0.00 0.00 3 1 0.00 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.00 0.00 4 1 0.70 -0.02 0.03 -0.26 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 10 1 0.01 0.02 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.02 0.00 0.07 -0.06 0.02 0.00 0.00 0.00 16 1 0.01 0.03 0.04 0.02 0.03 0.06 0.00 0.00 0.00 17 1 -0.09 0.25 -0.05 -0.23 0.67 -0.14 0.00 0.00 0.00 18 1 -0.17 -0.01 -0.04 -0.58 -0.03 -0.13 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.93 -0.23 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 960.764001854.163202072.55098 X 0.99911 0.01393 -0.03992 Y -0.01485 0.99963 -0.02288 Z 0.03958 0.02346 0.99894 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09015 0.04671 0.04179 Rotational constants (GHZ): 1.87844 0.97335 0.87078 Zero-point vibrational energy 508857.9 (Joules/Mol) 121.61995 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.21 148.59 152.24 217.34 255.76 (Kelvin) 288.20 318.18 339.67 357.23 421.68 443.52 479.68 490.25 515.62 545.35 642.09 703.65 876.51 960.55 1066.51 1137.90 1241.10 1342.60 1370.22 1383.14 1400.72 1470.29 1475.42 1550.91 1636.05 1662.64 1714.98 1776.20 1833.81 1840.57 1885.00 1931.35 1980.66 2017.69 2026.03 2049.08 2051.58 2070.63 2133.36 2141.88 2151.86 2161.67 2165.23 2177.38 2183.76 4388.43 4391.93 4410.36 4414.96 4428.74 4481.14 4500.90 4521.88 4527.25 4535.17 4545.78 4550.13 5443.69 Zero-point correction= 0.193814 (Hartree/Particle) Thermal correction to Energy= 0.206007 Thermal correction to Enthalpy= 0.206952 Thermal correction to Gibbs Free Energy= 0.155823 Sum of electronic and zero-point Energies= -536.987014 Sum of electronic and thermal Energies= -536.974821 Sum of electronic and thermal Enthalpies= -536.973876 Sum of electronic and thermal Free Energies= -537.025005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.272 44.265 107.609 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.691 Vibrational 127.494 38.303 35.632 Vibration 1 0.596 1.976 4.703 Vibration 2 0.605 1.947 3.392 Vibration 3 0.605 1.945 3.344 Vibration 4 0.618 1.901 2.659 Vibration 5 0.628 1.870 2.352 Vibration 6 0.638 1.839 2.130 Vibration 7 0.648 1.809 1.950 Vibration 8 0.655 1.786 1.832 Vibration 9 0.662 1.766 1.743 Vibration 10 0.688 1.687 1.456 Vibration 11 0.698 1.658 1.372 Vibration 12 0.715 1.609 1.244 Vibration 13 0.720 1.594 1.209 Vibration 14 0.733 1.558 1.129 Vibration 15 0.749 1.515 1.043 Vibration 16 0.806 1.369 0.807 Vibration 17 0.845 1.274 0.686 Vibration 18 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.212081D-71 -71.673498 -165.034327 Total V=0 0.298154D+18 17.474440 40.236386 Vib (Bot) 0.215477D-85 -85.666599 -197.254634 Vib (Bot) 1 0.390146D+01 0.591227 1.361350 Vib (Bot) 2 0.198598D+01 0.297974 0.686110 Vib (Bot) 3 0.193728D+01 0.287193 0.661286 Vib (Bot) 4 0.134188D+01 0.127712 0.294068 Vib (Bot) 5 0.113077D+01 0.053373 0.122896 Vib (Bot) 6 0.995308D+00 -0.002043 -0.004703 Vib (Bot) 7 0.894002D+00 -0.048662 -0.112048 Vib (Bot) 8 0.832041D+00 -0.079855 -0.183874 Vib (Bot) 9 0.786713D+00 -0.104183 -0.239891 Vib (Bot) 10 0.651381D+00 -0.186165 -0.428661 Vib (Bot) 11 0.614028D+00 -0.211812 -0.487715 Vib (Bot) 12 0.559268D+00 -0.252380 -0.581127 Vib (Bot) 13 0.544690D+00 -0.263851 -0.607539 Vib (Bot) 14 0.511997D+00 -0.290732 -0.669436 Vib (Bot) 15 0.477336D+00 -0.321175 -0.739534 Vib (Bot) 16 0.385424D+00 -0.414062 -0.953412 Vib (Bot) 17 0.339303D+00 -0.469412 -1.080861 Vib (Bot) 18 0.242781D+00 -0.614785 -1.415594 Vib (V=0) 0.302928D+04 3.481339 8.016079 Vib (V=0) 1 0.443336D+01 0.646733 1.489159 Vib (V=0) 2 0.254795D+01 0.406191 0.935289 Vib (V=0) 3 0.250077D+01 0.398073 0.916597 Vib (V=0) 4 0.193200D+01 0.286008 0.658557 Vib (V=0) 5 0.173638D+01 0.239645 0.551802 Vib (V=0) 6 0.161384D+01 0.207860 0.478616 Vib (V=0) 7 0.152432D+01 0.183077 0.421551 Vib (V=0) 8 0.147072D+01 0.167529 0.385750 Vib (V=0) 9 0.143216D+01 0.155991 0.359182 Vib (V=0) 10 0.132116D+01 0.120954 0.278507 Vib (V=0) 11 0.129185D+01 0.111213 0.256077 Vib (V=0) 12 0.125019D+01 0.096975 0.223293 Vib (V=0) 13 0.123938D+01 0.093205 0.214613 Vib (V=0) 14 0.121564D+01 0.084805 0.195271 Vib (V=0) 15 0.119127D+01 0.076009 0.175017 Vib (V=0) 16 0.113131D+01 0.053581 0.123376 Vib (V=0) 17 0.110426D+01 0.043070 0.099173 Vib (V=0) 18 0.105583D+01 0.023592 0.054324 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.687830D+06 5.837481 13.441298 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002766 0.000002428 0.000004479 2 6 0.000009344 -0.000005247 -0.000008833 3 1 0.000000724 0.000007519 -0.000008794 4 1 -0.000009791 -0.000006516 -0.000003056 5 6 0.000024380 0.000029350 -0.000043783 6 6 -0.000009807 0.000009632 -0.000015266 7 1 0.000004947 0.000007138 0.000002183 8 6 -0.000001099 0.000009683 0.000005005 9 1 0.000005447 0.000010894 0.000001558 10 1 -0.000001223 0.000002196 -0.000003191 11 6 -0.000012015 -0.000000823 -0.000003396 12 1 0.000002232 -0.000011532 0.000000969 13 1 0.000003532 0.000002814 -0.000009751 14 1 0.000004753 0.000004108 0.000009879 15 6 0.000012888 0.000010063 0.000019734 16 1 0.000003102 0.000006335 -0.000009324 17 1 0.000000633 -0.000007237 -0.000001406 18 1 -0.000009856 0.000003578 0.000005575 19 8 -0.000033939 -0.000025466 0.000049894 20 8 -0.000010510 -0.000009000 0.000007395 21 8 0.000012938 -0.000029324 0.000017415 22 8 0.000008707 0.000005043 -0.000031933 23 1 -0.000008156 -0.000015637 0.000014648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049894 RMS 0.000014102 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073890 RMS 0.000012397 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 --- 0.00190 0.00213 0.00256 0.00376 0.00416 Eigenvalues --- 0.00606 0.00946 0.01938 0.03739 0.03753 Eigenvalues --- 0.03875 0.04277 0.04404 0.04479 0.04505 Eigenvalues --- 0.04575 0.04594 0.04651 0.05635 0.06943 Eigenvalues --- 0.07127 0.07391 0.07620 0.10892 0.12263 Eigenvalues --- 0.12319 0.12599 0.13409 0.13795 0.14359 Eigenvalues --- 0.14635 0.15005 0.16093 0.17171 0.18361 Eigenvalues --- 0.19672 0.20438 0.21227 0.21791 0.22647 Eigenvalues --- 0.28630 0.28983 0.29751 0.30335 0.32154 Eigenvalues --- 0.32560 0.32762 0.33711 0.33977 0.34223 Eigenvalues --- 0.34299 0.34335 0.34618 0.34698 0.34807 Eigenvalues --- 0.35047 0.35101 0.35180 0.35254 0.35776 Eigenvalues --- 0.45779 0.51341 0.52837 Angle between quadratic step and forces= 75.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045330 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05555 -0.00001 0.00000 -0.00002 -0.00002 2.05553 R2 2.06000 -0.00001 0.00000 -0.00003 -0.00003 2.05998 R3 2.05495 -0.00001 0.00000 -0.00004 -0.00004 2.05492 R4 2.87041 0.00001 0.00000 0.00003 0.00003 2.87044 R5 2.91941 -0.00001 0.00000 0.00006 0.00006 2.91948 R6 2.87059 0.00002 0.00000 0.00008 0.00008 2.87066 R7 2.79626 -0.00007 0.00000 -0.00035 -0.00035 2.79592 R8 2.06901 0.00000 0.00000 -0.00001 -0.00001 2.06901 R9 2.87899 -0.00001 0.00000 -0.00004 -0.00004 2.87895 R10 2.69162 -0.00004 0.00000 -0.00009 -0.00009 2.69154 R11 2.06037 -0.00001 0.00000 -0.00003 -0.00003 2.06034 R12 2.05835 0.00000 0.00000 0.00001 0.00001 2.05835 R13 2.87741 0.00000 0.00000 0.00000 0.00000 2.87740 R14 2.05525 -0.00001 0.00000 -0.00003 -0.00003 2.05522 R15 2.06269 -0.00001 0.00000 -0.00003 -0.00003 2.06266 R16 2.05863 -0.00001 0.00000 -0.00004 -0.00004 2.05859 R17 2.05970 -0.00001 0.00000 -0.00003 -0.00003 2.05967 R18 2.05529 -0.00001 0.00000 -0.00002 -0.00002 2.05527 R19 2.05618 -0.00001 0.00000 -0.00002 -0.00002 2.05616 R20 2.45448 -0.00001 0.00000 0.00001 0.00001 2.45449 R21 2.68872 0.00001 0.00000 0.00009 0.00009 2.68881 R22 1.82360 -0.00001 0.00000 -0.00001 -0.00001 1.82359 A1 1.89679 0.00000 0.00000 -0.00003 -0.00003 1.89676 A2 1.89439 0.00000 0.00000 -0.00002 -0.00002 1.89436 A3 1.94538 0.00000 0.00000 -0.00005 -0.00005 1.94533 A4 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A5 1.91093 0.00000 0.00000 -0.00006 -0.00006 1.91087 A6 1.92145 0.00001 0.00000 0.00015 0.00015 1.92160 A7 1.96445 0.00000 0.00000 -0.00002 -0.00002 1.96443 A8 1.94893 0.00000 0.00000 0.00008 0.00008 1.94901 A9 1.89827 0.00000 0.00000 0.00011 0.00011 1.89838 A10 1.94057 0.00000 0.00000 -0.00004 -0.00004 1.94053 A11 1.82250 -0.00002 0.00000 -0.00014 -0.00014 1.82236 A12 1.88251 0.00000 0.00000 0.00000 0.00000 1.88252 A13 1.83770 0.00000 0.00000 0.00001 0.00001 1.83771 A14 2.02067 0.00000 0.00000 -0.00001 -0.00001 2.02067 A15 1.94272 -0.00001 0.00000 -0.00006 -0.00006 1.94266 A16 1.89441 0.00000 0.00000 0.00010 0.00010 1.89450 A17 1.76969 0.00000 0.00000 0.00002 0.00002 1.76971 A18 1.97478 0.00000 0.00000 -0.00004 -0.00004 1.97474 A19 1.87989 -0.00001 0.00000 -0.00003 -0.00003 1.87986 A20 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A21 1.96364 0.00001 0.00000 0.00001 0.00001 1.96365 A22 1.86759 0.00000 0.00000 -0.00001 -0.00001 1.86758 A23 1.90800 0.00000 0.00000 0.00004 0.00004 1.90804 A24 1.92584 0.00000 0.00000 -0.00001 -0.00001 1.92584 A25 1.93945 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.93815 0.00000 0.00000 -0.00002 -0.00002 1.93812 A27 1.92663 0.00000 0.00000 0.00003 0.00003 1.92666 A28 1.88499 0.00000 0.00000 0.00000 0.00000 1.88499 A29 1.88992 0.00000 0.00000 0.00001 0.00001 1.88993 A30 1.88283 0.00000 0.00000 -0.00001 -0.00001 1.88282 A31 1.90834 0.00000 0.00000 0.00001 0.00001 1.90835 A32 1.93922 0.00000 0.00000 -0.00005 -0.00005 1.93917 A33 1.91681 0.00001 0.00000 0.00002 0.00002 1.91683 A34 1.89265 0.00000 0.00000 0.00003 0.00003 1.89268 A35 1.89392 0.00000 0.00000 -0.00001 -0.00001 1.89391 A36 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A37 1.97954 -0.00002 0.00000 0.00000 0.00000 1.97954 A38 1.93738 -0.00006 0.00000 -0.00009 -0.00009 1.93729 A39 1.79524 -0.00003 0.00000 -0.00013 -0.00013 1.79511 D1 1.15569 -0.00001 0.00000 0.00047 0.00047 1.15616 D2 -2.93050 0.00000 0.00000 0.00047 0.00047 -2.93003 D3 -0.85508 0.00001 0.00000 0.00060 0.00060 -0.85449 D4 -0.94351 -0.00001 0.00000 0.00058 0.00058 -0.94293 D5 1.25349 0.00000 0.00000 0.00058 0.00058 1.25407 D6 -2.95428 0.00001 0.00000 0.00070 0.00070 -2.95358 D7 -3.02431 -0.00001 0.00000 0.00052 0.00052 -3.02379 D8 -0.82731 0.00000 0.00000 0.00052 0.00052 -0.82679 D9 1.24811 0.00001 0.00000 0.00064 0.00064 1.24875 D10 1.20739 0.00001 0.00000 0.00038 0.00038 1.20777 D11 -0.88484 0.00000 0.00000 0.00025 0.00025 -0.88459 D12 3.11082 0.00001 0.00000 0.00038 0.00038 3.11120 D13 -0.99412 0.00000 0.00000 0.00032 0.00032 -0.99380 D14 -3.08636 -0.00001 0.00000 0.00019 0.00019 -3.08617 D15 0.90931 0.00000 0.00000 0.00031 0.00031 0.90962 D16 -3.01974 0.00000 0.00000 0.00041 0.00041 -3.01933 D17 1.17121 -0.00001 0.00000 0.00028 0.00028 1.17149 D18 -1.11631 0.00000 0.00000 0.00041 0.00041 -1.11590 D19 -1.02864 0.00000 0.00000 0.00050 0.00050 -1.02814 D20 -3.11710 0.00000 0.00000 0.00048 0.00048 -3.11662 D21 1.04767 0.00000 0.00000 0.00050 0.00050 1.04818 D22 1.18143 0.00001 0.00000 0.00050 0.00050 1.18194 D23 -0.90702 0.00001 0.00000 0.00048 0.00048 -0.90654 D24 -3.02544 0.00001 0.00000 0.00051 0.00051 -3.02493 D25 -3.11340 -0.00001 0.00000 0.00032 0.00032 -3.11308 D26 1.08133 -0.00001 0.00000 0.00030 0.00030 1.08163 D27 -1.03708 -0.00001 0.00000 0.00032 0.00032 -1.03676 D28 -0.99414 0.00000 0.00000 0.00073 0.00073 -0.99341 D29 -3.09505 0.00001 0.00000 0.00078 0.00078 -3.09427 D30 1.12246 0.00001 0.00000 0.00090 0.00090 1.12336 D31 1.02253 0.00000 0.00000 -0.00029 -0.00029 1.02224 D32 -1.00497 0.00001 0.00000 -0.00026 -0.00026 -1.00523 D33 3.12650 0.00000 0.00000 -0.00026 -0.00026 3.12625 D34 -1.03857 0.00000 0.00000 -0.00037 -0.00037 -1.03894 D35 -3.06607 0.00000 0.00000 -0.00034 -0.00034 -3.06641 D36 1.06540 0.00000 0.00000 -0.00034 -0.00034 1.06507 D37 -2.98841 -0.00001 0.00000 -0.00043 -0.00043 -2.98883 D38 1.26728 -0.00001 0.00000 -0.00039 -0.00039 1.26688 D39 -0.88443 -0.00001 0.00000 -0.00039 -0.00039 -0.88483 D40 1.49309 -0.00001 0.00000 -0.00019 -0.00019 1.49290 D41 -2.84306 -0.00001 0.00000 -0.00020 -0.00020 -2.84326 D42 -0.81784 0.00000 0.00000 -0.00009 -0.00009 -0.81793 D43 1.11185 0.00000 0.00000 -0.00004 -0.00004 1.11181 D44 -0.98678 0.00000 0.00000 -0.00002 -0.00002 -0.98680 D45 -3.07419 0.00000 0.00000 -0.00001 -0.00001 -3.07420 D46 -3.08362 0.00000 0.00000 -0.00005 -0.00005 -3.08367 D47 1.10094 0.00000 0.00000 -0.00003 -0.00003 1.10091 D48 -0.98647 0.00000 0.00000 -0.00002 -0.00002 -0.98649 D49 -1.03425 0.00000 0.00000 -0.00005 -0.00005 -1.03430 D50 -3.13288 0.00000 0.00000 -0.00003 -0.00003 -3.13290 D51 1.06289 0.00000 0.00000 -0.00002 -0.00002 1.06288 D52 -1.36130 0.00001 0.00000 0.00098 0.00098 -1.36033 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001832 0.001800 NO RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-5.136496D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE233\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,0.9646626056,-2.0919661798,-1.0082787281\C,1.35958 37949,-1.7713685349,-0.046792643\H,1.0149210342,-2.4644143945,0.720818 985\H,2.4454398397,-1.8133498086,-0.087618975\C,0.9044738389,-0.364221 9051,0.2996837847\C,-0.6197124431,-0.2756382783,0.535662585\H,-0.79937 89239,-0.8183382639,1.4694445305\C,-1.4951154324,-0.8825592786,-0.5535 392493\H,-1.2232491399,-1.9339986058,-0.650066413\H,-1.276280376,-0.40 79186162,-1.5091794009\C,-2.9802978696,-0.773328219,-0.2360588683\H,-3 .295971989,0.2664581131,-0.1908367778\H,-3.2110967226,-1.238011116,0.7 242702444\H,-3.5699994774,-1.2765576235,-1.0014065639\C,1.6764498514,0 .2002213808,1.4799232165\H,1.5361585812,-0.4468468534,2.3457203288\H,1 .3267414629,1.1978054699,1.7357118977\H,2.7379572045,0.2357930865,1.24 35590963\O,1.1488322627,0.5153386489,-0.8648889529\O,2.3885733203,0.52 6705461,-1.2521079043\O,-1.0115351841,1.0449937399,0.8978275719\O,-1.2 342810823,1.8456394,-0.2570454\H,-0.3391301559,2.0737923776,-0.5361313 646\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.180828\S2=0.754561\S2- 1=0.\S2A=0.750014\RMSD=8.216e-10\RMSF=1.410e-05\ZeroPoint=0.1938137\Th ermal=0.2060073\Dipole=0.1797134,-1.0424701,0.4229303\DipoleDeriv=0.06 84669,-0.0232547,-0.0663508,-0.0124034,0.024435,-0.0285808,-0.0674985, -0.0623935,-0.0539632,-0.0465367,0.0614133,0.025069,0.0220325,-0.06817 55,-0.0213938,0.042586,-0.0617882,-0.0050142,0.0770683,-0.051338,0.048 7443,-0.0437877,0.0053327,0.0592929,0.048792,0.0801559,-0.0206899,-0.0 906193,0.0469666,-0.0070982,-0.0158801,0.0584959,-0.0039361,-0.0056097 ,-0.0140156,0.080844,0.2998124,0.0692555,-0.0052813,0.0490916,0.391997 ,-0.0845974,-0.1075998,-0.0874359,0.4586457,0.4790053,-0.1306181,0.023 8885,-0.1081761,0.5065141,0.0681028,-0.0297021,0.1712121,0.1656205,0.0 31313,0.0096895,0.0258049,0.0176248,-0.0413219,0.0597727,0.007326,0.04 80172,-0.068523,-0.0053889,-0.0080115,-0.0602962,0.0311135,0.0660326,- 0.0334901,0.0076096,-0.0577745,0.0301529,0.0204962,0.0462712,0.0058083 ,0.0696926,-0.1213091,-0.0272071,0.004194,-0.015298,0.053744,0.0005742 ,-0.0315136,0.0404487,-0.0222478,0.0545291,0.0660688,0.0398476,0.02596 4,-0.0572197,0.0246514,0.0331706,0.0058937,0.001637,0.0612606,-0.01517 16,-0.0335121,-0.0219171,0.1056241,0.0353312,0.0245602,0.0119347,0.094 8207,-0.0596634,-0.0016758,0.0228783,-0.0000029,0.063595,0.016156,0.00 37537,0.0037305,-0.023268,0.0284617,0.0798271,0.0763482,0.0889878,-0.1 079688,-0.0636349,-0.0538923,-0.0631537,-0.0751792,0.0275562,-0.069916 6,-0.1001956,-0.0780064,-0.0368314,-0.0959163,-0.0446235,-0.0546409,-0 .0587437,-0.0200286,-0.0405082,-0.0000538,-0.0226111,-0.0344066,0.0880 745,-0.0312957,0.0239476,-0.0145908,0.0008595,0.0951352,0.0238136,0.06 9517,-0.0389198,0.0892009,0.0460954,0.0164862,0.0198909,-0.0653166,-0. 0524966,-0.0071505,-0.0206521,0.0507182,-0.0874406,-0.0024257,-0.01481 66,-0.0000555,0.0724862,-0.0165297,0.0397405,-0.0103471,0.0589932,-0.5 237123,-0.0010997,0.1022816,0.0300784,-0.2648103,0.0580761,0.1007198,0 .057472,-0.2843824,0.0784718,-0.0325587,-0.030709,-0.0239325,-0.182156 3,0.0262288,-0.0411146,0.0392551,-0.1893527,-0.4852063,0.1291848,-0.09 74624,0.0834488,-0.3875964,-0.0998973,0.0192586,-0.2087043,-0.1390992, -0.1369381,-0.0222053,0.0888705,0.0446881,-0.4416168,-0.041765,-0.0054 399,0.0409415,-0.2563154,0.2267716,-0.037524,-0.0230995,-0.065854,0.35 40343,0.0246619,-0.0352374,0.0394242,0.2247489\Polar=103.9387283,1.322 6381,89.7395714,-1.2099504,-2.5763963,86.2462637\PG=C01 [X(C6H13O4)]\N Imag=0\\0.08831279,0.02990194,0.07563836,0.09780984,0.07727977,0.28082 769,-0.08417765,-0.02738564,-0.08818194,0.58313527,-0.02810496,-0.0699 4140,-0.07058646,0.03160826,0.48966198,-0.09038249,-0.06752134,-0.2614 8596,0.00887991,-0.01683584,0.58905472,0.00329862,0.00908690,-0.008441 70,-0.07298045,-0.05482366,0.06128068,0.07626989,0.00408798,0.00695942 ,-0.00715922,-0.05376695,-0.15503143,0.11867110,0.05776401,0.16831586, 0.01003621,0.01835269,-0.01756708,0.06078320,0.12028500,-0.18101680,-0 .06750234,-0.13127795,0.19387017,-0.00948069,0.00030038,0.00122199,-0. 32196971,0.00943176,0.00885942,-0.00774056,0.00053603,-0.00044451,0.34 752816,-0.00871719,-0.00039632,0.00134470,0.00597656,-0.04596430,-0.00 077379,-0.02099602,0.00078891,-0.00085166,-0.00998121,0.05208624,-0.02 905032,0.00146302,0.00249563,0.00827304,-0.00135414,-0.04833091,0.0231 7946,-0.00199731,-0.00058071,-0.01059817,0.00337187,0.04828529,0.00324 509,-0.01296435,-0.00209716,-0.09551031,0.02699988,0.01196935,0.002047 05,-0.01126828,-0.00370232,-0.01095824,0.03490994,0.00825125,0.5148603 7,0.00107657,-0.00935963,-0.00015044,0.03770981,-0.16648385,-0.0339676 8,0.00641095,-0.01620864,-0.00435114,0.00050992,-0.00306012,-0.0002656 8,-0.02302209,0.47239228,0.01021726,-0.02790683,-0.00677829,0.01062126 ,-0.03153910,-0.08426119,-0.00801290,0.02262773,0.00358610,0.00018749, -0.00291239,-0.00183956,0.02051486,0.05607132,0.42582325,0.00058972,-0 .00097455,-0.00085374,-0.00570474,0.00951028,0.00073886,-0.00032758,-0 .00046486,0.00092589,0.00133068,-0.00234194,-0.00063990,-0.15674685,-0 .01047060,0.00473744,0.46475579,-0.00023661,0.00029610,-0.00050802,0.0 2993633,-0.00342875,-0.00450766,0.00060043,0.00039507,0.00018814,0.001 14193,-0.00489422,-0.00161789,0.00256828,-0.07347707,-0.00384224,0.020 02816,0.47428443,0.00087072,0.00019706,-0.00068814,0.00507514,-0.00324 602,-0.00008509,-0.00026373,0.00114878,0.00030228,-0.00034172,0.000153 09,-0.00014728,0.00021414,0.00314518,-0.08034321,-0.00174004,-0.058520 21,0.60507750,-0.00006677,-0.00006801,-0.00011495,0.00072396,-0.000498 38,0.00005693,-0.00021319,0.00076008,-0.00006901,0.00009752,0.00001247 ,-0.00031651,-0.00615247,-0.01588362,0.02698975,-0.05710741,-0.0237421 4,0.04122948,0.06657219,0.00015818,0.00001234,-0.00008110,-0.00002338, 0.00006190,-0.00057512,0.00035410,-0.00002876,-0.00011267,-0.00014011, 0.00005584,0.00000523,-0.00210850,0.00079130,0.00168197,-0.02102809,-0 .10246841,0.10025800,0.02037585,0.12860486,-0.00007718,0.00004698,0.00 013457,0.00009221,0.00031949,-0.00022921,0.00023938,-0.00057254,0.0001 3816,0.00002221,-0.00022880,0.00018726,0.00013383,0.00408220,-0.006658 53,0.04019818,0.10950310,-0.23503352,-0.03975296,-0.11498105,0.2540754 6,-0.00086743,0.00006709,-0.00083229,-0.00193171,-0.00033581,0.0004622 2,0.00009147,0.00024167,-0.00013607,0.00011829,-0.00028238,-0.00047711 ,-0.01994503,-0.01054404,-0.02277942,-0.11526051,-0.01899501,-0.046625 12,0.00219447,0.00114718,0.00265733,0.47916522,0.00056825,0.00005976,- 0.00101487,-0.00159646,0.00042312,0.00096104,0.00037368,0.00002248,0.0 0044105,-0.00048066,-0.00034657,-0.00046464,-0.00333932,0.00364932,0.0 0326252,-0.01826446,-0.08621680,-0.01859192,0.00835345,0.00725545,0.00 993445,-0.02544004,0.58421073,0.00035550,-0.00026384,0.00039512,-0.000 28741,0.00060058,-0.00019140,-0.00010964,-0.00017969,0.00000113,0.0001 2326,-0.00027693,0.00021818,0.00086331,0.00524964,0.00906063,-0.040626 72,-0.02489670,-0.14279853,-0.01701935,-0.01312636,-0.02281920,-0.0275 8530,-0.03605389,0.55237827,-0.00182361,0.00009814,0.00011644,-0.00310 508,0.00005608,-0.00028889,-0.00010862,0.00012369,-0.00005454,-0.00011 576,0.00009191,-0.00006659,0.00031833,-0.00018443,0.00058411,0.0046866 9,-0.01704467,0.00096697,0.00078317,0.00032863,0.00019229,-0.06076709, 0.06130789,0.00407853,0.07548959,0.00034571,0.00049240,0.00097199,0.00 200081,-0.00013368,-0.00070650,-0.00019243,0.00003531,-0.00019982,0.00 040516,0.00037967,0.00055233,0.00009930,-0.00106367,-0.00045056,0.0043 6235,-0.01347084,0.00126159,0.00012708,0.00069502,-0.00038156,0.058810 61,-0.29481617,-0.02149715,-0.06820913,0.31954282,0.00043712,0.0000060 1,0.00019438,-0.00030314,0.00001804,0.00064309,-0.00027655,0.00015883, -0.00032240,0.00004119,0.00011968,-0.00012771,0.00000640,0.00006725,0. 00042350,0.00749855,-0.02366484,-0.00178144,0.00083886,0.00026411,0.00 044857,0.00380902,-0.01988384,-0.05089011,-0.00450042,0.02475499,0.052 74273,0.00002708,0.00017395,0.00010830,-0.00001791,-0.00002316,-0.0001 0859,0.00006895,-0.00018131,0.00008104,-0.00003088,0.00000742,0.000137 18,0.00100848,0.00065474,-0.00051387,0.00336634,0.01056344,-0.01867042 ,-0.00181922,-0.00226199,-0.00290280,-0.05812307,-0.02288577,0.0447985 8,0.00077241,0.00312203,-0.00733022,0.06740737,0.00001736,-0.00023456, -0.00004514,0.00011214,0.00005838,0.00035391,-0.00007365,0.00004442,-0 .00022726,0.00003811,0.00003522,-0.00014936,0.00041306,0.00048178,0.00 089689,0.00350609,0.00729229,-0.01317721,-0.00139660,-0.00061571,-0.00 228152,-0.02319621,-0.10035748,0.10468074,-0.00610545,-0.01330191,0.02 775001,0.02641464,0.10663371,-0.00015308,0.00020410,-0.00008610,-0.000 27419,-0.00010721,0.00008527,0.00014330,-0.00010977,0.00009955,-0.0000 2445,0.00004517,-0.00000570,0.00099811,-0.00001252,-0.00085746,0.00341 580,0.01115601,-0.02297820,-0.00262847,-0.00225242,-0.00215008,0.04456 074,0.10206073,-0.25289267,-0.00094208,-0.00151640,0.00382133,-0.04751 818,-0.11305279,0.27482659,-0.00009748,0.00012248,0.00010685,0.0004239 2,-0.00019918,-0.00002347,-0.00002557,0.00003235,-0.00000997,0.0000546 3,0.00004088,0.00008342,0.00039261,-0.00120958,-0.00169001,-0.02626680 ,-0.00315296,-0.00109308,0.00137668,0.00076213,0.00104894,-0.19183128, 0.01066867,0.02644833,-0.01085355,0.00023759,0.00224466,-0.00786919,0. 00057158,0.00156496,0.48419852,-0.00017988,0.00010544,0.00065813,0.000 90007,-0.00016029,-0.00049343,-0.00015216,0.00003862,-0.00019095,0.000 14229,0.00023498,0.00032676,-0.00053001,-0.00187337,-0.00271011,-0.016 31707,0.00089309,0.00295279,0.00108874,0.00019871,0.00021249,0.0102925 4,-0.08058114,-0.00179259,0.03340304,-0.00040456,-0.00680070,-0.015158 21,0.00174051,0.00238489,0.00460236,0.58259954,-0.00000500,0.00021755, 0.00012176,0.00013835,-0.00058040,-0.00016108,0.00006188,0.00001606,0. 00004270,-0.00003675,0.00011309,0.00007635,-0.00178872,-0.00291081,-0. 00516793,-0.02621561,0.00323821,0.00608559,-0.00112789,0.00001175,0.00 111108,0.02819149,-0.00160821,-0.08702412,0.00283426,0.00013264,-0.000 79202,0.02991163,-0.00353238,-0.00460454,0.02349169,0.00284491,0.57130 926,0.00010250,-0.00007934,-0.00025369,-0.00018799,0.00003820,0.000157 08,0.00005815,-0.00002083,0.00006968,-0.00006121,-0.00010523,-0.000130 14,-0.00002573,0.00015268,0.00012951,0.00050214,0.00229001,0.00077308, -0.00001861,-0.00014957,0.00000987,-0.01001652,0.03276611,0.00097594,- 0.00650612,0.00000053,0.00121932,0.00148573,-0.00021933,-0.00001840,-0 .06825274,0.07149226,0.00265431,0.07664689,-0.00001921,0.00001864,0.00 003041,0.00002459,-0.00000399,-0.00001024,-0.00001725,0.00000848,-0.00 001243,0.00001258,0.00000093,0.00000701,-0.00004199,-0.00000068,0.0000 8647,0.00021752,-0.00032011,-0.00042957,-0.00002054,-0.00005845,-0.000 04281,0.00090112,-0.00010887,-0.00012910,-0.00026217,0.00139305,-0.000 10059,0.00032528,0.00036136,-0.00016846,0.07512358,-0.30049184,-0.0096 4187,-0.08059238,0.32333641,-0.00001274,0.00000450,0.00005808,0.000127 39,-0.00000014,-0.00007849,-0.00000878,0.00000207,-0.00001164,0.000029 29,-0.00000476,0.00003375,-0.00000555,-0.00016440,0.00008615,-0.000644 28,0.00074791,-0.00010510,0.00001119,0.00004245,0.00004106,0.00233064, -0.00752952,-0.00095655,0.00169480,-0.00005627,0.00035949,-0.00025405, -0.00050096,0.00009125,0.00266182,-0.00950469,-0.04876464,-0.00441302, 0.01139250,0.04820060,0.00004576,-0.00008745,-0.00003720,0.00003223,0. 00005563,0.00007075,-0.00004055,0.00003961,-0.00004457,-0.00000137,-0. 00000671,-0.00004082,0.00004325,0.00040633,0.00016670,0.00175273,-0.00 040350,0.00195069,-0.00029567,0.00010443,-0.00100463,-0.00797728,-0.01 545518,0.03046027,0.00132194,0.00028311,-0.00030295,-0.00660261,0.0009 0535,0.00099045,-0.05775463,-0.02180225,0.04427949,0.00112120,0.002925 33,-0.00873099,0.06464529,0.00002482,-0.00000722,-0.00003136,-0.000006 75,0.00000007,-0.00000653,0.00000792,0.00000475,0.00002347,-0.00000981 ,-0.00002071,-0.00000794,-0.00011075,0.00002945,-0.00010377,-0.0002727 5,0.00022407,0.00053186,-0.00041419,-0.00002481,-0.00006471,0.00084065 ,0.00083784,-0.00359978,-0.00042728,0.00040298,-0.00046723,0.00072399, 0.00081511,-0.00017043,-0.02230993,-0.09685368,0.09969890,-0.00653475, -0.01138238,0.02848068,0.02428602,0.09943332,-0.00002913,0.00004580,0. 00002627,0.00003021,0.00001009,-0.00006600,0.00001328,-0.00001316,0.00 003043,0.00001666,-0.00000886,0.00002616,0.00001769,-0.00006672,0.0001 4511,-0.00080834,-0.00063070,0.00088353,0.00059379,0.00041237,0.000413 13,0.00138715,0.00238424,-0.00616668,0.00020041,-0.00040588,-0.0000208 8,0.00121556,-0.00085875,0.00105855,0.04546095,0.09953670,-0.25099864, -0.00099273,-0.00115566,0.00184591,-0.05208028,-0.10985974,0.27161285, 0.00000736,0.00001735,0.00005207,0.00006913,-0.00017338,-0.00006740,0. 00001691,-0.00000206,-0.00001291,-0.00002808,0.00005680,0.00003616,-0. 00021721,-0.00110089,-0.00187784,-0.00617351,0.00175895,0.00354626,0.0 0013871,0.00022956,0.00020358,-0.01766874,-0.01515266,-0.02430066,0.00 122800,0.00050181,-0.00046431,0.00107450,-0.00047171,0.00031540,-0.121 98859,-0.06591192,-0.10012546,0.00502050,0.00353263,0.00766150,0.00342 987,0.00419135,0.00486369,0.13535364,0.00001767,-0.00000015,-0.0000279 0,-0.00006854,0.00000743,0.00003351,0.00000639,-0.00000062,0.00001153, -0.00001531,-0.00000077,-0.00000977,0.00020559,0.00025411,0.00003308,0 .00158096,-0.00022837,-0.00005281,-0.00011589,-0.00003268,-0.00026091, 0.00306866,0.00079050,0.00320082,-0.00017846,0.00050858,0.00051030,-0. 00041180,-0.00012852,-0.00003147,-0.06700307,-0.10603661,-0.08873825,- 0.01738662,-0.01228267,-0.02266965,0.00896943,0.00679896,0.01045931,0. 07222457,0.11014701,0.00000208,-0.00002131,-0.00000786,-0.00006005,0.0 0002305,0.00002000,0.00001221,-0.00002033,-0.00000973,-0.00001076,0.00 000371,-0.00000221,0.00032342,-0.00003280,0.00048639,0.00177554,-0.000 21133,-0.00001224,0.00026323,-0.00006326,0.00031991,0.00582774,0.00463 082,0.00603182,-0.00065307,0.00028454,0.00022417,-0.00058199,0.0001725 6,0.00051428,-0.10191820,-0.08856868,-0.18258494,0.00066430,0.00039345 ,-0.00062940,-0.01499962,-0.01416763,-0.01910637,0.10967485,0.09746377 ,0.19468315,-0.00024666,0.00282707,0.00113153,0.00519617,0.00312509,0. 00778764,-0.00016622,-0.00013051,-0.00023003,0.00101155,0.00092161,0.0 0094472,-0.11056538,-0.02423034,-0.04481239,-0.02526657,-0.01321890,-0 .02724551,0.00092732,-0.00000714,-0.00132757,-0.00458442,0.00237934,0. 00284288,0.00012300,-0.00012761,0.00019701,-0.00001021,0.00009182,-0.0 0019937,-0.00044758,-0.00093582,-0.00165074,0.00002200,0.00004578,0.00 001245,0.00004050,-0.00002076,0.00008837,-0.00069261,0.00001213,0.0001 1887,0.56558657,0.00119765,-0.00607347,-0.00138281,-0.01592665,-0.0154 7603,-0.03067364,-0.00033865,0.00073178,0.00016504,-0.00100031,0.00167 009,0.00021892,-0.02261119,-0.09737469,-0.03868761,-0.00247655,0.00250 567,0.00036136,-0.00042409,-0.00001619,-0.00018596,0.00058025,0.000023 71,-0.00013388,0.00019565,0.00017978,-0.00002500,-0.00009025,-0.000104 16,0.00000677,0.00012750,0.00025880,0.00009888,-0.00004846,0.00000949, 0.00002500,-0.00002098,-0.00001614,0.00001529,0.00007263,-0.00002416,0 .00000864,-0.02391670,0.58138931,0.00011284,-0.00032714,0.00041123,-0. 00506280,-0.01096645,-0.00746570,-0.00000813,0.00031184,-0.00024027,-0 .00073902,0.00079224,0.00010918,-0.03827332,-0.03936824,-0.13406403,-0 .00410892,0.00290843,0.00685675,0.00050416,0.00037107,0.00035440,0.002 72878,-0.00072981,-0.00105351,-0.00006173,0.00007800,-0.00004703,0.000 05605,-0.00000638,0.00003611,0.00027358,0.00043790,0.00078721,0.000012 10,-0.00002540,-0.00001693,-0.00001478,0.00001494,-0.00005117,0.000352 67,0.00000054,-0.00004784,-0.04906674,-0.02739214,0.51782251,-0.000165 01,0.00016435,0.00007556,0.00047755,0.00033030,0.00038314,0.00018353,- 0.00014845,-0.00000120,-0.00008616,-0.00015966,0.00016084,0.00090889,0 .01047166,-0.01313530,0.00039477,0.00061378,-0.00029382,-0.00084935,-0 .00021409,-0.00013141,0.00013627,-0.00020106,0.00009925,-0.00000198,0. 00001077,-0.00001682,0.00007409,0.00003507,0.00005422,0.00000435,0.000 04463,0.00004248,-0.00000036,-0.00000490,-0.00000329,-0.00001658,-0.00 001236,-0.00000135,0.00003054,0.00000225,0.00000630,-0.05036135,-0.021 80700,0.02842594,0.05171090,0.00009230,0.00026963,0.00012793,-0.000019 29,-0.00011471,0.00000104,-0.00018072,-0.00020137,-0.00053750,0.000163 00,0.00001838,0.00005979,0.00254676,0.00572175,-0.00901232,-0.00012616 ,0.00000711,0.00057525,0.00006368,0.00020481,-0.00012754,0.00019231,0. 00005503,-0.00013793,-0.00001297,-0.00000434,0.00000237,-0.00003159,-0 .00000514,-0.00005422,0.00000510,-0.00000170,0.00005704,-0.00000132,-0 .00000561,0.,0.00001035,0.00001565,-0.00000949,0.00002010,0.00000549,- 0.00000998,-0.02166323,-0.14339946,0.12836972,0.02498111,0.15232846,-0 .00007878,0.00001846,0.00040780,0.00052611,0.00050470,0.00101385,-0.00 024429,-0.00086359,-0.00004986,0.00004761,-0.00002619,-0.00015801,0.00 573443,0.01639311,-0.01857911,0.00130267,0.00063908,0.00014626,-0.0006 8180,-0.00024442,0.00051432,-0.00012397,-0.00029320,0.00023003,-0.0000 3216,-0.00003650,-0.00003396,0.00014300,0.00005655,0.00015145,-0.00002 946,-0.00002525,0.00000082,0.00002084,-0.00000629,-0.00000383,-0.00002 354,-0.00000554,0.00000576,0.00000348,0.00000102,-0.00000140,0.0269440 9,0.12566166,-0.21516691,-0.02877298,-0.13856171,0.23426918,0.00064234 ,-0.00100821,-0.00047112,-0.00194736,-0.00060085,-0.00315331,-0.000035 59,0.00026653,0.00004803,0.00021054,-0.00014163,-0.00014662,0.00628711 ,-0.01706089,-0.00211910,0.00044905,-0.00100057,0.00026261,-0.00004748 ,0.00005422,0.00009376,0.00004756,0.00012914,-0.00001568,0.00008194,0. 00011612,0.00006769,0.00004228,-0.00003065,0.00003465,0.00001027,0.000 00981,0.00005847,-0.00005385,0.00000012,-0.00001592,-0.00001259,-0.000 00840,-0.00000940,0.00002949,0.00002228,0.00001458,-0.07796758,0.08414 121,0.02074105,0.00076197,-0.00528987,-0.00151013,0.08074578,0.0002908 6,-0.00062453,-0.00021563,-0.00158449,0.00028900,-0.00247826,0.0000314 9,0.00029474,0.00015041,-0.00006793,0.00016174,0.00018028,0.00279684,- 0.01143515,-0.00130439,0.00095982,-0.00132005,-0.00079485,-0.00010458, -0.00006529,-0.00001026,-0.00009721,-0.00003640,0.00009190,0.00007123, 0.00007222,0.00002812,0.00003222,-0.00001948,0.00002701,0.00001330,0.0 0002476,0.00001116,-0.00005243,0.00001103,-0.00000675,-0.00001198,-0.0 0001465,0.00000163,-0.00000170,0.00001797,0.00001098,0.08042867,-0.278 28385,-0.05784632,0.00591770,-0.01546086,-0.00510551,-0.08928747,0.300 59970,0.00014299,-0.00160700,-0.00008193,-0.00294186,-0.00104300,-0.00 398083,-0.00015352,-0.00030149,0.00012473,-0.00023514,0.00032567,-0.00 001409,0.00950348,-0.02456922,-0.00674518,0.00083107,-0.00058267,0.000 26375,-0.00010364,0.00011264,0.00000182,0.00004490,-0.00002837,-0.0000 2291,0.00007207,0.00009325,0.00001819,0.00001186,-0.00003051,-0.000003 23,0.00001310,0.00003305,0.00004013,-0.00005333,0.00000400,0.00000499, -0.00000477,0.00000592,-0.00000670,0.00001460,0.00001384,0.00000196,0. 02013268,-0.05587168,-0.06264422,-0.00935468,0.02411553,0.00740672,-0. 02001993,0.06460155,0.06632845,0.00031242,0.00011801,-0.00003586,0.000 65409,0.00094987,0.00043224,0.00007667,0.00020442,-0.00001112,0.000553 10,-0.00060500,-0.00015451,-0.01846367,0.00000883,0.00343526,-0.000260 11,-0.00136004,-0.00316067,0.00036560,0.00004885,-0.00001162,-0.000633 26,0.00056884,0.00071543,0.00001312,-0.00009543,-0.00000212,-0.0000492 8,0.00000320,-0.00008213,-0.00008004,-0.00022841,-0.00038170,0.0000234 1,0.00001324,0.00000932,0.00002032,0.00000210,0.00002299,-0.00015720,0 .00000045,0.00002205,-0.30649339,-0.00771534,0.05843448,-0.00167007,0. 00023509,0.00009586,-0.00748825,-0.00117451,0.00146777,0.33253916,0.00 034858,0.00010341,0.00006648,-0.00114256,0.00033643,0.00077602,-0.0000 6300,-0.00000661,-0.00013821,0.00017074,-0.00056471,-0.00061485,-0.012 69366,-0.00188163,0.00384949,-0.00056318,-0.00188498,-0.00263540,0.000 24601,0.00008297,-0.00022817,-0.00061021,0.00051665,0.00021849,0.00003 739,-0.00000687,0.00007400,-0.00002294,-0.00000894,-0.00006673,-0.0000 4426,-0.00011638,-0.00019468,-0.00002289,0.00001055,-0.00000623,0.0000 0452,-0.00000423,0.00001368,-0.00008759,0.00002000,0.00001909,-0.00695 082,-0.04880503,0.00043434,-0.01927858,-0.00091940,0.00289816,0.028971 79,0.00353241,-0.00637015,0.00982955,0.04896732,0.00012475,0.00018677, 0.00000848,-0.00022511,0.00126595,0.00093227,0.00009064,0.00001857,-0. 00000229,0.00036045,-0.00046866,0.00008131,-0.02823069,-0.00165346,0.0 0461056,-0.00125736,-0.00219773,-0.00512889,-0.00001959,-0.00021317,0. 00013591,-0.00145948,0.00040026,0.00090734,0.00004658,-0.00002299,0.00 004115,0.00004448,0.00003122,-0.00000403,-0.00013432,-0.00025562,-0.00 048851,-0.00000862,0.00001392,0.00000185,0.00000621,-0.00001574,0.0000 2192,-0.00019849,0.00000857,0.00003689,0.06235700,0.00165668,-0.059608 37,0.02507299,-0.00077799,-0.00483651,0.00565829,0.00132265,-0.0023803 9,-0.06326853,0.00030169,0.06418279,0.00035641,0.00043588,0.00072573,0 .00238738,0.00168355,-0.00614540,-0.00083537,0.00100154,0.00085900,-0. 00036257,-0.00027264,0.00024301,-0.07171881,0.02221509,-0.01695071,-0. 01316761,-0.02412452,0.03463069,-0.00631298,0.00029316,0.00110843,0.00 057106,0.00021193,-0.00034077,-0.00008895,-0.00020432,0.00011500,-0.00 084023,-0.00068431,0.00036520,0.00011897,-0.00012615,0.00040969,0.0000 5945,0.00006387,-0.00003003,-0.00003326,0.00005580,-0.00003463,-0.0000 3331,-0.00000562,-0.00016477,0.00416947,0.00861446,-0.00964741,-0.0017 2344,-0.00140299,-0.00200376,0.00032534,-0.00039188,-0.00002823,-0.000 64706,0.00054586,0.00077377,0.51617202,-0.00092567,0.00277620,0.000649 68,-0.01036769,-0.03484531,0.03624302,0.00383814,-0.00753307,-0.001856 86,0.00076644,0.00225205,0.00018770,0.03595349,-0.08023415,0.03393577, -0.00425629,-0.00132664,0.00093526,0.00128717,0.00048660,-0.00073095,- 0.00040805,0.00005348,-0.00069422,0.00012702,0.00016783,0.00016304,-0. 00033251,-0.00030133,0.00039038,0.00016394,0.00002486,0.00039840,-0.00 015983,0.00000583,-0.00001294,-0.00011969,0.00001289,0.00000545,0.0000 8731,0.00002947,0.00000376,0.00319999,0.00118016,0.00579048,-0.0002533 1,0.00126486,-0.00060928,0.00001532,0.00102505,-0.00026548,-0.00070346 ,0.00021837,0.00018082,-0.03781244,0.14115951,-0.00017921,-0.00117961, 0.00118487,0.00015801,0.01261706,-0.00671294,-0.00032637,0.00067244,0. 00128703,0.00085982,0.00010741,-0.00009538,-0.03467224,0.03992023,-0.0 8162528,0.01057196,0.00546360,-0.01076713,0.00000654,-0.00013831,0.000 78361,-0.00153098,-0.00014844,-0.00005608,0.00005956,0.00002043,-0.000 10010,-0.00008943,-0.00038293,0.00058931,0.00001034,-0.00030255,0.0000 2338,-0.00004584,-0.00000091,-0.00000362,-0.00011489,-0.00001879,0.000 08506,-0.00005135,0.00004013,0.00001338,0.00438893,0.02561630,-0.04509 887,-0.00374283,-0.00360192,-0.00603019,0.00087350,0.00029147,0.002407 13,0.00093893,0.00077629,0.00221393,-0.10122327,-0.10298156,0.20550768 ,0.00003528,-0.00096839,-0.00041482,0.00248575,0.00347337,-0.00221582, 0.00011176,0.00130438,-0.00027974,0.00044107,-0.00094241,-0.00054381,- 0.02900903,-0.01843388,0.02778240,0.00419433,-0.00446551,0.00403022,-0 .00186276,0.00034581,-0.00001649,0.00035784,0.00017903,0.00050439,-0.0 0005606,-0.00006643,0.00003714,-0.00017151,0.00009339,-0.00025122,-0.0 0013245,-0.00002328,-0.00029331,0.00000354,0.00001007,0.00000207,0.000 12582,0.00002691,-0.00004456,-0.00009170,0.00001683,-0.00001892,0.0007 9561,0.00164014,-0.00464844,0.00040875,0.00000328,-0.00119748,-0.00007 857,0.00029178,0.00063226,0.00144766,0.00042558,0.00002393,-0.42496832 ,0.00685390,0.12328909,0.44788588,0.00018899,-0.00013749,-0.00005169,0 .00014292,-0.00154328,0.00182381,-0.00116840,0.00078435,0.00019952,-0. 00230373,-0.00114385,0.00051022,-0.03065979,0.00095732,0.00054586,0.00 027155,-0.00430927,0.00538457,-0.00152723,0.00032913,0.00019011,0.0002 1955,0.00000948,0.00049574,0.00004950,0.00012142,-0.00000154,-0.000085 55,-0.00007734,-0.00025819,-0.00005442,0.00003304,-0.00014392,-0.00006 429,0.00000296,0.00001396,0.00007065,0.00001648,-0.00004749,-0.0000532 3,0.00001376,-0.00001750,-0.00048960,0.00177012,-0.00102031,-0.0002114 4,-0.00001347,-0.00019091,0.00002468,0.00008434,0.00035060,0.00012898, -0.00034936,0.00003440,0.02655659,-0.02627211,0.02338757,0.00854998,0. 02833643,0.00024262,0.00067004,0.00020692,-0.00028142,-0.00101127,0.00 224825,0.00046789,-0.00073817,0.00013587,0.00033550,0.00023380,-0.0003 8315,0.04389826,-0.00313753,-0.01583588,-0.00162282,0.00674707,-0.0067 1672,0.00236397,-0.00032123,-0.00003367,0.00005865,-0.00020460,-0.0005 6348,-0.00004616,-0.00006903,0.00002660,0.00030454,0.00011616,0.000480 41,0.00011912,0.00002848,0.00037936,0.00004162,-0.00000774,-0.00002256 ,-0.00017120,-0.00003626,0.00004322,0.00013072,-0.00002072,0.00003041, 0.00003042,0.00036006,-0.00086770,0.00081092,0.00003843,0.00072488,0.0 0034605,-0.00013979,-0.00046994,0.00156298,0.00020628,-0.00108476,0.09 724962,0.02995509,-0.06494391,-0.14601902,-0.03109933,0.08636135,-0.00 009208,0.00023072,0.00043935,-0.00775298,-0.00257822,0.00096867,0.0002 4137,-0.00018806,-0.00037478,-0.00048810,0.00254151,0.00076118,-0.0111 5309,0.04061864,0.00919344,-0.07332748,0.03581407,0.01614198,0.0014950 9,0.00209299,-0.00096909,0.00721349,-0.01329297,-0.00358306,-0.0014977 4,-0.00173912,-0.00329703,-0.00000912,-0.00000286,-0.00048462,0.000183 99,-0.00021212,-0.00107239,0.00018027,-0.00119396,-0.00018531,-0.00002 784,0.00032473,0.00024803,0.00059218,-0.00072460,-0.00028894,-0.000640 92,-0.00002343,-0.00038927,-0.00032429,0.00068675,-0.00023117,-0.00208 798,0.00191851,0.00040240,-0.00000871,0.00082893,0.00024571,0.00264571 ,0.00038037,-0.00164116,0.00012780,-0.00056232,0.00011338,0.11987173,- 0.00011613,0.00001166,0.00009364,0.00355836,0.00245286,-0.00017344,-0. 00039761,0.00013830,0.00009610,0.00032706,-0.00136427,-0.00033909,0.01 493568,-0.02087045,-0.00622928,0.03763098,-0.16190386,-0.06699187,0.00 679536,-0.02671315,-0.00077192,0.00342057,-0.03639047,-0.00989357,-0.0 0382835,-0.00116528,-0.00477441,0.00088791,0.00062964,0.00102348,0.001 75300,0.00122326,0.00010967,-0.00097807,-0.00011221,0.00007121,-0.0002 8248,-0.00009534,0.00024362,0.00036096,0.00010573,0.00005507,-0.001706 71,-0.00007461,-0.00155667,-0.00007596,0.00009688,0.00013606,0.0005518 2,0.00095789,0.00078603,-0.00030471,0.00058362,0.00011054,-0.00064846, 0.00018586,0.00053235,0.00069621,0.00065257,-0.00056663,-0.08152016,0. 35434047,-0.00036160,0.00019149,0.00019434,0.00304839,0.00144180,0.000 42026,-0.00015259,-0.00030855,0.00016040,0.00038461,-0.00111219,0.0001 2181,0.00616441,-0.01561185,-0.00204078,0.00429712,-0.03155707,-0.1139 0960,-0.00935498,0.02942802,0.00488633,0.01097445,-0.03309219,-0.00441 452,-0.00379238,-0.00183589,-0.00569378,0.00073348,0.00079006,-0.00046 658,0.00123493,0.00099413,0.00099626,-0.00130626,-0.00000021,-0.000103 62,-0.00017509,0.00002721,0.00011284,0.00011472,0.00024970,0.00003875, -0.00203927,0.00002968,-0.00032329,0.00006484,-0.00006822,-0.00009411, -0.00076418,0.00114383,0.00044419,0.00002455,0.00063683,0.00027707,-0. 00214754,-0.00007061,0.00206695,-0.00017352,0.00038578,-0.00014288,0.0 0049089,-0.04239384,0.34651325,-0.00003328,-0.00000758,0.00001674,0.00 023520,0.00023783,-0.00004569,-0.00004425,0.00010387,-0.00001357,0.000 06553,-0.00017648,0.00012076,-0.00080879,-0.00059568,-0.00069255,-0.00 561252,0.00536883,-0.00821833,0.00073622,-0.00134290,-0.00002642,0.000 44205,-0.00193698,0.00116299,-0.00014305,-0.00007548,-0.00012111,0.000 05820,0.00016787,0.00021288,-0.00094083,-0.00051217,0.00065047,-0.0002 0300,-0.00102815,-0.00017868,0.00017752,-0.00026135,-0.00013592,0.0000 4216,-0.00018865,-0.00005610,-0.00000960,0.00009244,-0.00024233,-0.000 07251,-0.00004653,-0.00011739,-0.00024105,0.00018092,-0.00005629,0.000 11801,0.00002729,0.00011771,-0.00501158,0.00418153,0.00287946,-0.00052 735,0.00119188,-0.00102591,-0.04923028,0.00703768,0.00453395,0.5278126 4,-0.00001402,0.00010922,0.00003092,0.00001223,-0.00026243,0.00013314, -0.00006696,0.00026380,-0.00010398,0.00009614,0.00008850,-0.00013803,- 0.00245824,0.00123926,0.00008076,0.00431624,-0.02905753,0.04404499,0.0 0438746,-0.00796248,-0.00293415,0.00032315,0.00143131,-0.00206558,0.00 028451,0.00021952,0.00200061,-0.00106282,-0.00257740,0.00102022,-0.000 19733,-0.00098624,0.00029938,-0.00046310,-0.00031377,-0.00030367,-0.00 001507,-0.00014346,-0.00000111,-0.00017466,0.00003615,0.00005118,0.000 24839,-0.00051977,-0.00019771,-0.00012196,0.00018783,-0.00012113,0.000 11454,0.00017642,0.00023963,0.00005809,0.00020764,0.00001272,0.0045913 1,-0.00036665,-0.00211196,0.00146404,-0.00050556,0.00010453,0.03402424 ,-0.09918764,0.07422746,0.06625801,0.17540935,-0.00000204,0.00006408,0 .00004781,-0.00032037,0.00009406,0.00006587,0.00003467,-0.00022526,0.0 0003751,-0.00005828,0.00009388,0.00002290,0.00121840,0.00075524,-0.001 27721,0.00184031,0.01102047,0.00043830,-0.00155572,-0.00064924,0.00321 616,-0.00124460,-0.00443877,0.00038896,-0.00046258,-0.00091482,0.00099 412,0.00060606,-0.00032980,0.00254418,0.00040492,0.00011376,-0.0002305 7,0.00004566,-0.00023097,0.00000586,-0.00023770,-0.00009510,0.00012402 ,0.00015694,-0.00002357,-0.00002282,-0.00035792,-0.00052083,0.00019959 ,0.00021963,-0.00022043,0.00020745,0.00027221,0.00018545,-0.00020909,- 0.00012958,0.00014673,0.00005336,0.00169965,-0.00150006,0.00048130,-0. 00003808,-0.00064770,0.00085480,-0.04649718,0.11334057,-0.20316144,-0. 08431771,-0.15854925,0.25184676,0.00007530,-0.00000075,-0.00006994,-0. 00053475,-0.00016249,0.00038415,0.00005359,-0.00029484,0.00008365,-0.0 0008775,0.00016940,-0.00002654,0.00216344,0.00250083,-0.00197538,0.003 19945,-0.00293977,-0.00203954,-0.00066502,0.00098064,0.00022016,-0.000 73137,0.00053926,0.00043994,0.00024941,0.00028698,0.00010272,0.0001578 2,-0.00018892,-0.00007950,-0.00022320,0.00011370,-0.00002665,0.0001003 3,-0.00001515,-0.00005785,0.00000595,-0.00009519,-0.00002243,0.0000179 5,-0.00002864,0.00004726,-0.00041969,-0.00026236,0.00062123,0.00017949 ,-0.00022515,0.00022883,0.00032664,-0.00015917,-0.00031777,-0.00017254 ,0.00004345,-0.00012030,-0.00106234,-0.00151568,-0.00041858,-0.0015233 4,-0.00021526,0.00109028,0.01408898,0.01190305,-0.01179893,-0.46680946 ,-0.11160418,0.12872333,0.45161113,-0.00000320,-0.00007782,0.00000098, -0.00009372,0.00009826,-0.00027311,-0.00000349,0.00018421,-0.00005253, -0.00004247,-0.00001670,0.00007555,0.00037932,-0.00219348,0.00162675,- 0.00482745,-0.00159093,0.00349009,0.00069791,-0.00079302,-0.00048597,- 0.00019639,-0.00048495,0.00020330,0.00007825,0.00015669,-0.00019922,-0 .00035774,-0.00036047,-0.00051816,-0.00005373,0.00013020,0.00010287,0. 00013868,-0.00007816,-0.00002027,0.00014453,-0.00002895,-0.00007062,0. 00007581,-0.00000062,-0.00000779,0.00011824,0.00044864,-0.00007293,-0. 00008284,-0.00004984,-0.00021930,0.00001096,0.00001299,-0.00001214,0.0 0001739,-0.00003126,0.00006061,-0.00059571,0.00003622,0.00142169,-0.00 047479,0.00124033,-0.00110763,-0.01742362,-0.01350147,0.01650464,-0.07 867619,-0.03748607,0.04253157,0.10117024,0.05438619,-0.00002037,-0.000 12126,-0.00001958,0.00018508,0.00009021,-0.00041798,-0.00002286,0.0001 3961,-0.00001527,-0.00000069,-0.00004005,0.00002692,-0.00104135,0.0005 7834,0.00185194,0.00038436,0.00112505,0.00044114,-0.00011305,0.0001707 4,0.00016247,-0.00023874,0.00000715,0.00023828,0.00005461,-0.00005640, -0.00012788,-0.00018221,-0.00027310,-0.00024970,-0.00026909,0.00012057 ,-0.00015691,0.00044873,0.00003449,-0.00003261,0.00005847,-0.00013245, -0.00001831,-0.00002824,-0.00019108,0.00002371,-0.00004706,0.00064926, 0.00011888,0.00003759,-0.00022783,-0.00012463,-0.00024551,-0.00014467, -0.00048356,0.00007600,-0.00016318,0.00002893,0.00053672,-0.00011690,- 0.00121012,-0.00014627,0.00015643,-0.00042739,0.03000897,0.01709239,-0 .02588183,0.08555303,0.04428105,-0.05662782,-0.11498811,-0.06297838,0. 08290132\\-0.00000277,-0.00000243,-0.00000448,-0.00000934,0.00000525,0 .00000883,-0.00000072,-0.00000752,0.00000879,0.00000979,0.00000652,0.0 0000306,-0.00002438,-0.00002935,0.00004378,0.00000981,-0.00000963,0.00 001527,-0.00000495,-0.00000714,-0.00000218,0.00000110,-0.00000968,-0.0 0000500,-0.00000545,-0.00001089,-0.00000156,0.00000122,-0.00000220,0.0 0000319,0.00001201,0.00000082,0.00000340,-0.00000223,0.00001153,-0.000 00097,-0.00000353,-0.00000281,0.00000975,-0.00000475,-0.00000411,-0.00 000988,-0.00001289,-0.00001006,-0.00001973,-0.00000310,-0.00000634,0.0 0000932,-0.00000063,0.00000724,0.00000141,0.00000986,-0.00000358,-0.00 000557,0.00003394,0.00002547,-0.00004989,0.00001051,0.00000900,-0.0000 0740,-0.00001294,0.00002932,-0.00001742,-0.00000871,-0.00000504,0.0000 3193,0.00000816,0.00001564,-0.00001465\\\@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 4 days 21 hours 16 minutes 36.8 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 09:41:31 2017.