Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242812/Gau-24004.inp" -scrdir="/scratch/8242812/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 24015. 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-p15.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 -0.74948 -0.0747 2.14645 6 -1.04145 -0.89086 1.47903 1 -0.48835 -1.79164 1.76428 1 -2.10911 -1.09159 1.60504 6 -0.75036 -0.53424 0.02472 6 0.68124 0.0143 -0.20878 1 0.78542 0.29147 -1.26439 6 1.79399 -0.96718 0.18755 1 1.55927 -1.95877 -0.21795 1 1.80179 -1.06587 1.2803 6 3.17477 -0.51752 -0.30359 1 3.42146 0.4764 0.08176 1 3.21196 -0.476 -1.39927 1 3.94918 -1.2168 0.03168 6 -1.11832 -1.64903 -0.95166 1 -0.57292 -2.56628 -0.71007 1 -0.88481 -1.36565 -1.98415 1 -2.18876 -1.86183 -0.88216 8 -1.59913 0.66503 -0.32458 8 -2.89654 0.44642 -0.2271 8 0.90558 1.20251 0.57043 8 0.61281 2.3763 -0.23015 1 -0.35666 2.44638 -0.12388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.094 estimate D2E/DX2 ! ! R2 R(2,3) 1.0949 estimate D2E/DX2 ! ! R3 R(2,4) 1.0937 estimate D2E/DX2 ! ! R4 R(2,5) 1.5254 estimate D2E/DX2 ! ! R5 R(5,6) 1.5508 estimate D2E/DX2 ! ! R6 R(5,15) 1.5269 estimate D2E/DX2 ! ! R7 R(5,19) 1.5102 estimate D2E/DX2 ! ! R8 R(6,7) 1.0964 estimate D2E/DX2 ! ! R9 R(6,8) 1.5358 estimate D2E/DX2 ! ! R10 R(6,21) 1.4385 estimate D2E/DX2 ! ! R11 R(8,9) 1.0967 estimate D2E/DX2 ! ! R12 R(8,10) 1.0972 estimate D2E/DX2 ! ! R13 R(8,11) 1.533 estimate D2E/DX2 ! ! R14 R(11,12) 1.0942 estimate D2E/DX2 ! ! R15 R(11,13) 1.0971 estimate D2E/DX2 ! ! R16 R(11,14) 1.096 estimate D2E/DX2 ! ! R17 R(15,16) 1.0941 estimate D2E/DX2 ! ! R18 R(15,17) 1.0958 estimate D2E/DX2 ! ! R19 R(15,18) 1.0936 estimate D2E/DX2 ! ! R20 R(19,20) 1.3193 estimate D2E/DX2 ! ! R21 R(21,22) 1.4507 estimate D2E/DX2 ! ! R22 R(22,23) 0.9778 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6646 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.0972 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.8735 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.1886 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.1411 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.819 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.7288 estimate D2E/DX2 ! ! A8 A(2,5,15) 113.1395 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.3925 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.6081 estimate D2E/DX2 ! ! A11 A(6,5,19) 101.7187 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.2441 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.7914 estimate D2E/DX2 ! ! A14 A(5,6,8) 113.8261 estimate D2E/DX2 ! ! A15 A(5,6,21) 110.7675 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.9496 estimate D2E/DX2 ! ! A17 A(7,6,21) 107.3321 estimate D2E/DX2 ! ! A18 A(8,6,21) 105.9671 estimate D2E/DX2 ! ! A19 A(6,8,9) 109.1069 estimate D2E/DX2 ! ! A20 A(6,8,10) 108.6417 estimate D2E/DX2 ! ! A21 A(6,8,11) 112.4881 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.7638 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.8481 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.8197 estimate D2E/DX2 ! ! A25 A(8,11,12) 110.8974 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.1989 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.5667 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.0413 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.2122 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.8013 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.5324 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.2437 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.7126 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5786 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.105 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.5885 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.8297 estimate D2E/DX2 ! ! A38 A(6,21,22) 109.751 estimate D2E/DX2 ! ! A39 A(21,22,23) 101.4261 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 48.9469 estimate D2E/DX2 ! ! D2 D(1,2,5,15) 179.0761 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -62.78 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -71.3628 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 58.7664 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 176.9103 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 169.586 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -60.2847 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 57.8592 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -177.1076 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 59.9198 estimate D2E/DX2 ! ! D12 D(2,5,6,21) -59.3597 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 52.4984 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -70.4743 estimate D2E/DX2 ! ! D15 D(15,5,6,21) 170.2463 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -61.979 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 175.0483 estimate D2E/DX2 ! ! D18 D(19,5,6,21) 55.7689 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -58.5579 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -179.2631 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 60.5654 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 72.1347 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -48.5705 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -168.742 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -176.7881 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 62.5067 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -57.6648 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -61.4194 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 178.8687 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 60.4786 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 46.596 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -69.4445 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 168.757 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -75.7413 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 168.2182 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 46.4196 estimate D2E/DX2 ! ! D37 D(21,6,8,9) 168.5687 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 52.5283 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -69.2703 estimate D2E/DX2 ! ! D40 D(5,6,21,22) -94.117 estimate D2E/DX2 ! ! D41 D(7,6,21,22) 24.5188 estimate D2E/DX2 ! ! D42 D(8,6,21,22) 141.9743 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 57.5853 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -62.657 estimate D2E/DX2 ! ! D45 D(6,8,11,14) 177.6234 estimate D2E/DX2 ! ! D46 D(9,8,11,12) 179.326 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 59.0837 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -60.6359 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -63.5417 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 176.216 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 56.4964 estimate D2E/DX2 ! ! D52 D(6,21,22,23) 83.5584 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 -0.749484 -0.074701 2.146452 2 6 0 -1.041448 -0.890858 1.479025 3 1 0 -0.488350 -1.791644 1.764275 4 1 0 -2.109110 -1.091591 1.605039 5 6 0 -0.750362 -0.534244 0.024724 6 6 0 0.681237 0.014299 -0.208784 7 1 0 0.785415 0.291468 -1.264393 8 6 0 1.793991 -0.967175 0.187550 9 1 0 1.559270 -1.958768 -0.217946 10 1 0 1.801790 -1.065866 1.280299 11 6 0 3.174767 -0.517521 -0.303588 12 1 0 3.421464 0.476397 0.081758 13 1 0 3.211957 -0.476000 -1.399272 14 1 0 3.949180 -1.216798 0.031683 15 6 0 -1.118319 -1.649034 -0.951663 16 1 0 -0.572920 -2.566278 -0.710074 17 1 0 -0.884811 -1.365654 -1.984154 18 1 0 -2.188755 -1.861828 -0.882164 19 8 0 -1.599126 0.665034 -0.324577 20 8 0 -2.896536 0.446422 -0.227100 21 8 0 0.905578 1.202505 0.570430 22 8 0 0.612810 2.376300 -0.230154 23 1 0 -0.356659 2.446377 -0.123877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093990 0.000000 3 H 1.778242 1.094852 0.000000 4 H 1.782071 1.093652 1.772651 0.000000 5 C 2.170924 1.525417 2.162347 2.157366 0.000000 6 C 2.757176 2.575976 2.919302 3.506991 1.550774 7 H 3.758172 3.501666 3.890329 4.304041 2.168463 8 C 3.332127 3.116640 2.893940 4.154389 2.586054 9 H 3.804002 3.283881 2.854799 4.187157 2.724437 10 H 2.870824 2.855542 2.450659 3.924443 2.893539 11 C 4.647422 4.592772 4.395210 5.647280 3.938871 12 H 4.686521 4.872302 4.823020 5.946950 4.292876 13 H 5.331624 5.152490 5.042938 6.141546 4.210835 14 H 5.277696 5.206477 4.798333 6.260511 4.748855 15 C 3.494693 2.547348 2.791687 2.798059 1.526919 16 H 3.794585 2.796195 2.594150 3.145525 2.168081 17 H 4.329755 3.499082 3.793332 3.802147 2.178281 18 H 3.799716 2.798984 3.146417 2.604954 2.157290 19 O 2.715711 2.446382 3.410629 2.658803 1.510192 20 O 3.242707 2.853162 3.843680 2.518384 2.373012 21 O 2.618078 2.999771 3.511870 3.927039 2.460941 22 O 3.675800 4.041310 4.749953 4.775254 3.224045 23 H 3.415339 3.765019 4.641474 4.310157 3.010180 6 7 8 9 10 6 C 0.000000 7 H 1.096351 0.000000 8 C 1.535771 2.170149 0.000000 9 H 2.159634 2.599512 1.096712 0.000000 10 H 2.154011 3.057913 1.097224 1.760917 0.000000 11 C 2.551375 2.699373 1.532954 2.166647 2.166667 12 H 2.794064 2.965649 2.178018 3.080198 2.537404 13 H 2.839401 2.548589 2.184007 2.515056 3.084901 14 H 3.500411 3.736855 2.175189 2.514857 2.488595 15 C 2.560654 2.736339 3.200670 2.793521 3.721394 16 H 2.912658 3.212329 2.994182 2.271011 3.442683 17 H 2.740204 2.460440 3.471464 3.073240 4.238437 18 H 3.494302 3.691676 4.219829 3.807660 4.608064 19 O 2.374220 2.590143 3.799950 4.107453 4.139791 20 O 3.603821 3.828414 4.916425 5.063520 5.160769 21 O 1.438519 2.052073 2.375581 3.323025 2.540200 22 O 2.363089 2.333660 3.570503 4.437201 3.942543 23 H 2.645646 2.692349 4.046556 4.804678 4.355050 11 12 13 14 15 11 C 0.000000 12 H 1.094177 0.000000 13 H 1.097101 1.773246 0.000000 14 H 1.095952 1.774233 1.771980 0.000000 15 C 4.486748 5.118110 4.508620 5.180091 0.000000 16 H 4.290431 5.083303 4.378304 4.777100 1.094149 17 H 4.474797 5.119096 4.232857 5.239583 1.095841 18 H 5.559611 6.153942 5.599608 6.239024 1.093593 19 O 4.918224 5.040537 5.059985 5.869575 2.445265 20 O 6.147825 6.325616 6.287968 7.049617 2.842179 21 O 2.978526 2.663778 3.466481 3.925148 3.813686 22 O 3.865646 3.405210 4.032123 4.910222 4.440799 23 H 4.613887 4.265832 4.785597 5.655378 4.247087 16 17 18 19 20 16 H 0.000000 17 H 1.778216 0.000000 18 H 1.771098 1.777875 0.000000 19 O 3.412196 2.718112 2.653978 0.000000 20 O 3.835207 3.227677 2.501616 1.319305 0.000000 21 O 4.246101 4.040648 4.590758 2.713569 3.957750 22 O 5.105424 4.395635 5.122071 2.798215 4.004990 23 H 5.051446 4.274477 4.742595 2.181098 3.234417 21 22 23 21 O 0.000000 22 O 1.450670 0.000000 23 H 1.903292 0.977791 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 -0.749484 -0.074701 2.146452 2 6 0 -1.041448 -0.890858 1.479025 3 1 0 -0.488350 -1.791644 1.764275 4 1 0 -2.109110 -1.091591 1.605039 5 6 0 -0.750362 -0.534244 0.024724 6 6 0 0.681237 0.014299 -0.208784 7 1 0 0.785415 0.291468 -1.264393 8 6 0 1.793991 -0.967175 0.187550 9 1 0 1.559270 -1.958768 -0.217946 10 1 0 1.801790 -1.065866 1.280299 11 6 0 3.174767 -0.517521 -0.303588 12 1 0 3.421464 0.476397 0.081758 13 1 0 3.211957 -0.476000 -1.399272 14 1 0 3.949180 -1.216798 0.031683 15 6 0 -1.118319 -1.649034 -0.951663 16 1 0 -0.572920 -2.566278 -0.710074 17 1 0 -0.884811 -1.365654 -1.984154 18 1 0 -2.188755 -1.861828 -0.882164 19 8 0 -1.599126 0.665034 -0.324577 20 8 0 -2.896536 0.446422 -0.227100 21 8 0 0.905578 1.202505 0.570430 22 8 0 0.612810 2.376300 -0.230154 23 1 0 -0.356659 2.446377 -0.123877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7972791 0.9754636 0.7633687 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 608.3248414027 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 = 608.3089537304 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.52D-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) = -537.181246276 A.U. after 20 cycles NFock= 20 Conv=0.22D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** 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 -- -19.37810 -19.33384 -19.31757 -19.30848 -10.37741 Alpha occ. eigenvalues -- -10.35896 -10.30465 -10.29928 -10.29351 -10.28303 Alpha occ. eigenvalues -- -1.29944 -1.22321 -1.02806 -0.98902 -0.89881 Alpha occ. eigenvalues -- -0.87185 -0.81324 -0.78404 -0.71536 -0.67067 Alpha occ. eigenvalues -- -0.63599 -0.61345 -0.60232 -0.59847 -0.55538 Alpha occ. eigenvalues -- -0.54515 -0.54051 -0.52248 -0.50868 -0.49618 Alpha occ. eigenvalues -- -0.48757 -0.48459 -0.47154 -0.45484 -0.44490 Alpha occ. eigenvalues -- -0.43868 -0.43065 -0.38725 -0.37684 -0.37297 Alpha occ. eigenvalues -- -0.36609 Alpha virt. eigenvalues -- 0.02626 0.03475 0.03600 0.04231 0.05213 Alpha virt. eigenvalues -- 0.05357 0.05530 0.05832 0.06076 0.07520 Alpha virt. eigenvalues -- 0.07701 0.08234 0.08481 0.09306 0.10311 Alpha virt. eigenvalues -- 0.10964 0.11094 0.11283 0.11451 0.11934 Alpha virt. eigenvalues -- 0.12284 0.12461 0.13315 0.13837 0.14084 Alpha virt. eigenvalues -- 0.14300 0.14532 0.15256 0.15756 0.16087 Alpha virt. eigenvalues -- 0.16393 0.17019 0.17284 0.17623 0.18040 Alpha virt. eigenvalues -- 0.19081 0.19304 0.20022 0.20199 0.20552 Alpha virt. eigenvalues -- 0.21181 0.21399 0.21738 0.22299 0.22706 Alpha virt. eigenvalues -- 0.23473 0.23676 0.24159 0.24667 0.24923 Alpha virt. eigenvalues -- 0.25347 0.26244 0.26657 0.26803 0.27347 Alpha virt. eigenvalues -- 0.27880 0.28057 0.28272 0.28633 0.30086 Alpha virt. eigenvalues -- 0.30279 0.30763 0.31048 0.31509 0.31866 Alpha virt. eigenvalues -- 0.32043 0.32881 0.33191 0.34432 0.34623 Alpha virt. eigenvalues -- 0.35208 0.35525 0.35779 0.36229 0.36391 Alpha virt. eigenvalues -- 0.36928 0.37267 0.37598 0.38587 0.38753 Alpha virt. eigenvalues -- 0.38843 0.39070 0.39391 0.40497 0.40757 Alpha virt. eigenvalues -- 0.40848 0.41162 0.41859 0.42185 0.42346 Alpha virt. eigenvalues -- 0.42617 0.42967 0.44030 0.44222 0.44688 Alpha virt. eigenvalues -- 0.45024 0.45777 0.46193 0.46251 0.46627 Alpha virt. eigenvalues -- 0.47141 0.47629 0.48259 0.48549 0.48786 Alpha virt. eigenvalues -- 0.49164 0.49474 0.50567 0.50700 0.51655 Alpha virt. eigenvalues -- 0.52055 0.52914 0.53424 0.53453 0.53795 Alpha virt. eigenvalues -- 0.54359 0.54772 0.55529 0.56415 0.56688 Alpha virt. eigenvalues -- 0.57157 0.57574 0.58064 0.58626 0.59405 Alpha virt. eigenvalues -- 0.59708 0.60537 0.60771 0.60851 0.61562 Alpha virt. eigenvalues -- 0.62325 0.62865 0.63391 0.64022 0.64431 Alpha virt. eigenvalues -- 0.65462 0.66249 0.66649 0.67923 0.68013 Alpha virt. eigenvalues -- 0.68735 0.69229 0.69840 0.70189 0.71021 Alpha virt. eigenvalues -- 0.71530 0.71971 0.72934 0.73918 0.74334 Alpha virt. eigenvalues -- 0.75226 0.75502 0.76400 0.76661 0.77220 Alpha virt. eigenvalues -- 0.77947 0.78599 0.78917 0.79609 0.79737 Alpha virt. eigenvalues -- 0.80939 0.81644 0.81821 0.82284 0.83106 Alpha virt. eigenvalues -- 0.83528 0.83905 0.84458 0.84535 0.85869 Alpha virt. eigenvalues -- 0.86201 0.87035 0.87768 0.88054 0.88896 Alpha virt. eigenvalues -- 0.89182 0.89330 0.90081 0.90387 0.90757 Alpha virt. eigenvalues -- 0.91221 0.91678 0.91996 0.92659 0.93152 Alpha virt. eigenvalues -- 0.94323 0.94892 0.95220 0.96389 0.96709 Alpha virt. eigenvalues -- 0.97201 0.98004 0.98537 0.98633 0.99124 Alpha virt. eigenvalues -- 0.99701 1.00519 1.01231 1.01738 1.02206 Alpha virt. eigenvalues -- 1.02921 1.03495 1.03801 1.04649 1.05228 Alpha virt. eigenvalues -- 1.05321 1.06294 1.06457 1.08024 1.08299 Alpha virt. eigenvalues -- 1.09002 1.09489 1.10335 1.10434 1.11132 Alpha virt. eigenvalues -- 1.11523 1.12828 1.12868 1.13482 1.13690 Alpha virt. eigenvalues -- 1.13913 1.15288 1.15743 1.16259 1.16880 Alpha virt. eigenvalues -- 1.18056 1.18615 1.19952 1.20292 1.21074 Alpha virt. eigenvalues -- 1.21635 1.22289 1.23193 1.23649 1.24476 Alpha virt. eigenvalues -- 1.25210 1.25659 1.26629 1.27560 1.27909 Alpha virt. eigenvalues -- 1.28299 1.28698 1.29775 1.30671 1.30907 Alpha virt. eigenvalues -- 1.31967 1.33546 1.34256 1.34931 1.36117 Alpha virt. eigenvalues -- 1.36993 1.37148 1.37921 1.38720 1.39298 Alpha virt. eigenvalues -- 1.39577 1.40252 1.40606 1.41703 1.41852 Alpha virt. eigenvalues -- 1.42233 1.43362 1.43908 1.44590 1.45157 Alpha virt. eigenvalues -- 1.45933 1.46426 1.47772 1.47985 1.48902 Alpha virt. eigenvalues -- 1.49439 1.50089 1.51153 1.51465 1.52790 Alpha virt. eigenvalues -- 1.53258 1.53863 1.54335 1.55042 1.55201 Alpha virt. eigenvalues -- 1.55788 1.56311 1.56571 1.57739 1.58146 Alpha virt. eigenvalues -- 1.58885 1.59271 1.59793 1.60169 1.60823 Alpha virt. eigenvalues -- 1.62196 1.62396 1.63130 1.63885 1.64572 Alpha virt. eigenvalues -- 1.65213 1.65572 1.65864 1.66690 1.67174 Alpha virt. eigenvalues -- 1.67612 1.68970 1.69212 1.70535 1.70664 Alpha virt. eigenvalues -- 1.72334 1.73437 1.73835 1.74624 1.75419 Alpha virt. eigenvalues -- 1.75776 1.76501 1.76739 1.77924 1.78553 Alpha virt. eigenvalues -- 1.79233 1.79551 1.80466 1.81393 1.81689 Alpha virt. eigenvalues -- 1.82211 1.82697 1.83893 1.84333 1.84924 Alpha virt. eigenvalues -- 1.85879 1.86983 1.88232 1.88721 1.89007 Alpha virt. eigenvalues -- 1.90397 1.91269 1.91929 1.92958 1.93815 Alpha virt. eigenvalues -- 1.94814 1.95460 1.96567 1.97634 1.98204 Alpha virt. eigenvalues -- 1.98687 1.99799 2.00602 2.01932 2.02577 Alpha virt. eigenvalues -- 2.03754 2.05216 2.05860 2.06371 2.07422 Alpha virt. eigenvalues -- 2.08169 2.08768 2.09692 2.11323 2.11632 Alpha virt. eigenvalues -- 2.12549 2.13023 2.13575 2.14618 2.15237 Alpha virt. eigenvalues -- 2.15977 2.16753 2.18161 2.18734 2.19531 Alpha virt. eigenvalues -- 2.19794 2.21583 2.22071 2.23195 2.24512 Alpha virt. eigenvalues -- 2.25026 2.25189 2.27338 2.27775 2.28917 Alpha virt. eigenvalues -- 2.30010 2.30452 2.31393 2.31624 2.32523 Alpha virt. eigenvalues -- 2.33084 2.34015 2.35327 2.36015 2.37356 Alpha virt. eigenvalues -- 2.37786 2.38631 2.40602 2.41719 2.43259 Alpha virt. eigenvalues -- 2.43512 2.45810 2.47270 2.48355 2.49963 Alpha virt. eigenvalues -- 2.51156 2.53114 2.53893 2.55384 2.56150 Alpha virt. eigenvalues -- 2.57201 2.58730 2.60797 2.60917 2.63245 Alpha virt. eigenvalues -- 2.64822 2.66026 2.67307 2.68972 2.70184 Alpha virt. eigenvalues -- 2.71392 2.74529 2.74944 2.77046 2.78438 Alpha virt. eigenvalues -- 2.79553 2.80945 2.83671 2.84519 2.87984 Alpha virt. eigenvalues -- 2.89324 2.90853 2.91820 2.93645 2.95941 Alpha virt. eigenvalues -- 2.97997 2.98324 3.00936 3.01687 3.05749 Alpha virt. eigenvalues -- 3.07523 3.10400 3.11301 3.12872 3.14507 Alpha virt. eigenvalues -- 3.16002 3.18860 3.21473 3.23731 3.23920 Alpha virt. eigenvalues -- 3.25698 3.26108 3.28078 3.29888 3.30067 Alpha virt. eigenvalues -- 3.31161 3.32198 3.34823 3.34982 3.37272 Alpha virt. eigenvalues -- 3.38061 3.39274 3.40539 3.42427 3.43278 Alpha virt. eigenvalues -- 3.44279 3.44732 3.46357 3.47295 3.49786 Alpha virt. eigenvalues -- 3.50303 3.50753 3.51593 3.52617 3.53943 Alpha virt. eigenvalues -- 3.54580 3.55431 3.56138 3.57779 3.58199 Alpha virt. eigenvalues -- 3.59228 3.60437 3.61046 3.62566 3.63330 Alpha virt. eigenvalues -- 3.64042 3.65407 3.67616 3.68637 3.68916 Alpha virt. eigenvalues -- 3.70200 3.71097 3.72119 3.72920 3.74561 Alpha virt. eigenvalues -- 3.75060 3.76058 3.77336 3.77462 3.79105 Alpha virt. eigenvalues -- 3.79952 3.81127 3.82808 3.83853 3.84683 Alpha virt. eigenvalues -- 3.85845 3.86609 3.87924 3.89370 3.89899 Alpha virt. eigenvalues -- 3.91320 3.92466 3.93788 3.95219 3.96121 Alpha virt. eigenvalues -- 3.96878 3.98860 3.99882 4.00610 4.01214 Alpha virt. eigenvalues -- 4.02966 4.03710 4.04488 4.05092 4.06722 Alpha virt. eigenvalues -- 4.07721 4.08768 4.09097 4.09199 4.11119 Alpha virt. eigenvalues -- 4.11532 4.13709 4.15334 4.16212 4.16765 Alpha virt. eigenvalues -- 4.17731 4.18165 4.19837 4.21620 4.22697 Alpha virt. eigenvalues -- 4.23420 4.24773 4.26331 4.28866 4.30403 Alpha virt. eigenvalues -- 4.31415 4.32840 4.33642 4.36417 4.36804 Alpha virt. eigenvalues -- 4.38400 4.39839 4.40575 4.43249 4.44436 Alpha virt. eigenvalues -- 4.44775 4.47128 4.48941 4.49197 4.50250 Alpha virt. eigenvalues -- 4.53539 4.53925 4.54569 4.55479 4.57827 Alpha virt. eigenvalues -- 4.58612 4.60070 4.61065 4.62764 4.63817 Alpha virt. eigenvalues -- 4.64762 4.65429 4.66775 4.66976 4.68419 Alpha virt. eigenvalues -- 4.68457 4.70742 4.71436 4.72655 4.74902 Alpha virt. eigenvalues -- 4.75455 4.76776 4.79715 4.80777 4.82710 Alpha virt. eigenvalues -- 4.85704 4.86092 4.87805 4.88322 4.90717 Alpha virt. eigenvalues -- 4.91913 4.92784 4.94720 4.95402 4.96000 Alpha virt. eigenvalues -- 4.96888 4.99611 5.00309 5.02076 5.04368 Alpha virt. eigenvalues -- 5.05718 5.06718 5.08148 5.08352 5.09235 Alpha virt. eigenvalues -- 5.10530 5.12183 5.12813 5.15098 5.16482 Alpha virt. eigenvalues -- 5.17932 5.18995 5.20321 5.21370 5.21824 Alpha virt. eigenvalues -- 5.23625 5.25196 5.25903 5.26640 5.28319 Alpha virt. eigenvalues -- 5.29829 5.31865 5.33512 5.35385 5.38084 Alpha virt. eigenvalues -- 5.38363 5.40601 5.42212 5.42805 5.45755 Alpha virt. eigenvalues -- 5.46582 5.48998 5.50528 5.52479 5.55026 Alpha virt. eigenvalues -- 5.55641 5.56418 5.58764 5.64835 5.66774 Alpha virt. eigenvalues -- 5.68965 5.71066 5.75520 5.76703 5.79628 Alpha virt. eigenvalues -- 5.81408 5.83386 5.86104 5.88962 5.92078 Alpha virt. eigenvalues -- 5.93385 5.94812 5.96516 5.96972 5.99652 Alpha virt. eigenvalues -- 6.02616 6.03847 6.04337 6.06811 6.10865 Alpha virt. eigenvalues -- 6.13067 6.18734 6.25744 6.27480 6.29200 Alpha virt. eigenvalues -- 6.32371 6.34195 6.39826 6.43340 6.46910 Alpha virt. eigenvalues -- 6.49682 6.50573 6.51693 6.55173 6.58015 Alpha virt. eigenvalues -- 6.59330 6.60003 6.63427 6.65296 6.66092 Alpha virt. eigenvalues -- 6.66490 6.68006 6.70316 6.72792 6.74356 Alpha virt. eigenvalues -- 6.76652 6.80172 6.81986 6.83129 6.85391 Alpha virt. eigenvalues -- 6.89213 6.89265 6.94427 6.97289 6.99772 Alpha virt. eigenvalues -- 7.01330 7.03597 7.08906 7.09715 7.13233 Alpha virt. eigenvalues -- 7.18329 7.21799 7.23071 7.25796 7.29369 Alpha virt. eigenvalues -- 7.34700 7.38946 7.42450 7.45116 7.52229 Alpha virt. eigenvalues -- 7.66508 7.73027 7.82897 7.85597 7.97990 Alpha virt. eigenvalues -- 8.16083 8.32633 8.38592 13.55879 15.29741 Alpha virt. eigenvalues -- 15.45472 15.76806 17.32208 17.60417 17.75943 Alpha virt. eigenvalues -- 17.99138 18.34304 19.54376 Beta occ. eigenvalues -- -19.36939 -19.31755 -19.31673 -19.30848 -10.37773 Beta occ. eigenvalues -- -10.35897 -10.30467 -10.29913 -10.29333 -10.28303 Beta occ. eigenvalues -- -1.27070 -1.22285 -1.02576 -0.96553 -0.88914 Beta occ. eigenvalues -- -0.86449 -0.81216 -0.78303 -0.71111 -0.66588 Beta occ. eigenvalues -- -0.63432 -0.60985 -0.59291 -0.55462 -0.55052 Beta occ. eigenvalues -- -0.54337 -0.53521 -0.51542 -0.50017 -0.49194 Beta occ. eigenvalues -- -0.48433 -0.47403 -0.46902 -0.44682 -0.44085 Beta occ. eigenvalues -- -0.43842 -0.42823 -0.38479 -0.36724 -0.35519 Beta virt. eigenvalues -- -0.04233 0.02633 0.03492 0.03622 0.04236 Beta virt. eigenvalues -- 0.05244 0.05382 0.05531 0.05845 0.06082 Beta virt. eigenvalues -- 0.07565 0.07722 0.08258 0.08518 0.09312 Beta virt. eigenvalues -- 0.10356 0.11059 0.11134 0.11292 0.11632 Beta virt. eigenvalues -- 0.11955 0.12414 0.12504 0.13344 0.13891 Beta virt. eigenvalues -- 0.14111 0.14379 0.14543 0.15288 0.15776 Beta virt. eigenvalues -- 0.16145 0.16429 0.17129 0.17488 0.17699 Beta virt. eigenvalues -- 0.18122 0.19168 0.19506 0.20078 0.20287 Beta virt. eigenvalues -- 0.20576 0.21208 0.21474 0.21938 0.22459 Beta virt. eigenvalues -- 0.22766 0.23621 0.23922 0.24216 0.24868 Beta virt. eigenvalues -- 0.25053 0.25488 0.26303 0.26766 0.26872 Beta virt. eigenvalues -- 0.27467 0.27957 0.28111 0.28327 0.28744 Beta virt. eigenvalues -- 0.30138 0.30315 0.30840 0.31105 0.31538 Beta virt. eigenvalues -- 0.31961 0.32119 0.32903 0.33245 0.34460 Beta virt. eigenvalues -- 0.34643 0.35245 0.35554 0.35824 0.36247 Beta virt. eigenvalues -- 0.36422 0.36961 0.37279 0.37637 0.38607 Beta virt. eigenvalues -- 0.38761 0.38864 0.39091 0.39398 0.40533 Beta virt. eigenvalues -- 0.40804 0.40857 0.41177 0.41887 0.42200 Beta virt. eigenvalues -- 0.42365 0.42648 0.42985 0.44085 0.44241 Beta virt. eigenvalues -- 0.44689 0.45145 0.45787 0.46199 0.46299 Beta virt. eigenvalues -- 0.46680 0.47174 0.47669 0.48281 0.48559 Beta virt. eigenvalues -- 0.48833 0.49175 0.49488 0.50572 0.50706 Beta virt. eigenvalues -- 0.51692 0.52071 0.52935 0.53420 0.53481 Beta virt. eigenvalues -- 0.53820 0.54373 0.54794 0.55536 0.56423 Beta virt. eigenvalues -- 0.56723 0.57170 0.57598 0.58088 0.58658 Beta virt. eigenvalues -- 0.59447 0.59774 0.60577 0.60817 0.60859 Beta virt. eigenvalues -- 0.61601 0.62380 0.62926 0.63431 0.64063 Beta virt. eigenvalues -- 0.64474 0.65480 0.66300 0.66779 0.68016 Beta virt. eigenvalues -- 0.68145 0.68818 0.69254 0.69953 0.70261 Beta virt. eigenvalues -- 0.71051 0.71561 0.72030 0.72992 0.73997 Beta virt. eigenvalues -- 0.74379 0.75302 0.75601 0.76525 0.76762 Beta virt. eigenvalues -- 0.77225 0.78043 0.78631 0.79067 0.79638 Beta virt. eigenvalues -- 0.79905 0.80969 0.81845 0.81924 0.82459 Beta virt. eigenvalues -- 0.83284 0.83548 0.83936 0.84547 0.84570 Beta virt. eigenvalues -- 0.85896 0.86250 0.87107 0.87887 0.88122 Beta virt. eigenvalues -- 0.88945 0.89224 0.89369 0.90108 0.90416 Beta virt. eigenvalues -- 0.90837 0.91229 0.91757 0.92096 0.92707 Beta virt. eigenvalues -- 0.93197 0.94383 0.94962 0.95277 0.96405 Beta virt. eigenvalues -- 0.96776 0.97267 0.98077 0.98577 0.98788 Beta virt. eigenvalues -- 0.99144 0.99753 1.00587 1.01279 1.01899 Beta virt. eigenvalues -- 1.02266 1.03014 1.03519 1.03893 1.04678 Beta virt. eigenvalues -- 1.05269 1.05345 1.06314 1.06524 1.08096 Beta virt. eigenvalues -- 1.08360 1.09250 1.09535 1.10387 1.10538 Beta virt. eigenvalues -- 1.11141 1.11559 1.12863 1.12913 1.13511 Beta virt. eigenvalues -- 1.13830 1.13936 1.15315 1.15779 1.16297 Beta virt. eigenvalues -- 1.16953 1.18106 1.18652 1.20012 1.20320 Beta virt. eigenvalues -- 1.21089 1.21673 1.22314 1.23220 1.23654 Beta virt. eigenvalues -- 1.24520 1.25258 1.25718 1.26670 1.27581 Beta virt. eigenvalues -- 1.27952 1.28337 1.28713 1.29817 1.30693 Beta virt. eigenvalues -- 1.30969 1.32034 1.33563 1.34308 1.34968 Beta virt. eigenvalues -- 1.36157 1.37047 1.37170 1.37988 1.38806 Beta virt. eigenvalues -- 1.39469 1.39601 1.40292 1.40640 1.41742 Beta virt. eigenvalues -- 1.41903 1.42277 1.43410 1.44151 1.44686 Beta virt. eigenvalues -- 1.45200 1.46046 1.46551 1.47857 1.48133 Beta virt. eigenvalues -- 1.48954 1.49568 1.50106 1.51197 1.51513 Beta virt. eigenvalues -- 1.52911 1.53400 1.53966 1.54409 1.55192 Beta virt. eigenvalues -- 1.55397 1.55818 1.56346 1.56612 1.57811 Beta virt. eigenvalues -- 1.58177 1.58963 1.59362 1.59867 1.60244 Beta virt. eigenvalues -- 1.60865 1.62221 1.62430 1.63170 1.63912 Beta virt. eigenvalues -- 1.64681 1.65337 1.65613 1.65917 1.66700 Beta virt. eigenvalues -- 1.67199 1.67698 1.69009 1.69294 1.70742 Beta virt. eigenvalues -- 1.70981 1.72377 1.73522 1.73900 1.74705 Beta virt. eigenvalues -- 1.75487 1.75810 1.76588 1.76799 1.77992 Beta virt. eigenvalues -- 1.78657 1.79283 1.79675 1.80492 1.81487 Beta virt. eigenvalues -- 1.81754 1.82312 1.82721 1.83952 1.84412 Beta virt. eigenvalues -- 1.85015 1.85928 1.87048 1.88305 1.88908 Beta virt. eigenvalues -- 1.89057 1.90548 1.91380 1.92029 1.93021 Beta virt. eigenvalues -- 1.93944 1.94901 1.95613 1.96685 1.97844 Beta virt. eigenvalues -- 1.98352 1.98836 1.99971 2.00669 2.02061 Beta virt. eigenvalues -- 2.02679 2.03816 2.05290 2.05972 2.06454 Beta virt. eigenvalues -- 2.07519 2.08236 2.08916 2.10038 2.11500 Beta virt. eigenvalues -- 2.11946 2.12627 2.13127 2.13740 2.15081 Beta virt. eigenvalues -- 2.15503 2.16240 2.16903 2.18533 2.19183 Beta virt. eigenvalues -- 2.19953 2.20141 2.21765 2.22552 2.23611 Beta virt. eigenvalues -- 2.24640 2.25175 2.25897 2.27716 2.27936 Beta virt. eigenvalues -- 2.29202 2.30264 2.30754 2.31664 2.32082 Beta virt. eigenvalues -- 2.32717 2.33187 2.34218 2.35735 2.36196 Beta virt. eigenvalues -- 2.37639 2.37942 2.38830 2.40741 2.42129 Beta virt. eigenvalues -- 2.43450 2.43600 2.45896 2.47406 2.48500 Beta virt. eigenvalues -- 2.50251 2.51385 2.53343 2.54002 2.55521 Beta virt. eigenvalues -- 2.56489 2.57478 2.58881 2.60926 2.61042 Beta virt. eigenvalues -- 2.63679 2.65223 2.66218 2.67471 2.69261 Beta virt. eigenvalues -- 2.70501 2.71576 2.74717 2.75136 2.77130 Beta virt. eigenvalues -- 2.78844 2.79717 2.81132 2.83978 2.84622 Beta virt. eigenvalues -- 2.88162 2.89545 2.91044 2.92145 2.93815 Beta virt. eigenvalues -- 2.96038 2.98285 2.98433 3.01320 3.01817 Beta virt. eigenvalues -- 3.05868 3.07744 3.10699 3.11457 3.13014 Beta virt. eigenvalues -- 3.14601 3.16156 3.18984 3.21529 3.23989 Beta virt. eigenvalues -- 3.24168 3.25830 3.26231 3.28263 3.30180 Beta virt. eigenvalues -- 3.30405 3.31353 3.32445 3.34929 3.35303 Beta virt. eigenvalues -- 3.37628 3.38184 3.39343 3.40651 3.42546 Beta virt. eigenvalues -- 3.43481 3.44318 3.44814 3.46499 3.47374 Beta virt. eigenvalues -- 3.49843 3.50385 3.50854 3.51632 3.52686 Beta virt. eigenvalues -- 3.53981 3.54628 3.55477 3.56205 3.57825 Beta virt. eigenvalues -- 3.58283 3.59294 3.60517 3.61148 3.62605 Beta virt. eigenvalues -- 3.63398 3.64067 3.65477 3.67649 3.68716 Beta virt. eigenvalues -- 3.68954 3.70257 3.71125 3.72168 3.72965 Beta virt. eigenvalues -- 3.74621 3.75103 3.76142 3.77399 3.77546 Beta virt. eigenvalues -- 3.79174 3.79973 3.81172 3.82826 3.83901 Beta virt. eigenvalues -- 3.84742 3.85887 3.86658 3.87962 3.89391 Beta virt. eigenvalues -- 3.89935 3.91409 3.92506 3.93839 3.95331 Beta virt. eigenvalues -- 3.96228 3.96963 3.98893 3.99955 4.00660 Beta virt. eigenvalues -- 4.01344 4.03013 4.03797 4.04514 4.05126 Beta virt. eigenvalues -- 4.06771 4.07795 4.08847 4.09142 4.09234 Beta virt. eigenvalues -- 4.11211 4.11616 4.13772 4.15476 4.16268 Beta virt. eigenvalues -- 4.16819 4.17773 4.18401 4.19878 4.21750 Beta virt. eigenvalues -- 4.22789 4.23449 4.24810 4.26350 4.28889 Beta virt. eigenvalues -- 4.30657 4.31485 4.32873 4.33788 4.36492 Beta virt. eigenvalues -- 4.36968 4.38485 4.39924 4.40709 4.43423 Beta virt. eigenvalues -- 4.44546 4.45136 4.47351 4.48977 4.49645 Beta virt. eigenvalues -- 4.50322 4.53807 4.54052 4.54732 4.55644 Beta virt. eigenvalues -- 4.58154 4.58690 4.60248 4.61161 4.62820 Beta virt. eigenvalues -- 4.64062 4.64839 4.65611 4.67007 4.67666 Beta virt. eigenvalues -- 4.68538 4.69876 4.71057 4.71508 4.72749 Beta virt. eigenvalues -- 4.75038 4.75828 4.77048 4.80172 4.81087 Beta virt. eigenvalues -- 4.82764 4.85761 4.86171 4.88095 4.88571 Beta virt. eigenvalues -- 4.90908 4.92142 4.93023 4.94863 4.95567 Beta virt. eigenvalues -- 4.96479 4.96934 4.99839 5.00457 5.02161 Beta virt. eigenvalues -- 5.04406 5.05789 5.06783 5.08197 5.08413 Beta virt. eigenvalues -- 5.09344 5.10554 5.12213 5.12847 5.15198 Beta virt. eigenvalues -- 5.16528 5.17994 5.19058 5.20418 5.21416 Beta virt. eigenvalues -- 5.21877 5.23691 5.25261 5.25955 5.26685 Beta virt. eigenvalues -- 5.28377 5.29898 5.31925 5.33534 5.35415 Beta virt. eigenvalues -- 5.38134 5.38431 5.40624 5.42268 5.42838 Beta virt. eigenvalues -- 5.45767 5.46675 5.49046 5.50555 5.52528 Beta virt. eigenvalues -- 5.55077 5.55677 5.56477 5.58827 5.64869 Beta virt. eigenvalues -- 5.66835 5.69018 5.71348 5.75745 5.76737 Beta virt. eigenvalues -- 5.79866 5.82113 5.83484 5.86256 5.89004 Beta virt. eigenvalues -- 5.92128 5.93452 5.95207 5.96809 5.97125 Beta virt. eigenvalues -- 6.00444 6.02756 6.04037 6.04926 6.07006 Beta virt. eigenvalues -- 6.11627 6.14497 6.18869 6.28190 6.29093 Beta virt. eigenvalues -- 6.31498 6.34169 6.35768 6.40905 6.43468 Beta virt. eigenvalues -- 6.47806 6.50737 6.51726 6.52922 6.55411 Beta virt. eigenvalues -- 6.58085 6.59605 6.61547 6.64316 6.66281 Beta virt. eigenvalues -- 6.67242 6.67724 6.68175 6.70491 6.73434 Beta virt. eigenvalues -- 6.74864 6.77301 6.81899 6.84414 6.86251 Beta virt. eigenvalues -- 6.88163 6.89597 6.90595 6.95039 6.97795 Beta virt. eigenvalues -- 7.01572 7.03096 7.04884 7.09313 7.10447 Beta virt. eigenvalues -- 7.14380 7.20828 7.23074 7.23967 7.26779 Beta virt. eigenvalues -- 7.29633 7.37156 7.40539 7.43096 7.45742 Beta virt. eigenvalues -- 7.54497 7.66645 7.73218 7.83329 7.86113 Beta virt. eigenvalues -- 7.99155 8.16112 8.32664 8.39551 13.58729 Beta virt. eigenvalues -- 15.30065 15.46410 15.76906 17.32211 17.60437 Beta virt. eigenvalues -- 17.75973 17.99139 18.34310 19.54404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.384441 0.460198 -0.014300 -0.000685 -0.094802 -0.072439 2 C 0.460198 7.152367 0.321499 0.555399 -0.789949 -0.307281 3 H -0.014300 0.321499 0.428734 -0.022512 0.055185 0.022465 4 H -0.000685 0.555399 -0.022512 0.459650 -0.150349 -0.009058 5 C -0.094802 -0.789949 0.055185 -0.150349 7.511308 -0.353261 6 C -0.072439 -0.307281 0.022465 -0.009058 -0.353261 6.489654 7 H -0.001877 0.041641 0.007456 0.003569 -0.194262 0.299723 8 C 0.003009 -0.002683 -0.013249 0.010426 0.001705 -0.243040 9 H -0.001384 0.008626 -0.000431 0.003191 0.014473 -0.044158 10 H -0.000792 -0.030662 -0.022136 0.000941 -0.004245 -0.116330 11 C 0.001134 0.006464 0.001875 0.000601 -0.059381 0.030673 12 H 0.000153 0.001055 0.000212 0.000002 0.006355 -0.022924 13 H 0.000533 0.005389 0.000435 0.000151 -0.010794 -0.007647 14 H -0.000020 -0.000379 -0.000626 0.000021 -0.001380 -0.007148 15 C 0.003117 -0.199709 -0.034778 -0.088301 -0.682285 -0.219451 16 H -0.000037 -0.027033 -0.006880 -0.002748 0.032806 -0.016094 17 H 0.003543 0.032875 0.000148 -0.001306 -0.099158 -0.065218 18 H -0.003772 -0.074828 -0.002443 -0.013351 -0.107695 0.018351 19 O 0.032665 0.155583 -0.006365 0.007460 -0.460797 -0.043784 20 O 0.007251 0.060267 0.000895 0.000671 -0.245994 -0.024697 21 O 0.006615 0.037976 0.002806 0.007220 0.009149 -0.214688 22 O -0.000677 -0.003866 0.000509 -0.000661 0.003043 -0.087005 23 H -0.001074 -0.004015 0.000095 -0.001163 0.017015 -0.021939 7 8 9 10 11 12 1 H -0.001877 0.003009 -0.001384 -0.000792 0.001134 0.000153 2 C 0.041641 -0.002683 0.008626 -0.030662 0.006464 0.001055 3 H 0.007456 -0.013249 -0.000431 -0.022136 0.001875 0.000212 4 H 0.003569 0.010426 0.003191 0.000941 0.000601 0.000002 5 C -0.194262 0.001705 0.014473 -0.004245 -0.059381 0.006355 6 C 0.299723 -0.243040 -0.044158 -0.116330 0.030673 -0.022924 7 H 0.764627 -0.073086 0.034148 -0.012346 -0.018192 -0.008607 8 C -0.073086 6.113280 0.378834 0.519850 -0.120120 0.009702 9 H 0.034148 0.378834 0.415621 -0.029006 -0.053002 -0.002003 10 H -0.012346 0.519850 -0.029006 0.530056 -0.053538 -0.005223 11 C -0.018192 -0.120120 -0.053002 -0.053538 6.128758 0.382730 12 H -0.008607 0.009702 -0.002003 -0.005223 0.382730 0.350864 13 H -0.009771 -0.011983 -0.011463 -0.010169 0.411935 0.012732 14 H -0.004085 -0.036772 -0.011168 0.000177 0.426136 -0.010644 15 C -0.131385 -0.004730 -0.018856 0.016058 -0.007582 0.001943 16 H 0.003118 -0.006317 -0.006238 0.004874 -0.001186 -0.000096 17 H -0.031438 -0.001359 -0.005464 -0.000712 -0.000674 0.000645 18 H -0.006187 0.001983 -0.000826 0.001404 -0.000503 0.000063 19 O 0.019378 0.011065 -0.000278 0.003344 0.001112 0.000069 20 O -0.002989 -0.003267 -0.000472 -0.001122 0.000193 0.000004 21 O -0.154275 0.095158 -0.012189 0.024189 0.007454 -0.007830 22 O 0.008280 -0.017592 0.002671 -0.008648 0.009490 0.004070 23 H 0.005026 -0.000795 0.000349 -0.001162 -0.000541 0.000060 13 14 15 16 17 18 1 H 0.000533 -0.000020 0.003117 -0.000037 0.003543 -0.003772 2 C 0.005389 -0.000379 -0.199709 -0.027033 0.032875 -0.074828 3 H 0.000435 -0.000626 -0.034778 -0.006880 0.000148 -0.002443 4 H 0.000151 0.000021 -0.088301 -0.002748 -0.001306 -0.013351 5 C -0.010794 -0.001380 -0.682285 0.032806 -0.099158 -0.107695 6 C -0.007647 -0.007148 -0.219451 -0.016094 -0.065218 0.018351 7 H -0.009771 -0.004085 -0.131385 0.003118 -0.031438 -0.006187 8 C -0.011983 -0.036772 -0.004730 -0.006317 -0.001359 0.001983 9 H -0.011463 -0.011168 -0.018856 -0.006238 -0.005464 -0.000826 10 H -0.010169 0.000177 0.016058 0.004874 -0.000712 0.001404 11 C 0.411935 0.426136 -0.007582 -0.001186 -0.000674 -0.000503 12 H 0.012732 -0.010644 0.001943 -0.000096 0.000645 0.000063 13 H 0.366998 0.002867 0.001268 -0.000466 0.001455 -0.000270 14 H 0.002867 0.370319 0.000593 0.000307 -0.000225 0.000020 15 C 0.001268 0.000593 7.221590 0.353053 0.489675 0.528136 16 H -0.000466 0.000307 0.353053 0.384776 -0.019199 -0.004904 17 H 0.001455 -0.000225 0.489675 -0.019199 0.442328 -0.009398 18 H -0.000270 0.000020 0.528136 -0.004904 -0.009398 0.402895 19 O 0.001046 0.000035 0.136317 -0.000263 0.024751 0.003096 20 O 0.000001 0.000019 0.062362 -0.000550 0.004889 0.002836 21 O 0.001463 0.007512 0.022450 0.004898 0.005149 -0.003005 22 O -0.002595 -0.000443 -0.001345 -0.000319 -0.001446 0.000318 23 H -0.000359 -0.000031 0.000170 0.000105 -0.001727 0.000215 19 20 21 22 23 1 H 0.032665 0.007251 0.006615 -0.000677 -0.001074 2 C 0.155583 0.060267 0.037976 -0.003866 -0.004015 3 H -0.006365 0.000895 0.002806 0.000509 0.000095 4 H 0.007460 0.000671 0.007220 -0.000661 -0.001163 5 C -0.460797 -0.245994 0.009149 0.003043 0.017015 6 C -0.043784 -0.024697 -0.214688 -0.087005 -0.021939 7 H 0.019378 -0.002989 -0.154275 0.008280 0.005026 8 C 0.011065 -0.003267 0.095158 -0.017592 -0.000795 9 H -0.000278 -0.000472 -0.012189 0.002671 0.000349 10 H 0.003344 -0.001122 0.024189 -0.008648 -0.001162 11 C 0.001112 0.000193 0.007454 0.009490 -0.000541 12 H 0.000069 0.000004 -0.007830 0.004070 0.000060 13 H 0.001046 0.000001 0.001463 -0.002595 -0.000359 14 H 0.000035 0.000019 0.007512 -0.000443 -0.000031 15 C 0.136317 0.062362 0.022450 -0.001345 0.000170 16 H -0.000263 -0.000550 0.004898 -0.000319 0.000105 17 H 0.024751 0.004889 0.005149 -0.001446 -0.001727 18 H 0.003096 0.002836 -0.003005 0.000318 0.000215 19 O 8.648685 -0.253918 0.013076 -0.028681 0.021799 20 O -0.253918 8.834996 -0.000893 0.004154 -0.000212 21 O 0.013076 -0.000893 8.844554 -0.137397 0.026663 22 O -0.028681 0.004154 -0.137397 8.494983 0.190481 23 H 0.021799 -0.000212 0.026663 0.190481 0.521491 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.009590 -0.012754 -0.002381 -0.004416 0.000195 0.001223 2 C -0.012754 -0.073432 0.013506 -0.010563 0.075833 0.004772 3 H -0.002381 0.013506 -0.004112 0.006268 -0.006813 0.001796 4 H -0.004416 -0.010563 0.006268 -0.006461 0.008359 -0.000301 5 C 0.000195 0.075833 -0.006813 0.008359 -0.058750 -0.058016 6 C 0.001223 0.004772 0.001796 -0.000301 -0.058016 0.065221 7 H -0.001495 -0.003664 0.000771 -0.000080 -0.023495 0.003945 8 C 0.002263 0.001427 -0.000749 -0.000422 -0.011307 -0.006192 9 H -0.001287 -0.004529 0.001612 -0.000247 -0.005566 0.003205 10 H 0.002513 0.004068 -0.001227 -0.000267 -0.005041 -0.004708 11 C -0.000449 -0.001875 0.000101 -0.000061 0.003101 0.001152 12 H 0.000090 0.000401 -0.000040 0.000034 -0.000071 0.000641 13 H -0.000095 -0.000588 0.000019 -0.000028 0.000143 0.000094 14 H 0.000002 -0.000003 -0.000013 -0.000001 -0.000207 -0.000164 15 C 0.005237 0.039853 -0.008330 0.006972 0.049185 -0.025959 16 H 0.000307 -0.003495 -0.000111 -0.000789 -0.003582 -0.001592 17 H -0.000244 0.001090 -0.000111 0.000645 0.000537 0.009020 18 H 0.000620 0.005532 -0.000893 0.000513 -0.001068 -0.006605 19 O 0.008944 -0.032205 -0.000310 -0.007505 0.025626 0.043704 20 O -0.007100 -0.006945 0.001702 0.004661 0.000886 -0.010299 21 O -0.000236 0.000241 -0.000180 0.000142 0.001312 -0.002031 22 O 0.000331 -0.000393 -0.000069 -0.000042 0.000324 -0.000325 23 H 0.000184 0.000983 -0.000017 0.000042 -0.001037 -0.000494 7 8 9 10 11 12 1 H -0.001495 0.002263 -0.001287 0.002513 -0.000449 0.000090 2 C -0.003664 0.001427 -0.004529 0.004068 -0.001875 0.000401 3 H 0.000771 -0.000749 0.001612 -0.001227 0.000101 -0.000040 4 H -0.000080 -0.000422 -0.000247 -0.000267 -0.000061 0.000034 5 C -0.023495 -0.011307 -0.005566 -0.005041 0.003101 -0.000071 6 C 0.003945 -0.006192 0.003205 -0.004708 0.001152 0.000641 7 H 0.020418 -0.002417 0.009771 -0.005741 -0.003369 -0.000898 8 C -0.002417 0.009461 -0.010209 0.005497 0.002492 -0.000327 9 H 0.009771 -0.010209 0.027449 -0.015849 -0.003685 -0.000640 10 H -0.005741 0.005497 -0.015849 0.013601 0.002502 0.000386 11 C -0.003369 0.002492 -0.003685 0.002502 -0.000519 0.000581 12 H -0.000898 -0.000327 -0.000640 0.000386 0.000581 0.000105 13 H -0.000025 0.000776 -0.000027 0.000344 -0.000491 0.000091 14 H -0.000355 0.001111 -0.001198 0.001091 -0.000157 0.000015 15 C 0.001979 0.003626 0.001298 0.000847 0.000631 -0.000345 16 H -0.000862 -0.000060 -0.000289 0.000458 -0.000041 0.000026 17 H 0.002189 -0.000197 0.001383 -0.000319 0.000021 -0.000055 18 H -0.000112 0.000430 -0.000149 -0.000007 0.000076 -0.000024 19 O 0.001493 0.001837 -0.000071 0.000887 -0.000237 0.000121 20 O -0.000246 0.000013 -0.000083 -0.000074 -0.000085 0.000003 21 O 0.000721 0.001026 -0.000947 0.001534 0.000240 -0.000028 22 O -0.001030 0.000715 -0.000233 0.000273 -0.000185 0.000128 23 H 0.000656 -0.000042 0.000067 -0.000052 0.000044 -0.000041 13 14 15 16 17 18 1 H -0.000095 0.000002 0.005237 0.000307 -0.000244 0.000620 2 C -0.000588 -0.000003 0.039853 -0.003495 0.001090 0.005532 3 H 0.000019 -0.000013 -0.008330 -0.000111 -0.000111 -0.000893 4 H -0.000028 -0.000001 0.006972 -0.000789 0.000645 0.000513 5 C 0.000143 -0.000207 0.049185 -0.003582 0.000537 -0.001068 6 C 0.000094 -0.000164 -0.025959 -0.001592 0.009020 -0.006605 7 H -0.000025 -0.000355 0.001979 -0.000862 0.002189 -0.000112 8 C 0.000776 0.001111 0.003626 -0.000060 -0.000197 0.000430 9 H -0.000027 -0.001198 0.001298 -0.000289 0.001383 -0.000149 10 H 0.000344 0.001091 0.000847 0.000458 -0.000319 -0.000007 11 C -0.000491 -0.000157 0.000631 -0.000041 0.000021 0.000076 12 H 0.000091 0.000015 -0.000345 0.000026 -0.000055 -0.000024 13 H -0.000202 -0.000062 0.000143 -0.000017 0.000048 0.000023 14 H -0.000062 -0.000061 -0.000025 -0.000003 -0.000023 0.000000 15 C 0.000143 -0.000025 -0.043074 0.009364 -0.013127 -0.000280 16 H -0.000017 -0.000003 0.009364 -0.001336 -0.001693 0.002758 17 H 0.000048 -0.000023 -0.013127 -0.001693 0.004403 -0.001934 18 H 0.000023 0.000000 -0.000280 0.002758 -0.001934 -0.001733 19 O -0.000006 0.000013 -0.037475 -0.000147 0.004212 -0.005584 20 O -0.000022 -0.000004 0.008092 0.001612 -0.005516 0.005670 21 O 0.000001 0.000010 -0.001826 -0.000047 -0.000261 -0.000010 22 O -0.000080 0.000015 0.000296 0.000086 -0.000083 -0.000013 23 H 0.000015 -0.000002 -0.000485 -0.000024 -0.000022 -0.000012 19 20 21 22 23 1 H 0.008944 -0.007100 -0.000236 0.000331 0.000184 2 C -0.032205 -0.006945 0.000241 -0.000393 0.000983 3 H -0.000310 0.001702 -0.000180 -0.000069 -0.000017 4 H -0.007505 0.004661 0.000142 -0.000042 0.000042 5 C 0.025626 0.000886 0.001312 0.000324 -0.001037 6 C 0.043704 -0.010299 -0.002031 -0.000325 -0.000494 7 H 0.001493 -0.000246 0.000721 -0.001030 0.000656 8 C 0.001837 0.000013 0.001026 0.000715 -0.000042 9 H -0.000071 -0.000083 -0.000947 -0.000233 0.000067 10 H 0.000887 -0.000074 0.001534 0.000273 -0.000052 11 C -0.000237 -0.000085 0.000240 -0.000185 0.000044 12 H 0.000121 0.000003 -0.000028 0.000128 -0.000041 13 H -0.000006 -0.000022 0.000001 -0.000080 0.000015 14 H 0.000013 -0.000004 0.000010 0.000015 -0.000002 15 C -0.037475 0.008092 -0.001826 0.000296 -0.000485 16 H -0.000147 0.001612 -0.000047 0.000086 -0.000024 17 H 0.004212 -0.005516 -0.000261 -0.000083 -0.000022 18 H -0.005584 0.005670 -0.000010 -0.000013 -0.000012 19 O 0.434784 -0.156621 -0.001176 0.000722 0.000448 20 O -0.156621 0.885276 0.000481 0.000101 0.000028 21 O -0.001176 0.000481 0.001820 -0.000451 0.000128 22 O 0.000722 0.000101 -0.000451 0.001072 -0.000524 23 H 0.000448 0.000028 0.000128 -0.000524 0.000624 Mulliken charges and spin densities: 1 2 1 H 0.289199 0.001042 2 C -1.398935 -0.002741 3 H 0.281406 0.000417 4 H 0.240831 -0.003546 5 C 1.603315 -0.009453 6 C 1.015298 0.018087 7 H 0.461534 -0.001847 8 C -0.610019 -0.001249 9 H 0.339023 -0.000224 10 H 0.195198 0.000715 11 C -1.093837 -0.000214 12 H 0.286667 0.000153 13 H 0.259245 0.000054 14 H 0.264917 -0.000019 15 C -1.448310 -0.003403 16 H 0.308392 0.000522 17 H 0.231867 -0.000038 18 H 0.267864 -0.002803 19 O -0.285395 0.281456 20 O -0.444427 0.721529 21 O -0.586056 0.000461 22 O -0.427324 0.000633 23 H 0.249548 0.000469 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.587499 -0.004828 5 C 1.603315 -0.009453 6 C 1.476832 0.016240 8 C -0.075798 -0.000759 11 C -0.283009 -0.000026 15 C -0.640188 -0.005722 19 O -0.285395 0.281456 20 O -0.444427 0.721529 21 O -0.586056 0.000461 22 O -0.177776 0.001102 Electronic spatial extent (au): = 1633.9145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7008 Y= -3.2238 Z= -0.1304 Tot= 3.3017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0227 YY= -62.0725 ZZ= -60.2021 XY= -2.3646 XZ= -1.3971 YZ= -0.0884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9236 YY= 1.0266 ZZ= 2.8970 XY= -2.3646 XZ= -1.3971 YZ= -0.0884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.0448 YYY= 11.0086 ZZZ= -1.6412 XYY= -13.9581 XXY= -4.5916 XXZ= 2.8820 XZZ= -5.3308 YZZ= 3.3425 YYZ= 0.0273 XYZ= -1.9208 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1263.1776 YYYY= -589.0294 ZZZZ= -264.6619 XXXY= 15.2067 XXXZ= 2.3203 YYYX= -29.4975 YYYZ= -1.9585 ZZZX= 4.5303 ZZZY= -0.1679 XXYY= -304.3648 XXZZ= -245.5418 YYZZ= -146.8621 XXYZ= 0.8145 YYXZ= 4.0245 ZZXY= -1.0003 N-N= 6.083089537304D+02 E-N=-2.474025394005D+03 KE= 5.337068472091D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00021 -0.93670 -0.33424 -0.31245 2 C(13) 0.00210 2.35991 0.84207 0.78718 3 H(1) -0.00037 -1.67515 -0.59774 -0.55877 4 H(1) -0.00016 -0.72075 -0.25718 -0.24042 5 C(13) -0.00822 -9.23929 -3.29681 -3.08190 6 C(13) -0.00057 -0.63745 -0.22746 -0.21263 7 H(1) -0.00006 -0.25791 -0.09203 -0.08603 8 C(13) -0.00057 -0.63596 -0.22692 -0.21213 9 H(1) 0.00002 0.07533 0.02688 0.02513 10 H(1) 0.00007 0.30410 0.10851 0.10144 11 C(13) -0.00009 -0.09576 -0.03417 -0.03194 12 H(1) 0.00000 0.01839 0.00656 0.00614 13 H(1) 0.00000 0.02152 0.00768 0.00718 14 H(1) -0.00003 -0.12656 -0.04516 -0.04222 15 C(13) 0.00191 2.15097 0.76752 0.71749 16 H(1) -0.00038 -1.67753 -0.59858 -0.55956 17 H(1) -0.00019 -0.85775 -0.30606 -0.28611 18 H(1) -0.00021 -0.93120 -0.33228 -0.31062 19 O(17) 0.03926 -23.79735 -8.49149 -7.93794 20 O(17) 0.03850 -23.33745 -8.32738 -7.78454 21 O(17) 0.00009 -0.05189 -0.01852 -0.01731 22 O(17) -0.00019 0.11591 0.04136 0.03866 23 H(1) 0.00003 0.13413 0.04786 0.04474 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001216 -0.004155 0.005371 2 Atom -0.004372 -0.004524 0.008896 3 Atom -0.000426 0.001095 -0.000669 4 Atom -0.005113 0.001844 0.003269 5 Atom 0.003625 0.001255 -0.004880 6 Atom 0.007965 -0.004142 -0.003823 7 Atom 0.007556 -0.004340 -0.003216 8 Atom 0.002048 -0.001085 -0.000962 9 Atom 0.001590 -0.000233 -0.001356 10 Atom 0.001826 -0.000827 -0.000998 11 Atom 0.001323 -0.000608 -0.000715 12 Atom 0.001506 -0.000774 -0.000731 13 Atom 0.001362 -0.000670 -0.000692 14 Atom 0.000906 -0.000405 -0.000501 15 Atom -0.003605 0.012640 -0.009035 16 Atom -0.000604 0.003815 -0.003212 17 Atom -0.001795 0.001450 0.000345 18 Atom -0.005673 0.013545 -0.007872 19 Atom -0.822813 -0.576310 1.399124 20 Atom -1.546261 -1.142721 2.688981 21 Atom 0.010578 -0.005589 -0.004989 22 Atom 0.001840 -0.000404 -0.001437 23 Atom 0.001789 0.004983 -0.006772 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001510 0.006138 -0.002401 2 Atom -0.001042 -0.003177 -0.014294 3 Atom -0.003428 0.002111 -0.003372 4 Atom -0.003183 0.003734 -0.011551 5 Atom -0.008867 0.001825 -0.002332 6 Atom -0.004084 0.000493 0.000051 7 Atom -0.001275 -0.003630 0.000536 8 Atom -0.000845 0.000157 0.000062 9 Atom -0.001929 0.000072 -0.000070 10 Atom -0.001256 0.001131 -0.000451 11 Atom -0.000530 0.000077 0.000026 12 Atom -0.000056 0.000134 -0.000003 13 Atom -0.000400 -0.000412 0.000093 14 Atom -0.000398 0.000066 -0.000004 15 Atom 0.000942 0.002590 0.010171 16 Atom -0.003857 0.000001 0.000598 17 Atom -0.004456 -0.003978 0.005689 18 Atom -0.004156 -0.001207 0.004922 19 Atom -0.028765 0.055950 0.640297 20 Atom 0.021009 0.092566 1.242961 21 Atom 0.002408 0.001182 0.000360 22 Atom 0.004327 -0.002711 -0.000992 23 Atom 0.010269 0.000296 0.000406 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0049 -2.620 -0.935 -0.874 0.8417 0.3335 -0.4246 1 H(1) Bbb -0.0047 -2.516 -0.898 -0.839 -0.1946 0.9210 0.3376 Bcc 0.0096 5.136 1.833 1.713 0.5036 -0.2015 0.8401 Baa -0.0143 -1.917 -0.684 -0.639 0.2554 0.8069 0.5325 2 C(13) Bbb -0.0039 -0.522 -0.186 -0.174 0.9622 -0.2661 -0.0584 Bcc 0.0182 2.439 0.870 0.814 -0.0946 -0.5273 0.8444 Baa -0.0035 -1.861 -0.664 -0.621 0.4403 0.7220 0.5338 3 H(1) Bbb -0.0027 -1.418 -0.506 -0.473 0.7311 0.0569 -0.6799 Bcc 0.0061 3.279 1.170 1.094 -0.5213 0.6896 -0.5027 Baa -0.0090 -4.821 -1.720 -1.608 -0.0824 0.7140 0.6953 4 H(1) Bbb -0.0063 -3.345 -1.194 -1.116 0.9689 0.2208 -0.1119 Bcc 0.0153 8.166 2.914 2.724 0.2334 -0.6644 0.7100 Baa -0.0067 -0.903 -0.322 -0.301 0.5654 0.7365 0.3712 5 C(13) Bbb -0.0052 -0.693 -0.247 -0.231 -0.3683 -0.1772 0.9127 Bcc 0.0119 1.596 0.569 0.532 0.7380 -0.6528 0.1711 Baa -0.0054 -0.727 -0.259 -0.242 0.2939 0.9481 -0.1214 6 C(13) Bbb -0.0038 -0.512 -0.183 -0.171 0.0023 0.1263 0.9920 Bcc 0.0092 1.239 0.442 0.413 0.9558 -0.2918 0.0349 Baa -0.0046 -2.436 -0.869 -0.812 -0.0614 0.8597 -0.5070 7 H(1) Bbb -0.0042 -2.265 -0.808 -0.755 0.3035 0.5000 0.8111 Bcc 0.0088 4.700 1.677 1.568 0.9508 -0.1041 -0.2917 Baa -0.0013 -0.178 -0.063 -0.059 0.2460 0.9324 -0.2648 8 C(13) Bbb -0.0009 -0.126 -0.045 -0.042 0.0248 0.2671 0.9634 Bcc 0.0023 0.304 0.109 0.101 0.9690 -0.2435 0.0426 Baa -0.0015 -0.779 -0.278 -0.260 0.5199 0.8295 0.2041 9 H(1) Bbb -0.0014 -0.723 -0.258 -0.241 -0.1287 -0.1601 0.9787 Bcc 0.0028 1.501 0.536 0.501 0.8445 -0.5351 0.0235 Baa -0.0014 -0.745 -0.266 -0.249 -0.2841 0.1268 0.9504 10 H(1) Bbb -0.0013 -0.708 -0.253 -0.236 0.3736 0.9275 -0.0121 Bcc 0.0027 1.454 0.519 0.485 0.8830 -0.3517 0.3109 Baa -0.0008 -0.104 -0.037 -0.035 0.2172 0.7745 -0.5940 11 C(13) Bbb -0.0007 -0.092 -0.033 -0.031 0.1229 0.5820 0.8038 Bcc 0.0015 0.196 0.070 0.065 0.9684 -0.2476 0.0313 Baa -0.0008 -0.414 -0.148 -0.138 0.0246 0.9997 0.0009 12 H(1) Bbb -0.0007 -0.395 -0.141 -0.132 -0.0597 0.0006 0.9982 Bcc 0.0015 0.808 0.288 0.270 0.9979 -0.0246 0.0597 Baa -0.0008 -0.416 -0.148 -0.139 0.0905 -0.4368 0.8950 13 H(1) Bbb -0.0007 -0.395 -0.141 -0.132 0.2468 0.8805 0.4048 Bcc 0.0015 0.810 0.289 0.270 0.9648 -0.1842 -0.1875 Baa -0.0005 -0.280 -0.100 -0.093 0.2491 0.8079 -0.5341 14 H(1) Bbb -0.0005 -0.264 -0.094 -0.088 0.1090 0.5246 0.8443 Bcc 0.0010 0.544 0.194 0.182 0.9623 -0.2686 0.0426 Baa -0.0135 -1.811 -0.646 -0.604 -0.2062 -0.3484 0.9144 15 C(13) Bbb -0.0033 -0.448 -0.160 -0.149 0.9744 -0.1589 0.1592 Bcc 0.0168 2.259 0.806 0.753 0.0898 0.9238 0.3723 Baa -0.0034 -1.815 -0.648 -0.605 -0.3840 -0.2782 0.8804 16 H(1) Bbb -0.0027 -1.429 -0.510 -0.477 0.7769 0.4180 0.4709 Bcc 0.0061 3.244 1.158 1.082 -0.4991 0.8648 0.0556 Baa -0.0049 -2.622 -0.936 -0.875 0.8081 0.5885 -0.0254 17 H(1) Bbb -0.0048 -2.560 -0.914 -0.854 0.3671 -0.4694 0.8031 Bcc 0.0097 5.183 1.849 1.729 -0.4607 0.6583 0.5954 Baa -0.0090 -4.793 -1.710 -1.599 0.1148 -0.1918 0.9747 18 H(1) Bbb -0.0065 -3.479 -1.241 -1.160 0.9731 0.2191 -0.0715 Bcc 0.0155 8.272 2.951 2.759 -0.1998 0.9567 0.2118 Baa -0.8469 61.282 21.867 20.441 0.8816 0.4476 -0.1496 19 O(17) Bbb -0.7425 53.723 19.170 17.920 -0.4716 0.8482 -0.2413 Bcc 1.5894 -115.005 -41.037 -38.362 0.0189 0.2832 0.9589 Baa -1.5492 112.098 39.999 37.392 0.9874 0.1446 -0.0640 20 O(17) Bbb -1.5096 109.236 38.978 36.437 -0.1567 0.9479 -0.2772 Bcc 3.0588 -221.333 -78.977 -73.829 0.0206 0.2837 0.9587 Baa -0.0060 0.433 0.154 0.144 -0.1268 0.9711 -0.2019 21 O(17) Bbb -0.0050 0.365 0.130 0.122 -0.1031 0.1896 0.9764 Bcc 0.0110 -0.798 -0.285 -0.266 0.9865 0.1447 0.0761 Baa -0.0042 0.301 0.107 0.100 0.6485 -0.6388 0.4140 22 O(17) Bbb -0.0020 0.147 0.053 0.049 -0.0095 0.5370 0.8435 Bcc 0.0062 -0.448 -0.160 -0.149 0.7612 0.5509 -0.3422 Baa -0.0070 -3.742 -1.335 -1.248 0.7461 -0.6444 0.1674 23 H(1) Bbb -0.0068 -3.616 -1.290 -1.206 -0.1428 0.0907 0.9856 Bcc 0.0138 7.358 2.626 2.454 0.6503 0.7593 0.0244 --------------------------------------------------------------------------------- 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 -0.000661917 -0.002392742 -0.002762823 2 6 0.000666980 0.000068530 -0.001123256 3 1 -0.001417253 0.003012776 -0.001724879 4 1 0.003513547 0.000686490 -0.001053683 5 6 -0.004037838 0.004064029 -0.000982540 6 6 0.001379943 0.004084974 0.003918389 7 1 -0.000597364 -0.001160203 0.002684891 8 6 -0.000951179 0.000671847 -0.000728103 9 1 0.000518997 0.003555856 0.001203556 10 1 -0.000459150 0.000680139 -0.003607045 11 6 -0.000885871 -0.000427385 0.000041362 12 1 -0.001304925 -0.003356891 -0.001183656 13 1 -0.000708302 -0.000188148 0.004071015 14 1 -0.003223086 0.002618242 -0.001130884 15 6 0.000814651 0.000749444 0.000590651 16 1 -0.001524612 0.003390486 -0.000207917 17 1 -0.000471057 -0.000427173 0.003920979 18 1 0.003553675 0.001062379 0.000331250 19 8 -0.014524834 -0.009644614 0.003009136 20 8 0.021503977 0.002055473 -0.001031398 21 8 -0.004654534 0.005247951 -0.012998950 22 8 -0.007891001 -0.012883592 0.010105708 23 1 0.011361151 -0.001467868 -0.001341803 ------------------------------------------------------------------- Cartesian Forces: Max 0.021503977 RMS 0.004975986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021563770 RMS 0.003737944 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 0.00234 0.00293 0.00330 0.00410 Eigenvalues --- 0.00430 0.00625 0.01182 0.03511 0.03562 Eigenvalues --- 0.04006 0.04749 0.04802 0.05491 0.05549 Eigenvalues --- 0.05559 0.05630 0.05728 0.05764 0.06266 Eigenvalues --- 0.07036 0.07598 0.08277 0.12167 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16372 Eigenvalues --- 0.16856 0.16965 0.19647 0.21911 0.25000 Eigenvalues --- 0.25000 0.27585 0.28897 0.29152 0.29710 Eigenvalues --- 0.29851 0.31331 0.33991 0.34005 0.34048 Eigenvalues --- 0.34089 0.34134 0.34146 0.34258 0.34334 Eigenvalues --- 0.34338 0.34356 0.34394 0.34401 0.38157 Eigenvalues --- 0.39789 0.51816 0.62105 RFO step: Lambda=-4.10104931D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03278371 RMS(Int)= 0.00057094 Iteration 2 RMS(Cart)= 0.00054352 RMS(Int)= 0.00001393 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06734 -0.00365 0.00000 -0.01049 -0.01049 2.05685 R2 2.06897 -0.00364 0.00000 -0.01051 -0.01051 2.05846 R3 2.06670 -0.00368 0.00000 -0.01057 -0.01057 2.05614 R4 2.88262 -0.00708 0.00000 -0.02339 -0.02339 2.85923 R5 2.93054 -0.00793 0.00000 -0.02833 -0.02833 2.90221 R6 2.88546 -0.00702 0.00000 -0.02331 -0.02331 2.86215 R7 2.85385 -0.01041 0.00000 -0.03279 -0.03279 2.82106 R8 2.07180 -0.00294 0.00000 -0.00851 -0.00851 2.06329 R9 2.90219 -0.00770 0.00000 -0.02627 -0.02627 2.87592 R10 2.71841 -0.01000 0.00000 -0.02487 -0.02487 2.69354 R11 2.07249 -0.00377 0.00000 -0.01094 -0.01094 2.06154 R12 2.07345 -0.00366 0.00000 -0.01063 -0.01063 2.06282 R13 2.89686 -0.00649 0.00000 -0.02194 -0.02194 2.87492 R14 2.06770 -0.00376 0.00000 -0.01082 -0.01082 2.05687 R15 2.07322 -0.00410 0.00000 -0.01191 -0.01191 2.06132 R16 2.07105 -0.00429 0.00000 -0.01243 -0.01243 2.05862 R17 2.06764 -0.00365 0.00000 -0.01050 -0.01050 2.05714 R18 2.07084 -0.00390 0.00000 -0.01130 -0.01130 2.05954 R19 2.06659 -0.00366 0.00000 -0.01053 -0.01053 2.05606 R20 2.49313 -0.02156 0.00000 -0.03449 -0.03449 2.45863 R21 2.74137 -0.01715 0.00000 -0.04447 -0.04447 2.69690 R22 1.84776 -0.01152 0.00000 -0.02205 -0.02205 1.82571 A1 1.89655 0.00077 0.00000 0.00373 0.00371 1.90026 A2 1.90411 0.00074 0.00000 0.00553 0.00553 1.90963 A3 1.93511 -0.00066 0.00000 -0.00395 -0.00396 1.93114 A4 1.88825 0.00077 0.00000 0.00457 0.00456 1.89281 A5 1.92233 -0.00103 0.00000 -0.00682 -0.00684 1.91549 A6 1.91670 -0.00052 0.00000 -0.00268 -0.00268 1.91402 A7 1.98494 -0.00055 0.00000 -0.00690 -0.00694 1.97801 A8 1.97466 0.00023 0.00000 -0.00173 -0.00180 1.97286 A9 1.87435 0.00021 0.00000 0.00574 0.00576 1.88011 A10 1.96538 -0.00023 0.00000 -0.00510 -0.00514 1.96024 A11 1.77533 0.00041 0.00000 0.00597 0.00599 1.78132 A12 1.87176 0.00001 0.00000 0.00446 0.00447 1.87623 A13 1.89877 0.00050 0.00000 0.00193 0.00193 1.90070 A14 1.98664 -0.00221 0.00000 -0.01459 -0.01461 1.97203 A15 1.93326 0.00045 0.00000 -0.00013 -0.00017 1.93309 A16 1.91898 0.00069 0.00000 0.00417 0.00415 1.92313 A17 1.87330 -0.00003 0.00000 0.00875 0.00874 1.88204 A18 1.84947 0.00071 0.00000 0.00121 0.00116 1.85063 A19 1.90427 0.00025 0.00000 -0.00066 -0.00066 1.90362 A20 1.89615 0.00005 0.00000 -0.00266 -0.00265 1.89350 A21 1.96329 -0.00138 0.00000 -0.00734 -0.00734 1.95595 A22 1.86338 -0.00009 0.00000 0.00336 0.00335 1.86673 A23 1.91721 0.00054 0.00000 0.00345 0.00343 1.92064 A24 1.91671 0.00069 0.00000 0.00432 0.00430 1.92101 A25 1.93553 -0.00052 0.00000 -0.00352 -0.00353 1.93199 A26 1.94079 -0.00064 0.00000 -0.00417 -0.00418 1.93661 A27 1.92975 -0.00012 0.00000 -0.00013 -0.00013 1.92962 A28 1.88568 0.00048 0.00000 0.00172 0.00171 1.88738 A29 1.88866 0.00039 0.00000 0.00287 0.00287 1.89153 A30 1.88149 0.00048 0.00000 0.00366 0.00366 1.88515 A31 1.92915 -0.00081 0.00000 -0.00542 -0.00543 1.92372 A32 1.94157 -0.00069 0.00000 -0.00396 -0.00397 1.93760 A33 1.91485 -0.00059 0.00000 -0.00339 -0.00340 1.91145 A34 1.89505 0.00075 0.00000 0.00413 0.00412 1.89917 A35 1.88679 0.00065 0.00000 0.00345 0.00343 1.89022 A36 1.89523 0.00078 0.00000 0.00566 0.00566 1.90088 A37 1.98670 -0.00410 0.00000 -0.01612 -0.01612 1.97058 A38 1.91552 -0.00250 0.00000 -0.00984 -0.00984 1.90568 A39 1.77022 -0.00087 0.00000 -0.00528 -0.00528 1.76494 D1 0.85428 0.00024 0.00000 0.00855 0.00855 0.86283 D2 3.12547 -0.00038 0.00000 -0.00679 -0.00678 3.11869 D3 -1.09572 -0.00010 0.00000 0.00146 0.00146 -1.09425 D4 -1.24552 0.00038 0.00000 0.01092 0.01091 -1.23460 D5 1.02567 -0.00024 0.00000 -0.00442 -0.00442 1.02125 D6 3.08767 0.00005 0.00000 0.00382 0.00383 3.09149 D7 2.95983 0.00040 0.00000 0.01115 0.01114 2.97098 D8 -1.05217 -0.00022 0.00000 -0.00419 -0.00418 -1.05635 D9 1.00983 0.00006 0.00000 0.00406 0.00406 1.01389 D10 -3.09111 -0.00041 0.00000 -0.00200 -0.00198 -3.09309 D11 1.04580 -0.00015 0.00000 0.00126 0.00129 1.04708 D12 -1.03602 0.00012 0.00000 0.00976 0.00977 -1.02625 D13 0.91627 -0.00002 0.00000 0.01157 0.01156 0.92783 D14 -1.23001 0.00024 0.00000 0.01483 0.01482 -1.21518 D15 2.97136 0.00050 0.00000 0.02333 0.02331 2.99467 D16 -1.08174 -0.00017 0.00000 0.00522 0.00523 -1.07651 D17 3.05517 0.00010 0.00000 0.00849 0.00849 3.06366 D18 0.97335 0.00036 0.00000 0.01699 0.01698 0.99033 D19 -1.02203 0.00040 0.00000 0.00888 0.00889 -1.01314 D20 -3.12873 0.00046 0.00000 0.00996 0.00996 -3.11877 D21 1.05707 0.00032 0.00000 0.00765 0.00766 1.06472 D22 1.25899 -0.00038 0.00000 -0.00721 -0.00721 1.25178 D23 -0.84771 -0.00031 0.00000 -0.00613 -0.00614 -0.85385 D24 -2.94510 -0.00045 0.00000 -0.00844 -0.00844 -2.95354 D25 -3.08553 0.00000 0.00000 -0.00010 -0.00010 -3.08563 D26 1.09095 0.00007 0.00000 0.00098 0.00097 1.09192 D27 -1.00644 -0.00007 0.00000 -0.00133 -0.00133 -1.00777 D28 -1.07197 -0.00017 0.00000 0.00940 0.00941 -1.06256 D29 3.12185 0.00016 0.00000 0.01193 0.01192 3.13377 D30 1.05555 0.00023 0.00000 0.01307 0.01307 1.06862 D31 0.81325 0.00000 0.00000 0.00211 0.00209 0.81535 D32 -1.21203 -0.00005 0.00000 -0.00007 -0.00007 -1.21211 D33 2.94536 -0.00006 0.00000 0.00112 0.00110 2.94647 D34 -1.32194 0.00040 0.00000 0.00681 0.00681 -1.31513 D35 2.93596 0.00034 0.00000 0.00463 0.00464 2.94060 D36 0.81018 0.00034 0.00000 0.00581 0.00582 0.81599 D37 2.94208 -0.00029 0.00000 -0.00616 -0.00616 2.93592 D38 0.91679 -0.00035 0.00000 -0.00834 -0.00833 0.90846 D39 -1.20899 -0.00035 0.00000 -0.00715 -0.00715 -1.21614 D40 -1.64265 -0.00095 0.00000 -0.00897 -0.00898 -1.65164 D41 0.42793 -0.00011 0.00000 -0.00143 -0.00143 0.42650 D42 2.47792 0.00102 0.00000 0.00822 0.00824 2.48616 D43 1.00505 -0.00014 0.00000 -0.00284 -0.00284 1.00221 D44 -1.09357 0.00004 0.00000 0.00014 0.00013 -1.09344 D45 3.10011 -0.00007 0.00000 -0.00164 -0.00164 3.09847 D46 3.12983 -0.00037 0.00000 -0.00624 -0.00624 3.12359 D47 1.03121 -0.00020 0.00000 -0.00326 -0.00327 1.02794 D48 -1.05830 -0.00030 0.00000 -0.00503 -0.00504 -1.06334 D49 -1.10901 0.00024 0.00000 0.00244 0.00245 -1.10656 D50 3.07555 0.00042 0.00000 0.00542 0.00543 3.08098 D51 0.98605 0.00031 0.00000 0.00364 0.00365 0.98970 D52 1.45837 -0.00082 0.00000 -0.07911 -0.07911 1.37926 Item Value Threshold Converged? Maximum Force 0.021564 0.000450 NO RMS Force 0.003738 0.000300 NO Maximum Displacement 0.137660 0.001800 NO RMS Displacement 0.032744 0.001200 NO Predicted change in Energy=-2.092361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.732682 -0.062211 2.125430 2 6 0 -1.019743 -0.878629 1.465313 3 1 0 -0.454325 -1.768555 1.738969 4 1 0 -2.079231 -1.091158 1.592571 5 6 0 -0.742098 -0.520320 0.021768 6 6 0 0.675089 0.025133 -0.207793 7 1 0 0.780471 0.305317 -1.257805 8 6 0 1.763345 -0.964128 0.183558 9 1 0 1.519314 -1.944099 -0.229012 10 1 0 1.762996 -1.067168 1.270283 11 6 0 3.137162 -0.522815 -0.298469 12 1 0 3.383811 0.462547 0.092620 13 1 0 3.171486 -0.474237 -1.387647 14 1 0 3.902097 -1.224683 0.031666 15 6 0 -1.093101 -1.633609 -0.943294 16 1 0 -0.538742 -2.536625 -0.693728 17 1 0 -0.859143 -1.349799 -1.969216 18 1 0 -2.156062 -1.854635 -0.872208 19 8 0 -1.590009 0.658383 -0.325049 20 8 0 -2.863361 0.417907 -0.208941 21 8 0 0.901318 1.191275 0.579978 22 8 0 0.618908 2.349417 -0.204670 23 1 0 -0.345920 2.373530 -0.160834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088437 0.000000 3 H 1.771565 1.089290 0.000000 4 H 1.776475 1.088061 1.766527 0.000000 5 C 2.152985 1.513041 2.142354 2.140374 0.000000 6 C 2.726422 2.547259 2.877981 3.474722 1.535785 7 H 3.724378 3.472445 3.847898 4.272316 2.153416 8 C 3.288537 3.065255 2.825680 4.094734 2.549585 9 H 3.762497 3.233075 2.792672 4.122523 2.684030 10 H 2.823053 2.795930 2.372367 3.855795 2.851899 11 C 4.589459 4.529613 4.312981 5.577616 3.892456 12 H 4.620953 4.803575 4.734931 5.874409 4.241954 13 H 5.268208 5.086189 4.959586 6.068964 4.159894 14 H 5.216931 5.138055 4.710530 6.183085 4.697315 15 C 3.466448 2.525226 2.760576 2.774404 1.514583 16 H 3.756060 2.764375 2.552463 3.112819 2.149133 17 H 4.294182 3.470415 3.753647 3.773835 2.160035 18 H 3.771555 2.776295 3.117942 2.581460 2.139834 19 O 2.694274 2.427551 3.382303 2.641495 1.492842 20 O 3.196810 2.807678 3.791889 2.477414 2.330934 21 O 2.574802 2.959526 3.455665 3.888253 2.437615 22 O 3.615538 3.986766 4.678382 4.727323 3.184180 23 H 3.362949 3.697963 4.558275 4.252394 2.926545 6 7 8 9 10 6 C 0.000000 7 H 1.091849 0.000000 8 C 1.521871 2.157558 0.000000 9 H 2.142671 2.581507 1.090921 0.000000 10 H 2.135737 3.039786 1.091599 1.753930 0.000000 11 C 2.523940 2.675840 1.521341 2.154601 2.155374 12 H 2.760209 2.936962 2.160922 3.061330 2.520707 13 H 2.805962 2.518237 2.165996 2.496518 3.065943 14 H 3.468856 3.707855 2.159912 2.502632 2.476840 15 C 2.533552 2.714521 3.142815 2.726043 3.657604 16 H 2.876130 3.183574 2.922667 2.191493 3.363724 17 H 2.710520 2.435949 3.414765 3.006420 4.177301 18 H 3.462715 3.665693 4.155646 3.732304 4.535348 19 O 2.354873 2.571744 3.759815 4.055863 4.094540 20 O 3.560183 3.793456 4.844635 4.978686 5.079048 21 O 1.425360 2.043764 2.354995 3.296506 2.513877 22 O 2.324965 2.305112 3.527044 4.386981 3.893261 23 H 2.561178 2.598000 3.963277 4.703793 4.281825 11 12 13 14 15 11 C 0.000000 12 H 1.088451 0.000000 13 H 1.090801 1.764607 0.000000 14 H 1.089374 1.766093 1.763920 0.000000 15 C 4.420948 5.050716 4.441655 5.105856 0.000000 16 H 4.209980 4.999980 4.301252 4.687050 1.088593 17 H 4.409733 5.053556 4.165430 5.166100 1.089862 18 H 5.488273 6.081975 5.527562 6.157525 1.088022 19 O 4.872585 4.995167 5.008371 5.816908 2.425361 20 O 6.074475 6.254606 6.213264 6.966163 2.807457 21 O 2.951063 2.632743 3.434989 3.891295 3.778629 22 O 3.821010 3.360558 3.985990 4.858949 4.397845 23 H 4.532065 4.198451 4.689029 5.570444 4.150625 16 17 18 19 20 16 H 0.000000 17 H 1.771464 0.000000 18 H 1.764281 1.772085 0.000000 19 O 3.383661 2.696339 2.633450 0.000000 20 O 3.790532 3.200038 2.470758 1.301052 0.000000 21 O 4.194441 4.006828 4.553459 2.703656 3.923429 22 O 5.045071 4.356886 5.081350 2.784493 3.982078 23 H 4.942750 4.170950 4.654036 2.125195 3.188148 21 22 23 21 O 0.000000 22 O 1.427138 0.000000 23 H 1.871398 0.966124 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 -0.735577 -0.039256 2.121620 2 6 0 -1.024186 -0.860768 1.468537 3 1 0 -0.460530 -1.749407 1.749902 4 1 0 -2.084097 -1.070121 1.597527 5 6 0 -0.745736 -0.515456 0.021983 6 6 0 0.672531 0.025227 -0.212144 7 1 0 0.778536 0.296145 -1.264522 8 6 0 1.758822 -0.962751 0.187813 9 1 0 1.512904 -1.945762 -0.216318 10 1 0 1.758193 -1.056422 1.275386 11 6 0 3.133534 -0.528295 -0.297877 12 1 0 3.382082 0.459917 0.084728 13 1 0 3.168032 -0.489172 -1.387430 14 1 0 3.897071 -1.228787 0.038363 15 6 0 -1.098847 -1.636332 -0.933481 16 1 0 -0.546273 -2.538246 -0.676093 17 1 0 -0.864261 -1.361831 -1.961790 18 1 0 -2.162243 -1.854659 -0.860588 19 8 0 -1.591316 0.661870 -0.335054 20 8 0 -2.865144 0.424893 -0.216991 21 8 0 0.900983 1.197670 0.565569 22 8 0 0.620895 2.349557 -0.229056 23 1 0 -0.343886 2.375933 -0.185515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8358911 0.9984223 0.7814712 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 615.0116346937 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 = 614.9955947571 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.44D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002822 -0.000104 0.000824 Ang= 0.34 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) = -537.183168324 A.U. after 17 cycles NFock= 17 Conv=0.30D-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 -0.000054127 -0.000155921 0.000170164 2 6 -0.000188958 -0.000546090 0.001002166 3 1 -0.000332747 0.000195300 0.000096739 4 1 0.000225048 -0.000150219 0.000263996 5 6 -0.001058355 0.003450788 -0.001467036 6 6 0.001807644 -0.000309704 0.003931548 7 1 0.000217030 0.000056057 -0.000153886 8 6 0.000566609 -0.000850104 -0.001045745 9 1 0.000596865 0.000096334 0.000334741 10 1 0.000101860 0.000018039 -0.000118099 11 6 0.000433800 -0.000644279 0.000273912 12 1 0.000141558 0.000028792 -0.000058380 13 1 0.000082420 0.000026232 -0.000000082 14 1 0.000315905 0.000286454 -0.000157204 15 6 -0.000260086 -0.000883223 -0.000503963 16 1 -0.000540908 0.000115732 -0.000229725 17 1 -0.000014055 -0.000211599 -0.000129989 18 1 0.000116255 -0.000268229 -0.000182362 19 8 -0.004076951 -0.004715725 0.001369179 20 8 0.003024508 0.002798349 -0.000956421 21 8 -0.000342688 0.002124743 -0.005332650 22 8 -0.001041084 -0.002666783 0.003604698 23 1 0.000280457 0.002205055 -0.000711602 ------------------------------------------------------------------- Cartesian Forces: Max 0.005332650 RMS 0.001519443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005854395 RMS 0.001076017 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= -1.92D-03 DEPred=-2.09D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2966D-01 Trust test= 9.19D-01 RLast= 1.43D-01 DXMaxT set to 4.30D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00234 0.00293 0.00330 0.00410 Eigenvalues --- 0.00430 0.00658 0.01182 0.03554 0.03651 Eigenvalues --- 0.04098 0.04811 0.04891 0.05530 0.05562 Eigenvalues --- 0.05604 0.05674 0.05771 0.05813 0.06197 Eigenvalues --- 0.06995 0.07478 0.08217 0.12103 0.15739 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16214 0.16335 Eigenvalues --- 0.16665 0.16901 0.19738 0.21926 0.23828 Eigenvalues --- 0.25028 0.27849 0.28987 0.29367 0.29780 Eigenvalues --- 0.30326 0.32585 0.33994 0.34022 0.34049 Eigenvalues --- 0.34101 0.34140 0.34209 0.34281 0.34322 Eigenvalues --- 0.34347 0.34380 0.34397 0.35776 0.37905 Eigenvalues --- 0.40181 0.51588 0.58983 RFO step: Lambda=-6.47864220D-04 EMin= 2.30657728D-03 Quartic linear search produced a step of -0.07321. Iteration 1 RMS(Cart)= 0.02742131 RMS(Int)= 0.00183257 Iteration 2 RMS(Cart)= 0.00177250 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00001030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05685 -0.00003 0.00077 -0.00269 -0.00192 2.05493 R2 2.05846 -0.00031 0.00077 -0.00345 -0.00268 2.05578 R3 2.05614 -0.00016 0.00077 -0.00306 -0.00229 2.05385 R4 2.85923 0.00168 0.00171 -0.00062 0.00109 2.86033 R5 2.90221 0.00296 0.00207 0.00287 0.00494 2.90715 R6 2.86215 0.00175 0.00171 -0.00038 0.00133 2.86347 R7 2.82106 -0.00101 0.00240 -0.01117 -0.00877 2.81229 R8 2.06329 0.00018 0.00062 -0.00162 -0.00100 2.06230 R9 2.87592 0.00208 0.00192 0.00010 0.00203 2.87795 R10 2.69354 -0.00016 0.00182 -0.00657 -0.00474 2.68879 R11 2.06154 -0.00035 0.00080 -0.00367 -0.00287 2.05867 R12 2.06282 -0.00012 0.00078 -0.00297 -0.00220 2.06063 R13 2.87492 0.00077 0.00161 -0.00303 -0.00142 2.87350 R14 2.05687 0.00004 0.00079 -0.00260 -0.00180 2.05507 R15 2.06132 0.00000 0.00087 -0.00296 -0.00209 2.05923 R16 2.05862 -0.00001 0.00091 -0.00313 -0.00222 2.05640 R17 2.05714 -0.00042 0.00077 -0.00376 -0.00299 2.05415 R18 2.05954 0.00006 0.00083 -0.00264 -0.00181 2.05773 R19 2.05606 -0.00007 0.00077 -0.00281 -0.00204 2.05402 R20 2.45863 -0.00356 0.00253 -0.01387 -0.01135 2.44729 R21 2.69690 -0.00182 0.00326 -0.01548 -0.01222 2.68468 R22 1.82571 -0.00026 0.00161 -0.00593 -0.00432 1.82139 A1 1.90026 -0.00021 -0.00027 -0.00023 -0.00050 1.89976 A2 1.90963 -0.00025 -0.00040 0.00050 0.00010 1.90973 A3 1.93114 0.00025 0.00029 0.00073 0.00102 1.93216 A4 1.89281 -0.00034 -0.00033 -0.00144 -0.00177 1.89104 A5 1.91549 0.00018 0.00050 -0.00095 -0.00045 1.91504 A6 1.91402 0.00035 0.00020 0.00134 0.00154 1.91556 A7 1.97801 0.00003 0.00051 -0.00092 -0.00041 1.97760 A8 1.97286 -0.00027 0.00013 -0.00190 -0.00176 1.97110 A9 1.88011 0.00024 -0.00042 0.00294 0.00251 1.88262 A10 1.96024 0.00028 0.00038 0.00022 0.00060 1.96084 A11 1.78132 -0.00016 -0.00044 0.00071 0.00027 1.78159 A12 1.87623 -0.00012 -0.00033 -0.00056 -0.00089 1.87534 A13 1.90070 -0.00055 -0.00014 -0.00593 -0.00606 1.89464 A14 1.97203 0.00167 0.00107 0.00789 0.00893 1.98096 A15 1.93309 -0.00043 0.00001 0.00220 0.00214 1.93523 A16 1.92313 -0.00070 -0.00030 -0.00538 -0.00565 1.91748 A17 1.88204 -0.00002 -0.00064 -0.00452 -0.00515 1.87689 A18 1.85063 -0.00003 -0.00008 0.00544 0.00531 1.85594 A19 1.90362 0.00031 0.00005 0.00478 0.00483 1.90845 A20 1.89350 -0.00024 0.00019 -0.00216 -0.00196 1.89154 A21 1.95595 0.00055 0.00054 0.00098 0.00152 1.95747 A22 1.86673 0.00003 -0.00025 -0.00057 -0.00081 1.86592 A23 1.92064 -0.00049 -0.00025 -0.00165 -0.00191 1.91873 A24 1.92101 -0.00019 -0.00031 -0.00142 -0.00173 1.91928 A25 1.93199 0.00008 0.00026 -0.00066 -0.00040 1.93160 A26 1.93661 -0.00002 0.00031 -0.00130 -0.00100 1.93561 A27 1.92962 0.00062 0.00001 0.00388 0.00389 1.93351 A28 1.88738 -0.00011 -0.00013 -0.00091 -0.00103 1.88635 A29 1.89153 -0.00033 -0.00021 -0.00092 -0.00114 1.89039 A30 1.88515 -0.00026 -0.00027 -0.00018 -0.00045 1.88470 A31 1.92372 0.00038 0.00040 0.00071 0.00111 1.92483 A32 1.93760 0.00022 0.00029 0.00057 0.00086 1.93846 A33 1.91145 0.00033 0.00025 0.00080 0.00105 1.91250 A34 1.89917 -0.00026 -0.00030 -0.00005 -0.00035 1.89882 A35 1.89022 -0.00043 -0.00025 -0.00229 -0.00254 1.88768 A36 1.90088 -0.00025 -0.00041 0.00017 -0.00025 1.90064 A37 1.97058 0.00561 0.00118 0.01673 0.01791 1.98849 A38 1.90568 0.00585 0.00072 0.01922 0.01994 1.92561 A39 1.76494 0.00405 0.00039 0.02205 0.02243 1.78737 D1 0.86283 -0.00010 -0.00063 0.00144 0.00081 0.86364 D2 3.11869 0.00009 0.00050 -0.00079 -0.00030 3.11839 D3 -1.09425 -0.00007 -0.00011 -0.00069 -0.00080 -1.09505 D4 -1.23460 -0.00011 -0.00080 0.00188 0.00108 -1.23353 D5 1.02125 0.00008 0.00032 -0.00035 -0.00003 1.02122 D6 3.09149 -0.00008 -0.00028 -0.00025 -0.00053 3.09096 D7 2.97098 -0.00002 -0.00082 0.00340 0.00259 2.97357 D8 -1.05635 0.00017 0.00031 0.00118 0.00148 -1.05487 D9 1.01389 0.00001 -0.00030 0.00128 0.00098 1.01487 D10 -3.09309 0.00001 0.00015 -0.00822 -0.00808 -3.10117 D11 1.04708 0.00017 -0.00009 -0.00239 -0.00248 1.04460 D12 -1.02625 -0.00060 -0.00072 -0.01610 -0.01682 -1.04307 D13 0.92783 0.00011 -0.00085 -0.00493 -0.00578 0.92204 D14 -1.21518 0.00026 -0.00109 0.00089 -0.00018 -1.21537 D15 2.99467 -0.00051 -0.00171 -0.01281 -0.01452 2.98015 D16 -1.07651 0.00022 -0.00038 -0.00476 -0.00515 -1.08166 D17 3.06366 0.00038 -0.00062 0.00106 0.00045 3.06411 D18 0.99033 -0.00040 -0.00124 -0.01264 -0.01389 0.97644 D19 -1.01314 0.00010 -0.00065 0.01154 0.01089 -1.00225 D20 -3.11877 0.00003 -0.00073 0.01075 0.01003 -3.10875 D21 1.06472 0.00000 -0.00056 0.00966 0.00910 1.07382 D22 1.25178 0.00016 0.00053 0.00877 0.00930 1.26108 D23 -0.85385 0.00009 0.00045 0.00798 0.00843 -0.84542 D24 -2.95354 0.00006 0.00062 0.00689 0.00750 -2.94604 D25 -3.08563 0.00004 0.00001 0.00940 0.00941 -3.07622 D26 1.09192 -0.00002 -0.00007 0.00862 0.00854 1.10047 D27 -1.00777 -0.00005 0.00010 0.00752 0.00762 -1.00015 D28 -1.06256 0.00012 -0.00069 0.01274 0.01205 -1.05051 D29 3.13377 0.00006 -0.00087 0.01218 0.01130 -3.13811 D30 1.06862 -0.00013 -0.00096 0.01182 0.01086 1.07949 D31 0.81535 -0.00014 -0.00015 -0.00879 -0.00896 0.80639 D32 -1.21211 -0.00022 0.00001 -0.00952 -0.00953 -1.22164 D33 2.94647 -0.00018 -0.00008 -0.00690 -0.00700 2.93947 D34 -1.31513 -0.00008 -0.00050 -0.00271 -0.00321 -1.31834 D35 2.94060 -0.00016 -0.00034 -0.00345 -0.00379 2.93682 D36 0.81599 -0.00012 -0.00043 -0.00082 -0.00125 0.81475 D37 2.93592 0.00031 0.00045 0.00231 0.00278 2.93870 D38 0.90846 0.00023 0.00061 0.00158 0.00221 0.91067 D39 -1.21614 0.00027 0.00052 0.00420 0.00474 -1.21140 D40 -1.65164 0.00117 0.00066 0.02811 0.02877 -1.62287 D41 0.42650 0.00025 0.00010 0.01940 0.01951 0.44601 D42 2.48616 -0.00059 -0.00060 0.01372 0.01311 2.49928 D43 1.00221 -0.00022 0.00021 -0.00734 -0.00713 0.99508 D44 -1.09344 -0.00012 -0.00001 -0.00491 -0.00492 -1.09836 D45 3.09847 -0.00018 0.00012 -0.00639 -0.00627 3.09221 D46 3.12359 0.00020 0.00046 -0.00174 -0.00128 3.12230 D47 1.02794 0.00030 0.00024 0.00069 0.00093 1.02887 D48 -1.06334 0.00024 0.00037 -0.00078 -0.00042 -1.06375 D49 -1.10656 -0.00016 -0.00018 -0.00428 -0.00446 -1.11102 D50 3.08098 -0.00006 -0.00040 -0.00185 -0.00225 3.07873 D51 0.98970 -0.00012 -0.00027 -0.00333 -0.00359 0.98611 D52 1.37926 0.00123 0.00579 0.13423 0.14003 1.51929 Item Value Threshold Converged? Maximum Force 0.005854 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.186854 0.001800 NO RMS Displacement 0.027301 0.001200 NO Predicted change in Energy=-3.533253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.740448 -0.063314 2.119890 2 6 0 -1.026639 -0.879889 1.461270 3 1 0 -0.463938 -1.768704 1.738468 4 1 0 -2.085118 -1.091897 1.587443 5 6 0 -0.744338 -0.526431 0.016826 6 6 0 0.677380 0.015498 -0.210560 7 1 0 0.782924 0.282683 -1.263390 8 6 0 1.772116 -0.965959 0.186493 9 1 0 1.534216 -1.952043 -0.210797 10 1 0 1.776751 -1.054565 1.273314 11 6 0 3.142363 -0.525963 -0.304446 12 1 0 3.383843 0.466197 0.069658 13 1 0 3.173329 -0.493644 -1.393224 14 1 0 3.913323 -1.215698 0.033294 15 6 0 -1.095380 -1.644243 -0.944089 16 1 0 -0.552737 -2.549393 -0.683647 17 1 0 -0.849951 -1.370738 -1.969110 18 1 0 -2.159384 -1.857429 -0.881744 19 8 0 -1.585928 0.648355 -0.338625 20 8 0 -2.858330 0.437991 -0.220776 21 8 0 0.899394 1.193982 0.555198 22 8 0 0.596602 2.348048 -0.216005 23 1 0 -0.348471 2.457998 -0.061955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087420 0.000000 3 H 1.769265 1.087870 0.000000 4 H 1.774717 1.086851 1.763264 0.000000 5 C 2.153456 1.513620 2.141475 2.141093 0.000000 6 C 2.729001 2.549591 2.878314 3.477144 1.538400 7 H 3.726521 3.471292 3.843696 4.271110 2.150848 8 C 3.296327 3.076604 2.837774 4.105700 2.560178 9 H 3.764771 3.240880 2.797475 4.131960 2.697404 10 H 2.834707 2.815108 2.397300 3.874803 2.865934 11 C 4.600834 4.541321 4.327044 5.588031 3.899957 12 H 4.636120 4.816730 4.752381 5.885649 4.246173 13 H 5.276817 5.092843 4.966183 6.074006 4.163824 14 H 5.228714 5.153164 4.730099 6.197741 4.708414 15 C 3.466018 2.524820 2.758680 2.773684 1.515285 16 H 3.751753 2.759076 2.546370 3.103279 2.149360 17 H 4.294330 3.469821 3.748802 3.775243 2.160544 18 H 3.773862 2.780002 3.122165 2.586202 2.140405 19 O 2.695478 2.426511 3.378661 2.643371 1.488201 20 O 3.196161 2.814459 3.800164 2.491600 2.335706 21 O 2.591937 2.971786 3.469339 3.898472 2.439574 22 O 3.613693 3.983434 4.678927 4.719881 3.180403 23 H 3.357247 3.731169 4.595636 4.282315 3.011601 6 7 8 9 10 6 C 0.000000 7 H 1.091320 0.000000 8 C 1.522943 2.154012 0.000000 9 H 2.146017 2.581936 1.089402 0.000000 10 H 2.134369 3.034928 1.090437 1.751250 0.000000 11 C 2.525498 2.672160 1.520591 2.151421 2.152590 12 H 2.758006 2.928392 2.159256 3.057395 2.518780 13 H 2.808501 2.516660 2.163789 2.492339 3.061941 14 H 3.470826 3.704853 2.161158 2.502386 2.475591 15 C 2.536825 2.709801 3.156076 2.747222 3.676102 16 H 2.883690 3.184454 2.944376 2.221663 3.389796 17 H 2.710515 2.428605 3.418436 3.018912 4.184834 18 H 3.464906 3.658266 4.170436 3.755236 4.558730 19 O 2.353608 2.569117 3.762740 4.063706 4.099498 20 O 3.560877 3.790764 4.855715 5.000682 5.093525 21 O 1.422849 2.037472 2.358587 3.299579 2.518216 22 O 2.333955 2.323244 3.539277 4.401129 3.897255 23 H 2.653349 2.730475 4.035108 4.797409 4.317130 11 12 13 14 15 11 C 0.000000 12 H 1.087496 0.000000 13 H 1.089698 1.762281 0.000000 14 H 1.088201 1.763644 1.761791 0.000000 15 C 4.429239 5.054214 4.443813 5.121135 0.000000 16 H 4.229874 5.015767 4.314298 4.715765 1.087009 17 H 4.407190 5.045386 4.157850 5.169375 1.088902 18 H 5.496781 6.085373 5.528051 6.174696 1.086941 19 O 4.872056 4.989840 5.006682 5.818485 2.421411 20 O 6.078201 6.248990 6.214779 6.975279 2.822565 21 O 2.954338 2.633991 3.437326 3.893932 3.779220 22 O 3.840399 3.375157 4.012553 4.874738 4.396737 23 H 4.598777 4.232584 4.784092 5.627433 4.261973 16 17 18 19 20 16 H 0.000000 17 H 1.769174 0.000000 18 H 1.760503 1.770267 0.000000 19 O 3.378183 2.697570 2.627315 0.000000 20 O 3.801903 3.218968 2.488846 1.295048 0.000000 21 O 4.201938 4.001266 4.553244 2.696933 3.910773 22 O 5.052188 4.358356 5.071953 2.769012 3.947771 23 H 5.049970 4.306733 4.751250 2.209673 3.225686 21 22 23 21 O 0.000000 22 O 1.420670 0.000000 23 H 1.880367 0.963838 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 -0.741743 -0.048059 2.122386 2 6 0 -1.024674 -0.870098 1.469176 3 1 0 -0.458392 -1.754798 1.752182 4 1 0 -2.082287 -1.085524 1.596811 5 6 0 -0.743853 -0.525025 0.022417 6 6 0 0.675666 0.021107 -0.208625 7 1 0 0.780094 0.281776 -1.263198 8 6 0 1.774355 -0.953305 0.194810 9 1 0 1.540407 -1.942933 -0.195964 10 1 0 1.779388 -1.034735 1.282190 11 6 0 3.142803 -0.511045 -0.299105 12 1 0 3.380307 0.484519 0.068443 13 1 0 3.173596 -0.485772 -1.388074 14 1 0 3.916543 -1.195437 0.043119 15 6 0 -1.090434 -1.650542 -0.931094 16 1 0 -0.544146 -2.551769 -0.664735 17 1 0 -0.846147 -1.382807 -1.957910 18 1 0 -2.153569 -1.867589 -0.867278 19 8 0 -1.590172 0.644002 -0.340706 20 8 0 -2.861714 0.429304 -0.221391 21 8 0 0.892970 1.205490 0.549343 22 8 0 0.585510 2.353227 -0.229421 23 1 0 -0.359991 2.460388 -0.076038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8293062 0.9985945 0.7798069 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 614.7524212204 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 = 614.7364151506 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.46D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000561 0.000242 -0.003073 Ang= 0.36 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) = -537.183286773 A.U. after 17 cycles NFock= 17 Conv=0.25D-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 0.000121932 0.000456028 0.000566919 2 6 0.000122240 -0.000361214 0.000181287 3 1 0.000358583 -0.000549366 0.000362759 4 1 -0.000688333 -0.000104825 0.000237347 5 6 -0.001072516 0.001319610 -0.000606745 6 6 -0.000797434 0.001177388 -0.000598389 7 1 -0.000031216 0.000094904 -0.000950289 8 6 -0.000093078 0.000588651 0.000422879 9 1 -0.000441741 -0.000497495 -0.000230522 10 1 0.000046853 -0.000255664 0.000833138 11 6 0.000049450 0.000046002 -0.000023375 12 1 0.000311112 0.000654599 0.000198183 13 1 0.000153236 0.000050987 -0.000776378 14 1 0.000558001 -0.000412743 0.000204435 15 6 0.000200104 -0.000366045 -0.000070295 16 1 0.000296922 -0.000768716 0.000047930 17 1 0.000085915 0.000083213 -0.000666353 18 1 -0.000790001 -0.000140149 -0.000017493 19 8 0.001314613 0.000432403 -0.000075881 20 8 -0.001439012 -0.000816918 0.000193724 21 8 0.000670777 0.000486667 0.000925135 22 8 0.002180426 -0.000178582 0.000131425 23 1 -0.001116831 -0.000938735 -0.000289442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180426 RMS 0.000626815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001813420 RMS 0.000581762 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= -1.18D-04 DEPred=-3.53D-04 R= 3.35D-01 Trust test= 3.35D-01 RLast= 1.59D-01 DXMaxT set to 4.30D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00235 0.00293 0.00330 0.00408 Eigenvalues --- 0.00430 0.00900 0.01448 0.03538 0.03589 Eigenvalues --- 0.04053 0.04816 0.04929 0.05532 0.05542 Eigenvalues --- 0.05592 0.05661 0.05762 0.05811 0.06183 Eigenvalues --- 0.06985 0.07543 0.08242 0.12146 0.15029 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16077 0.16330 Eigenvalues --- 0.16883 0.17494 0.19926 0.21910 0.23105 Eigenvalues --- 0.25011 0.27887 0.28927 0.29319 0.29770 Eigenvalues --- 0.30275 0.32558 0.33997 0.34019 0.34048 Eigenvalues --- 0.34119 0.34141 0.34202 0.34281 0.34325 Eigenvalues --- 0.34348 0.34379 0.34398 0.36466 0.37679 Eigenvalues --- 0.40173 0.51831 0.58630 RFO step: Lambda=-1.86798956D-04 EMin= 2.30565889D-03 Quartic linear search produced a step of -0.39719. Iteration 1 RMS(Cart)= 0.02365828 RMS(Int)= 0.00146112 Iteration 2 RMS(Cart)= 0.00148297 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05493 0.00072 0.00076 0.00004 0.00081 2.05573 R2 2.05578 0.00073 0.00107 -0.00046 0.00061 2.05639 R3 2.05385 0.00072 0.00091 -0.00020 0.00071 2.05456 R4 2.86033 0.00143 -0.00043 0.00386 0.00343 2.86376 R5 2.90715 0.00169 -0.00196 0.00733 0.00536 2.91252 R6 2.86347 0.00137 -0.00053 0.00392 0.00340 2.86687 R7 2.81229 -0.00026 0.00348 -0.00595 -0.00246 2.80983 R8 2.06230 0.00094 0.00040 0.00102 0.00142 2.06371 R9 2.87795 0.00047 -0.00080 0.00274 0.00194 2.87988 R10 2.68879 0.00016 0.00188 -0.00262 -0.00074 2.68806 R11 2.05867 0.00063 0.00114 -0.00073 0.00041 2.05908 R12 2.06063 0.00085 0.00087 0.00010 0.00097 2.06160 R13 2.87350 0.00119 0.00056 0.00172 0.00228 2.87578 R14 2.05507 0.00073 0.00072 0.00016 0.00088 2.05595 R15 2.05923 0.00078 0.00083 0.00008 0.00090 2.06013 R16 2.05640 0.00072 0.00088 -0.00011 0.00077 2.05717 R17 2.05415 0.00080 0.00119 -0.00055 0.00064 2.05479 R18 2.05773 0.00067 0.00072 0.00006 0.00078 2.05850 R19 2.05402 0.00080 0.00081 0.00010 0.00091 2.05493 R20 2.44729 0.00156 0.00451 -0.00579 -0.00129 2.44600 R21 2.68468 -0.00105 0.00485 -0.00923 -0.00437 2.68031 R22 1.82139 0.00094 0.00172 -0.00157 0.00014 1.82153 A1 1.89976 -0.00019 0.00020 -0.00112 -0.00092 1.89885 A2 1.90973 -0.00018 -0.00004 -0.00085 -0.00089 1.90884 A3 1.93216 0.00016 -0.00040 0.00121 0.00081 1.93297 A4 1.89104 -0.00012 0.00070 -0.00152 -0.00082 1.89022 A5 1.91504 0.00019 0.00018 0.00058 0.00076 1.91580 A6 1.91556 0.00014 -0.00061 0.00161 0.00100 1.91656 A7 1.97760 -0.00025 0.00016 -0.00143 -0.00128 1.97632 A8 1.97110 0.00012 0.00070 -0.00275 -0.00205 1.96905 A9 1.88262 -0.00011 -0.00100 0.00170 0.00070 1.88332 A10 1.96084 -0.00012 -0.00024 -0.00041 -0.00065 1.96019 A11 1.78159 0.00063 -0.00011 0.00492 0.00481 1.78640 A12 1.87534 -0.00021 0.00035 -0.00109 -0.00074 1.87461 A13 1.89464 0.00006 0.00241 -0.00238 0.00002 1.89466 A14 1.98096 -0.00069 -0.00355 0.00335 -0.00018 1.98077 A15 1.93523 0.00127 -0.00085 0.00548 0.00466 1.93989 A16 1.91748 0.00033 0.00224 -0.00417 -0.00194 1.91554 A17 1.87689 -0.00001 0.00205 -0.00175 0.00028 1.87717 A18 1.85594 -0.00093 -0.00211 -0.00079 -0.00288 1.85306 A19 1.90845 -0.00034 -0.00192 0.00121 -0.00071 1.90774 A20 1.89154 0.00009 0.00078 -0.00023 0.00055 1.89209 A21 1.95747 0.00021 -0.00060 0.00187 0.00127 1.95874 A22 1.86592 -0.00001 0.00032 -0.00121 -0.00089 1.86502 A23 1.91873 0.00013 0.00076 -0.00094 -0.00018 1.91855 A24 1.91928 -0.00010 0.00069 -0.00083 -0.00014 1.91914 A25 1.93160 0.00018 0.00016 0.00048 0.00064 1.93224 A26 1.93561 0.00015 0.00040 -0.00002 0.00037 1.93598 A27 1.93351 0.00002 -0.00155 0.00262 0.00108 1.93459 A28 1.88635 -0.00014 0.00041 -0.00105 -0.00064 1.88571 A29 1.89039 -0.00012 0.00045 -0.00137 -0.00092 1.88947 A30 1.88470 -0.00010 0.00018 -0.00081 -0.00063 1.88407 A31 1.92483 0.00028 -0.00044 0.00203 0.00159 1.92642 A32 1.93846 0.00010 -0.00034 0.00095 0.00061 1.93908 A33 1.91250 -0.00004 -0.00042 0.00051 0.00009 1.91259 A34 1.89882 -0.00015 0.00014 -0.00061 -0.00047 1.89835 A35 1.88768 -0.00011 0.00101 -0.00209 -0.00108 1.88660 A36 1.90064 -0.00009 0.00010 -0.00092 -0.00082 1.89981 A37 1.98849 -0.00137 -0.00711 0.00937 0.00226 1.99075 A38 1.92561 -0.00181 -0.00792 0.00964 0.00172 1.92734 A39 1.78737 -0.00106 -0.00891 0.01160 0.00269 1.79006 D1 0.86364 0.00030 -0.00032 0.00377 0.00345 0.86709 D2 3.11839 0.00001 0.00012 -0.00057 -0.00045 3.11795 D3 -1.09505 -0.00026 0.00032 -0.00244 -0.00212 -1.09718 D4 -1.23353 0.00031 -0.00043 0.00401 0.00358 -1.22995 D5 1.02122 0.00002 0.00001 -0.00033 -0.00031 1.02091 D6 3.09096 -0.00025 0.00021 -0.00220 -0.00199 3.08897 D7 2.97357 0.00026 -0.00103 0.00454 0.00351 2.97708 D8 -1.05487 -0.00003 -0.00059 0.00021 -0.00038 -1.05525 D9 1.01487 -0.00030 -0.00039 -0.00167 -0.00206 1.01281 D10 -3.10117 -0.00036 0.00321 -0.01078 -0.00757 -3.10874 D11 1.04460 -0.00035 0.00099 -0.00596 -0.00498 1.03962 D12 -1.04307 0.00041 0.00668 -0.01118 -0.00449 -1.04756 D13 0.92204 -0.00019 0.00230 -0.00529 -0.00299 0.91905 D14 -1.21537 -0.00019 0.00007 -0.00047 -0.00040 -1.21576 D15 2.98015 0.00057 0.00577 -0.00568 0.00009 2.98023 D16 -1.08166 -0.00024 0.00205 -0.00656 -0.00452 -1.08618 D17 3.06411 -0.00023 -0.00018 -0.00174 -0.00192 3.06219 D18 0.97644 0.00053 0.00552 -0.00696 -0.00144 0.97500 D19 -1.00225 0.00007 -0.00433 0.00857 0.00424 -0.99801 D20 -3.10875 0.00001 -0.00398 0.00735 0.00336 -3.10538 D21 1.07382 0.00009 -0.00361 0.00756 0.00394 1.07777 D22 1.26108 -0.00028 -0.00369 0.00377 0.00007 1.26115 D23 -0.84542 -0.00034 -0.00335 0.00254 -0.00080 -0.84622 D24 -2.94604 -0.00027 -0.00298 0.00276 -0.00022 -2.94626 D25 -3.07622 0.00028 -0.00374 0.00881 0.00507 -3.07116 D26 1.10047 0.00022 -0.00339 0.00758 0.00419 1.10466 D27 -1.00015 0.00030 -0.00303 0.00779 0.00477 -0.99538 D28 -1.05051 -0.00008 -0.00479 -0.01559 -0.02037 -1.07088 D29 -3.13811 -0.00006 -0.00449 -0.01711 -0.02161 3.12347 D30 1.07949 -0.00013 -0.00431 -0.01853 -0.02284 1.05664 D31 0.80639 -0.00031 0.00356 -0.00792 -0.00435 0.80204 D32 -1.22164 -0.00016 0.00379 -0.00700 -0.00321 -1.22485 D33 2.93947 -0.00024 0.00278 -0.00701 -0.00422 2.93525 D34 -1.31834 -0.00015 0.00128 -0.00410 -0.00283 -1.32117 D35 2.93682 0.00000 0.00150 -0.00319 -0.00169 2.93513 D36 0.81475 -0.00007 0.00050 -0.00320 -0.00270 0.81204 D37 2.93870 0.00020 -0.00110 0.00048 -0.00063 2.93807 D38 0.91067 0.00035 -0.00088 0.00140 0.00051 0.91118 D39 -1.21140 0.00028 -0.00188 0.00139 -0.00050 -1.21190 D40 -1.62287 -0.00123 -0.01143 -0.01931 -0.03074 -1.65361 D41 0.44601 -0.00044 -0.00775 -0.02015 -0.02789 0.41812 D42 2.49928 -0.00054 -0.00521 -0.02625 -0.03146 2.46782 D43 0.99508 0.00015 0.00283 -0.00271 0.00012 0.99520 D44 -1.09836 0.00011 0.00196 -0.00169 0.00027 -1.09809 D45 3.09221 0.00012 0.00249 -0.00239 0.00010 3.09231 D46 3.12230 -0.00004 0.00051 -0.00055 -0.00004 3.12226 D47 1.02887 -0.00008 -0.00037 0.00047 0.00010 1.02897 D48 -1.06375 -0.00007 0.00016 -0.00023 -0.00007 -1.06382 D49 -1.11102 -0.00004 0.00177 -0.00309 -0.00132 -1.11234 D50 3.07873 -0.00008 0.00089 -0.00207 -0.00118 3.07755 D51 0.98611 -0.00006 0.00143 -0.00277 -0.00134 0.98477 D52 1.51929 -0.00176 -0.05562 -0.06790 -0.12351 1.39577 Item Value Threshold Converged? Maximum Force 0.001813 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.194931 0.001800 NO RMS Displacement 0.024296 0.001200 NO Predicted change in Energy=-1.675880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.742813 -0.081206 2.135162 2 6 0 -1.027496 -0.892129 1.468251 3 1 0 -0.460642 -1.781617 1.735932 4 1 0 -2.084979 -1.109853 1.596243 5 6 0 -0.750197 -0.522754 0.024918 6 6 0 0.673399 0.023224 -0.200244 7 1 0 0.778960 0.295001 -1.252675 8 6 0 1.770017 -0.960381 0.190178 9 1 0 1.529922 -1.945024 -0.209952 10 1 0 1.777946 -1.053894 1.277084 11 6 0 3.140600 -0.520134 -0.303330 12 1 0 3.385043 0.470874 0.073243 13 1 0 3.169074 -0.483969 -1.392534 14 1 0 3.912684 -1.211554 0.029674 15 6 0 -1.100293 -1.635622 -0.944874 16 1 0 -0.556865 -2.542897 -0.692167 17 1 0 -0.856463 -1.354727 -1.968714 18 1 0 -2.164381 -1.851138 -0.883590 19 8 0 -1.598363 0.649351 -0.318079 20 8 0 -2.869878 0.426318 -0.223787 21 8 0 0.900871 1.196743 0.570795 22 8 0 0.638235 2.356093 -0.202939 23 1 0 -0.322803 2.420136 -0.165108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087847 0.000000 3 H 1.769294 1.088193 0.000000 4 H 1.774812 1.087224 1.763307 0.000000 5 C 2.155957 1.515435 2.143863 2.143687 0.000000 6 C 2.733255 2.552409 2.879631 3.481362 1.541238 7 H 3.732930 3.475054 3.844571 4.276926 2.153901 8 C 3.297003 3.076395 2.835422 4.106136 2.563261 9 H 3.760146 3.235017 2.788460 4.126422 2.697584 10 H 2.834898 2.816597 2.398207 3.876491 2.870808 11 C 4.606495 4.544217 4.326531 5.591317 3.904620 12 H 4.647096 4.824347 4.756841 5.894011 4.253215 13 H 5.282964 5.095280 4.964476 6.076972 4.167896 14 H 5.233012 5.155279 4.728875 6.199713 4.713483 15 C 3.468519 2.526114 2.759925 2.775485 1.517083 16 H 3.753438 2.759336 2.546463 3.102511 2.152340 17 H 4.298438 3.472172 3.750108 3.778642 2.162878 18 H 3.777086 2.782689 3.125612 2.589475 2.142407 19 O 2.698902 2.427556 3.379789 2.645037 1.486897 20 O 3.216617 2.827661 3.810498 2.507668 2.335732 21 O 2.604245 2.981176 3.475901 3.909888 2.445542 22 O 3.648895 4.014784 4.699723 4.760854 3.204282 23 H 3.424085 3.759728 4.613857 4.320699 2.979828 6 7 8 9 10 6 C 0.000000 7 H 1.092070 0.000000 8 C 1.523968 2.154067 0.000000 9 H 2.146561 2.582427 1.089620 0.000000 10 H 2.136049 3.035980 1.090950 1.751258 0.000000 11 C 2.528427 2.672647 1.521797 2.152514 2.153935 12 H 2.761919 2.929276 2.161128 3.059123 2.521292 13 H 2.811973 2.517737 2.165481 2.493993 3.063807 14 H 3.474263 3.705988 2.163300 2.504586 2.477497 15 C 2.540124 2.711760 3.159584 2.748431 3.682359 16 H 2.887995 3.186262 2.949114 2.223660 3.398004 17 H 2.714168 2.430827 3.422677 3.022669 4.191159 18 H 3.468889 3.661338 4.174436 3.756391 4.565748 19 O 2.359412 2.578895 3.767698 4.065544 4.104273 20 O 3.566210 3.793399 4.860343 4.998170 5.103520 21 O 1.422460 2.037902 2.356580 3.297873 2.516639 22 O 2.333136 2.317294 3.526255 4.392581 3.888113 23 H 2.595928 2.629236 3.991744 4.742280 4.308359 11 12 13 14 15 11 C 0.000000 12 H 1.087959 0.000000 13 H 1.090176 1.762631 0.000000 14 H 1.088608 1.763765 1.762104 0.000000 15 C 4.431824 5.058866 4.444569 5.124404 0.000000 16 H 4.232495 5.020688 4.314200 4.719152 1.087346 17 H 4.409825 5.049037 4.158743 5.172892 1.089314 18 H 5.500100 6.091254 5.529368 6.178497 1.087422 19 O 4.881157 5.001932 5.016705 5.827138 2.421167 20 O 6.085060 6.262129 6.218001 6.982121 2.811227 21 O 2.954344 2.635442 3.438633 3.894062 3.784733 22 O 3.813737 3.342945 3.985754 4.848116 4.416644 23 H 4.545267 4.195779 4.704636 5.582693 4.202583 16 17 18 19 20 16 H 0.000000 17 H 1.769486 0.000000 18 H 1.760477 1.770471 0.000000 19 O 3.378626 2.700248 2.625381 0.000000 20 O 3.792842 3.204799 2.473838 1.294367 0.000000 21 O 4.207729 4.005911 4.560766 2.708488 3.929818 22 O 5.066332 4.372901 5.100857 2.815777 4.003914 23 H 4.996426 4.217508 4.706528 2.187723 3.235173 21 22 23 21 O 0.000000 22 O 1.418357 0.000000 23 H 1.880325 0.963913 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 -0.744408 -0.061732 2.132164 2 6 0 -1.035765 -0.873697 1.469415 3 1 0 -0.475760 -1.766259 1.741245 4 1 0 -2.094857 -1.082493 1.598974 5 6 0 -0.756304 -0.513665 0.024140 6 6 0 0.671411 0.020022 -0.204384 7 1 0 0.778571 0.285744 -1.258199 8 6 0 1.760488 -0.970195 0.190408 9 1 0 1.512490 -1.954898 -0.204722 10 1 0 1.768228 -1.058377 1.277760 11 6 0 3.134230 -0.543148 -0.305911 12 1 0 3.386613 0.447769 0.065628 13 1 0 3.162441 -0.512608 -1.395294 14 1 0 3.901042 -1.238935 0.030164 15 6 0 -1.115588 -1.628551 -0.939957 16 1 0 -0.579155 -2.538791 -0.683003 17 1 0 -0.870078 -1.354653 -1.965291 18 1 0 -2.181300 -1.835419 -0.877114 19 8 0 -1.595438 0.663333 -0.324276 20 8 0 -2.868613 0.450737 -0.228293 21 8 0 0.908451 1.195532 0.560719 22 8 0 0.654514 2.353054 -0.218637 23 1 0 -0.305974 2.424809 -0.180681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8274817 0.9929546 0.7768092 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 614.0664063959 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 = 614.0503882406 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.45D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.002322 -0.000200 0.006251 Ang= -0.76 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) = -537.183364110 A.U. after 15 cycles NFock= 15 Conv=0.82D-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 0.000064579 0.000374687 0.000271330 2 6 0.000128047 0.000081669 -0.000078487 3 1 0.000282943 -0.000367323 0.000134094 4 1 -0.000556780 -0.000026308 0.000045399 5 6 -0.000374080 -0.000042749 0.000042059 6 6 0.000205054 0.000230567 -0.000763793 7 1 -0.000114648 0.000017045 -0.000524652 8 6 -0.000171739 -0.000142880 0.000161409 9 1 -0.000246739 -0.000518018 -0.000192720 10 1 -0.000031916 -0.000057187 0.000474097 11 6 -0.000284127 0.000232669 -0.000097066 12 1 0.000127302 0.000407743 0.000144080 13 1 0.000071456 0.000019525 -0.000479377 14 1 0.000212118 -0.000343711 0.000201650 15 6 0.000381706 -0.000187364 0.000056883 16 1 0.000327860 -0.000420285 0.000094204 17 1 0.000081048 0.000099190 -0.000406755 18 1 -0.000393481 0.000009527 0.000044868 19 8 0.003058791 0.001652876 -0.000409982 20 8 -0.001714196 -0.000679565 0.000454270 21 8 -0.000534151 -0.000357231 0.001461733 22 8 0.001332458 0.000183606 -0.001378552 23 1 -0.001851507 -0.000166486 0.000745310 ------------------------------------------------------------------- Cartesian Forces: Max 0.003058791 RMS 0.000662791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001863100 RMS 0.000488798 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= -7.73D-05 DEPred=-1.68D-04 R= 4.61D-01 Trust test= 4.61D-01 RLast= 1.41D-01 DXMaxT set to 4.30D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00231 0.00242 0.00292 0.00330 0.00409 Eigenvalues --- 0.00430 0.00863 0.02074 0.03540 0.03686 Eigenvalues --- 0.04069 0.04809 0.04934 0.05526 0.05538 Eigenvalues --- 0.05579 0.05655 0.05758 0.05804 0.06676 Eigenvalues --- 0.06967 0.08149 0.08257 0.12155 0.15737 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16020 0.16289 0.16417 Eigenvalues --- 0.16868 0.19073 0.19988 0.21949 0.22874 Eigenvalues --- 0.25078 0.28461 0.28937 0.29316 0.29768 Eigenvalues --- 0.30049 0.33349 0.33997 0.34019 0.34044 Eigenvalues --- 0.34141 0.34180 0.34194 0.34278 0.34324 Eigenvalues --- 0.34347 0.34378 0.34410 0.35512 0.37993 Eigenvalues --- 0.40286 0.52842 0.59219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.34575583D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63089 0.36911 Iteration 1 RMS(Cart)= 0.01148375 RMS(Int)= 0.00012507 Iteration 2 RMS(Cart)= 0.00012215 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05573 0.00046 -0.00030 0.00139 0.00109 2.05683 R2 2.05639 0.00048 -0.00022 0.00142 0.00120 2.05758 R3 2.05456 0.00055 -0.00026 0.00150 0.00124 2.05579 R4 2.86376 0.00035 -0.00127 0.00243 0.00116 2.86492 R5 2.91252 -0.00133 -0.00198 0.00052 -0.00146 2.91106 R6 2.86687 0.00041 -0.00125 0.00246 0.00121 2.86808 R7 2.80983 -0.00001 0.00091 0.00069 0.00160 2.81143 R8 2.06371 0.00050 -0.00052 0.00156 0.00104 2.06475 R9 2.87988 0.00008 -0.00072 0.00132 0.00061 2.88049 R10 2.68806 0.00000 0.00027 0.00082 0.00109 2.68915 R11 2.05908 0.00059 -0.00015 0.00150 0.00135 2.06043 R12 2.06160 0.00048 -0.00036 0.00153 0.00117 2.06277 R13 2.87578 0.00028 -0.00084 0.00210 0.00126 2.87704 R14 2.05595 0.00045 -0.00032 0.00140 0.00108 2.05702 R15 2.06013 0.00048 -0.00033 0.00152 0.00118 2.06132 R16 2.05717 0.00043 -0.00028 0.00142 0.00114 2.05831 R17 2.05479 0.00054 -0.00024 0.00154 0.00130 2.05609 R18 2.05850 0.00043 -0.00029 0.00134 0.00106 2.05956 R19 2.05493 0.00039 -0.00034 0.00137 0.00103 2.05596 R20 2.44600 0.00183 0.00048 0.00282 0.00330 2.44930 R21 2.68031 0.00045 0.00161 0.00101 0.00262 2.68293 R22 1.82153 0.00186 -0.00005 0.00256 0.00251 1.82404 A1 1.89885 0.00001 0.00034 -0.00036 -0.00002 1.89882 A2 1.90884 -0.00001 0.00033 -0.00077 -0.00044 1.90840 A3 1.93297 -0.00002 -0.00030 0.00021 -0.00009 1.93288 A4 1.89022 0.00005 0.00030 0.00002 0.00033 1.89054 A5 1.91580 0.00004 -0.00028 0.00075 0.00047 1.91627 A6 1.91656 -0.00006 -0.00037 0.00014 -0.00023 1.91633 A7 1.97632 0.00035 0.00047 -0.00005 0.00042 1.97674 A8 1.96905 -0.00023 0.00076 0.00024 0.00099 1.97004 A9 1.88332 0.00004 -0.00026 -0.00011 -0.00037 1.88295 A10 1.96019 0.00001 0.00024 -0.00019 0.00006 1.96024 A11 1.78640 -0.00083 -0.00178 -0.00205 -0.00382 1.78258 A12 1.87461 0.00063 0.00027 0.00210 0.00238 1.87698 A13 1.89466 -0.00006 -0.00001 -0.00018 -0.00018 1.89448 A14 1.98077 0.00034 0.00007 -0.00050 -0.00043 1.98034 A15 1.93989 -0.00130 -0.00172 -0.00210 -0.00382 1.93607 A16 1.91554 -0.00005 0.00071 0.00136 0.00207 1.91761 A17 1.87717 0.00028 -0.00010 0.00183 0.00173 1.87890 A18 1.85306 0.00079 0.00106 -0.00025 0.00081 1.85387 A19 1.90774 0.00001 0.00026 -0.00113 -0.00087 1.90687 A20 1.89209 0.00007 -0.00020 0.00061 0.00041 1.89249 A21 1.95874 -0.00027 -0.00047 0.00003 -0.00044 1.95829 A22 1.86502 -0.00005 0.00033 -0.00038 -0.00005 1.86497 A23 1.91855 0.00015 0.00007 0.00051 0.00057 1.91913 A24 1.91914 0.00010 0.00005 0.00034 0.00039 1.91953 A25 1.93224 0.00006 -0.00024 0.00062 0.00038 1.93262 A26 1.93598 0.00012 -0.00014 0.00074 0.00060 1.93658 A27 1.93459 -0.00023 -0.00040 -0.00067 -0.00106 1.93353 A28 1.88571 -0.00005 0.00024 -0.00014 0.00009 1.88580 A29 1.88947 0.00006 0.00034 -0.00031 0.00003 1.88950 A30 1.88407 0.00004 0.00023 -0.00027 -0.00004 1.88403 A31 1.92642 0.00000 -0.00059 0.00075 0.00017 1.92659 A32 1.93908 0.00003 -0.00023 0.00030 0.00007 1.93915 A33 1.91259 -0.00011 -0.00003 -0.00030 -0.00033 1.91225 A34 1.89835 -0.00002 0.00017 -0.00031 -0.00013 1.89822 A35 1.88660 0.00008 0.00040 0.00004 0.00044 1.88704 A36 1.89981 0.00002 0.00030 -0.00050 -0.00020 1.89961 A37 1.99075 -0.00110 -0.00083 -0.00267 -0.00351 1.98724 A38 1.92734 -0.00167 -0.00064 -0.00425 -0.00488 1.92245 A39 1.79006 -0.00113 -0.00099 -0.00435 -0.00534 1.78472 D1 0.86709 -0.00027 -0.00127 0.00019 -0.00109 0.86600 D2 3.11795 -0.00015 0.00017 0.00009 0.00025 3.11820 D3 -1.09718 0.00053 0.00078 0.00276 0.00354 -1.09363 D4 -1.22995 -0.00029 -0.00132 0.00002 -0.00130 -1.23125 D5 1.02091 -0.00017 0.00012 -0.00008 0.00004 1.02095 D6 3.08897 0.00051 0.00073 0.00259 0.00333 3.09230 D7 2.97708 -0.00034 -0.00130 -0.00055 -0.00184 2.97523 D8 -1.05525 -0.00022 0.00014 -0.00065 -0.00051 -1.05576 D9 1.01281 0.00046 0.00076 0.00202 0.00278 1.01560 D10 -3.10874 0.00031 0.00279 0.00348 0.00627 -3.10247 D11 1.03962 0.00019 0.00184 0.00220 0.00404 1.04366 D12 -1.04756 -0.00014 0.00166 0.00438 0.00603 -1.04153 D13 0.91905 0.00031 0.00110 0.00336 0.00446 0.92352 D14 -1.21576 0.00019 0.00015 0.00208 0.00223 -1.21353 D15 2.98023 -0.00014 -0.00003 0.00426 0.00423 2.98446 D16 -1.08618 0.00003 0.00167 0.00213 0.00379 -1.08238 D17 3.06219 -0.00009 0.00071 0.00085 0.00156 3.06375 D18 0.97500 -0.00042 0.00053 0.00302 0.00355 0.97856 D19 -0.99801 -0.00001 -0.00157 0.00090 -0.00067 -0.99868 D20 -3.10538 -0.00001 -0.00124 0.00058 -0.00066 -3.10604 D21 1.07777 0.00002 -0.00146 0.00122 -0.00024 1.07753 D22 1.26115 0.00029 -0.00003 0.00086 0.00084 1.26199 D23 -0.84622 0.00029 0.00030 0.00055 0.00085 -0.84538 D24 -2.94626 0.00032 0.00008 0.00119 0.00127 -2.94499 D25 -3.07116 -0.00034 -0.00187 -0.00048 -0.00235 -3.07350 D26 1.10466 -0.00034 -0.00155 -0.00079 -0.00234 1.10232 D27 -0.99538 -0.00031 -0.00176 -0.00015 -0.00191 -0.99730 D28 -1.07088 0.00011 0.00752 0.01500 0.02252 -1.04836 D29 3.12347 0.00011 0.00797 0.01613 0.02410 -3.13562 D30 1.05664 0.00023 0.00843 0.01643 0.02487 1.08151 D31 0.80204 0.00031 0.00161 -0.00138 0.00022 0.80226 D32 -1.22485 0.00033 0.00118 -0.00065 0.00053 -1.22432 D33 2.93525 0.00033 0.00156 -0.00152 0.00004 2.93529 D34 -1.32117 0.00018 0.00104 -0.00181 -0.00076 -1.32193 D35 2.93513 0.00020 0.00062 -0.00108 -0.00045 2.93468 D36 0.81204 0.00020 0.00100 -0.00194 -0.00094 0.81110 D37 2.93807 -0.00055 0.00023 -0.00449 -0.00426 2.93381 D38 0.91118 -0.00053 -0.00019 -0.00376 -0.00395 0.90723 D39 -1.21190 -0.00054 0.00019 -0.00463 -0.00444 -1.21634 D40 -1.65361 0.00095 0.01135 0.00687 0.01822 -1.63539 D41 0.41812 0.00032 0.01030 0.00658 0.01687 0.43499 D42 2.46782 0.00080 0.01161 0.00892 0.02054 2.48835 D43 0.99520 0.00005 -0.00005 0.00037 0.00032 0.99552 D44 -1.09809 -0.00002 -0.00010 -0.00034 -0.00044 -1.09854 D45 3.09231 0.00001 -0.00004 -0.00005 -0.00009 3.09222 D46 3.12226 -0.00002 0.00002 -0.00070 -0.00068 3.12158 D47 1.02897 -0.00008 -0.00004 -0.00141 -0.00145 1.02752 D48 -1.06382 -0.00006 0.00002 -0.00112 -0.00109 -1.06491 D49 -1.11234 0.00006 0.00049 -0.00066 -0.00017 -1.11251 D50 3.07755 0.00000 0.00043 -0.00137 -0.00093 3.07661 D51 0.98477 0.00002 0.00050 -0.00107 -0.00058 0.98419 D52 1.39577 0.00069 0.04559 -0.02231 0.02328 1.41905 Item Value Threshold Converged? Maximum Force 0.001863 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.064132 0.001800 NO RMS Displacement 0.011478 0.001200 NO Predicted change in Energy=-6.746346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.743920 -0.069867 2.129051 2 6 0 -1.028275 -0.884208 1.465224 3 1 0 -0.463261 -1.773717 1.739223 4 1 0 -2.087152 -1.099249 1.591785 5 6 0 -0.746961 -0.522218 0.020151 6 6 0 0.676537 0.022000 -0.204596 7 1 0 0.782294 0.294258 -1.257453 8 6 0 1.771826 -0.962511 0.188521 9 1 0 1.530101 -1.947740 -0.211132 10 1 0 1.778562 -1.055082 1.276137 11 6 0 3.143750 -0.523907 -0.304780 12 1 0 3.389334 0.467826 0.070787 13 1 0 3.173878 -0.489587 -1.394626 14 1 0 3.914646 -1.216431 0.030641 15 6 0 -1.096253 -1.638914 -0.946526 16 1 0 -0.554058 -2.546434 -0.689127 17 1 0 -0.849791 -1.362140 -1.971453 18 1 0 -2.161345 -1.852641 -0.886770 19 8 0 -1.589796 0.653029 -0.328868 20 8 0 -2.862553 0.439730 -0.208456 21 8 0 0.900249 1.195204 0.569083 22 8 0 0.612271 2.351896 -0.202156 23 1 0 -0.348504 2.411544 -0.131171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088427 0.000000 3 H 1.770265 1.088827 0.000000 4 H 1.775543 1.087880 1.764559 0.000000 5 C 2.156870 1.516051 2.145215 2.144554 0.000000 6 C 2.733504 2.552625 2.881350 3.481690 1.540465 7 H 3.732335 3.475617 3.848116 4.277118 2.153492 8 C 3.300219 3.078419 2.838723 4.108474 2.562517 9 H 3.764841 3.238295 2.794219 4.129766 2.696408 10 H 2.839194 2.818383 2.399303 3.878831 2.870490 11 C 4.609084 4.546264 4.330185 5.593774 3.904256 12 H 4.648586 4.825735 4.759273 5.895851 4.253433 13 H 5.285981 5.098289 4.969787 6.080195 4.168409 14 H 5.236427 5.157603 4.732430 6.202619 4.713027 15 C 3.470622 2.527992 2.762625 2.777795 1.517721 16 H 3.756535 2.762084 2.549945 3.106008 2.153541 17 H 4.300617 3.474338 3.753388 3.781116 2.163915 18 H 3.779226 2.784527 3.128188 2.591591 2.143131 19 O 2.698045 2.428408 3.381594 2.647026 1.487746 20 O 3.195659 2.814000 3.801238 2.492102 2.335238 21 O 2.595610 2.974260 3.470285 3.903203 2.442164 22 O 3.624736 3.992983 4.684699 4.734502 3.187077 23 H 3.379698 3.724587 4.585625 4.279853 2.964562 6 7 8 9 10 6 C 0.000000 7 H 1.092618 0.000000 8 C 1.524290 2.156265 0.000000 9 H 2.146739 2.584677 1.090334 0.000000 10 H 2.137086 3.038478 1.091570 1.752295 0.000000 11 C 2.528871 2.674593 1.522463 2.154050 2.155269 12 H 2.762945 2.931041 2.162419 3.061239 2.523233 13 H 2.813290 2.520496 2.166970 2.495770 3.065888 14 H 3.474824 3.708503 2.163580 2.505857 2.477932 15 C 2.540055 2.713443 3.157804 2.744798 3.680442 16 H 2.888943 3.190355 2.947679 2.220503 3.395218 17 H 2.714278 2.432520 3.420243 3.017540 4.189196 18 H 3.468893 3.662185 4.173538 3.753973 4.564771 19 O 2.355823 2.572508 3.765389 4.063449 4.103598 20 O 3.563660 3.795586 4.858121 4.999543 5.096904 21 O 1.423037 2.040061 2.358009 3.299022 2.516972 22 O 2.330783 2.318713 3.533056 4.396516 3.892696 23 H 2.601157 2.651436 3.997780 4.747516 4.303769 11 12 13 14 15 11 C 0.000000 12 H 1.088529 0.000000 13 H 1.090802 1.763660 0.000000 14 H 1.089210 1.764734 1.763073 0.000000 15 C 4.430880 5.059029 4.444746 5.122739 0.000000 16 H 4.232271 5.021312 4.315768 4.717657 1.088036 17 H 4.407811 5.048733 4.157402 5.170055 1.089873 18 H 5.499844 6.091923 5.529958 6.177708 1.087967 19 O 4.877726 4.998576 5.013382 5.824346 2.424477 20 O 6.083876 6.258184 6.221666 6.980721 2.825832 21 O 2.958424 2.640629 3.444425 3.897755 3.783558 22 O 3.832643 3.366941 4.007223 4.867528 4.404509 23 H 4.565396 4.217850 4.734981 5.600253 4.198827 16 17 18 19 20 16 H 0.000000 17 H 1.770415 0.000000 18 H 1.761757 1.771243 0.000000 19 O 3.382174 2.703072 2.629886 0.000000 20 O 3.804914 3.225850 2.491338 1.296112 0.000000 21 O 4.206894 4.007115 4.558752 2.701961 3.915863 22 O 5.058764 4.366016 5.083283 2.784116 3.966210 23 H 4.993507 4.228312 4.694741 2.161543 3.196008 21 22 23 21 O 0.000000 22 O 1.419745 0.000000 23 H 1.878622 0.965238 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 -0.748107 -0.050016 2.125816 2 6 0 -1.030785 -0.870461 1.468826 3 1 0 -0.464986 -1.756859 1.751159 4 1 0 -2.089534 -1.085676 1.596163 5 6 0 -0.748399 -0.520749 0.020941 6 6 0 0.674676 0.023217 -0.207073 7 1 0 0.781205 0.286409 -1.262155 8 6 0 1.770740 -0.956495 0.195750 9 1 0 1.530621 -1.945466 -0.195541 10 1 0 1.776451 -1.039568 1.284139 11 6 0 3.142648 -0.520545 -0.299939 12 1 0 3.386644 0.474724 0.067215 13 1 0 3.173874 -0.495696 -1.390011 14 1 0 3.914028 -1.209179 0.042308 15 6 0 -1.095334 -1.646259 -0.936317 16 1 0 -0.552314 -2.550839 -0.670450 17 1 0 -0.848135 -1.378136 -1.963365 18 1 0 -2.160229 -1.860750 -0.875801 19 8 0 -1.592285 0.650383 -0.339189 20 8 0 -2.864910 0.436597 -0.218237 21 8 0 0.896164 1.203396 0.556572 22 8 0 0.607598 2.352965 -0.225026 23 1 0 -0.353322 2.412064 -0.155558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8284717 0.9958220 0.7785502 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 614.3333696213 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 = 614.3173533567 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.46D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001892 0.000437 -0.004496 Ang= 0.56 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) = -537.183426043 A.U. after 16 cycles NFock= 16 Conv=0.34D-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 0.000011263 0.000062339 -0.000009189 2 6 0.000050208 -0.000135112 -0.000034471 3 1 0.000083001 -0.000027449 -0.000028706 4 1 -0.000027100 0.000007156 0.000003164 5 6 -0.000219576 0.000190357 0.000095103 6 6 0.000171421 0.000108039 0.000017169 7 1 0.000017119 -0.000005483 -0.000084576 8 6 -0.000080974 0.000029563 0.000023849 9 1 -0.000039170 -0.000068399 -0.000033949 10 1 -0.000020029 0.000008186 0.000050148 11 6 -0.000127040 0.000050455 -0.000018062 12 1 -0.000000024 0.000056596 0.000029471 13 1 -0.000004570 -0.000003879 -0.000048119 14 1 0.000011618 -0.000052275 0.000042684 15 6 0.000001997 0.000096220 0.000045022 16 1 0.000034852 -0.000019742 0.000054057 17 1 0.000014298 0.000026494 -0.000041524 18 1 -0.000139819 0.000030126 0.000021246 19 8 0.000717306 -0.000106569 -0.000017806 20 8 -0.000549142 -0.000248742 -0.000047756 21 8 0.000075050 -0.000232899 0.000071572 22 8 0.000289506 0.000188482 -0.000130096 23 1 -0.000270195 0.000046534 0.000040769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717306 RMS 0.000144236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575479 RMS 0.000108825 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= -6.19D-05 DEPred=-6.75D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 7.2260D-01 1.8328D-01 Trust test= 9.18D-01 RLast= 6.11D-02 DXMaxT set to 4.30D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00231 0.00282 0.00300 0.00330 0.00408 Eigenvalues --- 0.00429 0.00936 0.02023 0.03547 0.03708 Eigenvalues --- 0.04071 0.04812 0.04892 0.05526 0.05535 Eigenvalues --- 0.05577 0.05657 0.05758 0.05796 0.06680 Eigenvalues --- 0.07084 0.08247 0.08340 0.12151 0.15905 Eigenvalues --- 0.15976 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16069 0.16222 0.16598 Eigenvalues --- 0.16850 0.19025 0.21393 0.21954 0.24351 Eigenvalues --- 0.25457 0.28324 0.29097 0.29317 0.29782 Eigenvalues --- 0.30730 0.32439 0.33996 0.34014 0.34051 Eigenvalues --- 0.34082 0.34141 0.34206 0.34280 0.34327 Eigenvalues --- 0.34347 0.34379 0.34398 0.35018 0.39002 Eigenvalues --- 0.41111 0.51159 0.58671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.11493327D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84481 0.09001 0.06517 Iteration 1 RMS(Cart)= 0.00752171 RMS(Int)= 0.00009066 Iteration 2 RMS(Cart)= 0.00008919 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05683 0.00004 -0.00022 0.00062 0.00039 2.05722 R2 2.05758 0.00006 -0.00023 0.00066 0.00044 2.05802 R3 2.05579 0.00003 -0.00024 0.00062 0.00038 2.05618 R4 2.86492 -0.00007 -0.00040 0.00067 0.00026 2.86518 R5 2.91106 0.00007 -0.00012 0.00012 -0.00001 2.91105 R6 2.86808 -0.00013 -0.00041 0.00052 0.00011 2.86819 R7 2.81143 -0.00036 -0.00009 -0.00084 -0.00093 2.81051 R8 2.06475 0.00008 -0.00025 0.00078 0.00053 2.06528 R9 2.88049 -0.00019 -0.00022 -0.00011 -0.00033 2.88016 R10 2.68915 0.00001 -0.00012 0.00021 0.00009 2.68924 R11 2.06043 0.00008 -0.00024 0.00076 0.00053 2.06096 R12 2.06277 0.00005 -0.00024 0.00068 0.00044 2.06320 R13 2.87704 -0.00010 -0.00034 0.00044 0.00010 2.87714 R14 2.05702 0.00006 -0.00022 0.00066 0.00044 2.05746 R15 2.06132 0.00005 -0.00024 0.00067 0.00043 2.06174 R16 2.05831 0.00005 -0.00023 0.00064 0.00042 2.05873 R17 2.05609 0.00005 -0.00024 0.00068 0.00043 2.05652 R18 2.05956 0.00005 -0.00021 0.00061 0.00039 2.05996 R19 2.05596 0.00013 -0.00022 0.00081 0.00059 2.05655 R20 2.44930 0.00058 -0.00043 0.00174 0.00131 2.45061 R21 2.68293 0.00023 -0.00012 0.00074 0.00061 2.68354 R22 1.82404 0.00027 -0.00040 0.00142 0.00102 1.82506 A1 1.89882 0.00005 0.00006 -0.00001 0.00006 1.89888 A2 1.90840 0.00002 0.00013 -0.00020 -0.00007 1.90833 A3 1.93288 -0.00006 -0.00004 -0.00032 -0.00035 1.93252 A4 1.89054 0.00005 0.00000 0.00043 0.00043 1.89097 A5 1.91627 -0.00008 -0.00012 -0.00013 -0.00025 1.91602 A6 1.91633 0.00003 -0.00003 0.00023 0.00020 1.91653 A7 1.97674 -0.00012 0.00002 -0.00044 -0.00042 1.97632 A8 1.97004 0.00001 -0.00002 -0.00031 -0.00033 1.96971 A9 1.88295 0.00012 0.00001 0.00111 0.00113 1.88407 A10 1.96024 0.00007 0.00003 -0.00009 -0.00005 1.96019 A11 1.78258 0.00010 0.00028 0.00003 0.00031 1.78288 A12 1.87698 -0.00017 -0.00032 -0.00018 -0.00050 1.87649 A13 1.89448 0.00007 0.00003 0.00044 0.00047 1.89495 A14 1.98034 -0.00031 0.00008 -0.00175 -0.00167 1.97867 A15 1.93607 0.00023 0.00029 -0.00023 0.00006 1.93613 A16 1.91761 0.00010 -0.00020 0.00081 0.00061 1.91823 A17 1.87890 -0.00004 -0.00029 0.00134 0.00106 1.87995 A18 1.85387 -0.00004 0.00006 -0.00046 -0.00040 1.85347 A19 1.90687 0.00002 0.00018 -0.00033 -0.00015 1.90672 A20 1.89249 0.00002 -0.00010 0.00005 -0.00005 1.89244 A21 1.95829 -0.00011 -0.00001 -0.00053 -0.00054 1.95775 A22 1.86497 -0.00001 0.00007 0.00000 0.00007 1.86504 A23 1.91913 0.00005 -0.00008 0.00058 0.00050 1.91963 A24 1.91953 0.00004 -0.00005 0.00024 0.00019 1.91973 A25 1.93262 -0.00001 -0.00010 0.00016 0.00006 1.93268 A26 1.93658 0.00001 -0.00012 0.00035 0.00023 1.93681 A27 1.93353 -0.00006 0.00009 -0.00061 -0.00052 1.93301 A28 1.88580 0.00001 0.00003 0.00009 0.00011 1.88592 A29 1.88950 0.00003 0.00006 -0.00003 0.00003 1.88953 A30 1.88403 0.00003 0.00005 0.00005 0.00010 1.88413 A31 1.92659 -0.00005 -0.00013 0.00004 -0.00009 1.92650 A32 1.93915 0.00000 -0.00005 0.00010 0.00005 1.93920 A33 1.91225 -0.00006 0.00005 -0.00050 -0.00046 1.91180 A34 1.89822 0.00004 0.00005 0.00015 0.00020 1.89842 A35 1.88704 0.00006 0.00000 0.00032 0.00032 1.88737 A36 1.89961 0.00003 0.00008 -0.00010 -0.00001 1.89960 A37 1.98724 -0.00029 0.00040 -0.00203 -0.00163 1.98561 A38 1.92245 0.00021 0.00065 -0.00101 -0.00037 1.92209 A39 1.78472 0.00002 0.00065 -0.00163 -0.00098 1.78374 D1 0.86600 0.00005 -0.00006 0.00244 0.00238 0.86839 D2 3.11820 0.00004 -0.00001 0.00165 0.00164 3.11983 D3 -1.09363 -0.00009 -0.00041 0.00197 0.00156 -1.09207 D4 -1.23125 0.00007 -0.00003 0.00273 0.00270 -1.22855 D5 1.02095 0.00007 0.00001 0.00194 0.00195 1.02290 D6 3.09230 -0.00006 -0.00039 0.00226 0.00188 3.09418 D7 2.97523 0.00005 0.00006 0.00214 0.00220 2.97744 D8 -1.05576 0.00004 0.00010 0.00135 0.00145 -1.05430 D9 1.01560 -0.00009 -0.00030 0.00168 0.00138 1.01698 D10 -3.10247 -0.00011 -0.00048 0.00139 0.00091 -3.10156 D11 1.04366 -0.00008 -0.00030 0.00121 0.00091 1.04458 D12 -1.04153 0.00002 -0.00064 0.00317 0.00252 -1.03901 D13 0.92352 -0.00007 -0.00050 0.00229 0.00180 0.92532 D14 -1.21353 -0.00005 -0.00032 0.00212 0.00180 -1.21174 D15 2.98446 0.00005 -0.00066 0.00407 0.00341 2.98787 D16 -1.08238 0.00004 -0.00029 0.00252 0.00223 -1.08016 D17 3.06375 0.00006 -0.00012 0.00234 0.00223 3.06598 D18 0.97856 0.00016 -0.00046 0.00430 0.00384 0.98239 D19 -0.99868 0.00006 -0.00017 0.00260 0.00243 -0.99625 D20 -3.10604 0.00005 -0.00012 0.00232 0.00221 -3.10384 D21 1.07753 0.00006 -0.00022 0.00271 0.00249 1.08002 D22 1.26199 -0.00004 -0.00013 0.00164 0.00150 1.26349 D23 -0.84538 -0.00005 -0.00008 0.00136 0.00128 -0.84410 D24 -2.94499 -0.00004 -0.00018 0.00175 0.00156 -2.94343 D25 -3.07350 0.00002 0.00003 0.00153 0.00156 -3.07194 D26 1.10232 0.00001 0.00009 0.00125 0.00134 1.10366 D27 -0.99730 0.00002 -0.00001 0.00164 0.00162 -0.99567 D28 -1.04836 -0.00011 -0.00217 -0.02888 -0.03105 -1.07941 D29 -3.13562 -0.00008 -0.00233 -0.02888 -0.03121 3.11636 D30 1.08151 -0.00013 -0.00237 -0.02872 -0.03109 1.05042 D31 0.80226 -0.00003 0.00025 0.00101 0.00126 0.80352 D32 -1.22432 -0.00004 0.00013 0.00116 0.00129 -1.22303 D33 2.93529 -0.00003 0.00027 0.00116 0.00143 2.93672 D34 -1.32193 0.00001 0.00030 0.00107 0.00137 -1.32056 D35 2.93468 0.00001 0.00018 0.00121 0.00139 2.93607 D36 0.81110 0.00002 0.00032 0.00121 0.00154 0.81264 D37 2.93381 0.00004 0.00070 -0.00067 0.00004 2.93384 D38 0.90723 0.00003 0.00058 -0.00052 0.00006 0.90729 D39 -1.21634 0.00004 0.00072 -0.00052 0.00020 -1.21614 D40 -1.63539 -0.00020 -0.00082 0.00121 0.00039 -1.63500 D41 0.43499 0.00000 -0.00080 0.00244 0.00163 0.43662 D42 2.48835 0.00007 -0.00114 0.00380 0.00267 2.49102 D43 0.99552 0.00000 -0.00006 -0.00055 -0.00061 0.99491 D44 -1.09854 -0.00001 0.00005 -0.00099 -0.00094 -1.09948 D45 3.09222 -0.00001 0.00001 -0.00088 -0.00087 3.09135 D46 3.12158 -0.00001 0.00011 -0.00093 -0.00082 3.12076 D47 1.02752 -0.00002 0.00022 -0.00137 -0.00115 1.02637 D48 -1.06491 -0.00002 0.00017 -0.00126 -0.00108 -1.06599 D49 -1.11251 0.00003 0.00011 -0.00043 -0.00032 -1.11283 D50 3.07661 0.00001 0.00022 -0.00087 -0.00065 3.07596 D51 0.98419 0.00002 0.00018 -0.00076 -0.00058 0.98360 D52 1.41905 0.00006 0.00444 0.00652 0.01096 1.43001 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.061317 0.001800 NO RMS Displacement 0.007523 0.001200 NO Predicted change in Energy=-8.022188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.742334 -0.066350 2.130195 2 6 0 -1.025682 -0.882273 1.467541 3 1 0 -0.457846 -1.770253 1.741586 4 1 0 -2.084117 -1.099559 1.595700 5 6 0 -0.746735 -0.520826 0.021727 6 6 0 0.676492 0.023291 -0.204950 7 1 0 0.781143 0.296354 -1.258000 8 6 0 1.770339 -0.963203 0.186523 9 1 0 1.526995 -1.947696 -0.214718 10 1 0 1.777033 -1.057391 1.274232 11 6 0 3.142551 -0.524972 -0.306468 12 1 0 3.388973 0.466378 0.070231 13 1 0 3.172916 -0.489692 -1.396503 14 1 0 3.912809 -1.218707 0.028635 15 6 0 -1.096762 -1.638642 -0.943478 16 1 0 -0.555208 -2.546388 -0.684557 17 1 0 -0.850046 -1.363428 -1.968986 18 1 0 -2.162409 -1.851075 -0.883319 19 8 0 -1.590137 0.653133 -0.328162 20 8 0 -2.863936 0.426132 -0.240903 21 8 0 0.902419 1.194854 0.570660 22 8 0 0.612593 2.353195 -0.198004 23 1 0 -0.347473 2.417962 -0.115494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088636 0.000000 3 H 1.770659 1.089058 0.000000 4 H 1.775834 1.088082 1.765183 0.000000 5 C 2.156897 1.516190 2.145329 2.144974 0.000000 6 C 2.733863 2.552385 2.879674 3.481968 1.540462 7 H 3.732613 3.475967 3.847528 4.278071 2.154042 8 C 3.300868 3.076571 2.834494 4.106240 2.560960 9 H 3.766687 3.237481 2.792526 4.127600 2.694756 10 H 2.839375 2.814827 2.391919 3.874739 2.868114 11 C 4.608687 4.544111 4.325287 5.591642 3.903111 12 H 4.647037 4.822916 4.753311 5.893551 4.252177 13 H 5.286397 5.097558 4.966877 6.079607 4.168454 14 H 5.235918 5.154836 4.726630 6.199437 4.711522 15 C 3.470617 2.527876 2.763169 2.777212 1.517778 16 H 3.756119 2.760824 2.549124 3.103297 2.153699 17 H 4.300848 3.474489 3.753354 3.781474 2.164159 18 H 3.779301 2.785186 3.130845 2.591610 2.143082 19 O 2.698137 2.429121 3.382120 2.648998 1.487256 20 O 3.219603 2.830173 3.813612 2.511764 2.334148 21 O 2.593838 2.972612 3.466012 3.903131 2.442252 22 O 3.620848 3.990770 4.680884 4.734040 3.186857 23 H 3.372068 3.722569 4.582801 4.279845 2.968959 6 7 8 9 10 6 C 0.000000 7 H 1.092899 0.000000 8 C 1.524114 2.156766 0.000000 9 H 2.146682 2.584666 1.090614 0.000000 10 H 2.137065 3.039181 1.091800 1.752750 0.000000 11 C 2.528309 2.675115 1.522515 2.154666 2.155625 12 H 2.762174 2.931533 2.162684 3.062011 2.523855 13 H 2.813376 2.521434 2.167350 2.496287 3.066528 14 H 3.474316 3.709201 2.163421 2.506542 2.477715 15 C 2.540054 2.714712 3.154899 2.740567 3.676246 16 H 2.889698 3.193094 2.945068 2.216923 3.390179 17 H 2.713877 2.433342 3.416550 3.011503 4.184933 18 H 3.468831 3.662832 4.171257 3.750742 4.561158 19 O 2.355736 2.571937 3.764338 4.061243 4.102609 20 O 3.563454 3.786546 4.856897 4.991595 5.102458 21 O 1.423086 2.041080 2.357552 3.298869 2.516460 22 O 2.330791 2.320042 3.533657 4.397054 3.893007 23 H 2.605946 2.660885 4.001077 4.752099 4.303829 11 12 13 14 15 11 C 0.000000 12 H 1.088761 0.000000 13 H 1.091028 1.764102 0.000000 14 H 1.089431 1.765119 1.763497 0.000000 15 C 4.429201 5.057720 4.444712 5.120268 0.000000 16 H 4.231134 5.020261 4.316917 4.715353 1.088266 17 H 4.405429 5.047363 4.156366 5.166838 1.090081 18 H 5.498537 6.090787 5.530137 6.175744 1.088279 19 O 4.877165 4.998514 5.013390 5.823531 2.423688 20 O 6.081677 6.260775 6.214317 6.978712 2.807100 21 O 2.957253 2.638951 3.444210 3.896347 3.783918 22 O 3.833575 3.367539 4.009197 4.868396 4.405950 23 H 4.569201 4.219503 4.742211 5.603226 4.207496 16 17 18 19 20 16 H 0.000000 17 H 1.770898 0.000000 18 H 1.762402 1.771657 0.000000 19 O 3.381572 2.703064 2.628070 0.000000 20 O 3.789845 3.200710 2.467896 1.296807 0.000000 21 O 4.206796 4.008209 4.559047 2.704474 3.928741 22 O 5.060277 4.369094 5.083914 2.785530 3.975132 23 H 5.001175 4.241098 4.701938 2.168885 3.211807 21 22 23 21 O 0.000000 22 O 1.420070 0.000000 23 H 1.878572 0.965779 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 -0.739579 -0.043419 2.131476 2 6 0 -1.025238 -0.864973 1.476820 3 1 0 -0.457628 -1.751017 1.757516 4 1 0 -2.083584 -1.080058 1.609351 5 6 0 -0.749272 -0.516782 0.027185 6 6 0 0.673953 0.023880 -0.207627 7 1 0 0.776442 0.287385 -1.263321 8 6 0 1.767747 -0.960139 0.190169 9 1 0 1.522532 -1.947952 -0.201664 10 1 0 1.776855 -1.044576 1.278661 11 6 0 3.139242 -0.527698 -0.309879 12 1 0 3.387486 0.466747 0.057345 13 1 0 3.167132 -0.502225 -1.400253 14 1 0 3.909601 -1.219158 0.029666 15 6 0 -1.102597 -1.642864 -0.927147 16 1 0 -0.561323 -2.548783 -0.661337 17 1 0 -0.857978 -1.377101 -1.955646 18 1 0 -2.168307 -1.853700 -0.862641 19 8 0 -1.592346 0.654821 -0.331285 20 8 0 -2.866159 0.429866 -0.239072 21 8 0 0.902794 1.202129 0.556922 22 8 0 0.612315 2.353815 -0.221436 23 1 0 -0.347496 2.420263 -0.137309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8277195 0.9954232 0.7786778 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 614.2967544716 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 = 614.2807391140 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.46D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000338 -0.000709 0.000793 Ang= 0.13 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) = -537.183421410 A.U. after 14 cycles NFock= 14 Conv=0.93D-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 -0.000024148 -0.000073642 -0.000051245 2 6 -0.000080530 0.000131708 -0.000019097 3 1 -0.000083730 0.000086775 -0.000030690 4 1 -0.000003707 0.000012607 -0.000050476 5 6 -0.000107686 0.000040352 -0.000514057 6 6 0.000011197 -0.000082971 0.000149302 7 1 -0.000011438 -0.000004730 0.000153838 8 6 0.000070623 -0.000000451 -0.000003839 9 1 0.000061613 0.000124451 0.000031850 10 1 0.000036585 0.000025361 -0.000110618 11 6 0.000030270 -0.000039926 0.000019329 12 1 -0.000037941 -0.000090292 -0.000024930 13 1 -0.000023266 -0.000011943 0.000107241 14 1 -0.000041171 0.000063745 -0.000034664 15 6 0.000022323 -0.000223063 0.000056558 16 1 -0.000047647 0.000119384 -0.000007568 17 1 -0.000000740 -0.000005067 0.000083012 18 1 0.000213221 0.000013913 -0.000033731 19 8 -0.000072688 -0.000353646 0.000225952 20 8 -0.000042816 0.000198803 0.000235934 21 8 0.000129987 -0.000079080 -0.000178221 22 8 -0.000345274 0.000077515 0.000153964 23 1 0.000346966 0.000070198 -0.000157844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514057 RMS 0.000132404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353393 RMS 0.000113991 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= 4.63D-06 DEPred=-8.02D-06 R=-5.78D-01 Trust test=-5.78D-01 RLast= 5.64D-02 DXMaxT set to 2.15D-01 ITU= -1 1 0 0 1 0 Eigenvalues --- 0.00235 0.00294 0.00328 0.00396 0.00426 Eigenvalues --- 0.00706 0.00974 0.02048 0.03539 0.03666 Eigenvalues --- 0.04076 0.04796 0.04818 0.05521 0.05535 Eigenvalues --- 0.05580 0.05660 0.05759 0.05788 0.06732 Eigenvalues --- 0.07740 0.08261 0.08279 0.12134 0.15850 Eigenvalues --- 0.15914 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16069 0.16406 0.16716 Eigenvalues --- 0.17573 0.19072 0.21317 0.21861 0.24056 Eigenvalues --- 0.24487 0.26752 0.29006 0.29329 0.29828 Eigenvalues --- 0.30054 0.31481 0.33994 0.34015 0.34049 Eigenvalues --- 0.34120 0.34141 0.34205 0.34282 0.34324 Eigenvalues --- 0.34347 0.34377 0.34547 0.35295 0.39689 Eigenvalues --- 0.41937 0.49330 0.58027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.96087258D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37611 0.60410 0.02159 -0.00179 Iteration 1 RMS(Cart)= 0.00579842 RMS(Int)= 0.00004954 Iteration 2 RMS(Cart)= 0.00004875 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05722 -0.00009 -0.00027 0.00019 -0.00007 2.05715 R2 2.05802 -0.00012 -0.00029 0.00019 -0.00010 2.05792 R3 2.05618 0.00000 -0.00026 0.00027 0.00000 2.05618 R4 2.86518 -0.00015 -0.00018 0.00000 -0.00018 2.86500 R5 2.91105 0.00021 0.00004 0.00027 0.00032 2.91137 R6 2.86819 -0.00004 -0.00008 -0.00001 -0.00009 2.86809 R7 2.81051 -0.00017 0.00054 -0.00109 -0.00054 2.80996 R8 2.06528 -0.00015 -0.00035 0.00026 -0.00009 2.06519 R9 2.88016 0.00002 0.00020 -0.00030 -0.00010 2.88006 R10 2.68924 -0.00002 -0.00008 -0.00001 -0.00009 2.68916 R11 2.06096 -0.00014 -0.00036 0.00025 -0.00010 2.06086 R12 2.06320 -0.00011 -0.00029 0.00020 -0.00009 2.06311 R13 2.87714 -0.00011 -0.00008 -0.00012 -0.00020 2.87694 R14 2.05746 -0.00010 -0.00029 0.00023 -0.00007 2.05739 R15 2.06174 -0.00011 -0.00029 0.00020 -0.00009 2.06166 R16 2.05873 -0.00008 -0.00028 0.00022 -0.00006 2.05867 R17 2.05652 -0.00013 -0.00030 0.00018 -0.00011 2.05641 R18 2.05996 -0.00008 -0.00027 0.00021 -0.00006 2.05990 R19 2.05655 -0.00021 -0.00039 0.00024 -0.00014 2.05640 R20 2.45061 0.00002 -0.00089 0.00097 0.00009 2.45070 R21 2.68354 0.00012 -0.00044 0.00050 0.00006 2.68360 R22 1.82506 -0.00035 -0.00069 0.00054 -0.00014 1.82492 A1 1.89888 0.00000 -0.00004 0.00012 0.00008 1.89896 A2 1.90833 0.00002 0.00005 -0.00001 0.00004 1.90837 A3 1.93252 0.00003 0.00022 -0.00023 -0.00001 1.93252 A4 1.89097 0.00002 -0.00027 0.00035 0.00008 1.89105 A5 1.91602 0.00002 0.00015 -0.00018 -0.00004 1.91598 A6 1.91653 -0.00009 -0.00012 -0.00003 -0.00015 1.91638 A7 1.97632 0.00014 0.00025 -0.00031 -0.00006 1.97626 A8 1.96971 0.00001 0.00018 -0.00046 -0.00027 1.96944 A9 1.88407 -0.00033 -0.00069 -0.00013 -0.00082 1.88325 A10 1.96019 -0.00018 0.00003 -0.00015 -0.00012 1.96007 A11 1.78288 0.00010 -0.00011 0.00078 0.00067 1.78356 A12 1.87649 0.00026 0.00026 0.00044 0.00070 1.87719 A13 1.89495 -0.00003 -0.00029 0.00034 0.00006 1.89500 A14 1.97867 0.00004 0.00105 -0.00120 -0.00015 1.97852 A15 1.93613 0.00017 0.00005 0.00061 0.00066 1.93679 A16 1.91823 0.00000 -0.00043 0.00030 -0.00013 1.91810 A17 1.87995 -0.00005 -0.00069 0.00049 -0.00020 1.87975 A18 1.85347 -0.00013 0.00023 -0.00047 -0.00025 1.85323 A19 1.90672 0.00000 0.00011 -0.00001 0.00010 1.90683 A20 1.89244 0.00000 0.00002 -0.00003 -0.00001 1.89243 A21 1.95775 0.00004 0.00035 -0.00041 -0.00006 1.95769 A22 1.86504 0.00002 -0.00004 0.00013 0.00009 1.86513 A23 1.91963 -0.00003 -0.00032 0.00032 -0.00001 1.91962 A24 1.91973 -0.00004 -0.00013 0.00002 -0.00010 1.91962 A25 1.93268 -0.00003 -0.00005 -0.00003 -0.00008 1.93260 A26 1.93681 -0.00003 -0.00015 0.00009 -0.00006 1.93675 A27 1.93301 0.00004 0.00035 -0.00029 0.00005 1.93306 A28 1.88592 0.00002 -0.00007 0.00011 0.00004 1.88596 A29 1.88953 0.00000 -0.00002 0.00003 0.00001 1.88954 A30 1.88413 0.00000 -0.00006 0.00010 0.00004 1.88416 A31 1.92650 -0.00005 0.00006 -0.00022 -0.00017 1.92634 A32 1.93920 -0.00003 -0.00003 -0.00004 -0.00007 1.93912 A33 1.91180 0.00007 0.00029 -0.00020 0.00009 1.91189 A34 1.89842 0.00003 -0.00012 0.00017 0.00005 1.89847 A35 1.88737 0.00000 -0.00021 0.00027 0.00006 1.88742 A36 1.89960 0.00000 0.00001 0.00003 0.00004 1.89964 A37 1.98561 0.00031 0.00109 -0.00078 0.00031 1.98592 A38 1.92209 0.00025 0.00033 0.00028 0.00061 1.92269 A39 1.78374 0.00027 0.00072 0.00002 0.00074 1.78449 D1 0.86839 0.00004 -0.00146 0.00173 0.00027 0.86865 D2 3.11983 -0.00007 -0.00103 0.00083 -0.00020 3.11964 D3 -1.09207 0.00004 -0.00105 0.00102 -0.00003 -1.09210 D4 -1.22855 0.00002 -0.00165 0.00185 0.00020 -1.22835 D5 1.02290 -0.00010 -0.00122 0.00095 -0.00027 1.02263 D6 3.09418 0.00002 -0.00124 0.00114 -0.00010 3.09408 D7 2.97744 0.00003 -0.00133 0.00155 0.00022 2.97765 D8 -1.05430 -0.00008 -0.00090 0.00065 -0.00025 -1.05455 D9 1.01698 0.00003 -0.00092 0.00084 -0.00008 1.01690 D10 -3.10156 0.00006 -0.00071 -0.00213 -0.00283 -3.10439 D11 1.04458 0.00005 -0.00066 -0.00195 -0.00261 1.04196 D12 -1.03901 0.00008 -0.00170 -0.00096 -0.00266 -1.04167 D13 0.92532 0.00008 -0.00121 -0.00108 -0.00230 0.92302 D14 -1.21174 0.00007 -0.00117 -0.00091 -0.00207 -1.21381 D15 2.98787 0.00009 -0.00221 0.00009 -0.00212 2.98574 D16 -1.08016 -0.00021 -0.00147 -0.00196 -0.00343 -1.08359 D17 3.06598 -0.00022 -0.00142 -0.00179 -0.00321 3.06277 D18 0.98239 -0.00019 -0.00247 -0.00079 -0.00326 0.97913 D19 -0.99625 -0.00011 -0.00150 0.00191 0.00042 -0.99583 D20 -3.10384 -0.00008 -0.00136 0.00187 0.00051 -3.10332 D21 1.08002 -0.00010 -0.00154 0.00199 0.00045 1.08047 D22 1.26349 -0.00005 -0.00096 0.00095 -0.00001 1.26348 D23 -0.84410 -0.00003 -0.00082 0.00091 0.00009 -0.84401 D24 -2.94343 -0.00005 -0.00100 0.00102 0.00002 -2.94340 D25 -3.07194 0.00013 -0.00092 0.00205 0.00113 -3.07081 D26 1.10366 0.00015 -0.00078 0.00201 0.00123 1.10489 D27 -0.99567 0.00014 -0.00097 0.00213 0.00116 -0.99451 D28 -1.07941 0.00024 0.01889 0.00376 0.02265 -1.05676 D29 3.11636 0.00018 0.01895 0.00378 0.02273 3.13910 D30 1.05042 0.00022 0.01886 0.00340 0.02226 1.07268 D31 0.80352 -0.00004 -0.00080 0.00101 0.00021 0.80373 D32 -1.22303 -0.00006 -0.00082 0.00087 0.00005 -1.22298 D33 2.93672 -0.00005 -0.00090 0.00113 0.00023 2.93695 D34 -1.32056 -0.00002 -0.00084 0.00117 0.00033 -1.32023 D35 2.93607 -0.00005 -0.00086 0.00104 0.00018 2.93625 D36 0.81264 -0.00003 -0.00094 0.00130 0.00035 0.81299 D37 2.93384 0.00010 0.00006 0.00070 0.00077 2.93461 D38 0.90729 0.00008 0.00004 0.00057 0.00061 0.90790 D39 -1.21614 0.00009 -0.00004 0.00083 0.00079 -1.21535 D40 -1.63500 -0.00009 -0.00066 -0.00244 -0.00309 -1.63810 D41 0.43662 -0.00006 -0.00140 -0.00137 -0.00277 0.43385 D42 2.49102 -0.00015 -0.00213 -0.00102 -0.00315 2.48787 D43 0.99491 -0.00001 0.00037 -0.00064 -0.00027 0.99465 D44 -1.09948 0.00000 0.00060 -0.00082 -0.00023 -1.09971 D45 3.09135 0.00000 0.00055 -0.00082 -0.00027 3.09108 D46 3.12076 0.00000 0.00052 -0.00071 -0.00018 3.12058 D47 1.02637 0.00001 0.00075 -0.00089 -0.00014 1.02623 D48 -1.06599 0.00001 0.00070 -0.00088 -0.00018 -1.06617 D49 -1.11283 -0.00001 0.00020 -0.00035 -0.00014 -1.11297 D50 3.07596 0.00000 0.00042 -0.00053 -0.00010 3.07586 D51 0.98360 -0.00001 0.00037 -0.00052 -0.00014 0.98346 D52 1.43001 -0.00009 -0.00752 0.00592 -0.00160 1.42842 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.049726 0.001800 NO RMS Displacement 0.005795 0.001200 NO Predicted change in Energy=-9.233978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.743201 -0.069323 2.128811 2 6 0 -1.026153 -0.884670 1.465342 3 1 0 -0.458027 -1.772686 1.738455 4 1 0 -2.084542 -1.102453 1.593063 5 6 0 -0.747285 -0.521668 0.020005 6 6 0 0.676022 0.022980 -0.206032 7 1 0 0.781681 0.294489 -1.259332 8 6 0 1.769827 -0.962513 0.187874 9 1 0 1.527508 -1.947587 -0.212415 10 1 0 1.775391 -1.055277 1.275664 11 6 0 3.142286 -0.524179 -0.304012 12 1 0 3.387566 0.467818 0.071624 13 1 0 3.173889 -0.490391 -1.394013 14 1 0 3.912566 -1.216926 0.032974 15 6 0 -1.096634 -1.638954 -0.945980 16 1 0 -0.554824 -2.546553 -0.687332 17 1 0 -0.849569 -1.362991 -1.971171 18 1 0 -2.162152 -1.851802 -0.886388 19 8 0 -1.591489 0.652039 -0.327566 20 8 0 -2.864606 0.432411 -0.214589 21 8 0 0.901395 1.195756 0.567819 22 8 0 0.616105 2.353480 -0.203523 23 1 0 -0.344175 2.419842 -0.125791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088597 0.000000 3 H 1.770635 1.089005 0.000000 4 H 1.775832 1.088085 1.765192 0.000000 5 C 2.156779 1.516093 2.145178 2.144780 0.000000 6 C 2.733899 2.552395 2.879499 3.481962 1.540629 7 H 3.733248 3.475994 3.846664 4.278183 2.154195 8 C 3.298535 3.074978 2.832669 4.104912 2.560933 9 H 3.763686 3.235096 2.789056 4.125640 2.694801 10 H 2.836066 2.813136 2.391026 3.873248 2.867981 11 C 4.606791 4.542736 4.323505 5.590440 3.903044 12 H 4.645834 4.822095 4.752554 5.892750 4.251911 13 H 5.284996 5.096246 4.964620 6.078515 4.168457 14 H 5.233134 5.152963 4.724365 6.197765 4.711451 15 C 3.470302 2.527526 2.762589 2.776785 1.517729 16 H 3.755372 2.760075 2.548074 3.102525 2.153492 17 H 4.300552 3.474133 3.752664 3.781112 2.164040 18 H 3.779164 2.785045 3.130512 2.591375 2.143048 19 O 2.696988 2.428085 3.381194 2.647671 1.486968 20 O 3.200566 2.817229 3.803742 2.496380 2.334169 21 O 2.596501 2.974754 3.468439 3.904960 2.442906 22 O 3.627323 3.995965 4.685113 4.739693 3.189870 23 H 3.382070 3.730496 4.589735 4.288345 2.972580 6 7 8 9 10 6 C 0.000000 7 H 1.092851 0.000000 8 C 1.524063 2.156593 0.000000 9 H 2.146673 2.584415 1.090560 0.000000 10 H 2.136978 3.039003 1.091753 1.752725 0.000000 11 C 2.528129 2.674940 1.522410 2.154528 2.155422 12 H 2.761783 2.931233 2.162508 3.061810 2.523617 13 H 2.813217 2.521276 2.167177 2.496030 3.066279 14 H 3.474149 3.709026 2.163343 2.506508 2.477484 15 C 2.540051 2.713754 3.155914 2.742170 3.677623 16 H 2.889487 3.191387 2.946043 2.218200 3.392221 17 H 2.713680 2.432064 3.418054 3.014212 4.186532 18 H 3.468851 3.662214 4.171970 3.751934 4.562146 19 O 2.356288 2.574484 3.764426 4.061953 4.101360 20 O 3.564232 3.795513 4.856517 4.995504 5.095453 21 O 1.423040 2.040857 2.357257 3.298695 2.516360 22 O 2.331271 2.319826 3.532715 4.396580 3.892501 23 H 2.606183 2.658870 4.000964 4.752382 4.305008 11 12 13 14 15 11 C 0.000000 12 H 1.088725 0.000000 13 H 1.090982 1.764062 0.000000 14 H 1.089400 1.765073 1.763459 0.000000 15 C 4.429818 5.057871 4.444918 5.121381 0.000000 16 H 4.231496 5.020447 4.316307 4.716389 1.088207 17 H 4.406578 5.047593 4.157254 5.168739 1.090052 18 H 5.498983 6.090797 5.530322 6.176609 1.088203 19 O 4.877772 4.998428 5.015105 5.823886 2.424039 20 O 6.083239 6.258820 6.221416 6.979374 2.819788 21 O 2.956325 2.637642 3.443270 3.895414 3.784083 22 O 3.830484 3.363395 4.005886 4.865223 4.407294 23 H 4.566665 4.216072 4.738630 5.600994 4.208649 16 17 18 19 20 16 H 0.000000 17 H 1.770858 0.000000 18 H 1.762330 1.771600 0.000000 19 O 3.381582 2.704114 2.628147 0.000000 20 O 3.799053 3.220158 2.482414 1.296853 0.000000 21 O 4.207238 4.007435 4.559347 2.704036 3.921430 22 O 5.061173 4.368631 5.086198 2.789938 3.975673 23 H 5.002477 4.239183 4.704305 2.172931 3.210971 21 22 23 21 O 0.000000 22 O 1.420100 0.000000 23 H 1.879076 0.965704 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 -0.745890 -0.048522 2.126781 2 6 0 -1.029434 -0.868993 1.469914 3 1 0 -0.462246 -1.755294 1.750450 4 1 0 -2.088070 -1.084705 1.599090 5 6 0 -0.749788 -0.518087 0.021742 6 6 0 0.674112 0.023323 -0.208308 7 1 0 0.780344 0.286110 -1.263760 8 6 0 1.766848 -0.959970 0.193973 9 1 0 1.523696 -1.948050 -0.198323 10 1 0 1.772001 -1.043844 1.282487 11 6 0 3.139874 -0.526994 -0.301063 12 1 0 3.386002 0.467804 0.066526 13 1 0 3.171833 -0.502148 -1.391294 14 1 0 3.909386 -1.217705 0.041808 15 6 0 -1.099930 -1.642896 -0.935183 16 1 0 -0.559073 -2.548872 -0.668959 17 1 0 -0.852296 -1.375562 -1.962521 18 1 0 -2.165671 -1.854223 -0.874176 19 8 0 -1.592755 0.653552 -0.335668 20 8 0 -2.866116 0.436080 -0.221286 21 8 0 0.900388 1.202168 0.555999 22 8 0 0.616444 2.353822 -0.224869 23 1 0 -0.343794 2.421742 -0.147973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8279874 0.9956577 0.7783527 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 614.2769373004 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 = 614.2609196094 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.46D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000428 0.000460 0.000158 Ang= -0.07 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) = -537.183429922 A.U. after 14 cycles NFock= 14 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 -0.000015573 -0.000042458 -0.000034742 2 6 -0.000004797 -0.000068061 0.000063080 3 1 -0.000059561 0.000070363 -0.000010261 4 1 0.000094329 0.000017457 -0.000013594 5 6 -0.000115022 0.000165447 -0.000016419 6 6 -0.000016423 -0.000025843 0.000031978 7 1 -0.000007267 0.000008856 0.000109383 8 6 0.000067915 -0.000026305 -0.000015823 9 1 0.000044770 0.000073141 0.000026229 10 1 0.000022125 0.000020266 -0.000090344 11 6 0.000047562 -0.000036118 0.000001931 12 1 -0.000027083 -0.000071004 -0.000021331 13 1 -0.000009261 -0.000006738 0.000074702 14 1 -0.000028470 0.000048808 -0.000029846 15 6 -0.000008229 -0.000026397 -0.000036047 16 1 -0.000049458 0.000066336 -0.000015704 17 1 -0.000012477 -0.000021501 0.000056429 18 1 0.000071542 0.000015949 0.000001501 19 8 0.000019363 -0.000161481 0.000044732 20 8 0.000016925 0.000051908 -0.000044334 21 8 -0.000008283 -0.000025259 -0.000080832 22 8 -0.000275281 -0.000026636 0.000042850 23 1 0.000252652 -0.000000730 -0.000043537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275281 RMS 0.000069166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254125 RMS 0.000047997 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= -8.51D-06 DEPred=-9.23D-06 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 3.6130D-01 1.2131D-01 Trust test= 9.22D-01 RLast= 4.04D-02 DXMaxT set to 2.15D-01 ITU= 1 -1 1 0 0 1 0 Eigenvalues --- 0.00235 0.00296 0.00328 0.00389 0.00428 Eigenvalues --- 0.00802 0.00998 0.02080 0.03512 0.03611 Eigenvalues --- 0.04084 0.04814 0.05094 0.05530 0.05537 Eigenvalues --- 0.05579 0.05658 0.05764 0.05794 0.06740 Eigenvalues --- 0.08079 0.08264 0.08337 0.12147 0.15776 Eigenvalues --- 0.15965 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16018 0.16165 0.16326 0.16804 Eigenvalues --- 0.17797 0.19117 0.21564 0.22223 0.22719 Eigenvalues --- 0.26546 0.26931 0.29282 0.29541 0.29831 Eigenvalues --- 0.30952 0.33690 0.34006 0.34033 0.34048 Eigenvalues --- 0.34141 0.34178 0.34276 0.34312 0.34331 Eigenvalues --- 0.34362 0.34542 0.34734 0.35930 0.39231 Eigenvalues --- 0.41467 0.52784 0.56328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.65521049D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.64551 0.11828 0.18521 0.03991 0.01109 Iteration 1 RMS(Cart)= 0.00102214 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05715 -0.00006 -0.00013 -0.00001 -0.00014 2.05701 R2 2.05792 -0.00009 -0.00014 -0.00008 -0.00021 2.05771 R3 2.05618 -0.00010 -0.00016 -0.00005 -0.00021 2.05597 R4 2.86500 0.00001 -0.00009 0.00005 -0.00004 2.86496 R5 2.91137 0.00003 -0.00010 0.00014 0.00005 2.91141 R6 2.86809 -0.00003 -0.00009 -0.00001 -0.00011 2.86799 R7 2.80996 -0.00011 0.00036 -0.00068 -0.00032 2.80964 R8 2.06519 -0.00010 -0.00016 -0.00007 -0.00024 2.06495 R9 2.88006 0.00007 0.00006 0.00006 0.00012 2.88018 R10 2.68916 -0.00009 -0.00004 -0.00017 -0.00021 2.68894 R11 2.06086 -0.00009 -0.00016 -0.00004 -0.00021 2.06065 R12 2.06311 -0.00009 -0.00014 -0.00007 -0.00021 2.06290 R13 2.87694 -0.00004 -0.00004 -0.00011 -0.00015 2.87679 R14 2.05739 -0.00008 -0.00014 -0.00004 -0.00018 2.05721 R15 2.06166 -0.00008 -0.00014 -0.00004 -0.00018 2.06147 R16 2.05867 -0.00006 -0.00014 -0.00001 -0.00015 2.05851 R17 2.05641 -0.00008 -0.00014 -0.00006 -0.00020 2.05621 R18 2.05990 -0.00006 -0.00014 -0.00001 -0.00015 2.05975 R19 2.05640 -0.00007 -0.00015 -0.00004 -0.00019 2.05622 R20 2.45070 -0.00003 -0.00049 0.00037 -0.00012 2.45058 R21 2.68360 -0.00002 -0.00025 0.00012 -0.00013 2.68347 R22 1.82492 -0.00025 -0.00032 -0.00008 -0.00040 1.82452 A1 1.89896 -0.00001 -0.00003 0.00005 0.00002 1.89898 A2 1.90837 0.00000 0.00003 -0.00003 0.00000 1.90838 A3 1.93252 0.00000 0.00008 -0.00007 0.00001 1.93253 A4 1.89105 -0.00001 -0.00014 0.00008 -0.00005 1.89099 A5 1.91598 0.00002 0.00004 0.00006 0.00010 1.91608 A6 1.91638 -0.00001 0.00001 -0.00009 -0.00008 1.91630 A7 1.97626 0.00002 0.00011 0.00004 0.00016 1.97642 A8 1.96944 -0.00001 0.00015 -0.00014 0.00000 1.96944 A9 1.88325 0.00002 0.00004 0.00004 0.00008 1.88334 A10 1.96007 0.00000 0.00006 -0.00015 -0.00009 1.95998 A11 1.78356 -0.00002 -0.00017 0.00003 -0.00014 1.78342 A12 1.87719 -0.00001 -0.00024 0.00021 -0.00003 1.87716 A13 1.89500 -0.00004 -0.00012 -0.00016 -0.00029 1.89472 A14 1.97852 0.00015 0.00047 0.00026 0.00074 1.97926 A15 1.93679 -0.00006 -0.00010 0.00004 -0.00007 1.93673 A16 1.91810 -0.00005 -0.00018 -0.00001 -0.00019 1.91791 A17 1.87975 0.00000 -0.00027 -0.00020 -0.00047 1.87928 A18 1.85323 0.00000 0.00017 0.00005 0.00023 1.85345 A19 1.90683 0.00000 0.00005 0.00006 0.00011 1.90693 A20 1.89243 -0.00001 -0.00001 0.00004 0.00002 1.89246 A21 1.95769 0.00005 0.00016 -0.00002 0.00014 1.95783 A22 1.86513 0.00001 -0.00003 0.00009 0.00006 1.86519 A23 1.91962 -0.00003 -0.00014 -0.00006 -0.00020 1.91942 A24 1.91962 -0.00002 -0.00003 -0.00011 -0.00013 1.91949 A25 1.93260 -0.00002 -0.00001 -0.00010 -0.00011 1.93249 A26 1.93675 -0.00001 -0.00007 -0.00002 -0.00008 1.93666 A27 1.93306 0.00004 0.00015 0.00005 0.00019 1.93325 A28 1.88596 0.00001 -0.00004 0.00005 0.00001 1.88597 A29 1.88954 -0.00001 0.00000 0.00000 0.00000 1.88955 A30 1.88416 -0.00001 -0.00003 0.00002 -0.00001 1.88416 A31 1.92634 0.00000 0.00005 -0.00007 -0.00002 1.92632 A32 1.93912 0.00001 0.00000 0.00004 0.00004 1.93916 A33 1.91189 -0.00001 0.00009 -0.00012 -0.00003 1.91186 A34 1.89847 0.00000 -0.00005 0.00007 0.00001 1.89848 A35 1.88742 0.00000 -0.00011 0.00007 -0.00004 1.88739 A36 1.89964 0.00000 0.00001 0.00002 0.00003 1.89967 A37 1.98592 0.00014 0.00043 0.00000 0.00043 1.98635 A38 1.92269 -0.00005 0.00010 -0.00020 -0.00009 1.92260 A39 1.78449 0.00005 0.00021 0.00007 0.00028 1.78477 D1 0.86865 0.00000 -0.00064 0.00047 -0.00017 0.86849 D2 3.11964 0.00000 -0.00032 0.00018 -0.00015 3.11949 D3 -1.09210 0.00000 -0.00052 0.00039 -0.00013 -1.09223 D4 -1.22835 0.00000 -0.00068 0.00042 -0.00026 -1.22861 D5 1.02263 0.00000 -0.00036 0.00012 -0.00024 1.02239 D6 3.09408 -0.00001 -0.00056 0.00033 -0.00022 3.09385 D7 2.97765 0.00000 -0.00054 0.00033 -0.00021 2.97744 D8 -1.05455 0.00000 -0.00023 0.00004 -0.00019 -1.05474 D9 1.01690 0.00000 -0.00042 0.00025 -0.00017 1.01673 D10 -3.10439 0.00001 0.00055 -0.00029 0.00026 -3.10413 D11 1.04196 0.00001 0.00056 -0.00034 0.00022 1.04218 D12 -1.04167 -0.00004 0.00009 -0.00062 -0.00053 -1.04220 D13 0.92302 0.00002 0.00019 0.00000 0.00020 0.92322 D14 -1.21381 0.00001 0.00020 -0.00005 0.00016 -1.21365 D15 2.98574 -0.00004 -0.00027 -0.00032 -0.00059 2.98515 D16 -1.08359 0.00004 0.00055 -0.00020 0.00034 -1.08324 D17 3.06277 0.00003 0.00055 -0.00025 0.00030 3.06307 D18 0.97913 -0.00002 0.00008 -0.00053 -0.00044 0.97869 D19 -0.99583 0.00001 -0.00074 0.00105 0.00031 -0.99552 D20 -3.10332 0.00000 -0.00071 0.00098 0.00028 -3.10304 D21 1.08047 0.00000 -0.00078 0.00102 0.00024 1.08070 D22 1.26348 0.00002 -0.00040 0.00085 0.00045 1.26394 D23 -0.84401 0.00002 -0.00037 0.00079 0.00042 -0.84359 D24 -2.94340 0.00002 -0.00044 0.00082 0.00038 -2.94302 D25 -3.07081 -0.00001 -0.00071 0.00093 0.00023 -3.07058 D26 1.10489 -0.00002 -0.00068 0.00087 0.00019 1.10508 D27 -0.99451 -0.00002 -0.00075 0.00090 0.00015 -0.99436 D28 -1.05676 -0.00001 -0.00162 -0.00026 -0.00187 -1.05864 D29 3.13910 -0.00003 -0.00168 -0.00034 -0.00202 3.13708 D30 1.07268 -0.00001 -0.00156 -0.00028 -0.00184 1.07084 D31 0.80373 0.00001 -0.00033 -0.00073 -0.00107 0.80266 D32 -1.22298 -0.00001 -0.00032 -0.00090 -0.00121 -1.22419 D33 2.93695 0.00000 -0.00037 -0.00078 -0.00115 2.93580 D34 -1.32023 -0.00001 -0.00037 -0.00070 -0.00107 -1.32130 D35 2.93625 -0.00002 -0.00035 -0.00086 -0.00121 2.93504 D36 0.81299 -0.00002 -0.00041 -0.00074 -0.00115 0.81184 D37 2.93461 0.00001 -0.00006 -0.00049 -0.00054 2.93407 D38 0.90790 0.00000 -0.00004 -0.00065 -0.00068 0.90722 D39 -1.21535 0.00000 -0.00010 -0.00053 -0.00063 -1.21598 D40 -1.63810 0.00008 0.00042 0.00025 0.00067 -1.63743 D41 0.43385 -0.00001 0.00005 -0.00005 0.00000 0.43385 D42 2.48787 -0.00006 -0.00021 -0.00013 -0.00034 2.48753 D43 0.99465 -0.00001 0.00022 -0.00025 -0.00003 0.99462 D44 -1.09971 0.00000 0.00032 -0.00023 0.00009 -1.09962 D45 3.09108 0.00000 0.00030 -0.00028 0.00003 3.09111 D46 3.12058 0.00001 0.00029 -0.00023 0.00006 3.12064 D47 1.02623 0.00001 0.00039 -0.00021 0.00018 1.02641 D48 -1.06617 0.00001 0.00038 -0.00026 0.00012 -1.06606 D49 -1.11297 -0.00001 0.00015 -0.00021 -0.00006 -1.11304 D50 3.07586 0.00000 0.00025 -0.00019 0.00006 3.07592 D51 0.98346 -0.00001 0.00023 -0.00024 -0.00001 0.98345 D52 1.42842 -0.00002 -0.00184 -0.00007 -0.00191 1.42651 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004469 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-5.180463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.743791 -0.069963 2.129430 2 6 0 -1.026808 -0.884943 1.465663 3 1 0 -0.459283 -1.773215 1.738745 4 1 0 -2.085234 -1.102285 1.592882 5 6 0 -0.747330 -0.521620 0.020549 6 6 0 0.676156 0.022812 -0.205053 7 1 0 0.781712 0.294658 -1.258147 8 6 0 1.770506 -0.962387 0.188312 9 1 0 1.528160 -1.947587 -0.211354 10 1 0 1.777094 -1.054674 1.276023 11 6 0 3.142479 -0.524227 -0.304834 12 1 0 3.387881 0.467866 0.070186 13 1 0 3.173089 -0.490843 -1.394778 14 1 0 3.913142 -1.216650 0.031683 15 6 0 -1.096576 -1.638517 -0.945837 16 1 0 -0.555359 -2.546308 -0.687063 17 1 0 -0.848845 -1.362498 -1.970767 18 1 0 -2.162114 -1.850921 -0.886850 19 8 0 -1.590968 0.652264 -0.327076 20 8 0 -2.864303 0.432825 -0.216954 21 8 0 0.901239 1.195672 0.568548 22 8 0 0.615501 2.353068 -0.202995 23 1 0 -0.344769 2.418315 -0.126823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088521 0.000000 3 H 1.770494 1.088892 0.000000 4 H 1.775681 1.087974 1.764976 0.000000 5 C 2.156707 1.516070 2.145148 2.144619 0.000000 6 C 2.733983 2.552528 2.879807 3.481908 1.540654 7 H 3.733066 3.475824 3.846756 4.277756 2.153914 8 C 3.299401 3.076132 2.834298 4.105985 2.561624 9 H 3.763841 3.235655 2.789843 4.126308 2.695370 10 H 2.837748 2.815428 2.394116 3.875595 2.869334 11 C 4.608155 4.543978 4.325376 5.591463 3.903396 12 H 4.647628 4.823580 4.754703 5.893976 4.252237 13 H 5.285748 5.096722 4.965639 6.078646 4.168188 14 H 5.234736 5.154555 4.726725 6.199269 4.712027 15 C 3.470170 2.527464 2.762475 2.776703 1.517673 16 H 3.755053 2.759824 2.547832 3.102236 2.153352 17 H 4.300383 3.474015 3.752456 3.781000 2.163959 18 H 3.779074 2.785023 3.130403 2.591417 2.142902 19 O 2.696987 2.428003 3.381017 2.647448 1.486799 20 O 3.202326 2.818529 3.804668 2.497803 2.334298 21 O 2.596980 2.975087 3.469103 3.904983 2.442781 22 O 3.627528 3.995788 4.685268 4.739052 3.189218 23 H 3.382517 3.729974 4.589378 4.287334 2.971026 6 7 8 9 10 6 C 0.000000 7 H 1.092726 0.000000 8 C 1.524124 2.156414 0.000000 9 H 2.146724 2.584690 1.090450 0.000000 10 H 2.136967 3.038667 1.091639 1.752584 0.000000 11 C 2.528233 2.674435 1.522330 2.154232 2.155171 12 H 2.761754 2.930288 2.162286 3.061411 2.523253 13 H 2.813177 2.520787 2.166972 2.495674 3.065924 14 H 3.474247 3.708581 2.163348 2.506287 2.477362 15 C 2.539951 2.713424 3.156517 2.743033 3.679064 16 H 2.889521 3.191391 2.946986 2.219418 3.393967 17 H 2.713384 2.431606 3.417997 3.014634 4.187117 18 H 3.468645 3.661623 4.172645 3.752835 4.563922 19 O 2.356046 2.573789 3.764602 4.062214 4.102122 20 O 3.564141 3.794285 4.857192 4.996012 5.097470 21 O 1.422928 2.040326 2.357419 3.298690 2.516287 22 O 2.331047 2.319057 3.532619 4.396436 3.892236 23 H 2.605158 2.656836 4.000356 4.751433 4.304873 11 12 13 14 15 11 C 0.000000 12 H 1.088628 0.000000 13 H 1.090885 1.763910 0.000000 14 H 1.089318 1.764929 1.763311 0.000000 15 C 4.429686 5.057618 4.443956 5.121601 0.000000 16 H 4.231892 5.020737 4.315915 4.717212 1.088101 17 H 4.405530 5.046342 4.155418 5.167940 1.089972 18 H 5.498870 6.090578 5.529214 6.176953 1.088102 19 O 4.877515 4.998075 5.014273 5.823812 2.423833 20 O 6.083183 6.258872 6.220172 6.979711 2.818969 21 O 2.957027 2.638456 3.443877 3.896034 3.783815 22 O 3.830773 3.363733 4.006174 4.865429 4.406333 23 H 4.566306 4.216129 4.737747 5.600706 4.206410 16 17 18 19 20 16 H 0.000000 17 H 1.770716 0.000000 18 H 1.762141 1.771471 0.000000 19 O 3.381263 2.704022 2.627830 0.000000 20 O 3.798350 3.218869 2.481396 1.296789 0.000000 21 O 4.207214 4.006887 4.558953 2.703430 3.921512 22 O 5.060545 4.367465 5.084912 2.788662 3.974490 23 H 5.000570 4.236599 4.701783 2.170726 3.209104 21 22 23 21 O 0.000000 22 O 1.420032 0.000000 23 H 1.879078 0.965494 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 -0.746231 -0.049487 2.127450 2 6 0 -1.029736 -0.869614 1.470263 3 1 0 -0.462914 -1.756061 1.750639 4 1 0 -2.088344 -1.085137 1.599051 5 6 0 -0.749741 -0.518227 0.022299 6 6 0 0.674185 0.023309 -0.207456 7 1 0 0.780124 0.286529 -1.262701 8 6 0 1.767740 -0.959474 0.194080 9 1 0 1.524736 -1.947704 -0.197627 10 1 0 1.774072 -1.042943 1.282505 11 6 0 3.140122 -0.526339 -0.302358 12 1 0 3.386191 0.468582 0.064650 13 1 0 3.170944 -0.501816 -1.392531 14 1 0 3.910215 -1.216578 0.039900 15 6 0 -1.099645 -1.642665 -0.935060 16 1 0 -0.559142 -2.548726 -0.668838 17 1 0 -0.851533 -1.375148 -1.962151 18 1 0 -2.165350 -1.853799 -0.874543 19 8 0 -1.592452 0.653422 -0.334982 20 8 0 -2.865968 0.435821 -0.223312 21 8 0 0.900001 1.202237 0.556650 22 8 0 0.615251 2.353549 -0.224303 23 1 0 -0.344984 2.420120 -0.148834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8281111 0.9955818 0.7784067 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 614.2943967639 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 = 614.2783799438 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.46D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 0.000015 -0.000106 Ang= -0.01 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) = -537.183430407 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 -0.000003446 -0.000002593 -0.000004076 2 6 0.000011667 -0.000016249 0.000017828 3 1 -0.000002156 0.000012049 -0.000000374 4 1 0.000010734 0.000003321 -0.000001058 5 6 -0.000058153 0.000068019 -0.000019410 6 6 0.000008236 -0.000010664 -0.000005567 7 1 -0.000001201 -0.000006985 0.000010565 8 6 -0.000009653 -0.000010444 -0.000003882 9 1 -0.000000023 0.000005812 0.000005535 10 1 -0.000006292 0.000002797 -0.000007762 11 6 0.000010386 0.000000637 -0.000006182 12 1 -0.000000704 -0.000006786 -0.000003037 13 1 0.000000621 -0.000001621 0.000009962 14 1 -0.000005712 0.000008444 -0.000004068 15 6 0.000007698 -0.000018858 -0.000011848 16 1 -0.000004475 0.000008414 -0.000000455 17 1 -0.000002345 -0.000005713 0.000009031 18 1 0.000010721 -0.000000052 -0.000000206 19 8 0.000044068 -0.000047247 0.000013678 20 8 -0.000017976 0.000003504 -0.000001710 21 8 -0.000004816 -0.000010266 0.000009896 22 8 -0.000026722 0.000027306 -0.000009891 23 1 0.000039545 -0.000002826 0.000003033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068019 RMS 0.000016833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052466 RMS 0.000009916 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= -4.85D-07 DEPred=-5.18D-07 R= 9.36D-01 Trust test= 9.36D-01 RLast= 5.38D-03 DXMaxT set to 2.15D-01 ITU= 0 1 -1 1 0 0 1 0 Eigenvalues --- 0.00239 0.00294 0.00327 0.00385 0.00431 Eigenvalues --- 0.00793 0.01035 0.02101 0.03417 0.03579 Eigenvalues --- 0.04079 0.04816 0.05332 0.05531 0.05539 Eigenvalues --- 0.05587 0.05660 0.05761 0.05801 0.06772 Eigenvalues --- 0.08077 0.08329 0.08355 0.12141 0.15834 Eigenvalues --- 0.15952 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16028 0.16131 0.16511 0.16846 Eigenvalues --- 0.17799 0.19074 0.21522 0.22181 0.22782 Eigenvalues --- 0.26649 0.27381 0.29315 0.29820 0.30013 Eigenvalues --- 0.31266 0.33614 0.33973 0.34022 0.34033 Eigenvalues --- 0.34091 0.34142 0.34233 0.34319 0.34326 Eigenvalues --- 0.34344 0.34486 0.34555 0.34988 0.38914 Eigenvalues --- 0.42031 0.51089 0.56046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.71162151D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99897 0.03233 -0.00747 -0.03137 0.00754 Iteration 1 RMS(Cart)= 0.00094833 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05701 -0.00001 0.00000 -0.00002 -0.00002 2.05698 R2 2.05771 -0.00001 0.00000 -0.00005 -0.00005 2.05765 R3 2.05597 -0.00001 0.00000 -0.00005 -0.00005 2.05592 R4 2.86496 0.00001 -0.00001 0.00007 0.00006 2.86502 R5 2.91141 0.00000 0.00002 0.00001 0.00004 2.91145 R6 2.86799 0.00001 -0.00001 0.00007 0.00006 2.86805 R7 2.80964 -0.00005 -0.00005 -0.00027 -0.00032 2.80932 R8 2.06495 -0.00001 0.00000 -0.00005 -0.00005 2.06490 R9 2.88018 -0.00001 -0.00002 0.00001 -0.00001 2.88017 R10 2.68894 0.00002 -0.00001 -0.00001 -0.00002 2.68892 R11 2.06065 -0.00001 0.00000 -0.00004 -0.00004 2.06061 R12 2.06290 -0.00001 0.00000 -0.00004 -0.00004 2.06286 R13 2.87679 0.00001 -0.00001 0.00002 0.00001 2.87680 R14 2.05721 -0.00001 0.00000 -0.00003 -0.00003 2.05718 R15 2.06147 -0.00001 0.00000 -0.00004 -0.00004 2.06143 R16 2.05851 -0.00001 0.00000 -0.00004 -0.00004 2.05847 R17 2.05621 -0.00001 0.00000 -0.00004 -0.00005 2.05617 R18 2.05975 -0.00001 0.00000 -0.00004 -0.00004 2.05971 R19 2.05622 -0.00001 0.00000 -0.00005 -0.00005 2.05617 R20 2.45058 0.00002 0.00001 0.00004 0.00005 2.45063 R21 2.68347 0.00002 0.00000 0.00000 0.00000 2.68347 R22 1.82452 -0.00004 0.00000 -0.00012 -0.00011 1.82441 A1 1.89898 0.00000 0.00000 -0.00001 -0.00001 1.89897 A2 1.90838 0.00000 0.00000 -0.00003 -0.00003 1.90835 A3 1.93253 0.00000 -0.00001 -0.00001 -0.00002 1.93251 A4 1.89099 0.00000 0.00001 0.00001 0.00002 1.89102 A5 1.91608 0.00000 -0.00001 0.00005 0.00004 1.91612 A6 1.91630 0.00000 0.00000 -0.00002 -0.00001 1.91628 A7 1.97642 -0.00001 -0.00002 -0.00011 -0.00013 1.97629 A8 1.96944 0.00001 -0.00002 -0.00002 -0.00004 1.96940 A9 1.88334 0.00000 0.00000 0.00012 0.00013 1.88346 A10 1.95998 -0.00001 -0.00001 -0.00017 -0.00017 1.95981 A11 1.78342 0.00001 0.00006 0.00002 0.00008 1.78350 A12 1.87716 0.00000 -0.00001 0.00020 0.00019 1.87734 A13 1.89472 0.00000 0.00001 -0.00004 -0.00002 1.89470 A14 1.97926 -0.00002 -0.00004 0.00004 -0.00001 1.97925 A15 1.93673 0.00002 0.00005 0.00003 0.00008 1.93681 A16 1.91791 0.00000 0.00000 -0.00006 -0.00006 1.91785 A17 1.87928 0.00000 0.00001 0.00003 0.00003 1.87931 A18 1.85345 -0.00001 -0.00002 0.00000 -0.00003 1.85343 A19 1.90693 0.00000 0.00001 0.00003 0.00003 1.90697 A20 1.89246 0.00000 0.00000 -0.00006 -0.00006 1.89240 A21 1.95783 0.00000 -0.00001 0.00002 0.00001 1.95784 A22 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A23 1.91942 0.00000 0.00001 0.00001 0.00002 1.91944 A24 1.91949 0.00000 0.00000 0.00000 0.00000 1.91949 A25 1.93249 0.00000 0.00000 -0.00001 -0.00002 1.93248 A26 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A27 1.93325 0.00000 0.00000 0.00005 0.00005 1.93330 A28 1.88597 0.00000 0.00000 -0.00001 0.00000 1.88596 A29 1.88955 0.00000 0.00000 -0.00002 -0.00002 1.88952 A30 1.88416 0.00000 0.00000 -0.00001 -0.00001 1.88415 A31 1.92632 0.00000 -0.00001 -0.00002 -0.00003 1.92629 A32 1.93916 0.00000 0.00000 0.00004 0.00004 1.93920 A33 1.91186 0.00000 -0.00001 0.00001 0.00000 1.91186 A34 1.89848 0.00000 0.00001 -0.00002 -0.00001 1.89847 A35 1.88739 0.00000 0.00001 -0.00002 -0.00001 1.88738 A36 1.89967 0.00000 0.00000 0.00000 0.00000 1.89967 A37 1.98635 0.00002 0.00000 0.00011 0.00011 1.98646 A38 1.92260 0.00004 0.00005 0.00004 0.00009 1.92269 A39 1.78477 -0.00001 0.00004 -0.00007 -0.00003 1.78474 D1 0.86849 0.00001 0.00007 0.00048 0.00056 0.86904 D2 3.11949 -0.00001 0.00003 0.00013 0.00016 3.11965 D3 -1.09223 0.00000 0.00001 0.00044 0.00045 -1.09178 D4 -1.22861 0.00001 0.00008 0.00047 0.00055 -1.22806 D5 1.02239 0.00000 0.00004 0.00012 0.00016 1.02255 D6 3.09385 0.00000 0.00002 0.00043 0.00045 3.09430 D7 2.97744 0.00001 0.00007 0.00043 0.00051 2.97795 D8 -1.05474 -0.00001 0.00003 0.00008 0.00011 -1.05463 D9 1.01673 0.00000 0.00001 0.00039 0.00040 1.01713 D10 -3.10413 -0.00001 -0.00011 0.00106 0.00094 -3.10319 D11 1.04218 0.00000 -0.00009 0.00113 0.00104 1.04323 D12 -1.04220 0.00001 -0.00007 0.00109 0.00102 -1.04118 D13 0.92322 0.00000 -0.00006 0.00133 0.00127 0.92448 D14 -1.21365 0.00000 -0.00004 0.00140 0.00137 -1.21229 D15 2.98515 0.00001 -0.00002 0.00136 0.00134 2.98649 D16 -1.08324 0.00000 -0.00008 0.00116 0.00108 -1.08216 D17 3.06307 0.00000 -0.00006 0.00124 0.00118 3.06425 D18 0.97869 0.00001 -0.00004 0.00119 0.00116 0.97985 D19 -0.99552 0.00001 0.00008 0.00029 0.00037 -0.99515 D20 -3.10304 0.00001 0.00007 0.00030 0.00037 -3.10267 D21 1.08070 0.00001 0.00007 0.00026 0.00034 1.08104 D22 1.26394 -0.00001 0.00003 -0.00003 0.00000 1.26394 D23 -0.84359 -0.00001 0.00003 -0.00002 0.00000 -0.84358 D24 -2.94302 -0.00001 0.00003 -0.00006 -0.00003 -2.94305 D25 -3.07058 0.00000 0.00009 0.00002 0.00011 -3.07047 D26 1.10508 0.00000 0.00009 0.00003 0.00012 1.10520 D27 -0.99436 0.00000 0.00009 -0.00001 0.00008 -0.99427 D28 -1.05864 -0.00001 -0.00020 0.00010 -0.00010 -1.05873 D29 3.13708 0.00000 -0.00021 0.00017 -0.00004 3.13704 D30 1.07084 0.00000 -0.00023 0.00027 0.00004 1.07087 D31 0.80266 -0.00001 0.00004 -0.00027 -0.00023 0.80243 D32 -1.22419 0.00000 0.00003 -0.00025 -0.00022 -1.22440 D33 2.93580 0.00000 0.00004 -0.00023 -0.00018 2.93562 D34 -1.32130 0.00000 0.00005 -0.00021 -0.00016 -1.32146 D35 2.93504 0.00000 0.00004 -0.00018 -0.00014 2.93490 D36 0.81184 0.00000 0.00006 -0.00016 -0.00011 0.81173 D37 2.93407 0.00000 0.00006 -0.00021 -0.00015 2.93392 D38 0.90722 0.00000 0.00005 -0.00019 -0.00013 0.90709 D39 -1.21598 0.00000 0.00006 -0.00016 -0.00010 -1.21608 D40 -1.63743 -0.00002 -0.00023 -0.00029 -0.00052 -1.63794 D41 0.43385 0.00000 -0.00018 -0.00030 -0.00048 0.43337 D42 2.48753 0.00000 -0.00019 -0.00036 -0.00055 2.48699 D43 0.99462 0.00000 -0.00003 -0.00014 -0.00017 0.99445 D44 -1.09962 0.00000 -0.00003 -0.00013 -0.00015 -1.09977 D45 3.09111 0.00000 -0.00003 -0.00015 -0.00017 3.09093 D46 3.12064 0.00000 -0.00002 -0.00009 -0.00011 3.12053 D47 1.02641 0.00000 -0.00002 -0.00007 -0.00009 1.02631 D48 -1.06606 0.00000 -0.00002 -0.00009 -0.00012 -1.06617 D49 -1.11304 0.00000 -0.00001 -0.00009 -0.00010 -1.11313 D50 3.07592 0.00000 -0.00001 -0.00007 -0.00008 3.07583 D51 0.98345 0.00000 -0.00001 -0.00009 -0.00010 0.98335 D52 1.42651 0.00001 0.00004 0.00105 0.00109 1.42760 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003611 0.001800 NO RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-5.935009D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.744951 -0.068840 2.129133 2 6 0 -1.027237 -0.884335 1.465707 3 1 0 -0.459258 -1.772082 1.739439 4 1 0 -2.085548 -1.102239 1.592699 5 6 0 -0.747541 -0.521545 0.020466 6 6 0 0.675978 0.022948 -0.204910 7 1 0 0.781481 0.295320 -1.257845 8 6 0 1.770289 -0.962559 0.187778 9 1 0 1.527766 -1.947545 -0.212246 10 1 0 1.777045 -1.055292 1.275428 11 6 0 3.142228 -0.524324 -0.305414 12 1 0 3.387722 0.467617 0.069899 13 1 0 3.172688 -0.490574 -1.395328 14 1 0 3.912918 -1.216856 0.030747 15 6 0 -1.096001 -1.639125 -0.945464 16 1 0 -0.554691 -2.546592 -0.685852 17 1 0 -0.847817 -1.363695 -1.970422 18 1 0 -2.161486 -1.851782 -0.886894 19 8 0 -1.591193 0.651879 -0.327949 20 8 0 -2.864575 0.432365 -0.218220 21 8 0 0.901286 1.195340 0.569316 22 8 0 0.616288 2.353291 -0.201667 23 1 0 -0.343812 2.419467 -0.124912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088508 0.000000 3 H 1.770456 1.088863 0.000000 4 H 1.775634 1.087948 1.764948 0.000000 5 C 2.156716 1.516103 2.145185 2.144619 0.000000 6 C 2.734085 2.552463 2.879477 3.481878 1.540673 7 H 3.732858 3.475742 3.846725 4.277690 2.153893 8 C 3.300610 3.076585 2.834407 4.106190 2.561631 9 H 3.765213 3.236354 2.790722 4.126550 2.695303 10 H 2.839430 2.815924 2.393772 3.875886 2.869381 11 C 4.609192 4.544328 4.325393 5.591643 3.903397 12 H 4.648356 4.823683 4.754248 5.894070 4.252209 13 H 5.286547 5.097053 4.965890 6.078774 4.168168 14 H 5.236115 5.155076 4.726926 6.199551 4.712052 15 C 3.470184 2.527486 2.762575 2.776639 1.517706 16 H 3.754943 2.759639 2.547746 3.101851 2.153345 17 H 4.300417 3.474041 3.752443 3.781028 2.164003 18 H 3.779137 2.785177 3.130744 2.591518 2.142913 19 O 2.696816 2.428004 3.380970 2.647680 1.486629 20 O 3.202199 2.818709 3.804939 2.498264 2.334255 21 O 2.596397 2.974520 3.467832 3.904788 2.442859 22 O 3.626613 3.995439 4.684377 4.739237 3.189679 23 H 3.381317 3.729912 4.588923 4.287919 2.972151 6 7 8 9 10 6 C 0.000000 7 H 1.092698 0.000000 8 C 1.524120 2.156346 0.000000 9 H 2.146728 2.584699 1.090429 0.000000 10 H 2.136901 3.038547 1.091617 1.752549 0.000000 11 C 2.528240 2.674335 1.522335 2.154235 2.155160 12 H 2.761667 2.930031 2.162264 3.061380 2.523258 13 H 2.813247 2.520794 2.166960 2.495640 3.065887 14 H 3.474252 3.708509 2.163373 2.506372 2.477355 15 C 2.539846 2.713780 3.155567 2.741694 3.677990 16 H 2.889357 3.192020 2.945831 2.218059 3.392283 17 H 2.713256 2.432017 3.416609 3.012551 4.185756 18 H 3.468561 3.661790 4.171870 3.751654 4.563119 19 O 2.356005 2.573212 3.764564 4.061810 4.102472 20 O 3.564171 3.793854 4.857223 4.995665 5.097915 21 O 1.422917 2.040319 2.357384 3.298643 2.516126 22 O 2.331110 2.319061 3.532456 4.396373 3.891992 23 H 2.605701 2.657409 4.000662 4.751971 4.304989 11 12 13 14 15 11 C 0.000000 12 H 1.088611 0.000000 13 H 1.090861 1.763876 0.000000 14 H 1.089297 1.764883 1.763268 0.000000 15 C 4.428886 5.056985 4.443339 5.120602 0.000000 16 H 4.231017 5.019883 4.315544 4.716061 1.088077 17 H 4.404231 5.045433 4.154219 5.166317 1.089953 18 H 5.498150 6.090056 5.528545 6.176049 1.088077 19 O 4.877421 4.998183 5.013887 5.823750 2.423890 20 O 6.083136 6.259031 6.219803 6.979708 2.819186 21 O 2.957062 2.638439 3.444038 3.895981 3.783901 22 O 3.830379 3.363088 4.005942 4.864949 4.407330 23 H 4.566285 4.215687 4.737939 5.600609 4.208476 16 17 18 19 20 16 H 0.000000 17 H 1.770675 0.000000 18 H 1.762093 1.771437 0.000000 19 O 3.381220 2.704231 2.627922 0.000000 20 O 3.798477 3.219217 2.481690 1.296815 0.000000 21 O 4.206824 4.007279 4.559175 2.704235 3.922251 22 O 5.061075 4.368990 5.086080 2.789932 3.975756 23 H 5.002086 4.239368 4.704055 2.172913 3.211157 21 22 23 21 O 0.000000 22 O 1.420031 0.000000 23 H 1.879018 0.965434 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 -0.747259 -0.046941 2.127257 2 6 0 -1.030219 -0.867901 1.470897 3 1 0 -0.463086 -1.753760 1.752387 4 1 0 -2.088744 -1.083725 1.599648 5 6 0 -0.750029 -0.517918 0.022596 6 6 0 0.674015 0.023294 -0.207324 7 1 0 0.779885 0.286425 -1.262570 8 6 0 1.767377 -0.959772 0.194029 9 1 0 1.523995 -1.947969 -0.197464 10 1 0 1.773926 -1.043073 1.282443 11 6 0 3.139773 -0.527090 -0.302782 12 1 0 3.386135 0.467844 0.063942 13 1 0 3.170386 -0.502824 -1.392944 14 1 0 3.909789 -1.217386 0.039466 15 6 0 -1.099407 -1.643516 -0.933645 16 1 0 -0.558958 -2.549192 -0.666106 17 1 0 -0.850855 -1.377214 -1.960924 18 1 0 -2.165093 -1.854680 -0.873360 19 8 0 -1.592564 0.653213 -0.336086 20 8 0 -2.866160 0.435826 -0.224609 21 8 0 0.900312 1.202151 0.556729 22 8 0 0.616463 2.353631 -0.224304 23 1 0 -0.343584 2.421351 -0.148240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8279096 0.9955336 0.7783696 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 614.2822439446 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 = 614.2662269689 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.46D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000239 0.000032 0.000091 Ang= 0.03 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) = -537.183430463 A.U. after 12 cycles NFock= 12 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 0.000000895 0.000001106 -0.000000732 2 6 0.000000021 0.000003525 -0.000001973 3 1 0.000006514 -0.000003077 0.000000854 4 1 -0.000007376 -0.000001987 0.000001726 5 6 -0.000004728 0.000014965 0.000000585 6 6 -0.000001471 -0.000020912 -0.000012787 7 1 -0.000004715 0.000001100 -0.000005453 8 6 -0.000000946 -0.000006417 -0.000001465 9 1 0.000005232 0.000001385 0.000001343 10 1 -0.000001562 -0.000001235 0.000008577 11 6 -0.000003908 0.000003280 0.000000437 12 1 0.000002522 0.000005328 0.000001064 13 1 -0.000000411 -0.000001004 -0.000005396 14 1 0.000000573 -0.000003297 0.000002034 15 6 -0.000006811 0.000001429 0.000001562 16 1 -0.000004891 -0.000002266 0.000002543 17 1 0.000001153 0.000001405 -0.000003137 18 1 -0.000008392 0.000000494 -0.000001159 19 8 0.000034812 0.000006803 0.000000872 20 8 0.000000220 -0.000013437 0.000004628 21 8 0.000001606 0.000003425 0.000021119 22 8 0.000000964 0.000007408 -0.000012019 23 1 -0.000009302 0.000001978 -0.000003225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034812 RMS 0.000007313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035408 RMS 0.000007698 Search for a local minimum. Step number 9 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 9 DE= -5.65D-08 DEPred=-5.94D-08 R= 9.53D-01 Trust test= 9.53D-01 RLast= 4.10D-03 DXMaxT set to 2.15D-01 ITU= 0 0 1 -1 1 0 0 1 0 Eigenvalues --- 0.00289 0.00318 0.00348 0.00389 0.00438 Eigenvalues --- 0.00796 0.01025 0.02084 0.03345 0.03661 Eigenvalues --- 0.04172 0.04823 0.05368 0.05529 0.05539 Eigenvalues --- 0.05604 0.05669 0.05756 0.05797 0.06754 Eigenvalues --- 0.08094 0.08345 0.08422 0.12088 0.15604 Eigenvalues --- 0.15951 0.15984 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16047 0.16114 0.16413 0.16797 Eigenvalues --- 0.17928 0.18610 0.19960 0.22205 0.23891 Eigenvalues --- 0.26878 0.27704 0.29207 0.29778 0.29826 Eigenvalues --- 0.30538 0.33660 0.33811 0.34022 0.34058 Eigenvalues --- 0.34138 0.34180 0.34281 0.34305 0.34325 Eigenvalues --- 0.34384 0.34543 0.34758 0.35184 0.39921 Eigenvalues --- 0.42054 0.50543 0.56650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.54652212D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.56331 0.56884 -0.05324 -0.02499 -0.05392 Iteration 1 RMS(Cart)= 0.00062617 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00001 -0.00001 0.00000 2.05698 R2 2.05765 0.00001 0.00001 -0.00001 0.00000 2.05765 R3 2.05592 0.00001 0.00001 -0.00001 0.00000 2.05593 R4 2.86502 0.00000 -0.00003 0.00005 0.00002 2.86504 R5 2.91145 -0.00001 0.00002 -0.00003 -0.00002 2.91143 R6 2.86805 0.00000 -0.00004 0.00007 0.00003 2.86808 R7 2.80932 -0.00003 0.00001 -0.00014 -0.00014 2.80918 R8 2.06490 0.00000 0.00001 -0.00002 0.00000 2.06490 R9 2.88017 0.00000 -0.00001 0.00001 0.00000 2.88017 R10 2.68892 0.00001 -0.00002 0.00004 0.00002 2.68894 R11 2.06061 0.00000 0.00001 -0.00002 -0.00001 2.06060 R12 2.06286 0.00001 0.00001 0.00000 0.00000 2.06286 R13 2.87680 0.00000 -0.00003 0.00004 0.00001 2.87680 R14 2.05718 0.00001 0.00001 0.00000 0.00000 2.05718 R15 2.06143 0.00000 0.00001 -0.00001 0.00000 2.06143 R16 2.05847 0.00000 0.00002 -0.00002 0.00000 2.05847 R17 2.05617 0.00000 0.00001 -0.00002 -0.00001 2.05616 R18 2.05971 0.00000 0.00001 -0.00001 0.00000 2.05971 R19 2.05617 0.00001 0.00002 -0.00001 0.00000 2.05617 R20 2.45063 0.00000 0.00004 -0.00001 0.00003 2.45065 R21 2.68347 0.00002 0.00002 0.00001 0.00003 2.68351 R22 1.82441 0.00001 0.00004 -0.00006 -0.00002 1.82439 A1 1.89897 0.00000 0.00002 -0.00002 -0.00001 1.89896 A2 1.90835 0.00000 0.00001 -0.00001 0.00000 1.90835 A3 1.93251 0.00000 -0.00001 0.00000 -0.00001 1.93250 A4 1.89102 0.00000 0.00001 0.00001 0.00002 1.89103 A5 1.91612 0.00000 -0.00002 0.00001 -0.00001 1.91612 A6 1.91628 0.00000 -0.00001 0.00001 0.00001 1.91629 A7 1.97629 0.00000 0.00005 -0.00008 -0.00003 1.97626 A8 1.96940 -0.00001 -0.00002 0.00001 -0.00001 1.96939 A9 1.88346 0.00001 -0.00005 0.00008 0.00004 1.88350 A10 1.95981 0.00002 0.00005 -0.00002 0.00003 1.95984 A11 1.78350 -0.00001 0.00002 -0.00007 -0.00005 1.78345 A12 1.87734 0.00000 -0.00006 0.00009 0.00003 1.87737 A13 1.89470 0.00000 0.00000 -0.00001 -0.00001 1.89469 A14 1.97925 0.00002 0.00000 0.00005 0.00005 1.97930 A15 1.93681 -0.00002 0.00001 -0.00006 -0.00005 1.93675 A16 1.91785 0.00000 0.00002 0.00002 0.00004 1.91789 A17 1.87931 0.00000 -0.00004 0.00002 -0.00002 1.87929 A18 1.85343 0.00000 0.00000 -0.00001 -0.00001 1.85342 A19 1.90697 0.00001 0.00000 0.00004 0.00004 1.90701 A20 1.89240 0.00000 0.00003 -0.00005 -0.00003 1.89237 A21 1.95784 -0.00001 -0.00002 -0.00001 -0.00003 1.95781 A22 1.86519 0.00000 0.00002 -0.00001 0.00000 1.86519 A23 1.91944 0.00000 -0.00001 0.00002 0.00001 1.91945 A24 1.91949 0.00000 -0.00002 0.00001 0.00000 1.91949 A25 1.93248 0.00000 -0.00001 0.00001 0.00000 1.93248 A26 1.93666 0.00000 0.00000 0.00001 0.00000 1.93667 A27 1.93330 0.00000 -0.00002 0.00002 0.00000 1.93330 A28 1.88596 0.00000 0.00001 -0.00001 0.00000 1.88597 A29 1.88952 0.00000 0.00001 -0.00002 -0.00001 1.88952 A30 1.88415 0.00000 0.00001 -0.00001 0.00000 1.88415 A31 1.92629 0.00000 -0.00001 0.00001 0.00000 1.92630 A32 1.93920 0.00000 -0.00002 0.00002 0.00001 1.93921 A33 1.91186 0.00000 -0.00002 0.00002 -0.00001 1.91185 A34 1.89847 0.00000 0.00002 -0.00001 0.00001 1.89848 A35 1.88738 0.00000 0.00002 -0.00003 -0.00001 1.88737 A36 1.89967 0.00000 0.00000 -0.00001 -0.00001 1.89967 A37 1.98646 -0.00004 -0.00005 0.00000 -0.00006 1.98640 A38 1.92269 -0.00002 -0.00002 0.00000 -0.00002 1.92267 A39 1.78474 0.00001 0.00006 -0.00006 0.00000 1.78474 D1 0.86904 -0.00001 -0.00012 0.00031 0.00020 0.86924 D2 3.11965 0.00001 -0.00002 0.00022 0.00020 3.11986 D3 -1.09178 0.00000 -0.00013 0.00039 0.00025 -1.09152 D4 -1.22806 -0.00001 -0.00011 0.00033 0.00022 -1.22785 D5 1.02255 0.00001 -0.00002 0.00024 0.00022 1.02277 D6 3.09430 0.00001 -0.00013 0.00041 0.00027 3.09458 D7 2.97795 -0.00001 -0.00011 0.00031 0.00019 2.97814 D8 -1.05463 0.00001 -0.00001 0.00021 0.00020 -1.05443 D9 1.01713 0.00000 -0.00013 0.00038 0.00025 1.01738 D10 -3.10319 0.00000 -0.00055 -0.00023 -0.00078 -3.10397 D11 1.04323 -0.00001 -0.00058 -0.00028 -0.00086 1.04237 D12 -1.04118 -0.00001 -0.00059 -0.00025 -0.00084 -1.04202 D13 0.92448 0.00000 -0.00061 -0.00016 -0.00077 0.92372 D14 -1.21229 -0.00001 -0.00064 -0.00020 -0.00085 -1.21314 D15 2.98649 -0.00001 -0.00065 -0.00018 -0.00083 2.98567 D16 -1.08216 0.00000 -0.00058 -0.00021 -0.00078 -1.08295 D17 3.06425 -0.00001 -0.00061 -0.00026 -0.00086 3.06338 D18 0.97985 -0.00001 -0.00061 -0.00023 -0.00084 0.97900 D19 -0.99515 0.00000 0.00004 0.00028 0.00032 -0.99483 D20 -3.10267 0.00000 0.00003 0.00027 0.00030 -3.10237 D21 1.08104 0.00000 0.00005 0.00026 0.00031 1.08136 D22 1.26394 0.00001 0.00014 0.00016 0.00030 1.26423 D23 -0.84358 0.00000 0.00013 0.00015 0.00028 -0.84331 D24 -2.94305 0.00001 0.00015 0.00014 0.00029 -2.94277 D25 -3.07047 0.00000 0.00015 0.00011 0.00027 -3.07020 D26 1.10520 0.00000 0.00014 0.00010 0.00025 1.10544 D27 -0.99427 0.00000 0.00016 0.00009 0.00026 -0.99402 D28 -1.05873 0.00000 -0.00009 -0.00005 -0.00014 -1.05888 D29 3.13704 0.00001 -0.00014 0.00004 -0.00010 3.13694 D30 1.07087 -0.00001 -0.00018 0.00006 -0.00012 1.07076 D31 0.80243 0.00001 0.00005 0.00026 0.00030 0.80273 D32 -1.22440 0.00001 0.00001 0.00028 0.00029 -1.22412 D33 2.93562 0.00001 0.00002 0.00031 0.00033 2.93595 D34 -1.32146 0.00000 0.00003 0.00022 0.00025 -1.32121 D35 2.93490 0.00000 -0.00001 0.00025 0.00024 2.93513 D36 0.81173 0.00000 0.00000 0.00027 0.00028 0.81201 D37 2.93392 0.00000 0.00006 0.00020 0.00026 2.93417 D38 0.90709 0.00000 0.00002 0.00022 0.00024 0.90733 D39 -1.21608 0.00000 0.00003 0.00025 0.00028 -1.21579 D40 -1.63794 0.00001 0.00009 -0.00016 -0.00006 -1.63801 D41 0.43337 0.00000 0.00008 -0.00019 -0.00012 0.43325 D42 2.48699 0.00000 0.00009 -0.00017 -0.00008 2.48690 D43 0.99445 0.00000 0.00002 -0.00010 -0.00009 0.99436 D44 -1.09977 0.00000 0.00001 -0.00010 -0.00009 -1.09986 D45 3.09093 0.00000 0.00001 -0.00011 -0.00009 3.09084 D46 3.12053 0.00000 0.00000 -0.00004 -0.00004 3.12049 D47 1.02631 0.00000 -0.00001 -0.00004 -0.00005 1.02626 D48 -1.06617 0.00000 -0.00001 -0.00004 -0.00005 -1.06622 D49 -1.11313 0.00000 0.00001 -0.00004 -0.00003 -1.11316 D50 3.07583 0.00000 0.00000 -0.00004 -0.00004 3.07580 D51 0.98335 0.00000 0.00000 -0.00004 -0.00004 0.98331 D52 1.42760 0.00000 -0.00026 0.00034 0.00008 1.42767 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002229 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-3.454990D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.744443 -0.069560 2.129311 2 6 0 -1.026860 -0.884859 1.465704 3 1 0 -0.458743 -1.772652 1.738998 4 1 0 -2.085126 -1.102863 1.592911 5 6 0 -0.747560 -0.521581 0.020500 6 6 0 0.675963 0.022797 -0.205070 7 1 0 0.781459 0.294795 -1.258100 8 6 0 1.770306 -0.962504 0.188042 9 1 0 1.528016 -1.947612 -0.211806 10 1 0 1.776841 -1.054984 1.275717 11 6 0 3.142284 -0.524156 -0.304952 12 1 0 3.387521 0.467928 0.070157 13 1 0 3.172991 -0.490690 -1.394867 14 1 0 3.913016 -1.216461 0.031572 15 6 0 -1.096479 -1.638782 -0.945726 16 1 0 -0.555465 -2.546504 -0.686414 17 1 0 -0.848296 -1.363147 -1.970629 18 1 0 -2.162033 -1.851092 -0.887124 19 8 0 -1.591043 0.652073 -0.327237 20 8 0 -2.864441 0.432646 -0.217340 21 8 0 0.901203 1.195502 0.568718 22 8 0 0.616280 2.353149 -0.202783 23 1 0 -0.343812 2.419400 -0.126091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088506 0.000000 3 H 1.770449 1.088863 0.000000 4 H 1.775633 1.087950 1.764959 0.000000 5 C 2.156714 1.516112 2.145187 2.144632 0.000000 6 C 2.734121 2.552437 2.879339 3.481876 1.540665 7 H 3.733053 3.475732 3.846431 4.277736 2.153877 8 C 3.299975 3.076132 2.833808 4.105815 2.561666 9 H 3.764568 3.235874 2.789885 4.126185 2.695510 10 H 2.838407 2.815276 2.393222 3.875267 2.869266 11 C 4.608572 4.543907 4.324797 5.591297 3.903436 12 H 4.647809 4.823313 4.753838 5.893728 4.252115 13 H 5.286158 5.096763 4.965282 6.078599 4.168325 14 H 5.235247 5.154520 4.726196 6.199064 4.712107 15 C 3.470193 2.527497 2.762674 2.776564 1.517720 16 H 3.754899 2.759509 2.547709 3.101497 2.153356 17 H 4.300425 3.474051 3.752436 3.781046 2.164018 18 H 3.779192 2.785323 3.131112 2.591588 2.142921 19 O 2.696686 2.427983 3.380934 2.647808 1.486556 20 O 3.202089 2.818716 3.804993 2.498425 2.334160 21 O 2.596918 2.974881 3.468277 3.905076 2.442813 22 O 3.627637 3.996055 4.684914 4.739845 3.189669 23 H 3.382642 3.730751 4.589670 4.288763 2.972183 6 7 8 9 10 6 C 0.000000 7 H 1.092696 0.000000 8 C 1.524120 2.156373 0.000000 9 H 2.146754 2.584660 1.090422 0.000000 10 H 2.136884 3.038571 1.091619 1.752548 0.000000 11 C 2.528215 2.674447 1.522339 2.154243 2.155163 12 H 2.761600 2.930153 2.162270 3.061387 2.523276 13 H 2.813260 2.520936 2.166964 2.495635 3.065890 14 H 3.474229 3.708611 2.163373 2.506400 2.477340 15 C 2.539875 2.713475 3.156143 2.742624 3.678532 16 H 2.889536 3.191735 2.946683 2.219193 3.393264 17 H 2.713191 2.431578 3.417229 3.013622 4.186296 18 H 3.468555 3.661502 4.172392 3.752576 4.563594 19 O 2.355892 2.573503 3.764444 4.062045 4.101968 20 O 3.564069 3.794044 4.857124 4.995932 5.097426 21 O 1.422926 2.040313 2.357381 3.298678 2.516203 22 O 2.331117 2.319009 3.532432 4.396349 3.892073 23 H 2.605741 2.657372 4.000681 4.752040 4.305064 11 12 13 14 15 11 C 0.000000 12 H 1.088613 0.000000 13 H 1.090861 1.763878 0.000000 14 H 1.089294 1.764879 1.763266 0.000000 15 C 4.429457 5.057321 4.443896 5.121377 0.000000 16 H 4.231873 5.020591 4.316209 4.717185 1.088072 17 H 4.404897 5.045769 4.154929 5.167245 1.089952 18 H 5.498677 6.090302 5.529102 6.176809 1.088078 19 O 4.877335 4.997792 5.014156 5.823644 2.423868 20 O 6.083082 6.258667 6.220105 6.979644 2.819051 21 O 2.956851 2.638125 3.443825 3.895781 3.783839 22 O 3.830146 3.362786 4.005653 4.864720 4.406929 23 H 4.566112 4.215400 4.737755 5.600440 4.207986 16 17 18 19 20 16 H 0.000000 17 H 1.770676 0.000000 18 H 1.762085 1.771433 0.000000 19 O 3.381172 2.704352 2.627800 0.000000 20 O 3.798255 3.219275 2.481420 1.296830 0.000000 21 O 4.207119 4.006959 4.559015 2.703579 3.921723 22 O 5.060977 4.368194 5.085566 2.789521 3.975420 23 H 5.001896 4.238453 4.703424 2.172439 3.210777 21 22 23 21 O 0.000000 22 O 1.420050 0.000000 23 H 1.879029 0.965426 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 -0.746872 -0.048630 2.127372 2 6 0 -1.029947 -0.869096 1.470449 3 1 0 -0.462707 -1.755142 1.751133 4 1 0 -2.088437 -1.085055 1.599265 5 6 0 -0.750072 -0.517983 0.022351 6 6 0 0.673998 0.023187 -0.207449 7 1 0 0.779919 0.286412 -1.262663 8 6 0 1.767352 -0.959870 0.193942 9 1 0 1.524203 -1.948007 -0.197828 10 1 0 1.773624 -1.043404 1.282342 11 6 0 3.139820 -0.526879 -0.302409 12 1 0 3.385927 0.468028 0.064566 13 1 0 3.170735 -0.502410 -1.392557 14 1 0 3.909848 -1.217113 0.039931 15 6 0 -1.099882 -1.642769 -0.934709 16 1 0 -0.559761 -2.548834 -0.667845 17 1 0 -0.851275 -1.375809 -1.961803 18 1 0 -2.165644 -1.853592 -0.874542 19 8 0 -1.592398 0.653559 -0.335174 20 8 0 -2.866018 0.436237 -0.223691 21 8 0 0.900212 1.202008 0.556703 22 8 0 0.616500 2.353534 -0.224346 23 1 0 -0.343542 2.421313 -0.148365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8280094 0.9955754 0.7783919 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 614.2903986893 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 = 614.2743816660 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.46D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 -0.000023 0.000019 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) = -537.183430468 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.000001004 0.000004217 0.000001291 2 6 -0.000005760 0.000004454 -0.000006320 3 1 0.000001788 -0.000003678 0.000000634 4 1 -0.000006933 -0.000000484 0.000002959 5 6 0.000010384 -0.000000201 0.000003846 6 6 0.000007389 -0.000015518 -0.000012824 7 1 0.000000415 0.000001350 -0.000005270 8 6 0.000000363 0.000006458 0.000000718 9 1 -0.000003859 -0.000006035 -0.000002946 10 1 0.000002361 -0.000001646 0.000005213 11 6 -0.000003230 0.000001014 -0.000000614 12 1 0.000000864 0.000002894 0.000000391 13 1 -0.000000247 -0.000000612 -0.000005986 14 1 0.000001524 -0.000005013 0.000001669 15 6 -0.000002158 0.000006632 0.000005066 16 1 0.000004426 -0.000005277 0.000003448 17 1 0.000000501 0.000001728 -0.000002720 18 1 -0.000006241 -0.000001586 0.000001061 19 8 -0.000005480 0.000002558 -0.000002213 20 8 0.000004395 -0.000001441 0.000002157 21 8 -0.000002966 0.000011007 0.000015472 22 8 0.000019364 0.000001016 -0.000007311 23 1 -0.000017903 -0.000001836 0.000002278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019364 RMS 0.000005907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018457 RMS 0.000003708 Search for a local minimum. Step number 10 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 9 10 DE= -5.08D-09 DEPred=-3.45D-08 R= 1.47D-01 Trust test= 1.47D-01 RLast= 2.86D-03 DXMaxT set to 2.15D-01 ITU= 0 0 0 1 -1 1 0 0 1 0 Eigenvalues --- 0.00290 0.00317 0.00340 0.00425 0.00581 Eigenvalues --- 0.00800 0.01013 0.02117 0.03541 0.03659 Eigenvalues --- 0.04177 0.04822 0.05373 0.05531 0.05539 Eigenvalues --- 0.05617 0.05672 0.05756 0.05793 0.06923 Eigenvalues --- 0.08098 0.08351 0.08463 0.12194 0.15732 Eigenvalues --- 0.15918 0.15992 0.16000 0.16000 0.16002 Eigenvalues --- 0.16027 0.16070 0.16225 0.16444 0.16763 Eigenvalues --- 0.18281 0.19248 0.19630 0.22246 0.23885 Eigenvalues --- 0.26749 0.27179 0.28966 0.29568 0.29875 Eigenvalues --- 0.30324 0.33758 0.33999 0.34033 0.34114 Eigenvalues --- 0.34139 0.34171 0.34276 0.34327 0.34378 Eigenvalues --- 0.34437 0.34548 0.34732 0.35162 0.40336 Eigenvalues --- 0.42051 0.52110 0.57969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.71756 0.15997 0.10998 0.01271 -0.00022 Iteration 1 RMS(Cart)= 0.00014965 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R2 2.05765 0.00000 0.00001 0.00000 0.00001 2.05766 R3 2.05593 0.00001 0.00001 0.00001 0.00002 2.05594 R4 2.86504 0.00000 -0.00001 0.00001 -0.00001 2.86503 R5 2.91143 0.00000 0.00000 0.00001 0.00001 2.91144 R6 2.86808 0.00000 -0.00001 0.00000 -0.00001 2.86806 R7 2.80918 0.00000 0.00008 -0.00007 0.00002 2.80920 R8 2.06490 0.00001 0.00001 0.00000 0.00001 2.06491 R9 2.88017 0.00000 0.00000 0.00000 0.00000 2.88017 R10 2.68894 0.00001 0.00000 0.00004 0.00004 2.68898 R11 2.06060 0.00001 0.00001 0.00000 0.00002 2.06062 R12 2.06286 0.00001 0.00001 0.00001 0.00001 2.06287 R13 2.87680 0.00000 0.00000 0.00000 0.00000 2.87680 R14 2.05718 0.00000 0.00001 0.00000 0.00001 2.05719 R15 2.06143 0.00001 0.00001 0.00001 0.00001 2.06144 R16 2.05847 0.00000 0.00001 0.00000 0.00001 2.05848 R17 2.05616 0.00001 0.00001 0.00001 0.00002 2.05617 R18 2.05971 0.00000 0.00001 0.00000 0.00001 2.05972 R19 2.05617 0.00001 0.00001 0.00001 0.00002 2.05619 R20 2.45065 0.00000 -0.00001 0.00001 0.00000 2.45065 R21 2.68351 0.00000 -0.00001 0.00003 0.00002 2.68352 R22 1.82439 0.00002 0.00002 0.00001 0.00003 1.82442 A1 1.89896 0.00000 0.00000 0.00000 0.00001 1.89897 A2 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A3 1.93250 0.00000 0.00000 -0.00001 -0.00001 1.93249 A4 1.89103 0.00000 -0.00001 0.00000 0.00000 1.89103 A5 1.91612 0.00000 0.00000 -0.00001 -0.00001 1.91611 A6 1.91629 0.00000 0.00000 0.00001 0.00001 1.91631 A7 1.97626 0.00001 0.00002 0.00002 0.00005 1.97630 A8 1.96939 0.00000 0.00001 -0.00002 -0.00001 1.96938 A9 1.88350 0.00000 -0.00003 0.00000 -0.00003 1.88346 A10 1.95984 0.00000 0.00001 0.00001 0.00002 1.95986 A11 1.78345 0.00000 0.00001 0.00000 0.00001 1.78345 A12 1.87737 0.00000 -0.00003 0.00000 -0.00003 1.87734 A13 1.89469 0.00000 0.00001 -0.00001 0.00000 1.89468 A14 1.97930 0.00000 -0.00002 0.00004 0.00001 1.97931 A15 1.93675 -0.00001 0.00001 -0.00004 -0.00004 1.93672 A16 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A17 1.87929 0.00000 0.00001 0.00000 0.00000 1.87930 A18 1.85342 0.00000 0.00000 0.00002 0.00002 1.85344 A19 1.90701 0.00000 -0.00002 0.00000 -0.00002 1.90699 A20 1.89237 0.00000 0.00001 0.00002 0.00003 1.89240 A21 1.95781 0.00000 0.00001 -0.00002 -0.00001 1.95780 A22 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A23 1.91945 0.00000 0.00000 0.00000 -0.00001 1.91945 A24 1.91949 0.00000 0.00000 0.00001 0.00001 1.91950 A25 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A26 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A27 1.93330 0.00000 -0.00001 -0.00001 -0.00002 1.93328 A28 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A29 1.88952 0.00000 0.00000 0.00000 0.00001 1.88952 A30 1.88415 0.00000 0.00000 0.00000 0.00000 1.88415 A31 1.92630 0.00000 0.00000 -0.00001 -0.00001 1.92629 A32 1.93921 0.00000 -0.00001 0.00000 -0.00001 1.93920 A33 1.91185 0.00000 0.00000 0.00001 0.00001 1.91186 A34 1.89848 0.00000 0.00000 0.00001 0.00000 1.89849 A35 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A36 1.89967 0.00000 0.00000 0.00000 0.00000 1.89967 A37 1.98640 -0.00001 0.00000 -0.00003 -0.00003 1.98637 A38 1.92267 -0.00001 0.00000 -0.00002 -0.00002 1.92265 A39 1.78474 -0.00001 0.00000 -0.00002 -0.00002 1.78472 D1 0.86924 0.00000 -0.00012 0.00008 -0.00004 0.86920 D2 3.11986 0.00000 -0.00007 0.00009 0.00002 3.11987 D3 -1.09152 0.00000 -0.00013 0.00007 -0.00005 -1.09158 D4 -1.22785 0.00000 -0.00013 0.00009 -0.00004 -1.22789 D5 1.02277 0.00000 -0.00008 0.00010 0.00002 1.02279 D6 3.09458 0.00000 -0.00013 0.00008 -0.00005 3.09453 D7 2.97814 0.00000 -0.00011 0.00008 -0.00004 2.97811 D8 -1.05443 0.00000 -0.00007 0.00009 0.00002 -1.05441 D9 1.01738 0.00000 -0.00012 0.00007 -0.00005 1.01733 D10 -3.10397 0.00000 0.00010 0.00011 0.00021 -3.10376 D11 1.04237 0.00000 0.00011 0.00009 0.00020 1.04257 D12 -1.04202 0.00000 0.00012 0.00007 0.00019 -1.04182 D13 0.92372 0.00000 0.00006 0.00011 0.00017 0.92389 D14 -1.21314 0.00000 0.00007 0.00009 0.00016 -1.21297 D15 2.98567 0.00000 0.00008 0.00008 0.00015 2.98582 D16 -1.08295 0.00000 0.00008 0.00011 0.00020 -1.08275 D17 3.06338 0.00000 0.00010 0.00009 0.00019 3.06357 D18 0.97900 0.00000 0.00010 0.00008 0.00018 0.97918 D19 -0.99483 0.00000 -0.00014 0.00006 -0.00008 -0.99491 D20 -3.10237 0.00000 -0.00013 0.00006 -0.00007 -3.10244 D21 1.08136 0.00000 -0.00013 0.00006 -0.00007 1.08128 D22 1.26423 0.00000 -0.00009 0.00008 -0.00001 1.26423 D23 -0.84331 0.00000 -0.00008 0.00008 0.00000 -0.84331 D24 -2.94277 0.00000 -0.00008 0.00008 0.00000 -2.94277 D25 -3.07020 0.00000 -0.00009 0.00008 -0.00001 -3.07021 D26 1.10544 0.00000 -0.00009 0.00008 0.00000 1.10544 D27 -0.99402 0.00000 -0.00008 0.00008 -0.00001 -0.99402 D28 -1.05888 0.00000 0.00008 0.00007 0.00015 -1.05873 D29 3.13694 0.00000 0.00006 0.00004 0.00010 3.13704 D30 1.07076 0.00000 0.00006 0.00004 0.00009 1.07085 D31 0.80273 0.00000 -0.00004 -0.00004 -0.00008 0.80264 D32 -1.22412 0.00000 -0.00004 -0.00005 -0.00009 -1.22421 D33 2.93595 0.00000 -0.00006 -0.00006 -0.00011 2.93583 D34 -1.32121 0.00000 -0.00004 -0.00005 -0.00009 -1.32130 D35 2.93513 0.00000 -0.00003 -0.00006 -0.00010 2.93503 D36 0.81201 0.00000 -0.00005 -0.00007 -0.00012 0.81189 D37 2.93417 0.00000 -0.00005 -0.00006 -0.00011 2.93407 D38 0.90733 0.00000 -0.00004 -0.00007 -0.00011 0.90721 D39 -1.21579 0.00000 -0.00006 -0.00008 -0.00014 -1.21593 D40 -1.63801 0.00000 0.00007 -0.00005 0.00003 -1.63798 D41 0.43325 0.00000 0.00009 -0.00008 0.00001 0.43326 D42 2.48690 0.00000 0.00009 -0.00008 0.00002 2.48692 D43 0.99436 0.00000 0.00005 0.00001 0.00006 0.99442 D44 -1.09986 0.00000 0.00004 0.00001 0.00005 -1.09981 D45 3.09084 0.00000 0.00005 0.00001 0.00006 3.09090 D46 3.12049 0.00000 0.00003 0.00000 0.00002 3.12051 D47 1.02626 0.00000 0.00002 -0.00001 0.00002 1.02628 D48 -1.06622 0.00000 0.00003 -0.00001 0.00002 -1.06620 D49 -1.11316 0.00000 0.00002 0.00000 0.00002 -1.11314 D50 3.07580 0.00000 0.00002 0.00000 0.00002 3.07581 D51 0.98331 0.00000 0.00002 0.00000 0.00003 0.98333 D52 1.42767 0.00000 -0.00013 0.00004 -0.00009 1.42758 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000495 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-4.250652D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5161 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5407 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5177 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4866 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5241 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4229 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0916 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5223 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0909 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0881 -DE/DX = 0.0 ! ! R18 R(15,17) 1.09 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0881 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2968 -DE/DX = 0.0 ! ! R21 R(21,22) 1.42 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9654 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8026 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.3404 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7241 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3483 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.7854 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7954 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.2312 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.8378 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.9164 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.2905 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.184 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.5656 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.5575 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.4055 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.9679 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.8869 -DE/DX = 0.0 ! ! A17 A(7,6,21) 107.6756 -DE/DX = 0.0 ! ! A18 A(8,6,21) 106.1929 -DE/DX = 0.0 ! ! A19 A(6,8,9) 109.2635 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.4249 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.1742 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.8675 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.9766 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9786 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.7229 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.9628 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.77 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0578 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.2614 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9538 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.3688 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.1086 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.541 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.775 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.1383 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8429 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.8125 -DE/DX = 0.0 ! ! A38 A(6,21,22) 110.1609 -DE/DX = 0.0 ! ! A39 A(21,22,23) 102.2583 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 49.8038 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.7545 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.5395 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -70.3505 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.6003 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 177.3062 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 170.635 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.4143 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 58.2916 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -177.8443 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 59.7231 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) -59.7032 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 52.9251 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -69.5075 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 171.0662 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -62.0484 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 175.519 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 56.0927 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -56.9995 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -177.7527 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 61.9571 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 72.4353 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -48.3179 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -168.6081 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -175.9095 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 63.3373 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -56.9529 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -60.6692 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 179.7333 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 61.3498 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 45.9929 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -70.1366 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 168.2175 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -75.6997 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 168.1708 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 46.5249 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 168.1156 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 51.9861 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -69.6598 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -93.8509 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 24.8237 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 142.4891 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 56.9728 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -63.0175 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 177.0919 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 178.7908 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 58.8006 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -61.0901 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -63.7796 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 176.2301 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 56.3395 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) 81.7997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.744443 -0.069560 2.129311 2 6 0 -1.026860 -0.884859 1.465704 3 1 0 -0.458743 -1.772652 1.738998 4 1 0 -2.085126 -1.102863 1.592911 5 6 0 -0.747560 -0.521581 0.020500 6 6 0 0.675963 0.022797 -0.205070 7 1 0 0.781459 0.294795 -1.258100 8 6 0 1.770306 -0.962504 0.188042 9 1 0 1.528016 -1.947612 -0.211806 10 1 0 1.776841 -1.054984 1.275717 11 6 0 3.142284 -0.524156 -0.304952 12 1 0 3.387521 0.467928 0.070157 13 1 0 3.172991 -0.490690 -1.394867 14 1 0 3.913016 -1.216461 0.031572 15 6 0 -1.096479 -1.638782 -0.945726 16 1 0 -0.555465 -2.546504 -0.686414 17 1 0 -0.848296 -1.363147 -1.970629 18 1 0 -2.162033 -1.851092 -0.887124 19 8 0 -1.591043 0.652073 -0.327237 20 8 0 -2.864441 0.432646 -0.217340 21 8 0 0.901203 1.195502 0.568718 22 8 0 0.616280 2.353149 -0.202783 23 1 0 -0.343812 2.419400 -0.126091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088506 0.000000 3 H 1.770449 1.088863 0.000000 4 H 1.775633 1.087950 1.764959 0.000000 5 C 2.156714 1.516112 2.145187 2.144632 0.000000 6 C 2.734121 2.552437 2.879339 3.481876 1.540665 7 H 3.733053 3.475732 3.846431 4.277736 2.153877 8 C 3.299975 3.076132 2.833808 4.105815 2.561666 9 H 3.764568 3.235874 2.789885 4.126185 2.695510 10 H 2.838407 2.815276 2.393222 3.875267 2.869266 11 C 4.608572 4.543907 4.324797 5.591297 3.903436 12 H 4.647809 4.823313 4.753838 5.893728 4.252115 13 H 5.286158 5.096763 4.965282 6.078599 4.168325 14 H 5.235247 5.154520 4.726196 6.199064 4.712107 15 C 3.470193 2.527497 2.762674 2.776564 1.517720 16 H 3.754899 2.759509 2.547709 3.101497 2.153356 17 H 4.300425 3.474051 3.752436 3.781046 2.164018 18 H 3.779192 2.785323 3.131112 2.591588 2.142921 19 O 2.696686 2.427983 3.380934 2.647808 1.486556 20 O 3.202089 2.818716 3.804993 2.498425 2.334160 21 O 2.596918 2.974881 3.468277 3.905076 2.442813 22 O 3.627637 3.996055 4.684914 4.739845 3.189669 23 H 3.382642 3.730751 4.589670 4.288763 2.972183 6 7 8 9 10 6 C 0.000000 7 H 1.092696 0.000000 8 C 1.524120 2.156373 0.000000 9 H 2.146754 2.584660 1.090422 0.000000 10 H 2.136884 3.038571 1.091619 1.752548 0.000000 11 C 2.528215 2.674447 1.522339 2.154243 2.155163 12 H 2.761600 2.930153 2.162270 3.061387 2.523276 13 H 2.813260 2.520936 2.166964 2.495635 3.065890 14 H 3.474229 3.708611 2.163373 2.506400 2.477340 15 C 2.539875 2.713475 3.156143 2.742624 3.678532 16 H 2.889536 3.191735 2.946683 2.219193 3.393264 17 H 2.713191 2.431578 3.417229 3.013622 4.186296 18 H 3.468555 3.661502 4.172392 3.752576 4.563594 19 O 2.355892 2.573503 3.764444 4.062045 4.101968 20 O 3.564069 3.794044 4.857124 4.995932 5.097426 21 O 1.422926 2.040313 2.357381 3.298678 2.516203 22 O 2.331117 2.319009 3.532432 4.396349 3.892073 23 H 2.605741 2.657372 4.000681 4.752040 4.305064 11 12 13 14 15 11 C 0.000000 12 H 1.088613 0.000000 13 H 1.090861 1.763878 0.000000 14 H 1.089294 1.764879 1.763266 0.000000 15 C 4.429457 5.057321 4.443896 5.121377 0.000000 16 H 4.231873 5.020591 4.316209 4.717185 1.088072 17 H 4.404897 5.045769 4.154929 5.167245 1.089952 18 H 5.498677 6.090302 5.529102 6.176809 1.088078 19 O 4.877335 4.997792 5.014156 5.823644 2.423868 20 O 6.083082 6.258667 6.220105 6.979644 2.819051 21 O 2.956851 2.638125 3.443825 3.895781 3.783839 22 O 3.830146 3.362786 4.005653 4.864720 4.406929 23 H 4.566112 4.215400 4.737755 5.600440 4.207986 16 17 18 19 20 16 H 0.000000 17 H 1.770676 0.000000 18 H 1.762085 1.771433 0.000000 19 O 3.381172 2.704352 2.627800 0.000000 20 O 3.798255 3.219275 2.481420 1.296830 0.000000 21 O 4.207119 4.006959 4.559015 2.703579 3.921723 22 O 5.060977 4.368194 5.085566 2.789521 3.975420 23 H 5.001896 4.238453 4.703424 2.172439 3.210777 21 22 23 21 O 0.000000 22 O 1.420050 0.000000 23 H 1.879029 0.965426 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 -0.746872 -0.048630 2.127372 2 6 0 -1.029947 -0.869096 1.470449 3 1 0 -0.462707 -1.755142 1.751133 4 1 0 -2.088437 -1.085055 1.599265 5 6 0 -0.750072 -0.517983 0.022351 6 6 0 0.673998 0.023187 -0.207449 7 1 0 0.779919 0.286412 -1.262663 8 6 0 1.767352 -0.959870 0.193942 9 1 0 1.524203 -1.948007 -0.197828 10 1 0 1.773624 -1.043404 1.282342 11 6 0 3.139820 -0.526879 -0.302409 12 1 0 3.385927 0.468028 0.064566 13 1 0 3.170735 -0.502410 -1.392557 14 1 0 3.909848 -1.217113 0.039931 15 6 0 -1.099882 -1.642769 -0.934709 16 1 0 -0.559761 -2.548834 -0.667845 17 1 0 -0.851275 -1.375809 -1.961803 18 1 0 -2.165644 -1.853592 -0.874542 19 8 0 -1.592398 0.653559 -0.335174 20 8 0 -2.866018 0.436237 -0.223691 21 8 0 0.900212 1.202008 0.556703 22 8 0 0.616500 2.353534 -0.224346 23 1 0 -0.343542 2.421313 -0.148365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8280094 0.9955754 0.7783919 ********************************************************************** 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 -- -19.38038 -19.33147 -19.31670 -19.30723 -10.37216 Alpha occ. eigenvalues -- -10.35463 -10.30038 -10.29588 -10.28997 -10.27951 Alpha occ. eigenvalues -- -1.31701 -1.23950 -1.03192 -0.99238 -0.90085 Alpha occ. eigenvalues -- -0.87391 -0.81543 -0.78606 -0.71702 -0.67562 Alpha occ. eigenvalues -- -0.64418 -0.62045 -0.60683 -0.60679 -0.55941 Alpha occ. eigenvalues -- -0.54915 -0.54412 -0.52427 -0.51150 -0.49888 Alpha occ. eigenvalues -- -0.48842 -0.48607 -0.47231 -0.45513 -0.44512 Alpha occ. eigenvalues -- -0.43870 -0.43072 -0.38603 -0.37327 -0.37159 Alpha occ. eigenvalues -- -0.36360 Alpha virt. eigenvalues -- 0.02653 0.03489 0.03611 0.04236 0.05230 Alpha virt. eigenvalues -- 0.05376 0.05581 0.05838 0.06109 0.07570 Alpha virt. eigenvalues -- 0.07828 0.08261 0.08583 0.09867 0.10568 Alpha virt. eigenvalues -- 0.11122 0.11169 0.11328 0.11817 0.11961 Alpha virt. eigenvalues -- 0.12497 0.12609 0.13375 0.13879 0.14138 Alpha virt. eigenvalues -- 0.14414 0.14592 0.15296 0.15816 0.16174 Alpha virt. eigenvalues -- 0.16495 0.17178 0.17651 0.17758 0.18123 Alpha virt. eigenvalues -- 0.19264 0.19592 0.20184 0.20504 0.20726 Alpha virt. eigenvalues -- 0.21374 0.21543 0.22008 0.22603 0.22888 Alpha virt. eigenvalues -- 0.23721 0.23977 0.24454 0.24814 0.25146 Alpha virt. eigenvalues -- 0.25592 0.26397 0.26906 0.26936 0.27484 Alpha virt. eigenvalues -- 0.28131 0.28277 0.28482 0.28813 0.30355 Alpha virt. eigenvalues -- 0.30543 0.30869 0.31139 0.31629 0.32027 Alpha virt. eigenvalues -- 0.32325 0.33061 0.33401 0.34568 0.34870 Alpha virt. eigenvalues -- 0.35302 0.35663 0.35986 0.36419 0.36553 Alpha virt. eigenvalues -- 0.37142 0.37453 0.37796 0.38752 0.39020 Alpha virt. eigenvalues -- 0.39190 0.39257 0.39604 0.40694 0.40936 Alpha virt. eigenvalues -- 0.41068 0.41489 0.42149 0.42400 0.42777 Alpha virt. eigenvalues -- 0.42853 0.43145 0.44156 0.44438 0.44869 Alpha virt. eigenvalues -- 0.45224 0.46016 0.46492 0.46678 0.46958 Alpha virt. eigenvalues -- 0.47512 0.47938 0.48534 0.48789 0.49033 Alpha virt. eigenvalues -- 0.49464 0.49691 0.50797 0.50818 0.51696 Alpha virt. eigenvalues -- 0.52221 0.53232 0.53633 0.53894 0.54088 Alpha virt. eigenvalues -- 0.54672 0.55051 0.55772 0.56706 0.57016 Alpha virt. eigenvalues -- 0.57456 0.57820 0.58279 0.58819 0.59791 Alpha virt. eigenvalues -- 0.60089 0.60776 0.60968 0.61196 0.61843 Alpha virt. eigenvalues -- 0.62673 0.63253 0.63727 0.64161 0.64863 Alpha virt. eigenvalues -- 0.65833 0.66376 0.67022 0.67984 0.68106 Alpha virt. eigenvalues -- 0.68810 0.69422 0.70077 0.70474 0.71328 Alpha virt. eigenvalues -- 0.71683 0.72225 0.73235 0.74094 0.74487 Alpha virt. eigenvalues -- 0.75529 0.75906 0.76762 0.76973 0.77527 Alpha virt. eigenvalues -- 0.78264 0.78819 0.79029 0.80090 0.80217 Alpha virt. eigenvalues -- 0.81314 0.81857 0.82096 0.82579 0.83265 Alpha virt. eigenvalues -- 0.83817 0.84052 0.84654 0.84802 0.86160 Alpha virt. eigenvalues -- 0.86622 0.87344 0.88199 0.88363 0.89136 Alpha virt. eigenvalues -- 0.89472 0.89645 0.90252 0.90617 0.91029 Alpha virt. eigenvalues -- 0.91555 0.92074 0.92508 0.93017 0.93409 Alpha virt. eigenvalues -- 0.94830 0.95048 0.95446 0.96890 0.97202 Alpha virt. eigenvalues -- 0.97597 0.98242 0.98926 0.99091 0.99649 Alpha virt. eigenvalues -- 0.99988 1.00786 1.01686 1.01976 1.02553 Alpha virt. eigenvalues -- 1.03490 1.03889 1.04344 1.04924 1.05527 Alpha virt. eigenvalues -- 1.05796 1.06833 1.07070 1.08560 1.08669 Alpha virt. eigenvalues -- 1.09435 1.10067 1.10724 1.10897 1.11623 Alpha virt. eigenvalues -- 1.12135 1.13173 1.13404 1.13947 1.14313 Alpha virt. eigenvalues -- 1.14722 1.15655 1.16312 1.16891 1.17508 Alpha virt. eigenvalues -- 1.18670 1.19299 1.20486 1.20879 1.21698 Alpha virt. eigenvalues -- 1.22224 1.22609 1.23882 1.24302 1.25227 Alpha virt. eigenvalues -- 1.25644 1.26110 1.27288 1.28092 1.28635 Alpha virt. eigenvalues -- 1.28950 1.29402 1.30463 1.31057 1.31682 Alpha virt. eigenvalues -- 1.32713 1.34425 1.34748 1.35573 1.36794 Alpha virt. eigenvalues -- 1.37261 1.37626 1.38796 1.39171 1.39629 Alpha virt. eigenvalues -- 1.40176 1.40855 1.41278 1.42235 1.42478 Alpha virt. eigenvalues -- 1.43110 1.44307 1.44730 1.45064 1.45652 Alpha virt. eigenvalues -- 1.46799 1.47075 1.48452 1.48650 1.49595 Alpha virt. eigenvalues -- 1.50196 1.50660 1.51778 1.52367 1.53264 Alpha virt. eigenvalues -- 1.53844 1.54591 1.54761 1.55542 1.55938 Alpha virt. eigenvalues -- 1.56202 1.56791 1.56939 1.58348 1.58932 Alpha virt. eigenvalues -- 1.59636 1.59882 1.60605 1.61037 1.61625 Alpha virt. eigenvalues -- 1.62935 1.63112 1.63643 1.64548 1.65027 Alpha virt. eigenvalues -- 1.65846 1.66119 1.66595 1.67247 1.67769 Alpha virt. eigenvalues -- 1.68256 1.69614 1.69706 1.70890 1.71305 Alpha virt. eigenvalues -- 1.73040 1.73985 1.74577 1.75399 1.75980 Alpha virt. eigenvalues -- 1.76542 1.77263 1.77836 1.78958 1.79006 Alpha virt. eigenvalues -- 1.79900 1.80405 1.81519 1.82344 1.82685 Alpha virt. eigenvalues -- 1.83356 1.83462 1.85199 1.85442 1.85895 Alpha virt. eigenvalues -- 1.87113 1.87919 1.88809 1.89453 1.90232 Alpha virt. eigenvalues -- 1.91287 1.92199 1.92982 1.93997 1.94724 Alpha virt. eigenvalues -- 1.95779 1.96633 1.97408 1.98579 1.98949 Alpha virt. eigenvalues -- 1.99708 2.00824 2.01399 2.02712 2.03474 Alpha virt. eigenvalues -- 2.04618 2.05819 2.06605 2.06946 2.08669 Alpha virt. eigenvalues -- 2.09042 2.10061 2.10683 2.12317 2.12479 Alpha virt. eigenvalues -- 2.13208 2.14050 2.14716 2.15446 2.16403 Alpha virt. eigenvalues -- 2.16737 2.18030 2.19423 2.19782 2.20726 Alpha virt. eigenvalues -- 2.20956 2.22668 2.23292 2.24243 2.25713 Alpha virt. eigenvalues -- 2.25859 2.26506 2.28556 2.28605 2.29938 Alpha virt. eigenvalues -- 2.31241 2.31748 2.32514 2.32842 2.34032 Alpha virt. eigenvalues -- 2.34209 2.34956 2.36093 2.37223 2.38649 Alpha virt. eigenvalues -- 2.38823 2.39811 2.41647 2.42555 2.44251 Alpha virt. eigenvalues -- 2.44529 2.46786 2.48828 2.49659 2.51071 Alpha virt. eigenvalues -- 2.52544 2.54053 2.55177 2.56748 2.57258 Alpha virt. eigenvalues -- 2.58209 2.59695 2.62120 2.62248 2.63534 Alpha virt. eigenvalues -- 2.65824 2.67138 2.68839 2.70080 2.71627 Alpha virt. eigenvalues -- 2.72787 2.75824 2.76093 2.78852 2.80566 Alpha virt. eigenvalues -- 2.81049 2.82070 2.85143 2.86220 2.89623 Alpha virt. eigenvalues -- 2.91139 2.92064 2.93656 2.95572 2.97546 Alpha virt. eigenvalues -- 2.99824 3.00334 3.02490 3.03491 3.08115 Alpha virt. eigenvalues -- 3.09016 3.11177 3.13155 3.14040 3.15867 Alpha virt. eigenvalues -- 3.17594 3.20342 3.23146 3.24102 3.25197 Alpha virt. eigenvalues -- 3.26671 3.26937 3.28908 3.30945 3.31023 Alpha virt. eigenvalues -- 3.32928 3.33228 3.35701 3.36390 3.38616 Alpha virt. eigenvalues -- 3.39179 3.40309 3.41936 3.44049 3.44894 Alpha virt. eigenvalues -- 3.45368 3.45838 3.47754 3.48260 3.50501 Alpha virt. eigenvalues -- 3.51286 3.52194 3.52737 3.53750 3.54838 Alpha virt. eigenvalues -- 3.55408 3.56475 3.57354 3.58486 3.59060 Alpha virt. eigenvalues -- 3.60623 3.61704 3.62974 3.63677 3.64257 Alpha virt. eigenvalues -- 3.65191 3.66992 3.68448 3.69430 3.70541 Alpha virt. eigenvalues -- 3.71720 3.72852 3.73895 3.74176 3.75813 Alpha virt. eigenvalues -- 3.76000 3.77236 3.78434 3.79470 3.80597 Alpha virt. eigenvalues -- 3.80988 3.82603 3.84103 3.85390 3.86079 Alpha virt. eigenvalues -- 3.87216 3.88024 3.89372 3.90769 3.91511 Alpha virt. eigenvalues -- 3.92287 3.94021 3.95317 3.96804 3.97763 Alpha virt. eigenvalues -- 3.98409 4.00330 4.01168 4.02046 4.02970 Alpha virt. eigenvalues -- 4.04517 4.04983 4.06052 4.06490 4.08448 Alpha virt. eigenvalues -- 4.08983 4.09877 4.10606 4.11268 4.12748 Alpha virt. eigenvalues -- 4.13818 4.15276 4.16918 4.17673 4.19178 Alpha virt. eigenvalues -- 4.19797 4.20172 4.21665 4.23561 4.24824 Alpha virt. eigenvalues -- 4.25321 4.26320 4.28754 4.30445 4.32577 Alpha virt. eigenvalues -- 4.33432 4.34583 4.35675 4.38571 4.38757 Alpha virt. eigenvalues -- 4.40586 4.41809 4.42290 4.45111 4.45965 Alpha virt. eigenvalues -- 4.46823 4.49183 4.50941 4.51367 4.52289 Alpha virt. eigenvalues -- 4.55458 4.56013 4.56916 4.57833 4.59795 Alpha virt. eigenvalues -- 4.60550 4.62138 4.63333 4.64441 4.66533 Alpha virt. eigenvalues -- 4.67021 4.67674 4.69024 4.69511 4.70307 Alpha virt. eigenvalues -- 4.71246 4.72818 4.73638 4.74871 4.76705 Alpha virt. eigenvalues -- 4.77882 4.79153 4.82139 4.83354 4.84583 Alpha virt. eigenvalues -- 4.87797 4.89110 4.89858 4.91245 4.93195 Alpha virt. eigenvalues -- 4.94302 4.94721 4.96636 4.98344 4.98463 Alpha virt. eigenvalues -- 4.99537 5.02090 5.02780 5.04315 5.07021 Alpha virt. eigenvalues -- 5.08063 5.09224 5.10993 5.11080 5.11800 Alpha virt. eigenvalues -- 5.13737 5.14592 5.15180 5.17615 5.18342 Alpha virt. eigenvalues -- 5.19860 5.21213 5.22749 5.23218 5.24162 Alpha virt. eigenvalues -- 5.25897 5.27748 5.28720 5.29214 5.30874 Alpha virt. eigenvalues -- 5.32508 5.34631 5.36193 5.38033 5.40143 Alpha virt. eigenvalues -- 5.40901 5.43421 5.44670 5.45721 5.48746 Alpha virt. eigenvalues -- 5.49799 5.51847 5.53621 5.55745 5.58154 Alpha virt. eigenvalues -- 5.59029 5.59472 5.61554 5.68206 5.69882 Alpha virt. eigenvalues -- 5.73609 5.74282 5.78867 5.80124 5.83546 Alpha virt. eigenvalues -- 5.85083 5.86871 5.89238 5.91528 5.95183 Alpha virt. eigenvalues -- 5.96316 5.97859 5.99467 6.00375 6.03320 Alpha virt. eigenvalues -- 6.05686 6.06565 6.06946 6.09899 6.12980 Alpha virt. eigenvalues -- 6.14832 6.20947 6.26276 6.28561 6.29838 Alpha virt. eigenvalues -- 6.33501 6.34435 6.40778 6.42583 6.47626 Alpha virt. eigenvalues -- 6.50543 6.51094 6.52128 6.56016 6.59018 Alpha virt. eigenvalues -- 6.60334 6.61239 6.65063 6.66103 6.67302 Alpha virt. eigenvalues -- 6.67818 6.69703 6.71213 6.73732 6.76300 Alpha virt. eigenvalues -- 6.78620 6.81470 6.83232 6.84794 6.87532 Alpha virt. eigenvalues -- 6.92659 6.92818 6.98035 7.00213 7.02500 Alpha virt. eigenvalues -- 7.04886 7.07549 7.11970 7.13240 7.16518 Alpha virt. eigenvalues -- 7.22597 7.24026 7.27055 7.30519 7.33185 Alpha virt. eigenvalues -- 7.37598 7.42406 7.46788 7.48528 7.55171 Alpha virt. eigenvalues -- 7.70798 7.78669 7.86114 7.89251 8.02924 Alpha virt. eigenvalues -- 8.23870 8.36521 8.43256 13.79843 15.67041 Alpha virt. eigenvalues -- 15.79774 15.96026 17.55811 17.88128 18.01090 Alpha virt. eigenvalues -- 18.25817 18.57852 19.76823 Beta occ. eigenvalues -- -19.37154 -19.31668 -19.31454 -19.30723 -10.37248 Beta occ. eigenvalues -- -10.35463 -10.30039 -10.29570 -10.28978 -10.27951 Beta occ. eigenvalues -- -1.28858 -1.23918 -1.02924 -0.97048 -0.89180 Beta occ. eigenvalues -- -0.86592 -0.81419 -0.78497 -0.71217 -0.67038 Beta occ. eigenvalues -- -0.64228 -0.61679 -0.59696 -0.55948 -0.55509 Beta occ. eigenvalues -- -0.54797 -0.53894 -0.51831 -0.50236 -0.49504 Beta occ. eigenvalues -- -0.48576 -0.47560 -0.47057 -0.44783 -0.44130 Beta occ. eigenvalues -- -0.43836 -0.42832 -0.38369 -0.36486 -0.35353 Beta virt. eigenvalues -- -0.03925 0.02661 0.03507 0.03635 0.04245 Beta virt. eigenvalues -- 0.05264 0.05405 0.05580 0.05853 0.06116 Beta virt. eigenvalues -- 0.07629 0.07844 0.08283 0.08625 0.09886 Beta virt. eigenvalues -- 0.10601 0.11167 0.11210 0.11338 0.11938 Beta virt. eigenvalues -- 0.11994 0.12543 0.12735 0.13405 0.13934 Beta virt. eigenvalues -- 0.14158 0.14485 0.14612 0.15324 0.15835 Beta virt. eigenvalues -- 0.16230 0.16534 0.17211 0.17800 0.17945 Beta virt. eigenvalues -- 0.18221 0.19339 0.19745 0.20226 0.20590 Beta virt. eigenvalues -- 0.20738 0.21392 0.21616 0.22144 0.22705 Beta virt. eigenvalues -- 0.23011 0.23807 0.24217 0.24587 0.25004 Beta virt. eigenvalues -- 0.25263 0.25853 0.26449 0.27012 0.27076 Beta virt. eigenvalues -- 0.27608 0.28195 0.28428 0.28528 0.28942 Beta virt. eigenvalues -- 0.30398 0.30616 0.30946 0.31202 0.31633 Beta virt. eigenvalues -- 0.32101 0.32482 0.33097 0.33466 0.34597 Beta virt. eigenvalues -- 0.34891 0.35338 0.35706 0.36029 0.36452 Beta virt. eigenvalues -- 0.36586 0.37174 0.37474 0.37840 0.38769 Beta virt. eigenvalues -- 0.39026 0.39220 0.39285 0.39614 0.40741 Beta virt. eigenvalues -- 0.40981 0.41089 0.41505 0.42177 0.42413 Beta virt. eigenvalues -- 0.42812 0.42879 0.43165 0.44220 0.44466 Beta virt. eigenvalues -- 0.44872 0.45348 0.46028 0.46507 0.46717 Beta virt. eigenvalues -- 0.47017 0.47548 0.47978 0.48552 0.48800 Beta virt. eigenvalues -- 0.49081 0.49484 0.49707 0.50800 0.50833 Beta virt. eigenvalues -- 0.51738 0.52230 0.53253 0.53645 0.53909 Beta virt. eigenvalues -- 0.54114 0.54689 0.55077 0.55780 0.56722 Beta virt. eigenvalues -- 0.57043 0.57472 0.57847 0.58302 0.58859 Beta virt. eigenvalues -- 0.59855 0.60129 0.60818 0.61010 0.61208 Beta virt. eigenvalues -- 0.61879 0.62741 0.63309 0.63783 0.64185 Beta virt. eigenvalues -- 0.64920 0.65853 0.66425 0.67171 0.68034 Beta virt. eigenvalues -- 0.68325 0.68841 0.69468 0.70178 0.70546 Beta virt. eigenvalues -- 0.71359 0.71710 0.72290 0.73296 0.74157 Beta virt. eigenvalues -- 0.74549 0.75598 0.76011 0.76892 0.77086 Beta virt. eigenvalues -- 0.77544 0.78368 0.78861 0.79141 0.80122 Beta virt. eigenvalues -- 0.80408 0.81343 0.82061 0.82194 0.82699 Beta virt. eigenvalues -- 0.83443 0.83829 0.84090 0.84717 0.84843 Beta virt. eigenvalues -- 0.86183 0.86673 0.87408 0.88320 0.88435 Beta virt. eigenvalues -- 0.89167 0.89495 0.89715 0.90276 0.90640 Beta virt. eigenvalues -- 0.91109 0.91558 0.92173 0.92605 0.93066 Beta virt. eigenvalues -- 0.93450 0.94884 0.95112 0.95497 0.96908 Beta virt. eigenvalues -- 0.97258 0.97674 0.98315 0.99083 0.99131 Beta virt. eigenvalues -- 0.99664 1.00053 1.00857 1.01729 1.02137 Beta virt. eigenvalues -- 1.02615 1.03596 1.03910 1.04424 1.04962 Beta virt. eigenvalues -- 1.05570 1.05822 1.06855 1.07128 1.08594 Beta virt. eigenvalues -- 1.08755 1.09684 1.10115 1.10806 1.10967 Beta virt. eigenvalues -- 1.11639 1.12172 1.13223 1.13444 1.13987 Beta virt. eigenvalues -- 1.14413 1.14743 1.15686 1.16354 1.16950 Beta virt. eigenvalues -- 1.17569 1.18707 1.19354 1.20545 1.20899 Beta virt. eigenvalues -- 1.21711 1.22248 1.22642 1.23912 1.24312 Beta virt. eigenvalues -- 1.25272 1.25682 1.26190 1.27330 1.28118 Beta virt. eigenvalues -- 1.28674 1.28989 1.29414 1.30515 1.31085 Beta virt. eigenvalues -- 1.31735 1.32777 1.34455 1.34785 1.35626 Beta virt. eigenvalues -- 1.36837 1.37291 1.37684 1.38887 1.39294 Beta virt. eigenvalues -- 1.39772 1.40212 1.40896 1.41293 1.42276 Beta virt. eigenvalues -- 1.42551 1.43125 1.44355 1.44973 1.45209 Beta virt. eigenvalues -- 1.45687 1.46977 1.47139 1.48502 1.48785 Beta virt. eigenvalues -- 1.49647 1.50314 1.50675 1.51840 1.52395 Beta virt. eigenvalues -- 1.53326 1.54031 1.54712 1.54870 1.55675 Beta virt. eigenvalues -- 1.56132 1.56233 1.56825 1.56980 1.58421 Beta virt. eigenvalues -- 1.58955 1.59716 1.59964 1.60662 1.61108 Beta virt. eigenvalues -- 1.61670 1.62958 1.63138 1.63699 1.64577 Beta virt. eigenvalues -- 1.65163 1.65979 1.66146 1.66653 1.67258 Beta virt. eigenvalues -- 1.67788 1.68359 1.69691 1.69760 1.71308 Beta virt. eigenvalues -- 1.71423 1.73103 1.74048 1.74648 1.75468 Beta virt. eigenvalues -- 1.76054 1.76575 1.77355 1.77909 1.79038 Beta virt. eigenvalues -- 1.79089 1.79982 1.80486 1.81560 1.82432 Beta virt. eigenvalues -- 1.82761 1.83436 1.83502 1.85244 1.85559 Beta virt. eigenvalues -- 1.85975 1.87159 1.87986 1.88888 1.89637 Beta virt. eigenvalues -- 1.90289 1.91458 1.92301 1.93094 1.94033 Beta virt. eigenvalues -- 1.94851 1.95904 1.96785 1.97528 1.98783 Beta virt. eigenvalues -- 1.99112 1.99833 2.01010 2.01454 2.02812 Beta virt. eigenvalues -- 2.03558 2.04684 2.05887 2.06737 2.07038 Beta virt. eigenvalues -- 2.08778 2.09096 2.10200 2.10994 2.12410 Beta virt. eigenvalues -- 2.12774 2.13315 2.14218 2.14923 2.15921 Beta virt. eigenvalues -- 2.16618 2.17165 2.18107 2.19781 2.20267 Beta virt. eigenvalues -- 2.20886 2.21341 2.22881 2.23719 2.24770 Beta virt. eigenvalues -- 2.25796 2.26414 2.26724 2.28731 2.28968 Beta virt. eigenvalues -- 2.30204 2.31474 2.32070 2.32824 2.33264 Beta virt. eigenvalues -- 2.34197 2.34369 2.35154 2.36494 2.37389 Beta virt. eigenvalues -- 2.38866 2.39066 2.39989 2.41774 2.42962 Beta virt. eigenvalues -- 2.44426 2.44654 2.46903 2.48961 2.49784 Beta virt. eigenvalues -- 2.51383 2.52758 2.54256 2.55311 2.57027 Beta virt. eigenvalues -- 2.57463 2.58447 2.59841 2.62321 2.62372 Beta virt. eigenvalues -- 2.64064 2.66092 2.67282 2.69062 2.70350 Beta virt. eigenvalues -- 2.71977 2.72946 2.75987 2.76303 2.78934 Beta virt. eigenvalues -- 2.80916 2.81173 2.82299 2.85372 2.86415 Beta virt. eigenvalues -- 2.89807 2.91352 2.92239 2.93987 2.95777 Beta virt. eigenvalues -- 2.97694 3.00158 3.00396 3.02864 3.03634 Beta virt. eigenvalues -- 3.08233 3.09222 3.11500 3.13338 3.14191 Beta virt. eigenvalues -- 3.15967 3.17775 3.20435 3.23187 3.24269 Beta virt. eigenvalues -- 3.25569 3.26790 3.27046 3.29080 3.31079 Beta virt. eigenvalues -- 3.31366 3.33204 3.33331 3.35950 3.36671 Beta virt. eigenvalues -- 3.38896 3.39300 3.40365 3.42123 3.44126 Beta virt. eigenvalues -- 3.45054 3.45550 3.45918 3.47893 3.48347 Beta virt. eigenvalues -- 3.50570 3.51381 3.52219 3.52865 3.53844 Beta virt. eigenvalues -- 3.54877 3.55438 3.56548 3.57425 3.58526 Beta virt. eigenvalues -- 3.59146 3.60673 3.61802 3.63073 3.63737 Beta virt. eigenvalues -- 3.64317 3.65237 3.67096 3.68493 3.69511 Beta virt. eigenvalues -- 3.70588 3.71782 3.72878 3.73964 3.74226 Beta virt. eigenvalues -- 3.75850 3.76063 3.77338 3.78508 3.79544 Beta virt. eigenvalues -- 3.80637 3.81068 3.82660 3.84123 3.85456 Beta virt. eigenvalues -- 3.86133 3.87257 3.88089 3.89413 3.90819 Beta virt. eigenvalues -- 3.91534 3.92386 3.94043 3.95379 3.96927 Beta virt. eigenvalues -- 3.97848 3.98527 4.00359 4.01245 4.02116 Beta virt. eigenvalues -- 4.03088 4.04559 4.05078 4.06082 4.06541 Beta virt. eigenvalues -- 4.08491 4.09083 4.09962 4.10634 4.11326 Beta virt. eigenvalues -- 4.12813 4.13911 4.15364 4.17084 4.17714 Beta virt. eigenvalues -- 4.19227 4.19924 4.20372 4.21716 4.23663 Beta virt. eigenvalues -- 4.24904 4.25354 4.26355 4.28777 4.30467 Beta virt. eigenvalues -- 4.32818 4.33479 4.34616 4.35854 4.38597 Beta virt. eigenvalues -- 4.38928 4.40666 4.41906 4.42470 4.45256 Beta virt. eigenvalues -- 4.46205 4.47245 4.49292 4.50973 4.51676 Beta virt. eigenvalues -- 4.52374 4.55610 4.56135 4.57067 4.57972 Beta virt. eigenvalues -- 4.60097 4.60623 4.62274 4.63429 4.64471 Beta virt. eigenvalues -- 4.66596 4.67302 4.67771 4.69504 4.69812 Beta virt. eigenvalues -- 4.70410 4.72809 4.73198 4.73718 4.74982 Beta virt. eigenvalues -- 4.76834 4.78261 4.79523 4.82445 4.83800 Beta virt. eigenvalues -- 4.84705 4.87859 4.89205 4.90057 4.91458 Beta virt. eigenvalues -- 4.93391 4.94514 4.95052 4.96752 4.98540 Beta virt. eigenvalues -- 4.98914 4.99573 5.02394 5.02907 5.04456 Beta virt. eigenvalues -- 5.07063 5.08128 5.09325 5.11058 5.11156 Beta virt. eigenvalues -- 5.11906 5.13759 5.14624 5.15225 5.17702 Beta virt. eigenvalues -- 5.18386 5.19927 5.21309 5.22853 5.23257 Beta virt. eigenvalues -- 5.24204 5.25980 5.27800 5.28769 5.29295 Beta virt. eigenvalues -- 5.30940 5.32588 5.34699 5.36229 5.38068 Beta virt. eigenvalues -- 5.40158 5.40998 5.43444 5.44738 5.45751 Beta virt. eigenvalues -- 5.48765 5.49885 5.51895 5.53650 5.55810 Beta virt. eigenvalues -- 5.58207 5.59059 5.59532 5.61618 5.68239 Beta virt. eigenvalues -- 5.69926 5.73659 5.74565 5.79093 5.80187 Beta virt. eigenvalues -- 5.83779 5.85811 5.86980 5.89364 5.91568 Beta virt. eigenvalues -- 5.95217 5.96408 5.98144 5.99654 6.00634 Beta virt. eigenvalues -- 6.04260 6.05977 6.07126 6.07509 6.10181 Beta virt. eigenvalues -- 6.13896 6.15669 6.21021 6.28570 6.30099 Beta virt. eigenvalues -- 6.32158 6.34634 6.36683 6.41560 6.42826 Beta virt. eigenvalues -- 6.48467 6.51316 6.52380 6.53367 6.56284 Beta virt. eigenvalues -- 6.59095 6.60598 6.62725 6.65962 6.67145 Beta virt. eigenvalues -- 6.68467 6.68930 6.69889 6.71418 6.74380 Beta virt. eigenvalues -- 6.76972 6.79221 6.83067 6.86417 6.87936 Beta virt. eigenvalues -- 6.89783 6.93084 6.94143 6.98519 7.00904 Beta virt. eigenvalues -- 7.05109 7.06592 7.07826 7.12574 7.13640 Beta virt. eigenvalues -- 7.17607 7.24214 7.26268 7.27984 7.31497 Beta virt. eigenvalues -- 7.33481 7.40156 7.43814 7.47554 7.49049 Beta virt. eigenvalues -- 7.57400 7.70928 7.78876 7.86484 7.89794 Beta virt. eigenvalues -- 8.04116 8.23895 8.36564 8.44221 13.82657 Beta virt. eigenvalues -- 15.67411 15.80473 15.96308 17.55818 17.88142 Beta virt. eigenvalues -- 18.01122 18.25819 18.57858 19.76858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.392980 0.466492 -0.014449 0.000151 -0.105460 -0.077833 2 C 0.466492 7.231190 0.305489 0.583390 -0.853876 -0.312553 3 H -0.014449 0.305489 0.440660 -0.026737 0.071981 0.027977 4 H 0.000151 0.583390 -0.026737 0.470653 -0.176276 -0.009632 5 C -0.105460 -0.853876 0.071981 -0.176276 7.708852 -0.445285 6 C -0.077833 -0.312553 0.027977 -0.009632 -0.445285 6.623881 7 H -0.001901 0.043426 0.007961 0.004010 -0.213797 0.284864 8 C 0.003618 -0.001823 -0.013370 0.011039 0.008893 -0.267312 9 H -0.001614 0.008484 -0.002468 0.003653 0.020366 -0.060662 10 H -0.001504 -0.032417 -0.025081 0.001036 -0.004899 -0.109236 11 C 0.001413 0.005553 0.001836 0.000709 -0.058264 0.029299 12 H 0.000207 0.001220 0.000175 0.000006 0.007806 -0.025214 13 H 0.000655 0.006095 0.000535 0.000172 -0.010895 -0.008641 14 H -0.000032 -0.000146 -0.000663 0.000043 -0.002707 -0.007708 15 C 0.001276 -0.210369 -0.036537 -0.092051 -0.717065 -0.191120 16 H -0.000123 -0.028940 -0.007600 -0.003121 0.047433 -0.015806 17 H 0.003930 0.035819 -0.000184 -0.000811 -0.102893 -0.065354 18 H -0.004510 -0.082359 -0.002222 -0.016157 -0.123631 0.017480 19 O 0.035012 0.156383 -0.008030 0.009286 -0.485485 -0.050754 20 O 0.008627 0.058859 0.000906 0.002454 -0.264495 -0.022443 21 O 0.007184 0.037610 0.002870 0.007620 0.010138 -0.222325 22 O -0.000675 -0.003141 0.000738 -0.000654 0.002410 -0.082275 23 H -0.001251 -0.004619 -0.000003 -0.001284 0.014123 -0.021120 7 8 9 10 11 12 1 H -0.001901 0.003618 -0.001614 -0.001504 0.001413 0.000207 2 C 0.043426 -0.001823 0.008484 -0.032417 0.005553 0.001220 3 H 0.007961 -0.013370 -0.002468 -0.025081 0.001836 0.000175 4 H 0.004010 0.011039 0.003653 0.001036 0.000709 0.000006 5 C -0.213797 0.008893 0.020366 -0.004899 -0.058264 0.007806 6 C 0.284864 -0.267312 -0.060662 -0.109236 0.029299 -0.025214 7 H 0.800894 -0.073595 0.037961 -0.010659 -0.021686 -0.009206 8 C -0.073595 6.177821 0.376835 0.516557 -0.161413 0.013278 9 H 0.037961 0.376835 0.428766 -0.026165 -0.061173 -0.001879 10 H -0.010659 0.516557 -0.026165 0.535072 -0.056298 -0.003882 11 C -0.021686 -0.161413 -0.061173 -0.056298 6.185246 0.381116 12 H -0.009206 0.013278 -0.001879 -0.003882 0.381116 0.355092 13 H -0.011929 -0.013086 -0.013307 -0.012344 0.414675 0.012125 14 H -0.005375 -0.039722 -0.014291 0.000350 0.435137 -0.011561 15 C -0.141189 -0.008369 -0.018854 0.017174 -0.009679 0.002002 16 H 0.005048 -0.008634 -0.006615 0.004742 -0.000794 -0.000114 17 H -0.036293 -0.001118 -0.007511 -0.000882 -0.000874 0.000769 18 H -0.007318 0.001916 -0.000815 0.001860 -0.000818 0.000064 19 O 0.023961 0.009030 -0.000374 0.003202 0.001193 0.000114 20 O -0.003373 -0.003951 -0.000679 -0.001363 0.000249 0.000008 21 O -0.162391 0.095981 -0.013125 0.022284 0.010183 -0.009205 22 O 0.005999 -0.019395 0.002787 -0.009472 0.009286 0.004543 23 H 0.006621 -0.000367 0.000387 -0.001074 -0.000470 -0.000019 13 14 15 16 17 18 1 H 0.000655 -0.000032 0.001276 -0.000123 0.003930 -0.004510 2 C 0.006095 -0.000146 -0.210369 -0.028940 0.035819 -0.082359 3 H 0.000535 -0.000663 -0.036537 -0.007600 -0.000184 -0.002222 4 H 0.000172 0.000043 -0.092051 -0.003121 -0.000811 -0.016157 5 C -0.010895 -0.002707 -0.717065 0.047433 -0.102893 -0.123631 6 C -0.008641 -0.007708 -0.191120 -0.015806 -0.065354 0.017480 7 H -0.011929 -0.005375 -0.141189 0.005048 -0.036293 -0.007318 8 C -0.013086 -0.039722 -0.008369 -0.008634 -0.001118 0.001916 9 H -0.013307 -0.014291 -0.018854 -0.006615 -0.007511 -0.000815 10 H -0.012344 0.000350 0.017174 0.004742 -0.000882 0.001860 11 C 0.414675 0.435137 -0.009679 -0.000794 -0.000874 -0.000818 12 H 0.012125 -0.011561 0.002002 -0.000114 0.000769 0.000064 13 H 0.372972 0.004517 0.001189 -0.000504 0.001815 -0.000366 14 H 0.004517 0.372474 0.000855 0.000399 -0.000236 0.000011 15 C 0.001189 0.000855 7.254170 0.338327 0.487563 0.555768 16 H -0.000504 0.000399 0.338327 0.400942 -0.022744 -0.012359 17 H 0.001815 -0.000236 0.487563 -0.022744 0.457282 -0.010082 18 H -0.000366 0.000011 0.555768 -0.012359 -0.010082 0.420763 19 O 0.001161 0.000086 0.140549 -0.000954 0.025611 0.003873 20 O 0.000016 0.000025 0.064515 -0.000890 0.005205 0.004052 21 O 0.001857 0.008511 0.020622 0.005029 0.005279 -0.003269 22 O -0.002950 -0.000550 -0.002581 -0.000552 -0.001572 0.000472 23 H -0.000373 -0.000031 0.000566 0.000200 -0.001990 0.000162 19 20 21 22 23 1 H 0.035012 0.008627 0.007184 -0.000675 -0.001251 2 C 0.156383 0.058859 0.037610 -0.003141 -0.004619 3 H -0.008030 0.000906 0.002870 0.000738 -0.000003 4 H 0.009286 0.002454 0.007620 -0.000654 -0.001284 5 C -0.485485 -0.264495 0.010138 0.002410 0.014123 6 C -0.050754 -0.022443 -0.222325 -0.082275 -0.021120 7 H 0.023961 -0.003373 -0.162391 0.005999 0.006621 8 C 0.009030 -0.003951 0.095981 -0.019395 -0.000367 9 H -0.000374 -0.000679 -0.013125 0.002787 0.000387 10 H 0.003202 -0.001363 0.022284 -0.009472 -0.001074 11 C 0.001193 0.000249 0.010183 0.009286 -0.000470 12 H 0.000114 0.000008 -0.009205 0.004543 -0.000019 13 H 0.001161 0.000016 0.001857 -0.002950 -0.000373 14 H 0.000086 0.000025 0.008511 -0.000550 -0.000031 15 C 0.140549 0.064515 0.020622 -0.002581 0.000566 16 H -0.000954 -0.000890 0.005029 -0.000552 0.000200 17 H 0.025611 0.005205 0.005279 -0.001572 -0.001990 18 H 0.003873 0.004052 -0.003269 0.000472 0.000162 19 O 8.717423 -0.309433 0.016170 -0.031363 0.022633 20 O -0.309433 8.924777 -0.000735 0.003572 -0.000491 21 O 0.016170 -0.000735 8.903460 -0.185425 0.027562 22 O -0.031363 0.003572 -0.185425 8.547791 0.181839 23 H 0.022633 -0.000491 0.027562 0.181839 0.552553 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.009981 -0.014122 -0.001658 -0.005419 0.000435 0.001538 2 C -0.014122 -0.083115 0.014596 -0.012161 0.080500 0.006404 3 H -0.001658 0.014596 -0.004977 0.006276 -0.007815 0.001499 4 H -0.005419 -0.012161 0.006276 -0.005463 0.009489 0.000234 5 C 0.000435 0.080500 -0.007815 0.009489 -0.060451 -0.064087 6 C 0.001538 0.006404 0.001499 0.000234 -0.064087 0.071680 7 H -0.001696 -0.004107 0.000771 0.000007 -0.026832 0.003397 8 C 0.002523 0.001754 -0.000777 -0.000453 -0.011761 -0.007461 9 H -0.001429 -0.005003 0.001594 -0.000196 -0.006864 0.003332 10 H 0.002737 0.004629 -0.001116 -0.000359 -0.005223 -0.004550 11 C -0.000460 -0.001928 0.000096 -0.000068 0.003351 0.001246 12 H 0.000110 0.000421 -0.000044 0.000033 -0.000030 0.000687 13 H -0.000109 -0.000643 0.000015 -0.000029 0.000203 0.000089 14 H 0.000002 0.000005 -0.000011 -0.000001 -0.000205 -0.000217 15 C 0.005901 0.046193 -0.008271 0.007017 0.057905 -0.029254 16 H 0.000218 -0.003476 0.000156 -0.000841 -0.004484 -0.000295 17 H -0.000297 0.000929 -0.000170 0.000748 0.000103 0.010545 18 H 0.000850 0.006597 -0.001025 0.000439 -0.000219 -0.008770 19 O 0.009387 -0.032923 0.000036 -0.008028 0.024361 0.047170 20 O -0.007959 -0.007420 0.001722 0.005315 0.000204 -0.010970 21 O -0.000236 0.000002 -0.000156 0.000101 0.001769 -0.002501 22 O 0.000385 -0.000535 -0.000066 -0.000068 0.000278 -0.000281 23 H 0.000241 0.001143 -0.000021 0.000046 -0.001071 -0.000679 7 8 9 10 11 12 1 H -0.001696 0.002523 -0.001429 0.002737 -0.000460 0.000110 2 C -0.004107 0.001754 -0.005003 0.004629 -0.001928 0.000421 3 H 0.000771 -0.000777 0.001594 -0.001116 0.000096 -0.000044 4 H 0.000007 -0.000453 -0.000196 -0.000359 -0.000068 0.000033 5 C -0.026832 -0.011761 -0.006864 -0.005223 0.003351 -0.000030 6 C 0.003397 -0.007461 0.003332 -0.004550 0.001246 0.000687 7 H 0.023907 -0.002594 0.010943 -0.006249 -0.004152 -0.001083 8 C -0.002594 0.010797 -0.011111 0.005758 0.002657 -0.000395 9 H 0.010943 -0.011111 0.030459 -0.016782 -0.004695 -0.000761 10 H -0.006249 0.005758 -0.016782 0.013328 0.003027 0.000415 11 C -0.004152 0.002657 -0.004695 0.003027 -0.000086 0.000711 12 H -0.001083 -0.000395 -0.000761 0.000415 0.000711 0.000147 13 H -0.000222 0.000883 -0.000208 0.000491 -0.000441 0.000142 14 H -0.000403 0.001203 -0.001388 0.001201 -0.000127 0.000007 15 C 0.002762 0.003994 0.001690 0.000734 0.000788 -0.000358 16 H -0.000573 -0.000377 0.000267 0.000236 -0.000055 0.000028 17 H 0.002702 -0.000349 0.001711 -0.000371 -0.000018 -0.000066 18 H -0.000331 0.000647 -0.000306 0.000060 0.000099 -0.000025 19 O 0.001849 0.001957 -0.000020 0.000910 -0.000236 0.000129 20 O -0.000290 -0.000010 -0.000069 -0.000104 -0.000091 0.000000 21 O 0.000700 0.001138 -0.001204 0.001714 0.000350 -0.000014 22 O -0.001307 0.000919 -0.000273 0.000317 -0.000172 0.000165 23 H 0.000731 -0.000063 0.000075 -0.000058 0.000048 -0.000050 13 14 15 16 17 18 1 H -0.000109 0.000002 0.005901 0.000218 -0.000297 0.000850 2 C -0.000643 0.000005 0.046193 -0.003476 0.000929 0.006597 3 H 0.000015 -0.000011 -0.008271 0.000156 -0.000170 -0.001025 4 H -0.000029 -0.000001 0.007017 -0.000841 0.000748 0.000439 5 C 0.000203 -0.000205 0.057905 -0.004484 0.000103 -0.000219 6 C 0.000089 -0.000217 -0.029254 -0.000295 0.010545 -0.008770 7 H -0.000222 -0.000403 0.002762 -0.000573 0.002702 -0.000331 8 C 0.000883 0.001203 0.003994 -0.000377 -0.000349 0.000647 9 H -0.000208 -0.001388 0.001690 0.000267 0.001711 -0.000306 10 H 0.000491 0.001201 0.000734 0.000236 -0.000371 0.000060 11 C -0.000441 -0.000127 0.000788 -0.000055 -0.000018 0.000099 12 H 0.000142 0.000007 -0.000358 0.000028 -0.000066 -0.000025 13 H -0.000224 -0.000040 0.000153 -0.000003 0.000054 0.000021 14 H -0.000040 -0.000027 -0.000039 -0.000010 -0.000028 0.000001 15 C 0.000153 -0.000039 -0.051970 0.008492 -0.014683 -0.000110 16 H -0.000003 -0.000010 0.008492 -0.001075 -0.001465 0.002398 17 H 0.000054 -0.000028 -0.014683 -0.001465 0.004925 -0.002582 18 H 0.000021 0.000001 -0.000110 0.002398 -0.002582 -0.000716 19 O -0.000007 0.000018 -0.039916 0.000100 0.005166 -0.007213 20 O -0.000023 -0.000005 0.008390 0.001566 -0.006341 0.007393 21 O 0.000035 0.000033 -0.001802 -0.000075 -0.000303 0.000014 22 O -0.000090 0.000019 0.000405 0.000094 -0.000093 -0.000006 23 H 0.000016 -0.000002 -0.000565 -0.000025 -0.000026 -0.000018 19 20 21 22 23 1 H 0.009387 -0.007959 -0.000236 0.000385 0.000241 2 C -0.032923 -0.007420 0.000002 -0.000535 0.001143 3 H 0.000036 0.001722 -0.000156 -0.000066 -0.000021 4 H -0.008028 0.005315 0.000101 -0.000068 0.000046 5 C 0.024361 0.000204 0.001769 0.000278 -0.001071 6 C 0.047170 -0.010970 -0.002501 -0.000281 -0.000679 7 H 0.001849 -0.000290 0.000700 -0.001307 0.000731 8 C 0.001957 -0.000010 0.001138 0.000919 -0.000063 9 H -0.000020 -0.000069 -0.001204 -0.000273 0.000075 10 H 0.000910 -0.000104 0.001714 0.000317 -0.000058 11 C -0.000236 -0.000091 0.000350 -0.000172 0.000048 12 H 0.000129 0.000000 -0.000014 0.000165 -0.000050 13 H -0.000007 -0.000023 0.000035 -0.000090 0.000016 14 H 0.000018 -0.000005 0.000033 0.000019 -0.000002 15 C -0.039916 0.008390 -0.001802 0.000405 -0.000565 16 H 0.000100 0.001566 -0.000075 0.000094 -0.000025 17 H 0.005166 -0.006341 -0.000303 -0.000093 -0.000026 18 H -0.007213 0.007393 0.000014 -0.000006 -0.000018 19 O 0.448982 -0.167032 -0.001386 0.000792 0.000659 20 O -0.167032 0.891438 0.000606 0.000023 -0.000012 21 O -0.001386 0.000606 0.002003 -0.000528 0.000131 22 O 0.000792 0.000023 -0.000528 0.001318 -0.000524 23 H 0.000659 -0.000012 0.000131 -0.000524 0.000598 Mulliken charges and spin densities: 1 2 1 H 0.287806 0.000924 2 C -1.409767 -0.002261 3 H 0.276215 0.000654 4 H 0.232499 -0.003379 5 C 1.673025 -0.010447 6 C 1.011771 0.018754 7 H 0.477968 -0.002070 8 C -0.602812 -0.001122 9 H 0.350292 -0.000237 10 H 0.192998 0.000745 11 C -1.104425 -0.000157 12 H 0.282556 0.000171 13 H 0.256610 0.000065 14 H 0.260614 -0.000013 15 C -1.456761 -0.002544 16 H 0.307629 0.000801 17 H 0.229272 0.000092 18 H 0.257485 -0.002802 19 O -0.279294 0.284756 20 O -0.465411 0.716330 21 O -0.585883 0.000391 22 O -0.418832 0.000774 23 H 0.226445 0.000575 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.613247 -0.004063 5 C 1.673025 -0.010447 6 C 1.489740 0.016685 8 C -0.059522 -0.000615 11 C -0.304645 0.000067 15 C -0.662375 -0.004453 19 O -0.279294 0.284756 20 O -0.465411 0.716330 21 O -0.585883 0.000391 22 O -0.192387 0.001349 Electronic spatial extent (au): = 1605.2146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6769 Y= -3.1286 Z= -0.1440 Tot= 3.2042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0997 YY= -62.0084 ZZ= -60.1911 XY= -2.3943 XZ= -1.3070 YZ= -0.1369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9999 YY= 1.0913 ZZ= 2.9086 XY= -2.3943 XZ= -1.3070 YZ= -0.1369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8147 YYY= 10.9050 ZZZ= -1.7513 XYY= -13.7048 XXY= -4.3078 XXZ= 2.8921 XZZ= -5.1923 YZZ= 3.4734 YYZ= -0.0738 XYZ= -1.7869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1239.2528 YYYY= -580.3846 ZZZZ= -261.3238 XXXY= 15.2183 XXXZ= 2.7151 YYYX= -28.6248 YYYZ= -2.5618 ZZZX= 4.6883 ZZZY= 0.0417 XXYY= -298.2941 XXZZ= -240.7848 YYZZ= -144.5803 XXYZ= 0.7747 YYXZ= 4.1670 ZZXY= -1.2249 N-N= 6.142743816660D+02 E-N=-2.486137953814D+03 KE= 5.340829986807D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00023 -1.01389 -0.36178 -0.33820 2 C(13) 0.00242 2.72422 0.97207 0.90870 3 H(1) -0.00038 -1.71823 -0.61311 -0.57314 4 H(1) -0.00016 -0.70387 -0.25116 -0.23479 5 C(13) -0.00869 -9.76991 -3.48615 -3.25889 6 C(13) -0.00058 -0.65627 -0.23418 -0.21891 7 H(1) -0.00006 -0.28367 -0.10122 -0.09462 8 C(13) -0.00056 -0.62528 -0.22311 -0.20857 9 H(1) 0.00002 0.07833 0.02795 0.02613 10 H(1) 0.00007 0.33286 0.11877 0.11103 11 C(13) -0.00008 -0.08562 -0.03055 -0.02856 12 H(1) 0.00000 0.01942 0.00693 0.00648 13 H(1) 0.00000 0.02095 0.00748 0.00699 14 H(1) -0.00003 -0.12133 -0.04329 -0.04047 15 C(13) 0.00242 2.72519 0.97242 0.90903 16 H(1) -0.00035 -1.56375 -0.55798 -0.52161 17 H(1) -0.00020 -0.90615 -0.32334 -0.30226 18 H(1) -0.00023 -1.05031 -0.37478 -0.35035 19 O(17) 0.03933 -23.84342 -8.50793 -7.95331 20 O(17) 0.03983 -24.14312 -8.61487 -8.05328 21 O(17) 0.00006 -0.03682 -0.01314 -0.01228 22 O(17) -0.00018 0.10848 0.03871 0.03619 23 H(1) 0.00002 0.10412 0.03715 0.03473 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001324 -0.004325 0.005649 2 Atom -0.004977 -0.005145 0.010121 3 Atom -0.000417 0.001052 -0.000635 4 Atom -0.005143 0.001742 0.003401 5 Atom 0.003921 0.001992 -0.005913 6 Atom 0.008318 -0.004354 -0.003964 7 Atom 0.007780 -0.004465 -0.003315 8 Atom 0.002191 -0.001157 -0.001034 9 Atom 0.001662 -0.000237 -0.001426 10 Atom 0.001900 -0.000880 -0.001020 11 Atom 0.001394 -0.000642 -0.000753 12 Atom 0.001559 -0.000799 -0.000760 13 Atom 0.001409 -0.000693 -0.000716 14 Atom 0.000937 -0.000418 -0.000519 15 Atom -0.004137 0.013839 -0.009702 16 Atom -0.000644 0.004001 -0.003358 17 Atom -0.001884 0.001471 0.000413 18 Atom -0.005680 0.013865 -0.008186 19 Atom -0.826715 -0.566013 1.392728 20 Atom -1.536732 -1.086156 2.622888 21 Atom 0.010537 -0.005579 -0.004958 22 Atom 0.002292 -0.000372 -0.001920 23 Atom 0.001891 0.005077 -0.006968 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001455 0.006335 -0.002324 2 Atom -0.001024 -0.003497 -0.015088 3 Atom -0.003571 0.002198 -0.003506 4 Atom -0.003160 0.003768 -0.011735 5 Atom -0.010525 0.002459 -0.002984 6 Atom -0.004097 0.000472 0.000040 7 Atom -0.001274 -0.003747 0.000534 8 Atom -0.000922 0.000192 0.000069 9 Atom -0.002027 0.000097 -0.000082 10 Atom -0.001291 0.001201 -0.000476 11 Atom -0.000546 0.000072 0.000027 12 Atom -0.000053 0.000136 -0.000002 13 Atom -0.000421 -0.000430 0.000097 14 Atom -0.000412 0.000072 -0.000006 15 Atom 0.001771 0.003036 0.011062 16 Atom -0.004011 0.000125 0.000501 17 Atom -0.004545 -0.004038 0.005743 18 Atom -0.004229 -0.001239 0.005022 19 Atom -0.017907 0.073167 0.686762 20 Atom 0.032836 0.126415 1.300403 21 Atom 0.002443 0.001355 0.000399 22 Atom 0.004713 -0.002852 -0.001020 23 Atom 0.010553 0.000167 0.000278 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -2.715 -0.969 -0.906 0.8529 0.2754 -0.4436 1 H(1) Bbb -0.0048 -2.579 -0.920 -0.860 -0.1488 0.9426 0.2990 Bcc 0.0099 5.294 1.889 1.766 0.5005 -0.1889 0.8449 Baa -0.0152 -2.033 -0.725 -0.678 0.2609 0.8126 0.5212 2 C(13) Bbb -0.0045 -0.603 -0.215 -0.201 0.9602 -0.2741 -0.0533 Bcc 0.0196 2.636 0.940 0.879 -0.0996 -0.5144 0.8518 Baa -0.0037 -1.949 -0.696 -0.650 0.4529 0.7276 0.5153 3 H(1) Bbb -0.0027 -1.453 -0.519 -0.485 0.7215 0.0405 -0.6912 Bcc 0.0064 3.402 1.214 1.135 -0.5238 0.6848 -0.5066 Baa -0.0092 -4.916 -1.754 -1.640 -0.0838 0.7170 0.6920 4 H(1) Bbb -0.0063 -3.356 -1.197 -1.119 0.9692 0.2199 -0.1105 Bcc 0.0155 8.272 2.952 2.759 0.2314 -0.6615 0.7134 Baa -0.0079 -1.054 -0.376 -0.351 0.5635 0.7235 0.3989 5 C(13) Bbb -0.0064 -0.859 -0.307 -0.287 -0.4005 -0.1831 0.8978 Bcc 0.0143 1.913 0.682 0.638 0.7225 -0.6657 0.1866 Baa -0.0056 -0.749 -0.267 -0.250 0.2844 0.9528 -0.1065 6 C(13) Bbb -0.0040 -0.531 -0.190 -0.177 -0.0011 0.1114 0.9938 Bcc 0.0095 1.280 0.457 0.427 0.9587 -0.2826 0.0327 Baa -0.0047 -2.501 -0.893 -0.834 -0.0700 0.8501 -0.5219 7 H(1) Bbb -0.0044 -2.336 -0.834 -0.779 0.3011 0.5168 0.8014 Bcc 0.0091 4.838 1.726 1.614 0.9510 -0.1011 -0.2922 Baa -0.0014 -0.192 -0.068 -0.064 0.2507 0.9253 -0.2846 8 C(13) Bbb -0.0010 -0.135 -0.048 -0.045 0.0255 0.2875 0.9574 Bcc 0.0024 0.327 0.117 0.109 0.9677 -0.2473 0.0485 Baa -0.0015 -0.816 -0.291 -0.272 0.5246 0.8340 0.1709 9 H(1) Bbb -0.0014 -0.761 -0.272 -0.254 -0.1157 -0.1290 0.9849 Bcc 0.0030 1.577 0.563 0.526 0.8434 -0.5364 0.0288 Baa -0.0015 -0.775 -0.277 -0.258 -0.2754 0.1657 0.9469 10 H(1) Bbb -0.0014 -0.740 -0.264 -0.247 0.3811 0.9231 -0.0507 Bcc 0.0028 1.515 0.541 0.505 0.8825 -0.3470 0.3174 Baa -0.0008 -0.109 -0.039 -0.036 0.2097 0.7676 -0.6057 11 C(13) Bbb -0.0007 -0.097 -0.035 -0.032 0.1259 0.5931 0.7952 Bcc 0.0015 0.206 0.073 0.069 0.9696 -0.2430 0.0277 Baa -0.0008 -0.427 -0.152 -0.142 0.0240 0.9993 -0.0297 12 H(1) Bbb -0.0008 -0.410 -0.146 -0.137 -0.0574 0.0311 0.9979 Bcc 0.0016 0.837 0.299 0.279 0.9981 -0.0222 0.0581 Baa -0.0008 -0.430 -0.154 -0.144 0.0934 -0.4261 0.8999 13 H(1) Bbb -0.0008 -0.410 -0.146 -0.137 0.2489 0.8851 0.3932 Bcc 0.0016 0.840 0.300 0.280 0.9640 -0.1873 -0.1887 Baa -0.0005 -0.289 -0.103 -0.096 0.2494 0.8004 -0.5451 14 H(1) Bbb -0.0005 -0.274 -0.098 -0.091 0.1107 0.5356 0.8372 Bcc 0.0011 0.563 0.201 0.188 0.9621 -0.2691 0.0450 Baa -0.0145 -1.952 -0.697 -0.651 -0.2085 -0.3438 0.9156 15 C(13) Bbb -0.0040 -0.539 -0.192 -0.180 0.9704 -0.1892 0.1500 Bcc 0.0186 2.491 0.889 0.831 0.1216 0.9198 0.3731 Baa -0.0036 -1.909 -0.681 -0.637 -0.4160 -0.2774 0.8660 16 H(1) Bbb -0.0028 -1.467 -0.524 -0.489 0.7610 0.4151 0.4986 Bcc 0.0063 3.377 1.205 1.126 -0.4978 0.8664 0.0384 Baa -0.0051 -2.696 -0.962 -0.899 0.8485 0.5237 0.0766 17 H(1) Bbb -0.0048 -2.563 -0.915 -0.855 0.2621 -0.5414 0.7989 Bcc 0.0099 5.259 1.877 1.754 -0.4598 0.6578 0.5966 Baa -0.0093 -4.967 -1.773 -1.657 0.1100 -0.1913 0.9754 18 H(1) Bbb -0.0065 -3.491 -1.246 -1.164 0.9736 0.2182 -0.0670 Bcc 0.0159 8.458 3.018 2.821 -0.2000 0.9570 0.2102 Baa -0.8509 61.568 21.969 20.537 0.8669 0.4681 -0.1716 19 O(17) Bbb -0.7604 55.019 19.632 18.352 -0.4979 0.8310 -0.2481 Bcc 1.6112 -116.587 -41.601 -38.889 0.0264 0.3005 0.9534 Baa -1.5415 111.539 39.800 37.206 0.9885 0.1333 -0.0716 20 O(17) Bbb -1.4956 108.223 38.617 36.099 -0.1486 0.9443 -0.2936 Bcc 3.0371 -219.763 -78.417 -73.305 0.0285 0.3009 0.9532 Baa -0.0060 0.433 0.154 0.144 -0.1260 0.9693 -0.2110 21 O(17) Bbb -0.0050 0.365 0.130 0.122 -0.1156 0.1969 0.9736 Bcc 0.0110 -0.798 -0.285 -0.266 0.9853 0.1471 0.0872 Baa -0.0044 0.320 0.114 0.107 0.6321 -0.6173 0.4683 22 O(17) Bbb -0.0024 0.173 0.062 0.058 -0.0628 0.5616 0.8250 Bcc 0.0068 -0.494 -0.176 -0.165 0.7723 0.5509 -0.3163 Baa -0.0072 -3.843 -1.371 -1.282 0.7350 -0.6370 0.2325 23 H(1) Bbb -0.0070 -3.713 -1.325 -1.239 -0.1858 0.1405 0.9725 Bcc 0.0142 7.556 2.696 2.520 0.6521 0.7580 0.0151 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.744442 5966,-0.0695602694,2.1293108566\C,-1.0268603914,-0.8848591047,1.465704 4969\H,-0.4587434686,-1.7726517875,1.7389976137\H,-2.0851263732,-1.102 8633329,1.5929105797\C,-0.747559964,-0.5215810733,0.0204999381\C,0.675 9632321,0.0227970453,-0.2050701691\H,0.7814591736,0.2947947712,-1.2581 001652\C,1.7703060591,-0.9625038045,0.1880417237\H,1.5280158808,-1.947 6119421,-0.2118062991\H,1.7768408311,-1.0549838039,1.2757167211\C,3.14 22838122,-0.5241562483,-0.3049522138\H,3.3875205616,0.4679275245,0.070 1569211\H,3.1729909958,-0.4906901766,-1.3948668146\H,3.913015837,-1.21 64611508,0.0315718185\C,-1.0964790307,-1.6387816661,-0.9457258365\H,-0 .5554646538,-2.5465044619,-0.6864136686\H,-0.8482964257,-1.3631469687, -1.9706289686\H,-2.1620325179,-1.8510918659,-0.8871237834\O,-1.5910428 59,0.6520726317,-0.3272374741\O,-2.8644406494,0.432646271,-0.217339948 7\O,0.9012029177,1.1955020592,0.5687181805\O,0.6162802029,2.3531490693 ,-0.2027830825\H,-0.3438115738,2.4194002843,-0.1260914257\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-537.1834305\S2=0.754575\S2-1=0.\S2A=0.7500 14\RMSD=5.386e-09\RMSF=5.907e-06\Dipole=0.2674644,-1.2301247,-0.066835 4\Quadrupole=-2.9708452,0.8098219,2.1610233,-1.7755826,-0.9853704,-0.1 135231\PG=C01 [X(C6H13O4)]\\@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 5 days 8 hours 21 minutes 29.8 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 02:24:28 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-p15.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.7444425966,-0.0695602694,2.1293108566 C,0,-1.0268603914,-0.8848591047,1.4657044969 H,0,-0.4587434686,-1.7726517875,1.7389976137 H,0,-2.0851263732,-1.1028633329,1.5929105797 C,0,-0.747559964,-0.5215810733,0.0204999381 C,0,0.6759632321,0.0227970453,-0.2050701691 H,0,0.7814591736,0.2947947712,-1.2581001652 C,0,1.7703060591,-0.9625038045,0.1880417237 H,0,1.5280158808,-1.9476119421,-0.2118062991 H,0,1.7768408311,-1.0549838039,1.2757167211 C,0,3.1422838122,-0.5241562483,-0.3049522138 H,0,3.3875205616,0.4679275245,0.0701569211 H,0,3.1729909958,-0.4906901766,-1.3948668146 H,0,3.913015837,-1.2164611508,0.0315718185 C,0,-1.0964790307,-1.6387816661,-0.9457258365 H,0,-0.5554646538,-2.5465044619,-0.6864136686 H,0,-0.8482964257,-1.3631469687,-1.9706289686 H,0,-2.1620325179,-1.8510918659,-0.8871237834 O,0,-1.591042859,0.6520726317,-0.3272374741 O,0,-2.8644406494,0.432646271,-0.2173399487 O,0,0.9012029177,1.1955020592,0.5687181805 O,0,0.6162802029,2.3531490693,-0.2027830825 H,0,-0.3438115738,2.4194002843,-0.1260914257 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5161 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5407 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5177 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4866 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5241 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4229 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5223 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0909 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0881 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.09 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0881 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2968 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.42 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9654 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8026 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.3404 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7241 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.3483 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.7854 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.7954 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.2312 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.8378 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.9164 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.2905 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 102.184 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.5656 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.5575 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.4055 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 110.9679 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.8869 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 107.6756 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 106.1929 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 109.2635 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 108.4249 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.1742 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.8675 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 109.9766 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.9786 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 110.7229 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.9628 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.77 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.0578 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.2614 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.9538 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.3688 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.1086 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.541 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.775 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.1383 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.8429 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.8125 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 110.1609 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 102.2583 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 49.8038 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 178.7545 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -62.5395 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -70.3505 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.6003 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 177.3062 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 170.635 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.4143 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 58.2916 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -177.8443 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 59.7231 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) -59.7032 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 52.9251 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -69.5075 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) 171.0662 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -62.0484 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 175.519 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 56.0927 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -56.9995 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -177.7527 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 61.9571 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 72.4353 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -48.3179 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -168.6081 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -175.9095 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 63.3373 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -56.9529 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -60.6692 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 179.7333 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 61.3498 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 45.9929 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -70.1366 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 168.2175 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -75.6997 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 168.1708 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 46.5249 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) 168.1156 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 51.9861 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -69.6598 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) -93.8509 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) 24.8237 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) 142.4891 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 56.9728 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -63.0175 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) 177.0919 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 178.7908 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 58.8006 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -61.0901 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -63.7796 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 176.2301 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 56.3395 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) 81.7997 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 -0.744443 -0.069560 2.129311 2 6 0 -1.026860 -0.884859 1.465704 3 1 0 -0.458743 -1.772652 1.738998 4 1 0 -2.085126 -1.102863 1.592911 5 6 0 -0.747560 -0.521581 0.020500 6 6 0 0.675963 0.022797 -0.205070 7 1 0 0.781459 0.294795 -1.258100 8 6 0 1.770306 -0.962504 0.188042 9 1 0 1.528016 -1.947612 -0.211806 10 1 0 1.776841 -1.054984 1.275717 11 6 0 3.142284 -0.524156 -0.304952 12 1 0 3.387521 0.467928 0.070157 13 1 0 3.172991 -0.490690 -1.394867 14 1 0 3.913016 -1.216461 0.031572 15 6 0 -1.096479 -1.638782 -0.945726 16 1 0 -0.555465 -2.546504 -0.686414 17 1 0 -0.848296 -1.363147 -1.970629 18 1 0 -2.162033 -1.851092 -0.887124 19 8 0 -1.591043 0.652073 -0.327237 20 8 0 -2.864441 0.432646 -0.217340 21 8 0 0.901203 1.195502 0.568718 22 8 0 0.616280 2.353149 -0.202783 23 1 0 -0.343812 2.419400 -0.126091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088506 0.000000 3 H 1.770449 1.088863 0.000000 4 H 1.775633 1.087950 1.764959 0.000000 5 C 2.156714 1.516112 2.145187 2.144632 0.000000 6 C 2.734121 2.552437 2.879339 3.481876 1.540665 7 H 3.733053 3.475732 3.846431 4.277736 2.153877 8 C 3.299975 3.076132 2.833808 4.105815 2.561666 9 H 3.764568 3.235874 2.789885 4.126185 2.695510 10 H 2.838407 2.815276 2.393222 3.875267 2.869266 11 C 4.608572 4.543907 4.324797 5.591297 3.903436 12 H 4.647809 4.823313 4.753838 5.893728 4.252115 13 H 5.286158 5.096763 4.965282 6.078599 4.168325 14 H 5.235247 5.154520 4.726196 6.199064 4.712107 15 C 3.470193 2.527497 2.762674 2.776564 1.517720 16 H 3.754899 2.759509 2.547709 3.101497 2.153356 17 H 4.300425 3.474051 3.752436 3.781046 2.164018 18 H 3.779192 2.785323 3.131112 2.591588 2.142921 19 O 2.696686 2.427983 3.380934 2.647808 1.486556 20 O 3.202089 2.818716 3.804993 2.498425 2.334160 21 O 2.596918 2.974881 3.468277 3.905076 2.442813 22 O 3.627637 3.996055 4.684914 4.739845 3.189669 23 H 3.382642 3.730751 4.589670 4.288763 2.972183 6 7 8 9 10 6 C 0.000000 7 H 1.092696 0.000000 8 C 1.524120 2.156373 0.000000 9 H 2.146754 2.584660 1.090422 0.000000 10 H 2.136884 3.038571 1.091619 1.752548 0.000000 11 C 2.528215 2.674447 1.522339 2.154243 2.155163 12 H 2.761600 2.930153 2.162270 3.061387 2.523276 13 H 2.813260 2.520936 2.166964 2.495635 3.065890 14 H 3.474229 3.708611 2.163373 2.506400 2.477340 15 C 2.539875 2.713475 3.156143 2.742624 3.678532 16 H 2.889536 3.191735 2.946683 2.219193 3.393264 17 H 2.713191 2.431578 3.417229 3.013622 4.186296 18 H 3.468555 3.661502 4.172392 3.752576 4.563594 19 O 2.355892 2.573503 3.764444 4.062045 4.101968 20 O 3.564069 3.794044 4.857124 4.995932 5.097426 21 O 1.422926 2.040313 2.357381 3.298678 2.516203 22 O 2.331117 2.319009 3.532432 4.396349 3.892073 23 H 2.605741 2.657372 4.000681 4.752040 4.305064 11 12 13 14 15 11 C 0.000000 12 H 1.088613 0.000000 13 H 1.090861 1.763878 0.000000 14 H 1.089294 1.764879 1.763266 0.000000 15 C 4.429457 5.057321 4.443896 5.121377 0.000000 16 H 4.231873 5.020591 4.316209 4.717185 1.088072 17 H 4.404897 5.045769 4.154929 5.167245 1.089952 18 H 5.498677 6.090302 5.529102 6.176809 1.088078 19 O 4.877335 4.997792 5.014156 5.823644 2.423868 20 O 6.083082 6.258667 6.220105 6.979644 2.819051 21 O 2.956851 2.638125 3.443825 3.895781 3.783839 22 O 3.830146 3.362786 4.005653 4.864720 4.406929 23 H 4.566112 4.215400 4.737755 5.600440 4.207986 16 17 18 19 20 16 H 0.000000 17 H 1.770676 0.000000 18 H 1.762085 1.771433 0.000000 19 O 3.381172 2.704352 2.627800 0.000000 20 O 3.798255 3.219275 2.481420 1.296830 0.000000 21 O 4.207119 4.006959 4.559015 2.703579 3.921723 22 O 5.060977 4.368194 5.085566 2.789521 3.975420 23 H 5.001896 4.238453 4.703424 2.172439 3.210777 21 22 23 21 O 0.000000 22 O 1.420050 0.000000 23 H 1.879029 0.965426 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 -0.746872 -0.048630 2.127372 2 6 0 -1.029947 -0.869096 1.470449 3 1 0 -0.462707 -1.755142 1.751133 4 1 0 -2.088437 -1.085055 1.599265 5 6 0 -0.750072 -0.517983 0.022351 6 6 0 0.673998 0.023187 -0.207449 7 1 0 0.779919 0.286412 -1.262663 8 6 0 1.767352 -0.959870 0.193942 9 1 0 1.524203 -1.948007 -0.197828 10 1 0 1.773624 -1.043404 1.282342 11 6 0 3.139820 -0.526879 -0.302409 12 1 0 3.385927 0.468028 0.064566 13 1 0 3.170735 -0.502410 -1.392557 14 1 0 3.909848 -1.217113 0.039931 15 6 0 -1.099882 -1.642769 -0.934709 16 1 0 -0.559761 -2.548834 -0.667845 17 1 0 -0.851275 -1.375809 -1.961803 18 1 0 -2.165644 -1.853592 -0.874542 19 8 0 -1.592398 0.653559 -0.335174 20 8 0 -2.866018 0.436237 -0.223691 21 8 0 0.900212 1.202008 0.556703 22 8 0 0.616500 2.353534 -0.224346 23 1 0 -0.343542 2.421313 -0.148365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8280094 0.9955754 0.7783919 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 614.2903986893 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 = 614.2743816660 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.46D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p15.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) = -537.183430468 A.U. after 1 cycles NFock= 1 Conv=0.20D-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 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 0.11301532D+03 **** Warning!!: The largest beta MO coefficient is 0.12682622D+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= 7.37D+01 1.22D+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= 9.95D+00 3.09D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.48D-01 1.37D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.01D-02 2.23D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.97D-04 2.03D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.93D-06 1.51D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.11D-08 1.41D-05. 50 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.40D-10 1.06D-06. 3 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 3.65D-12 1.07D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 4.53D-14 1.38D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 4.57D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 541 with 72 vectors. Isotropic polarizability for W= 0.000000 94.01 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 -- -19.38038 -19.33147 -19.31670 -19.30723 -10.37216 Alpha occ. eigenvalues -- -10.35463 -10.30038 -10.29588 -10.28997 -10.27951 Alpha occ. eigenvalues -- -1.31701 -1.23950 -1.03192 -0.99238 -0.90085 Alpha occ. eigenvalues -- -0.87391 -0.81543 -0.78606 -0.71702 -0.67562 Alpha occ. eigenvalues -- -0.64418 -0.62045 -0.60683 -0.60679 -0.55941 Alpha occ. eigenvalues -- -0.54915 -0.54412 -0.52427 -0.51150 -0.49888 Alpha occ. eigenvalues -- -0.48842 -0.48607 -0.47231 -0.45513 -0.44512 Alpha occ. eigenvalues -- -0.43870 -0.43072 -0.38603 -0.37327 -0.37159 Alpha occ. eigenvalues -- -0.36360 Alpha virt. eigenvalues -- 0.02653 0.03489 0.03611 0.04236 0.05230 Alpha virt. eigenvalues -- 0.05376 0.05581 0.05838 0.06109 0.07570 Alpha virt. eigenvalues -- 0.07828 0.08261 0.08583 0.09867 0.10568 Alpha virt. eigenvalues -- 0.11122 0.11169 0.11328 0.11817 0.11961 Alpha virt. eigenvalues -- 0.12497 0.12609 0.13375 0.13879 0.14138 Alpha virt. eigenvalues -- 0.14414 0.14592 0.15296 0.15816 0.16174 Alpha virt. eigenvalues -- 0.16495 0.17178 0.17651 0.17758 0.18123 Alpha virt. eigenvalues -- 0.19264 0.19592 0.20184 0.20504 0.20726 Alpha virt. eigenvalues -- 0.21374 0.21543 0.22008 0.22603 0.22888 Alpha virt. eigenvalues -- 0.23721 0.23977 0.24454 0.24814 0.25146 Alpha virt. eigenvalues -- 0.25592 0.26397 0.26906 0.26936 0.27484 Alpha virt. eigenvalues -- 0.28131 0.28277 0.28482 0.28813 0.30355 Alpha virt. eigenvalues -- 0.30543 0.30869 0.31139 0.31629 0.32027 Alpha virt. eigenvalues -- 0.32325 0.33061 0.33401 0.34568 0.34870 Alpha virt. eigenvalues -- 0.35302 0.35663 0.35986 0.36419 0.36553 Alpha virt. eigenvalues -- 0.37142 0.37453 0.37796 0.38752 0.39020 Alpha virt. eigenvalues -- 0.39190 0.39257 0.39604 0.40694 0.40936 Alpha virt. eigenvalues -- 0.41068 0.41489 0.42149 0.42400 0.42777 Alpha virt. eigenvalues -- 0.42853 0.43145 0.44156 0.44438 0.44869 Alpha virt. eigenvalues -- 0.45224 0.46016 0.46492 0.46678 0.46958 Alpha virt. eigenvalues -- 0.47512 0.47938 0.48534 0.48789 0.49033 Alpha virt. eigenvalues -- 0.49464 0.49691 0.50797 0.50818 0.51696 Alpha virt. eigenvalues -- 0.52221 0.53232 0.53633 0.53894 0.54088 Alpha virt. eigenvalues -- 0.54672 0.55051 0.55772 0.56706 0.57016 Alpha virt. eigenvalues -- 0.57456 0.57820 0.58279 0.58819 0.59791 Alpha virt. eigenvalues -- 0.60089 0.60776 0.60968 0.61196 0.61843 Alpha virt. eigenvalues -- 0.62673 0.63253 0.63727 0.64161 0.64863 Alpha virt. eigenvalues -- 0.65833 0.66376 0.67022 0.67984 0.68106 Alpha virt. eigenvalues -- 0.68810 0.69422 0.70077 0.70474 0.71328 Alpha virt. eigenvalues -- 0.71683 0.72225 0.73235 0.74094 0.74487 Alpha virt. eigenvalues -- 0.75529 0.75906 0.76762 0.76973 0.77527 Alpha virt. eigenvalues -- 0.78264 0.78819 0.79029 0.80090 0.80217 Alpha virt. eigenvalues -- 0.81314 0.81857 0.82096 0.82579 0.83265 Alpha virt. eigenvalues -- 0.83817 0.84052 0.84654 0.84802 0.86160 Alpha virt. eigenvalues -- 0.86622 0.87344 0.88199 0.88363 0.89136 Alpha virt. eigenvalues -- 0.89472 0.89645 0.90252 0.90617 0.91029 Alpha virt. eigenvalues -- 0.91555 0.92074 0.92508 0.93017 0.93409 Alpha virt. eigenvalues -- 0.94830 0.95048 0.95446 0.96890 0.97202 Alpha virt. eigenvalues -- 0.97597 0.98242 0.98926 0.99091 0.99649 Alpha virt. eigenvalues -- 0.99988 1.00786 1.01686 1.01976 1.02553 Alpha virt. eigenvalues -- 1.03490 1.03889 1.04344 1.04924 1.05527 Alpha virt. eigenvalues -- 1.05796 1.06833 1.07070 1.08560 1.08669 Alpha virt. eigenvalues -- 1.09435 1.10067 1.10724 1.10897 1.11623 Alpha virt. eigenvalues -- 1.12135 1.13173 1.13404 1.13947 1.14313 Alpha virt. eigenvalues -- 1.14722 1.15655 1.16312 1.16891 1.17508 Alpha virt. eigenvalues -- 1.18670 1.19299 1.20486 1.20879 1.21698 Alpha virt. eigenvalues -- 1.22224 1.22609 1.23882 1.24302 1.25227 Alpha virt. eigenvalues -- 1.25644 1.26110 1.27288 1.28092 1.28635 Alpha virt. eigenvalues -- 1.28950 1.29402 1.30463 1.31057 1.31682 Alpha virt. eigenvalues -- 1.32713 1.34425 1.34748 1.35573 1.36794 Alpha virt. eigenvalues -- 1.37261 1.37626 1.38796 1.39171 1.39629 Alpha virt. eigenvalues -- 1.40176 1.40855 1.41278 1.42235 1.42478 Alpha virt. eigenvalues -- 1.43110 1.44307 1.44730 1.45064 1.45652 Alpha virt. eigenvalues -- 1.46799 1.47075 1.48452 1.48650 1.49595 Alpha virt. eigenvalues -- 1.50196 1.50660 1.51778 1.52367 1.53264 Alpha virt. eigenvalues -- 1.53844 1.54591 1.54761 1.55542 1.55938 Alpha virt. eigenvalues -- 1.56202 1.56791 1.56939 1.58348 1.58932 Alpha virt. eigenvalues -- 1.59636 1.59882 1.60605 1.61037 1.61625 Alpha virt. eigenvalues -- 1.62935 1.63112 1.63643 1.64548 1.65027 Alpha virt. eigenvalues -- 1.65846 1.66119 1.66595 1.67247 1.67769 Alpha virt. eigenvalues -- 1.68256 1.69614 1.69706 1.70890 1.71305 Alpha virt. eigenvalues -- 1.73040 1.73985 1.74577 1.75399 1.75980 Alpha virt. eigenvalues -- 1.76542 1.77263 1.77836 1.78958 1.79006 Alpha virt. eigenvalues -- 1.79900 1.80405 1.81519 1.82344 1.82685 Alpha virt. eigenvalues -- 1.83356 1.83462 1.85199 1.85442 1.85895 Alpha virt. eigenvalues -- 1.87113 1.87919 1.88809 1.89453 1.90232 Alpha virt. eigenvalues -- 1.91287 1.92199 1.92982 1.93997 1.94724 Alpha virt. eigenvalues -- 1.95779 1.96633 1.97408 1.98579 1.98949 Alpha virt. eigenvalues -- 1.99708 2.00824 2.01399 2.02712 2.03474 Alpha virt. eigenvalues -- 2.04618 2.05819 2.06605 2.06946 2.08669 Alpha virt. eigenvalues -- 2.09042 2.10061 2.10683 2.12317 2.12479 Alpha virt. eigenvalues -- 2.13208 2.14050 2.14716 2.15446 2.16403 Alpha virt. eigenvalues -- 2.16737 2.18030 2.19423 2.19782 2.20726 Alpha virt. eigenvalues -- 2.20956 2.22668 2.23292 2.24243 2.25713 Alpha virt. eigenvalues -- 2.25859 2.26506 2.28556 2.28605 2.29938 Alpha virt. eigenvalues -- 2.31241 2.31748 2.32514 2.32842 2.34032 Alpha virt. eigenvalues -- 2.34209 2.34956 2.36093 2.37223 2.38649 Alpha virt. eigenvalues -- 2.38823 2.39811 2.41647 2.42555 2.44251 Alpha virt. eigenvalues -- 2.44529 2.46786 2.48828 2.49659 2.51071 Alpha virt. eigenvalues -- 2.52544 2.54053 2.55177 2.56748 2.57258 Alpha virt. eigenvalues -- 2.58209 2.59695 2.62120 2.62248 2.63534 Alpha virt. eigenvalues -- 2.65824 2.67138 2.68839 2.70080 2.71627 Alpha virt. eigenvalues -- 2.72787 2.75824 2.76093 2.78852 2.80566 Alpha virt. eigenvalues -- 2.81049 2.82070 2.85143 2.86220 2.89623 Alpha virt. eigenvalues -- 2.91139 2.92064 2.93656 2.95572 2.97546 Alpha virt. eigenvalues -- 2.99824 3.00334 3.02490 3.03491 3.08115 Alpha virt. eigenvalues -- 3.09016 3.11177 3.13155 3.14040 3.15867 Alpha virt. eigenvalues -- 3.17594 3.20342 3.23146 3.24102 3.25197 Alpha virt. eigenvalues -- 3.26671 3.26937 3.28908 3.30945 3.31023 Alpha virt. eigenvalues -- 3.32928 3.33228 3.35701 3.36390 3.38616 Alpha virt. eigenvalues -- 3.39179 3.40309 3.41936 3.44049 3.44894 Alpha virt. eigenvalues -- 3.45368 3.45838 3.47754 3.48260 3.50501 Alpha virt. eigenvalues -- 3.51286 3.52194 3.52737 3.53750 3.54838 Alpha virt. eigenvalues -- 3.55408 3.56475 3.57354 3.58486 3.59060 Alpha virt. eigenvalues -- 3.60623 3.61704 3.62974 3.63677 3.64257 Alpha virt. eigenvalues -- 3.65191 3.66992 3.68448 3.69430 3.70541 Alpha virt. eigenvalues -- 3.71720 3.72852 3.73895 3.74176 3.75813 Alpha virt. eigenvalues -- 3.76000 3.77236 3.78434 3.79470 3.80597 Alpha virt. eigenvalues -- 3.80988 3.82603 3.84103 3.85390 3.86079 Alpha virt. eigenvalues -- 3.87216 3.88024 3.89372 3.90769 3.91511 Alpha virt. eigenvalues -- 3.92287 3.94021 3.95317 3.96804 3.97763 Alpha virt. eigenvalues -- 3.98410 4.00330 4.01168 4.02046 4.02970 Alpha virt. eigenvalues -- 4.04517 4.04983 4.06052 4.06490 4.08448 Alpha virt. eigenvalues -- 4.08983 4.09877 4.10606 4.11268 4.12748 Alpha virt. eigenvalues -- 4.13818 4.15276 4.16918 4.17673 4.19178 Alpha virt. eigenvalues -- 4.19797 4.20172 4.21665 4.23561 4.24824 Alpha virt. eigenvalues -- 4.25321 4.26320 4.28754 4.30445 4.32577 Alpha virt. eigenvalues -- 4.33432 4.34583 4.35675 4.38571 4.38757 Alpha virt. eigenvalues -- 4.40586 4.41809 4.42290 4.45111 4.45965 Alpha virt. eigenvalues -- 4.46823 4.49183 4.50941 4.51367 4.52289 Alpha virt. eigenvalues -- 4.55458 4.56013 4.56916 4.57833 4.59795 Alpha virt. eigenvalues -- 4.60550 4.62138 4.63333 4.64441 4.66533 Alpha virt. eigenvalues -- 4.67021 4.67674 4.69024 4.69511 4.70307 Alpha virt. eigenvalues -- 4.71246 4.72818 4.73638 4.74871 4.76705 Alpha virt. eigenvalues -- 4.77882 4.79153 4.82139 4.83354 4.84583 Alpha virt. eigenvalues -- 4.87797 4.89110 4.89858 4.91245 4.93195 Alpha virt. eigenvalues -- 4.94302 4.94721 4.96636 4.98344 4.98463 Alpha virt. eigenvalues -- 4.99537 5.02090 5.02780 5.04315 5.07021 Alpha virt. eigenvalues -- 5.08063 5.09224 5.10993 5.11080 5.11800 Alpha virt. eigenvalues -- 5.13737 5.14592 5.15180 5.17615 5.18342 Alpha virt. eigenvalues -- 5.19860 5.21213 5.22749 5.23218 5.24162 Alpha virt. eigenvalues -- 5.25897 5.27748 5.28720 5.29214 5.30874 Alpha virt. eigenvalues -- 5.32508 5.34631 5.36193 5.38033 5.40143 Alpha virt. eigenvalues -- 5.40901 5.43421 5.44670 5.45721 5.48746 Alpha virt. eigenvalues -- 5.49799 5.51847 5.53621 5.55745 5.58154 Alpha virt. eigenvalues -- 5.59029 5.59472 5.61554 5.68206 5.69882 Alpha virt. eigenvalues -- 5.73609 5.74282 5.78867 5.80124 5.83546 Alpha virt. eigenvalues -- 5.85083 5.86871 5.89238 5.91528 5.95183 Alpha virt. eigenvalues -- 5.96316 5.97859 5.99467 6.00375 6.03320 Alpha virt. eigenvalues -- 6.05686 6.06565 6.06946 6.09899 6.12980 Alpha virt. eigenvalues -- 6.14832 6.20947 6.26276 6.28561 6.29838 Alpha virt. eigenvalues -- 6.33501 6.34435 6.40778 6.42583 6.47626 Alpha virt. eigenvalues -- 6.50543 6.51094 6.52128 6.56016 6.59018 Alpha virt. eigenvalues -- 6.60334 6.61239 6.65063 6.66103 6.67302 Alpha virt. eigenvalues -- 6.67818 6.69703 6.71213 6.73732 6.76300 Alpha virt. eigenvalues -- 6.78620 6.81470 6.83232 6.84794 6.87532 Alpha virt. eigenvalues -- 6.92659 6.92818 6.98035 7.00213 7.02500 Alpha virt. eigenvalues -- 7.04886 7.07549 7.11970 7.13240 7.16518 Alpha virt. eigenvalues -- 7.22597 7.24026 7.27055 7.30519 7.33185 Alpha virt. eigenvalues -- 7.37598 7.42406 7.46788 7.48528 7.55171 Alpha virt. eigenvalues -- 7.70798 7.78669 7.86114 7.89251 8.02924 Alpha virt. eigenvalues -- 8.23870 8.36521 8.43256 13.79843 15.67041 Alpha virt. eigenvalues -- 15.79774 15.96026 17.55811 17.88128 18.01090 Alpha virt. eigenvalues -- 18.25817 18.57852 19.76823 Beta occ. eigenvalues -- -19.37154 -19.31668 -19.31454 -19.30723 -10.37248 Beta occ. eigenvalues -- -10.35463 -10.30039 -10.29570 -10.28978 -10.27951 Beta occ. eigenvalues -- -1.28858 -1.23918 -1.02924 -0.97048 -0.89180 Beta occ. eigenvalues -- -0.86592 -0.81419 -0.78497 -0.71217 -0.67038 Beta occ. eigenvalues -- -0.64228 -0.61679 -0.59696 -0.55948 -0.55509 Beta occ. eigenvalues -- -0.54797 -0.53894 -0.51831 -0.50236 -0.49504 Beta occ. eigenvalues -- -0.48576 -0.47560 -0.47057 -0.44783 -0.44130 Beta occ. eigenvalues -- -0.43836 -0.42832 -0.38369 -0.36486 -0.35353 Beta virt. eigenvalues -- -0.03925 0.02661 0.03507 0.03635 0.04245 Beta virt. eigenvalues -- 0.05264 0.05405 0.05580 0.05853 0.06116 Beta virt. eigenvalues -- 0.07629 0.07844 0.08283 0.08625 0.09886 Beta virt. eigenvalues -- 0.10601 0.11167 0.11210 0.11338 0.11938 Beta virt. eigenvalues -- 0.11994 0.12543 0.12735 0.13405 0.13934 Beta virt. eigenvalues -- 0.14158 0.14485 0.14612 0.15324 0.15835 Beta virt. eigenvalues -- 0.16230 0.16534 0.17211 0.17800 0.17945 Beta virt. eigenvalues -- 0.18221 0.19339 0.19745 0.20226 0.20590 Beta virt. eigenvalues -- 0.20738 0.21392 0.21616 0.22144 0.22705 Beta virt. eigenvalues -- 0.23011 0.23807 0.24217 0.24587 0.25004 Beta virt. eigenvalues -- 0.25263 0.25853 0.26449 0.27012 0.27076 Beta virt. eigenvalues -- 0.27608 0.28195 0.28428 0.28528 0.28942 Beta virt. eigenvalues -- 0.30398 0.30616 0.30946 0.31202 0.31633 Beta virt. eigenvalues -- 0.32101 0.32482 0.33097 0.33466 0.34597 Beta virt. eigenvalues -- 0.34891 0.35338 0.35706 0.36029 0.36452 Beta virt. eigenvalues -- 0.36586 0.37174 0.37474 0.37840 0.38769 Beta virt. eigenvalues -- 0.39026 0.39220 0.39285 0.39614 0.40741 Beta virt. eigenvalues -- 0.40981 0.41089 0.41505 0.42177 0.42413 Beta virt. eigenvalues -- 0.42812 0.42879 0.43165 0.44220 0.44466 Beta virt. eigenvalues -- 0.44872 0.45348 0.46028 0.46507 0.46717 Beta virt. eigenvalues -- 0.47017 0.47548 0.47978 0.48552 0.48800 Beta virt. eigenvalues -- 0.49081 0.49484 0.49707 0.50800 0.50833 Beta virt. eigenvalues -- 0.51738 0.52230 0.53253 0.53645 0.53909 Beta virt. eigenvalues -- 0.54114 0.54689 0.55077 0.55780 0.56722 Beta virt. eigenvalues -- 0.57043 0.57472 0.57847 0.58302 0.58859 Beta virt. eigenvalues -- 0.59855 0.60129 0.60818 0.61010 0.61208 Beta virt. eigenvalues -- 0.61879 0.62741 0.63309 0.63783 0.64185 Beta virt. eigenvalues -- 0.64920 0.65853 0.66425 0.67171 0.68034 Beta virt. eigenvalues -- 0.68325 0.68841 0.69468 0.70178 0.70546 Beta virt. eigenvalues -- 0.71359 0.71710 0.72290 0.73296 0.74157 Beta virt. eigenvalues -- 0.74549 0.75598 0.76011 0.76892 0.77086 Beta virt. eigenvalues -- 0.77544 0.78368 0.78861 0.79141 0.80122 Beta virt. eigenvalues -- 0.80408 0.81343 0.82061 0.82194 0.82699 Beta virt. eigenvalues -- 0.83443 0.83829 0.84090 0.84717 0.84843 Beta virt. eigenvalues -- 0.86183 0.86673 0.87408 0.88320 0.88435 Beta virt. eigenvalues -- 0.89167 0.89495 0.89715 0.90276 0.90640 Beta virt. eigenvalues -- 0.91109 0.91558 0.92173 0.92605 0.93066 Beta virt. eigenvalues -- 0.93450 0.94884 0.95112 0.95497 0.96908 Beta virt. eigenvalues -- 0.97258 0.97674 0.98315 0.99083 0.99131 Beta virt. eigenvalues -- 0.99664 1.00053 1.00857 1.01729 1.02137 Beta virt. eigenvalues -- 1.02615 1.03596 1.03910 1.04424 1.04962 Beta virt. eigenvalues -- 1.05570 1.05822 1.06855 1.07128 1.08594 Beta virt. eigenvalues -- 1.08755 1.09684 1.10115 1.10806 1.10967 Beta virt. eigenvalues -- 1.11639 1.12172 1.13223 1.13444 1.13987 Beta virt. eigenvalues -- 1.14413 1.14743 1.15686 1.16354 1.16950 Beta virt. eigenvalues -- 1.17569 1.18707 1.19354 1.20545 1.20899 Beta virt. eigenvalues -- 1.21711 1.22248 1.22642 1.23912 1.24312 Beta virt. eigenvalues -- 1.25271 1.25682 1.26190 1.27330 1.28118 Beta virt. eigenvalues -- 1.28674 1.28989 1.29414 1.30515 1.31085 Beta virt. eigenvalues -- 1.31735 1.32777 1.34455 1.34785 1.35626 Beta virt. eigenvalues -- 1.36837 1.37291 1.37684 1.38887 1.39294 Beta virt. eigenvalues -- 1.39772 1.40212 1.40896 1.41293 1.42276 Beta virt. eigenvalues -- 1.42551 1.43125 1.44355 1.44973 1.45209 Beta virt. eigenvalues -- 1.45687 1.46977 1.47139 1.48502 1.48785 Beta virt. eigenvalues -- 1.49647 1.50314 1.50675 1.51840 1.52395 Beta virt. eigenvalues -- 1.53326 1.54031 1.54712 1.54870 1.55675 Beta virt. eigenvalues -- 1.56132 1.56233 1.56825 1.56980 1.58421 Beta virt. eigenvalues -- 1.58955 1.59716 1.59964 1.60662 1.61108 Beta virt. eigenvalues -- 1.61670 1.62958 1.63138 1.63699 1.64577 Beta virt. eigenvalues -- 1.65163 1.65979 1.66146 1.66653 1.67258 Beta virt. eigenvalues -- 1.67788 1.68359 1.69691 1.69760 1.71308 Beta virt. eigenvalues -- 1.71423 1.73103 1.74048 1.74648 1.75468 Beta virt. eigenvalues -- 1.76054 1.76575 1.77355 1.77909 1.79038 Beta virt. eigenvalues -- 1.79089 1.79982 1.80486 1.81560 1.82432 Beta virt. eigenvalues -- 1.82761 1.83436 1.83502 1.85244 1.85559 Beta virt. eigenvalues -- 1.85975 1.87159 1.87986 1.88888 1.89637 Beta virt. eigenvalues -- 1.90289 1.91458 1.92301 1.93094 1.94033 Beta virt. eigenvalues -- 1.94851 1.95904 1.96785 1.97528 1.98783 Beta virt. eigenvalues -- 1.99112 1.99833 2.01010 2.01454 2.02812 Beta virt. eigenvalues -- 2.03558 2.04684 2.05887 2.06737 2.07038 Beta virt. eigenvalues -- 2.08778 2.09096 2.10200 2.10994 2.12410 Beta virt. eigenvalues -- 2.12774 2.13315 2.14218 2.14923 2.15921 Beta virt. eigenvalues -- 2.16618 2.17165 2.18107 2.19781 2.20267 Beta virt. eigenvalues -- 2.20886 2.21341 2.22881 2.23719 2.24770 Beta virt. eigenvalues -- 2.25796 2.26414 2.26724 2.28731 2.28968 Beta virt. eigenvalues -- 2.30204 2.31474 2.32070 2.32824 2.33264 Beta virt. eigenvalues -- 2.34197 2.34369 2.35154 2.36494 2.37389 Beta virt. eigenvalues -- 2.38866 2.39066 2.39989 2.41774 2.42962 Beta virt. eigenvalues -- 2.44426 2.44654 2.46903 2.48961 2.49784 Beta virt. eigenvalues -- 2.51383 2.52758 2.54256 2.55311 2.57027 Beta virt. eigenvalues -- 2.57463 2.58447 2.59841 2.62321 2.62372 Beta virt. eigenvalues -- 2.64064 2.66092 2.67282 2.69062 2.70350 Beta virt. eigenvalues -- 2.71977 2.72946 2.75987 2.76303 2.78934 Beta virt. eigenvalues -- 2.80916 2.81173 2.82299 2.85372 2.86415 Beta virt. eigenvalues -- 2.89807 2.91352 2.92239 2.93987 2.95777 Beta virt. eigenvalues -- 2.97694 3.00158 3.00396 3.02864 3.03634 Beta virt. eigenvalues -- 3.08233 3.09222 3.11500 3.13338 3.14191 Beta virt. eigenvalues -- 3.15967 3.17775 3.20435 3.23187 3.24269 Beta virt. eigenvalues -- 3.25569 3.26790 3.27046 3.29080 3.31079 Beta virt. eigenvalues -- 3.31366 3.33204 3.33331 3.35950 3.36671 Beta virt. eigenvalues -- 3.38896 3.39300 3.40365 3.42123 3.44126 Beta virt. eigenvalues -- 3.45054 3.45550 3.45918 3.47893 3.48347 Beta virt. eigenvalues -- 3.50570 3.51381 3.52219 3.52865 3.53844 Beta virt. eigenvalues -- 3.54877 3.55438 3.56548 3.57425 3.58526 Beta virt. eigenvalues -- 3.59146 3.60673 3.61802 3.63073 3.63737 Beta virt. eigenvalues -- 3.64317 3.65237 3.67096 3.68493 3.69511 Beta virt. eigenvalues -- 3.70588 3.71782 3.72878 3.73964 3.74226 Beta virt. eigenvalues -- 3.75850 3.76063 3.77338 3.78508 3.79544 Beta virt. eigenvalues -- 3.80637 3.81068 3.82660 3.84123 3.85456 Beta virt. eigenvalues -- 3.86133 3.87257 3.88089 3.89413 3.90819 Beta virt. eigenvalues -- 3.91534 3.92386 3.94043 3.95379 3.96927 Beta virt. eigenvalues -- 3.97848 3.98527 4.00359 4.01245 4.02116 Beta virt. eigenvalues -- 4.03088 4.04559 4.05078 4.06082 4.06541 Beta virt. eigenvalues -- 4.08491 4.09083 4.09962 4.10634 4.11326 Beta virt. eigenvalues -- 4.12813 4.13911 4.15364 4.17084 4.17714 Beta virt. eigenvalues -- 4.19227 4.19924 4.20372 4.21716 4.23663 Beta virt. eigenvalues -- 4.24904 4.25354 4.26355 4.28777 4.30467 Beta virt. eigenvalues -- 4.32818 4.33479 4.34616 4.35854 4.38597 Beta virt. eigenvalues -- 4.38928 4.40666 4.41906 4.42470 4.45256 Beta virt. eigenvalues -- 4.46205 4.47245 4.49292 4.50973 4.51676 Beta virt. eigenvalues -- 4.52374 4.55610 4.56135 4.57067 4.57972 Beta virt. eigenvalues -- 4.60097 4.60623 4.62274 4.63429 4.64471 Beta virt. eigenvalues -- 4.66596 4.67302 4.67771 4.69504 4.69812 Beta virt. eigenvalues -- 4.70410 4.72809 4.73198 4.73718 4.74982 Beta virt. eigenvalues -- 4.76834 4.78261 4.79523 4.82445 4.83800 Beta virt. eigenvalues -- 4.84705 4.87859 4.89205 4.90057 4.91458 Beta virt. eigenvalues -- 4.93391 4.94514 4.95052 4.96752 4.98540 Beta virt. eigenvalues -- 4.98914 4.99573 5.02394 5.02907 5.04456 Beta virt. eigenvalues -- 5.07063 5.08128 5.09325 5.11058 5.11156 Beta virt. eigenvalues -- 5.11906 5.13759 5.14624 5.15225 5.17702 Beta virt. eigenvalues -- 5.18386 5.19927 5.21309 5.22853 5.23257 Beta virt. eigenvalues -- 5.24204 5.25980 5.27800 5.28769 5.29295 Beta virt. eigenvalues -- 5.30940 5.32588 5.34699 5.36229 5.38068 Beta virt. eigenvalues -- 5.40158 5.40998 5.43444 5.44738 5.45751 Beta virt. eigenvalues -- 5.48765 5.49885 5.51895 5.53650 5.55810 Beta virt. eigenvalues -- 5.58207 5.59059 5.59532 5.61618 5.68239 Beta virt. eigenvalues -- 5.69926 5.73659 5.74565 5.79093 5.80187 Beta virt. eigenvalues -- 5.83779 5.85811 5.86980 5.89364 5.91568 Beta virt. eigenvalues -- 5.95217 5.96408 5.98144 5.99654 6.00634 Beta virt. eigenvalues -- 6.04260 6.05977 6.07126 6.07509 6.10181 Beta virt. eigenvalues -- 6.13896 6.15669 6.21021 6.28570 6.30099 Beta virt. eigenvalues -- 6.32158 6.34634 6.36683 6.41560 6.42826 Beta virt. eigenvalues -- 6.48467 6.51316 6.52380 6.53367 6.56284 Beta virt. eigenvalues -- 6.59095 6.60598 6.62725 6.65962 6.67145 Beta virt. eigenvalues -- 6.68467 6.68930 6.69889 6.71418 6.74380 Beta virt. eigenvalues -- 6.76972 6.79221 6.83067 6.86417 6.87936 Beta virt. eigenvalues -- 6.89783 6.93084 6.94143 6.98519 7.00904 Beta virt. eigenvalues -- 7.05109 7.06592 7.07826 7.12574 7.13640 Beta virt. eigenvalues -- 7.17607 7.24214 7.26268 7.27984 7.31497 Beta virt. eigenvalues -- 7.33481 7.40156 7.43814 7.47554 7.49049 Beta virt. eigenvalues -- 7.57400 7.70928 7.78876 7.86484 7.89794 Beta virt. eigenvalues -- 8.04116 8.23895 8.36564 8.44221 13.82657 Beta virt. eigenvalues -- 15.67411 15.80473 15.96308 17.55818 17.88142 Beta virt. eigenvalues -- 18.01122 18.25819 18.57858 19.76858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.392980 0.466492 -0.014449 0.000151 -0.105460 -0.077833 2 C 0.466492 7.231190 0.305489 0.583390 -0.853876 -0.312553 3 H -0.014449 0.305489 0.440660 -0.026737 0.071981 0.027977 4 H 0.000151 0.583390 -0.026737 0.470653 -0.176276 -0.009631 5 C -0.105460 -0.853876 0.071981 -0.176276 7.708852 -0.445286 6 C -0.077833 -0.312553 0.027977 -0.009631 -0.445286 6.623881 7 H -0.001901 0.043425 0.007961 0.004010 -0.213797 0.284864 8 C 0.003618 -0.001823 -0.013370 0.011039 0.008893 -0.267312 9 H -0.001614 0.008484 -0.002468 0.003653 0.020366 -0.060662 10 H -0.001504 -0.032417 -0.025081 0.001036 -0.004899 -0.109236 11 C 0.001413 0.005553 0.001836 0.000709 -0.058264 0.029299 12 H 0.000207 0.001220 0.000175 0.000006 0.007806 -0.025214 13 H 0.000655 0.006095 0.000535 0.000172 -0.010895 -0.008641 14 H -0.000032 -0.000146 -0.000663 0.000043 -0.002707 -0.007708 15 C 0.001276 -0.210369 -0.036537 -0.092051 -0.717065 -0.191120 16 H -0.000123 -0.028940 -0.007600 -0.003121 0.047433 -0.015806 17 H 0.003930 0.035819 -0.000184 -0.000811 -0.102893 -0.065354 18 H -0.004510 -0.082359 -0.002222 -0.016157 -0.123631 0.017480 19 O 0.035012 0.156383 -0.008030 0.009286 -0.485484 -0.050754 20 O 0.008627 0.058859 0.000906 0.002454 -0.264495 -0.022443 21 O 0.007184 0.037610 0.002870 0.007620 0.010138 -0.222325 22 O -0.000675 -0.003141 0.000738 -0.000654 0.002410 -0.082275 23 H -0.001251 -0.004619 -0.000003 -0.001284 0.014123 -0.021120 7 8 9 10 11 12 1 H -0.001901 0.003618 -0.001614 -0.001504 0.001413 0.000207 2 C 0.043425 -0.001823 0.008484 -0.032417 0.005553 0.001220 3 H 0.007961 -0.013370 -0.002468 -0.025081 0.001836 0.000175 4 H 0.004010 0.011039 0.003653 0.001036 0.000709 0.000006 5 C -0.213797 0.008893 0.020366 -0.004899 -0.058264 0.007806 6 C 0.284864 -0.267312 -0.060662 -0.109236 0.029299 -0.025214 7 H 0.800894 -0.073595 0.037961 -0.010659 -0.021686 -0.009206 8 C -0.073595 6.177821 0.376835 0.516557 -0.161413 0.013278 9 H 0.037961 0.376835 0.428766 -0.026165 -0.061173 -0.001879 10 H -0.010659 0.516557 -0.026165 0.535072 -0.056298 -0.003882 11 C -0.021686 -0.161413 -0.061173 -0.056298 6.185246 0.381116 12 H -0.009206 0.013278 -0.001879 -0.003882 0.381116 0.355092 13 H -0.011929 -0.013086 -0.013307 -0.012344 0.414675 0.012125 14 H -0.005375 -0.039722 -0.014291 0.000350 0.435137 -0.011561 15 C -0.141189 -0.008370 -0.018854 0.017174 -0.009679 0.002002 16 H 0.005048 -0.008634 -0.006615 0.004742 -0.000794 -0.000114 17 H -0.036293 -0.001118 -0.007511 -0.000882 -0.000874 0.000769 18 H -0.007318 0.001916 -0.000815 0.001860 -0.000818 0.000064 19 O 0.023961 0.009030 -0.000374 0.003202 0.001193 0.000114 20 O -0.003373 -0.003951 -0.000679 -0.001363 0.000249 0.000008 21 O -0.162391 0.095981 -0.013125 0.022284 0.010183 -0.009205 22 O 0.005999 -0.019395 0.002787 -0.009472 0.009286 0.004543 23 H 0.006621 -0.000367 0.000387 -0.001074 -0.000470 -0.000019 13 14 15 16 17 18 1 H 0.000655 -0.000032 0.001276 -0.000123 0.003930 -0.004510 2 C 0.006095 -0.000146 -0.210369 -0.028940 0.035819 -0.082359 3 H 0.000535 -0.000663 -0.036537 -0.007600 -0.000184 -0.002222 4 H 0.000172 0.000043 -0.092051 -0.003121 -0.000811 -0.016157 5 C -0.010895 -0.002707 -0.717065 0.047433 -0.102893 -0.123631 6 C -0.008641 -0.007708 -0.191120 -0.015806 -0.065354 0.017480 7 H -0.011929 -0.005375 -0.141189 0.005048 -0.036293 -0.007318 8 C -0.013086 -0.039722 -0.008370 -0.008634 -0.001118 0.001916 9 H -0.013307 -0.014291 -0.018854 -0.006615 -0.007511 -0.000815 10 H -0.012344 0.000350 0.017174 0.004742 -0.000882 0.001860 11 C 0.414675 0.435137 -0.009679 -0.000794 -0.000874 -0.000818 12 H 0.012125 -0.011561 0.002002 -0.000114 0.000769 0.000064 13 H 0.372972 0.004517 0.001189 -0.000504 0.001815 -0.000366 14 H 0.004517 0.372474 0.000855 0.000399 -0.000236 0.000011 15 C 0.001189 0.000855 7.254170 0.338327 0.487563 0.555768 16 H -0.000504 0.000399 0.338327 0.400942 -0.022744 -0.012359 17 H 0.001815 -0.000236 0.487563 -0.022744 0.457282 -0.010082 18 H -0.000366 0.000011 0.555768 -0.012359 -0.010082 0.420763 19 O 0.001161 0.000086 0.140549 -0.000954 0.025611 0.003873 20 O 0.000016 0.000025 0.064515 -0.000890 0.005205 0.004052 21 O 0.001857 0.008511 0.020622 0.005029 0.005279 -0.003269 22 O -0.002950 -0.000550 -0.002581 -0.000552 -0.001572 0.000472 23 H -0.000373 -0.000031 0.000566 0.000200 -0.001990 0.000162 19 20 21 22 23 1 H 0.035012 0.008627 0.007184 -0.000675 -0.001251 2 C 0.156383 0.058859 0.037610 -0.003141 -0.004619 3 H -0.008030 0.000906 0.002870 0.000738 -0.000003 4 H 0.009286 0.002454 0.007620 -0.000654 -0.001284 5 C -0.485484 -0.264495 0.010138 0.002410 0.014123 6 C -0.050754 -0.022443 -0.222325 -0.082275 -0.021120 7 H 0.023961 -0.003373 -0.162391 0.005999 0.006621 8 C 0.009030 -0.003951 0.095981 -0.019395 -0.000367 9 H -0.000374 -0.000679 -0.013125 0.002787 0.000387 10 H 0.003202 -0.001363 0.022284 -0.009472 -0.001074 11 C 0.001193 0.000249 0.010183 0.009286 -0.000470 12 H 0.000114 0.000008 -0.009205 0.004543 -0.000019 13 H 0.001161 0.000016 0.001857 -0.002950 -0.000373 14 H 0.000086 0.000025 0.008511 -0.000550 -0.000031 15 C 0.140549 0.064515 0.020622 -0.002581 0.000566 16 H -0.000954 -0.000890 0.005029 -0.000552 0.000200 17 H 0.025611 0.005205 0.005279 -0.001572 -0.001990 18 H 0.003873 0.004052 -0.003269 0.000472 0.000162 19 O 8.717423 -0.309433 0.016170 -0.031363 0.022633 20 O -0.309433 8.924777 -0.000735 0.003572 -0.000491 21 O 0.016170 -0.000735 8.903460 -0.185425 0.027562 22 O -0.031363 0.003572 -0.185425 8.547790 0.181839 23 H 0.022633 -0.000491 0.027562 0.181839 0.552553 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.009981 -0.014122 -0.001658 -0.005419 0.000435 0.001538 2 C -0.014122 -0.083115 0.014596 -0.012161 0.080500 0.006404 3 H -0.001658 0.014596 -0.004977 0.006276 -0.007815 0.001499 4 H -0.005419 -0.012161 0.006276 -0.005463 0.009489 0.000234 5 C 0.000435 0.080500 -0.007815 0.009489 -0.060452 -0.064087 6 C 0.001538 0.006404 0.001499 0.000234 -0.064087 0.071680 7 H -0.001696 -0.004107 0.000771 0.000007 -0.026832 0.003397 8 C 0.002523 0.001754 -0.000777 -0.000453 -0.011761 -0.007461 9 H -0.001429 -0.005003 0.001594 -0.000196 -0.006864 0.003332 10 H 0.002737 0.004629 -0.001116 -0.000359 -0.005223 -0.004550 11 C -0.000460 -0.001928 0.000096 -0.000068 0.003351 0.001246 12 H 0.000110 0.000421 -0.000044 0.000033 -0.000030 0.000687 13 H -0.000109 -0.000643 0.000015 -0.000029 0.000203 0.000089 14 H 0.000002 0.000005 -0.000011 -0.000001 -0.000205 -0.000217 15 C 0.005901 0.046193 -0.008271 0.007017 0.057905 -0.029254 16 H 0.000218 -0.003476 0.000156 -0.000841 -0.004484 -0.000295 17 H -0.000297 0.000929 -0.000170 0.000748 0.000103 0.010545 18 H 0.000850 0.006597 -0.001025 0.000439 -0.000219 -0.008770 19 O 0.009387 -0.032923 0.000036 -0.008028 0.024361 0.047170 20 O -0.007959 -0.007420 0.001722 0.005315 0.000204 -0.010970 21 O -0.000236 0.000002 -0.000156 0.000101 0.001769 -0.002501 22 O 0.000385 -0.000535 -0.000066 -0.000068 0.000278 -0.000281 23 H 0.000241 0.001143 -0.000021 0.000046 -0.001071 -0.000679 7 8 9 10 11 12 1 H -0.001696 0.002523 -0.001429 0.002737 -0.000460 0.000110 2 C -0.004107 0.001754 -0.005003 0.004629 -0.001928 0.000421 3 H 0.000771 -0.000777 0.001594 -0.001116 0.000096 -0.000044 4 H 0.000007 -0.000453 -0.000196 -0.000359 -0.000068 0.000033 5 C -0.026832 -0.011761 -0.006864 -0.005223 0.003351 -0.000030 6 C 0.003397 -0.007461 0.003332 -0.004550 0.001246 0.000687 7 H 0.023907 -0.002594 0.010943 -0.006249 -0.004152 -0.001083 8 C -0.002594 0.010797 -0.011111 0.005758 0.002657 -0.000395 9 H 0.010943 -0.011111 0.030459 -0.016782 -0.004695 -0.000761 10 H -0.006249 0.005758 -0.016782 0.013328 0.003027 0.000415 11 C -0.004152 0.002657 -0.004695 0.003027 -0.000086 0.000711 12 H -0.001083 -0.000395 -0.000761 0.000415 0.000711 0.000147 13 H -0.000222 0.000883 -0.000208 0.000491 -0.000441 0.000142 14 H -0.000403 0.001203 -0.001388 0.001201 -0.000127 0.000007 15 C 0.002762 0.003994 0.001690 0.000734 0.000788 -0.000358 16 H -0.000573 -0.000377 0.000267 0.000236 -0.000055 0.000028 17 H 0.002702 -0.000349 0.001711 -0.000371 -0.000018 -0.000066 18 H -0.000331 0.000647 -0.000306 0.000060 0.000099 -0.000025 19 O 0.001849 0.001957 -0.000020 0.000910 -0.000236 0.000129 20 O -0.000290 -0.000010 -0.000069 -0.000104 -0.000091 0.000000 21 O 0.000700 0.001138 -0.001204 0.001714 0.000350 -0.000014 22 O -0.001307 0.000919 -0.000273 0.000317 -0.000172 0.000165 23 H 0.000731 -0.000063 0.000075 -0.000058 0.000048 -0.000050 13 14 15 16 17 18 1 H -0.000109 0.000002 0.005901 0.000218 -0.000297 0.000850 2 C -0.000643 0.000005 0.046193 -0.003476 0.000929 0.006597 3 H 0.000015 -0.000011 -0.008271 0.000156 -0.000170 -0.001025 4 H -0.000029 -0.000001 0.007017 -0.000841 0.000748 0.000439 5 C 0.000203 -0.000205 0.057905 -0.004484 0.000103 -0.000219 6 C 0.000089 -0.000217 -0.029254 -0.000295 0.010545 -0.008770 7 H -0.000222 -0.000403 0.002762 -0.000573 0.002702 -0.000331 8 C 0.000883 0.001203 0.003994 -0.000377 -0.000349 0.000647 9 H -0.000208 -0.001388 0.001690 0.000267 0.001711 -0.000306 10 H 0.000491 0.001201 0.000734 0.000236 -0.000371 0.000060 11 C -0.000441 -0.000127 0.000788 -0.000055 -0.000018 0.000099 12 H 0.000142 0.000007 -0.000358 0.000028 -0.000066 -0.000025 13 H -0.000224 -0.000040 0.000153 -0.000003 0.000054 0.000021 14 H -0.000040 -0.000027 -0.000039 -0.000010 -0.000028 0.000001 15 C 0.000153 -0.000039 -0.051970 0.008492 -0.014683 -0.000110 16 H -0.000003 -0.000010 0.008492 -0.001075 -0.001465 0.002398 17 H 0.000054 -0.000028 -0.014683 -0.001465 0.004925 -0.002582 18 H 0.000021 0.000001 -0.000110 0.002398 -0.002582 -0.000716 19 O -0.000007 0.000018 -0.039916 0.000100 0.005166 -0.007213 20 O -0.000023 -0.000005 0.008390 0.001566 -0.006341 0.007393 21 O 0.000035 0.000033 -0.001802 -0.000075 -0.000303 0.000014 22 O -0.000090 0.000019 0.000405 0.000094 -0.000093 -0.000006 23 H 0.000016 -0.000002 -0.000565 -0.000025 -0.000026 -0.000018 19 20 21 22 23 1 H 0.009387 -0.007959 -0.000236 0.000385 0.000241 2 C -0.032923 -0.007420 0.000002 -0.000535 0.001143 3 H 0.000036 0.001722 -0.000156 -0.000066 -0.000021 4 H -0.008028 0.005315 0.000101 -0.000068 0.000046 5 C 0.024361 0.000204 0.001769 0.000278 -0.001071 6 C 0.047170 -0.010970 -0.002501 -0.000281 -0.000679 7 H 0.001849 -0.000290 0.000700 -0.001307 0.000731 8 C 0.001957 -0.000010 0.001138 0.000919 -0.000063 9 H -0.000020 -0.000069 -0.001204 -0.000273 0.000075 10 H 0.000910 -0.000104 0.001714 0.000317 -0.000058 11 C -0.000236 -0.000091 0.000350 -0.000172 0.000048 12 H 0.000129 0.000000 -0.000014 0.000165 -0.000050 13 H -0.000007 -0.000023 0.000035 -0.000090 0.000016 14 H 0.000018 -0.000005 0.000033 0.000019 -0.000002 15 C -0.039916 0.008390 -0.001802 0.000405 -0.000565 16 H 0.000100 0.001566 -0.000075 0.000094 -0.000025 17 H 0.005166 -0.006341 -0.000303 -0.000093 -0.000026 18 H -0.007213 0.007393 0.000014 -0.000006 -0.000018 19 O 0.448983 -0.167032 -0.001386 0.000792 0.000659 20 O -0.167032 0.891438 0.000606 0.000023 -0.000012 21 O -0.001386 0.000606 0.002003 -0.000528 0.000131 22 O 0.000792 0.000023 -0.000528 0.001318 -0.000524 23 H 0.000659 -0.000012 0.000131 -0.000524 0.000598 Mulliken charges and spin densities: 1 2 1 H 0.287806 0.000924 2 C -1.409767 -0.002261 3 H 0.276215 0.000654 4 H 0.232499 -0.003379 5 C 1.673026 -0.010447 6 C 1.011771 0.018754 7 H 0.477968 -0.002070 8 C -0.602812 -0.001122 9 H 0.350292 -0.000237 10 H 0.192998 0.000745 11 C -1.104425 -0.000157 12 H 0.282556 0.000171 13 H 0.256610 0.000065 14 H 0.260614 -0.000013 15 C -1.456761 -0.002544 16 H 0.307629 0.000801 17 H 0.229272 0.000092 18 H 0.257485 -0.002802 19 O -0.279294 0.284756 20 O -0.465411 0.716330 21 O -0.585883 0.000391 22 O -0.418832 0.000775 23 H 0.226445 0.000575 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.613247 -0.004063 5 C 1.673026 -0.010447 6 C 1.489740 0.016685 8 C -0.059522 -0.000615 11 C -0.304645 0.000067 15 C -0.662375 -0.004453 19 O -0.279294 0.284756 20 O -0.465411 0.716330 21 O -0.585883 0.000391 22 O -0.192387 0.001349 APT charges: 1 1 H 0.023694 2 C -0.055996 3 H 0.021227 4 H 0.023876 5 C 0.391989 6 C 0.371931 7 H -0.018356 8 C 0.058362 9 H -0.018974 10 H -0.012621 11 C 0.057317 12 H 0.010119 13 H -0.016995 14 H -0.022603 15 C -0.044570 16 H 0.022844 17 H 0.003625 18 H 0.024994 19 O -0.354305 20 O -0.116219 21 O -0.340385 22 O -0.282510 23 H 0.273557 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.012801 5 C 0.391989 6 C 0.353576 8 C 0.026766 11 C 0.027838 15 C 0.006893 19 O -0.354305 20 O -0.116219 21 O -0.340385 22 O -0.008953 Electronic spatial extent (au): = 1605.2146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6769 Y= -3.1286 Z= -0.1440 Tot= 3.2042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0997 YY= -62.0084 ZZ= -60.1911 XY= -2.3943 XZ= -1.3070 YZ= -0.1369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9999 YY= 1.0913 ZZ= 2.9086 XY= -2.3943 XZ= -1.3070 YZ= -0.1369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8147 YYY= 10.9050 ZZZ= -1.7513 XYY= -13.7048 XXY= -4.3078 XXZ= 2.8921 XZZ= -5.1923 YZZ= 3.4734 YYZ= -0.0738 XYZ= -1.7869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1239.2528 YYYY= -580.3845 ZZZZ= -261.3238 XXXY= 15.2182 XXXZ= 2.7151 YYYX= -28.6248 YYYZ= -2.5618 ZZZX= 4.6883 ZZZY= 0.0417 XXYY= -298.2941 XXZZ= -240.7848 YYZZ= -144.5803 XXYZ= 0.7747 YYXZ= 4.1670 ZZXY= -1.2249 N-N= 6.142743816660D+02 E-N=-2.486137954257D+03 KE= 5.340829990009D+02 Exact polarizability: 106.823 -2.820 93.214 -0.266 -1.497 81.999 Approx polarizability: 105.537 -2.399 101.089 0.878 -2.989 93.129 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00023 -1.01389 -0.36178 -0.33820 2 C(13) 0.00242 2.72422 0.97207 0.90870 3 H(1) -0.00038 -1.71822 -0.61310 -0.57314 4 H(1) -0.00016 -0.70387 -0.25116 -0.23479 5 C(13) -0.00869 -9.76993 -3.48615 -3.25890 6 C(13) -0.00058 -0.65627 -0.23417 -0.21891 7 H(1) -0.00006 -0.28368 -0.10122 -0.09463 8 C(13) -0.00056 -0.62528 -0.22312 -0.20857 9 H(1) 0.00002 0.07833 0.02795 0.02613 10 H(1) 0.00007 0.33287 0.11878 0.11103 11 C(13) -0.00008 -0.08562 -0.03055 -0.02856 12 H(1) 0.00000 0.01942 0.00693 0.00648 13 H(1) 0.00000 0.02095 0.00748 0.00699 14 H(1) -0.00003 -0.12133 -0.04329 -0.04047 15 C(13) 0.00242 2.72519 0.97242 0.90903 16 H(1) -0.00035 -1.56376 -0.55799 -0.52161 17 H(1) -0.00020 -0.90614 -0.32333 -0.30226 18 H(1) -0.00023 -1.05031 -0.37478 -0.35035 19 O(17) 0.03933 -23.84344 -8.50793 -7.95332 20 O(17) 0.03983 -24.14312 -8.61487 -8.05328 21 O(17) 0.00006 -0.03682 -0.01314 -0.01228 22 O(17) -0.00018 0.10849 0.03871 0.03619 23 H(1) 0.00002 0.10411 0.03715 0.03473 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001324 -0.004325 0.005649 2 Atom -0.004977 -0.005145 0.010121 3 Atom -0.000417 0.001052 -0.000635 4 Atom -0.005143 0.001742 0.003401 5 Atom 0.003921 0.001992 -0.005913 6 Atom 0.008318 -0.004354 -0.003964 7 Atom 0.007780 -0.004465 -0.003315 8 Atom 0.002191 -0.001157 -0.001034 9 Atom 0.001662 -0.000237 -0.001426 10 Atom 0.001900 -0.000880 -0.001020 11 Atom 0.001394 -0.000642 -0.000753 12 Atom 0.001559 -0.000799 -0.000760 13 Atom 0.001409 -0.000693 -0.000716 14 Atom 0.000937 -0.000418 -0.000519 15 Atom -0.004137 0.013839 -0.009702 16 Atom -0.000644 0.004001 -0.003358 17 Atom -0.001884 0.001471 0.000413 18 Atom -0.005680 0.013865 -0.008186 19 Atom -0.826715 -0.566013 1.392729 20 Atom -1.536732 -1.086156 2.622888 21 Atom 0.010537 -0.005579 -0.004958 22 Atom 0.002292 -0.000372 -0.001920 23 Atom 0.001891 0.005077 -0.006968 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001455 0.006335 -0.002324 2 Atom -0.001024 -0.003497 -0.015088 3 Atom -0.003571 0.002198 -0.003506 4 Atom -0.003160 0.003768 -0.011735 5 Atom -0.010525 0.002459 -0.002984 6 Atom -0.004097 0.000472 0.000040 7 Atom -0.001274 -0.003747 0.000534 8 Atom -0.000922 0.000192 0.000069 9 Atom -0.002027 0.000097 -0.000082 10 Atom -0.001291 0.001201 -0.000476 11 Atom -0.000546 0.000072 0.000027 12 Atom -0.000053 0.000136 -0.000002 13 Atom -0.000421 -0.000430 0.000097 14 Atom -0.000412 0.000072 -0.000006 15 Atom 0.001771 0.003036 0.011062 16 Atom -0.004011 0.000125 0.000501 17 Atom -0.004545 -0.004038 0.005743 18 Atom -0.004229 -0.001239 0.005022 19 Atom -0.017908 0.073166 0.686762 20 Atom 0.032835 0.126414 1.300402 21 Atom 0.002443 0.001355 0.000399 22 Atom 0.004713 -0.002852 -0.001020 23 Atom 0.010553 0.000167 0.000278 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -2.715 -0.969 -0.906 0.8529 0.2754 -0.4436 1 H(1) Bbb -0.0048 -2.579 -0.920 -0.860 -0.1488 0.9426 0.2990 Bcc 0.0099 5.294 1.889 1.766 0.5005 -0.1889 0.8449 Baa -0.0152 -2.033 -0.725 -0.678 0.2609 0.8126 0.5212 2 C(13) Bbb -0.0045 -0.603 -0.215 -0.201 0.9602 -0.2741 -0.0533 Bcc 0.0196 2.636 0.940 0.879 -0.0996 -0.5144 0.8518 Baa -0.0037 -1.949 -0.696 -0.650 0.4529 0.7276 0.5153 3 H(1) Bbb -0.0027 -1.453 -0.519 -0.485 0.7215 0.0405 -0.6912 Bcc 0.0064 3.402 1.214 1.135 -0.5238 0.6848 -0.5066 Baa -0.0092 -4.916 -1.754 -1.640 -0.0838 0.7170 0.6920 4 H(1) Bbb -0.0063 -3.356 -1.197 -1.119 0.9692 0.2199 -0.1105 Bcc 0.0155 8.272 2.952 2.759 0.2314 -0.6615 0.7134 Baa -0.0079 -1.054 -0.376 -0.351 0.5635 0.7235 0.3989 5 C(13) Bbb -0.0064 -0.859 -0.307 -0.287 -0.4005 -0.1831 0.8978 Bcc 0.0143 1.913 0.682 0.638 0.7225 -0.6657 0.1866 Baa -0.0056 -0.749 -0.267 -0.250 0.2844 0.9528 -0.1065 6 C(13) Bbb -0.0040 -0.531 -0.190 -0.177 -0.0011 0.1114 0.9938 Bcc 0.0095 1.280 0.457 0.427 0.9587 -0.2826 0.0327 Baa -0.0047 -2.501 -0.893 -0.834 -0.0700 0.8501 -0.5219 7 H(1) Bbb -0.0044 -2.336 -0.834 -0.779 0.3011 0.5168 0.8014 Bcc 0.0091 4.838 1.726 1.614 0.9510 -0.1011 -0.2922 Baa -0.0014 -0.192 -0.068 -0.064 0.2507 0.9253 -0.2846 8 C(13) Bbb -0.0010 -0.135 -0.048 -0.045 0.0255 0.2875 0.9574 Bcc 0.0024 0.327 0.117 0.109 0.9677 -0.2473 0.0485 Baa -0.0015 -0.816 -0.291 -0.272 0.5246 0.8340 0.1709 9 H(1) Bbb -0.0014 -0.761 -0.272 -0.254 -0.1157 -0.1290 0.9849 Bcc 0.0030 1.577 0.563 0.526 0.8434 -0.5364 0.0288 Baa -0.0015 -0.775 -0.277 -0.258 -0.2754 0.1657 0.9469 10 H(1) Bbb -0.0014 -0.740 -0.264 -0.247 0.3811 0.9231 -0.0507 Bcc 0.0028 1.515 0.541 0.505 0.8825 -0.3470 0.3174 Baa -0.0008 -0.109 -0.039 -0.036 0.2097 0.7676 -0.6057 11 C(13) Bbb -0.0007 -0.097 -0.035 -0.032 0.1259 0.5931 0.7952 Bcc 0.0015 0.206 0.073 0.069 0.9696 -0.2430 0.0277 Baa -0.0008 -0.427 -0.152 -0.142 0.0240 0.9993 -0.0297 12 H(1) Bbb -0.0008 -0.410 -0.146 -0.137 -0.0574 0.0311 0.9979 Bcc 0.0016 0.837 0.299 0.279 0.9981 -0.0222 0.0581 Baa -0.0008 -0.430 -0.154 -0.144 0.0934 -0.4261 0.8999 13 H(1) Bbb -0.0008 -0.410 -0.146 -0.137 0.2489 0.8851 0.3932 Bcc 0.0016 0.840 0.300 0.280 0.9640 -0.1873 -0.1887 Baa -0.0005 -0.289 -0.103 -0.096 0.2494 0.8004 -0.5451 14 H(1) Bbb -0.0005 -0.274 -0.098 -0.091 0.1107 0.5356 0.8372 Bcc 0.0011 0.563 0.201 0.188 0.9621 -0.2691 0.0450 Baa -0.0145 -1.952 -0.697 -0.651 -0.2085 -0.3438 0.9156 15 C(13) Bbb -0.0040 -0.539 -0.192 -0.180 0.9704 -0.1892 0.1500 Bcc 0.0186 2.491 0.889 0.831 0.1216 0.9198 0.3731 Baa -0.0036 -1.909 -0.681 -0.637 -0.4160 -0.2774 0.8660 16 H(1) Bbb -0.0028 -1.467 -0.524 -0.489 0.7610 0.4151 0.4986 Bcc 0.0063 3.377 1.205 1.126 -0.4978 0.8664 0.0384 Baa -0.0051 -2.696 -0.962 -0.899 0.8485 0.5237 0.0766 17 H(1) Bbb -0.0048 -2.563 -0.915 -0.855 0.2620 -0.5414 0.7989 Bcc 0.0099 5.259 1.877 1.754 -0.4598 0.6578 0.5966 Baa -0.0093 -4.967 -1.773 -1.657 0.1100 -0.1913 0.9754 18 H(1) Bbb -0.0065 -3.491 -1.246 -1.164 0.9736 0.2182 -0.0670 Bcc 0.0159 8.458 3.018 2.821 -0.2000 0.9570 0.2102 Baa -0.8509 61.568 21.969 20.537 0.8669 0.4681 -0.1716 19 O(17) Bbb -0.7604 55.019 19.632 18.352 -0.4979 0.8310 -0.2481 Bcc 1.6112 -116.587 -41.601 -38.889 0.0264 0.3005 0.9534 Baa -1.5415 111.539 39.800 37.206 0.9885 0.1333 -0.0716 20 O(17) Bbb -1.4956 108.223 38.617 36.099 -0.1486 0.9443 -0.2936 Bcc 3.0371 -219.763 -78.417 -73.305 0.0285 0.3009 0.9532 Baa -0.0060 0.433 0.155 0.144 -0.1260 0.9693 -0.2111 21 O(17) Bbb -0.0050 0.365 0.130 0.122 -0.1156 0.1970 0.9736 Bcc 0.0110 -0.798 -0.285 -0.266 0.9853 0.1471 0.0872 Baa -0.0044 0.320 0.114 0.107 0.6321 -0.6173 0.4684 22 O(17) Bbb -0.0024 0.173 0.062 0.058 -0.0628 0.5616 0.8250 Bcc 0.0068 -0.494 -0.176 -0.165 0.7723 0.5509 -0.3163 Baa -0.0072 -3.843 -1.371 -1.282 0.7350 -0.6370 0.2325 23 H(1) Bbb -0.0070 -3.713 -1.325 -1.239 -0.1858 0.1405 0.9725 Bcc 0.0142 7.556 2.696 2.520 0.6521 0.7580 0.0151 --------------------------------------------------------------------------------- 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 --- -8.4434 -0.0012 -0.0009 -0.0006 2.7399 5.1376 Low frequencies --- 59.3795 87.1521 122.0552 Diagonal vibrational polarizability: 6.5754861 32.5378402 17.7845359 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 59.3792 87.1485 122.0446 Red. masses -- 3.7267 2.1577 6.1079 Frc consts -- 0.0077 0.0097 0.0536 IR Inten -- 0.3787 0.4393 3.6665 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.27 0.03 0.06 0.01 -0.02 0.02 -0.18 0.14 2 6 0.04 -0.18 -0.07 0.00 0.01 0.00 -0.02 -0.12 0.08 3 1 0.00 -0.25 -0.20 -0.04 -0.01 0.00 -0.05 -0.17 -0.01 4 1 0.03 -0.13 -0.05 0.00 0.07 0.03 -0.03 -0.09 0.07 5 6 0.01 -0.01 -0.03 -0.02 -0.02 -0.01 -0.04 -0.01 0.09 6 6 0.01 -0.01 -0.01 -0.02 -0.03 -0.05 -0.05 -0.01 0.07 7 1 0.07 -0.09 -0.02 -0.05 -0.01 -0.05 -0.10 0.00 0.07 8 6 -0.01 0.03 0.14 -0.01 -0.05 -0.12 0.00 0.02 -0.01 9 1 0.00 -0.02 0.25 0.10 0.03 -0.39 0.04 0.02 -0.02 10 1 -0.05 0.16 0.15 -0.13 -0.31 -0.14 0.07 0.00 -0.01 11 6 0.02 -0.04 0.15 0.03 0.16 0.16 -0.07 0.14 -0.09 12 1 0.00 0.01 0.03 -0.04 0.05 0.50 -0.13 0.16 -0.10 13 1 0.07 -0.17 0.14 0.15 0.50 0.17 -0.14 0.16 -0.09 14 1 0.00 0.01 0.27 0.02 0.08 0.03 0.02 0.20 -0.15 15 6 -0.02 0.11 -0.16 -0.06 -0.03 0.02 -0.06 0.06 0.03 16 1 0.08 0.11 -0.36 -0.07 -0.04 0.04 0.06 0.09 -0.13 17 1 -0.16 0.28 -0.15 -0.08 -0.06 0.01 -0.21 0.19 0.02 18 1 0.00 0.01 -0.07 -0.06 -0.01 0.05 -0.03 -0.06 0.13 19 8 0.00 0.03 0.12 0.00 -0.01 -0.02 -0.03 0.04 0.24 20 8 0.01 0.03 0.16 0.00 0.04 0.08 -0.04 -0.13 -0.29 21 8 -0.03 0.05 -0.09 -0.01 -0.05 -0.03 -0.06 0.01 0.05 22 8 -0.02 -0.02 -0.20 0.07 -0.03 -0.04 0.32 -0.01 -0.12 23 1 -0.02 -0.01 -0.20 0.07 0.02 -0.05 0.34 0.28 -0.15 4 5 6 A A A Frequencies -- 129.8445 167.1882 196.4167 Red. masses -- 4.0003 4.1768 1.3902 Frc consts -- 0.0397 0.0688 0.0316 IR Inten -- 3.0732 5.8502 2.0323 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 -0.05 0.06 0.04 -0.10 0.04 -0.26 0.00 0.04 2 6 0.12 0.03 0.05 -0.04 -0.06 0.03 -0.06 -0.05 0.01 3 1 -0.03 -0.09 -0.04 -0.12 -0.12 0.01 0.07 0.05 0.07 4 1 0.09 0.22 0.14 -0.06 0.04 0.02 -0.03 -0.23 -0.08 5 6 0.02 0.04 0.03 0.00 -0.07 0.03 0.01 0.00 0.04 6 6 0.03 0.01 -0.06 0.01 -0.11 0.04 0.00 0.01 0.05 7 1 0.00 -0.03 -0.07 0.00 -0.12 0.03 -0.02 -0.01 0.04 8 6 -0.01 -0.05 -0.06 0.10 0.00 0.05 0.01 -0.01 -0.01 9 1 -0.03 0.00 -0.17 0.18 -0.05 0.12 -0.03 0.02 -0.07 10 1 -0.10 -0.16 -0.07 0.17 0.07 0.05 0.03 -0.08 -0.01 11 6 0.05 -0.08 0.10 0.01 0.16 -0.08 0.00 -0.01 -0.03 12 1 0.13 -0.18 0.31 -0.18 0.28 -0.28 0.15 -0.15 0.24 13 1 0.12 0.13 0.11 -0.05 -0.03 -0.09 -0.12 0.31 -0.02 14 1 -0.04 -0.23 0.01 0.16 0.38 0.01 -0.04 -0.20 -0.32 15 6 -0.07 0.07 0.03 -0.10 -0.04 0.03 0.06 0.02 -0.01 16 1 0.03 0.10 -0.10 -0.03 -0.03 -0.07 -0.21 -0.08 0.22 17 1 -0.25 0.15 0.01 -0.24 0.01 0.01 0.42 -0.10 0.05 18 1 -0.05 0.00 0.19 -0.08 -0.07 0.16 0.00 0.24 -0.31 19 8 0.00 0.07 0.16 0.15 0.04 0.02 0.02 0.02 0.06 20 8 -0.01 -0.07 -0.21 0.11 0.24 -0.09 0.02 0.03 -0.01 21 8 0.13 0.00 -0.09 -0.07 -0.08 0.01 0.00 0.03 0.00 22 8 -0.22 0.01 0.03 -0.16 -0.11 0.00 -0.05 -0.02 -0.07 23 1 -0.22 -0.18 0.19 -0.18 -0.30 -0.15 -0.06 -0.07 -0.08 7 8 9 A A A Frequencies -- 223.4838 248.0902 267.3450 Red. masses -- 1.1807 1.9698 1.4149 Frc consts -- 0.0347 0.0714 0.0596 IR Inten -- 0.7102 1.8988 1.9212 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.04 -0.01 0.50 -0.21 0.03 0.38 -0.18 0.07 2 6 0.01 -0.01 0.00 0.13 -0.06 0.00 -0.06 0.01 0.01 3 1 0.11 0.07 0.03 -0.12 -0.27 -0.17 -0.48 -0.29 -0.12 4 1 0.03 -0.13 -0.02 0.08 0.28 0.15 -0.16 0.52 0.06 5 6 -0.01 0.01 0.00 0.02 -0.03 -0.02 0.00 0.01 0.02 6 6 0.00 -0.01 -0.03 -0.02 0.04 -0.03 0.00 -0.01 0.03 7 1 -0.02 -0.01 -0.03 -0.02 0.09 -0.01 0.00 -0.04 0.02 8 6 -0.01 -0.01 -0.03 -0.04 0.03 -0.03 -0.01 -0.02 0.03 9 1 0.02 -0.01 -0.05 -0.09 0.04 -0.03 0.01 -0.02 0.01 10 1 -0.04 -0.03 -0.03 -0.07 0.02 -0.03 0.00 -0.03 0.03 11 6 0.00 0.03 0.03 0.00 -0.06 0.01 -0.05 0.05 -0.03 12 1 -0.22 0.20 -0.26 0.05 -0.07 0.01 -0.10 0.07 -0.05 13 1 0.18 -0.34 0.03 0.04 -0.08 0.01 -0.11 0.05 -0.03 14 1 0.06 0.28 0.40 -0.06 -0.11 0.05 0.02 0.11 -0.06 15 6 -0.01 0.01 0.00 -0.02 -0.07 0.03 0.08 0.02 -0.02 16 1 -0.28 -0.09 0.22 -0.26 -0.15 0.25 0.01 0.00 0.05 17 1 0.30 -0.14 0.03 0.23 -0.25 0.04 0.23 0.02 0.01 18 1 -0.07 0.25 -0.25 -0.08 0.16 -0.14 0.06 0.06 -0.17 19 8 -0.02 0.02 0.05 0.04 -0.02 0.00 -0.03 0.00 -0.02 20 8 -0.02 -0.01 -0.01 0.03 0.05 -0.03 -0.02 -0.02 0.02 21 8 0.05 -0.02 -0.03 -0.15 0.04 0.03 0.09 -0.01 -0.01 22 8 0.00 -0.01 0.01 0.02 0.07 0.01 -0.01 -0.03 -0.02 23 1 0.01 0.00 0.08 0.00 0.08 -0.16 0.00 -0.02 0.10 10 11 12 A A A Frequencies -- 296.4460 298.7548 331.1974 Red. masses -- 1.9188 3.0890 2.8322 Frc consts -- 0.0994 0.1624 0.1830 IR Inten -- 2.6718 6.6067 0.7119 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.08 -0.09 0.17 0.29 -0.12 -0.06 -0.07 0.02 2 6 0.11 0.04 -0.03 0.09 0.19 0.03 -0.16 0.01 -0.03 3 1 0.19 0.08 -0.04 0.09 0.22 0.12 -0.36 -0.12 -0.01 4 1 0.14 -0.01 0.09 0.10 0.24 0.15 -0.22 0.22 -0.14 5 6 -0.01 0.00 -0.06 0.03 0.04 -0.01 0.00 -0.01 0.00 6 6 0.01 -0.05 -0.03 0.02 -0.02 0.06 0.06 0.00 0.01 7 1 0.09 -0.09 -0.03 0.08 0.06 0.09 0.03 0.03 0.01 8 6 0.02 0.03 0.14 0.02 -0.07 -0.03 0.17 0.07 -0.02 9 1 0.05 -0.06 0.36 0.01 -0.02 -0.14 0.16 0.05 0.02 10 1 0.06 0.28 0.16 0.04 -0.20 -0.04 0.18 0.08 -0.02 11 6 -0.04 0.07 0.00 0.01 -0.01 -0.02 0.24 -0.03 -0.03 12 1 0.06 -0.02 0.16 -0.07 0.02 -0.06 0.34 -0.06 -0.04 13 1 -0.25 0.30 0.00 0.03 -0.07 -0.02 0.28 -0.08 -0.03 14 1 0.00 -0.03 -0.30 0.05 0.06 0.04 0.14 -0.12 0.02 15 6 -0.12 0.01 -0.04 0.02 0.13 -0.10 -0.17 0.02 0.02 16 1 -0.35 -0.09 0.07 -0.04 0.08 -0.17 -0.35 -0.07 0.06 17 1 0.04 -0.10 -0.03 0.12 0.24 -0.05 -0.11 -0.06 0.01 18 1 -0.18 0.25 -0.14 0.01 0.18 -0.22 -0.21 0.25 0.02 19 8 -0.02 0.00 -0.03 -0.01 0.03 0.01 -0.04 0.00 0.00 20 8 -0.02 -0.04 0.00 0.01 -0.09 0.02 -0.02 -0.08 0.03 21 8 0.04 -0.06 -0.03 -0.16 -0.04 0.13 -0.03 0.02 0.02 22 8 0.02 -0.03 0.04 -0.03 -0.14 -0.06 0.01 0.01 0.00 23 1 0.04 0.04 0.15 -0.07 -0.27 -0.42 0.00 0.01 -0.04 13 14 15 A A A Frequencies -- 372.7920 384.3617 392.5914 Red. masses -- 4.2019 2.3618 1.5384 Frc consts -- 0.3441 0.2056 0.1397 IR Inten -- 12.9296 19.1878 89.4499 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.09 0.01 -0.01 0.21 -0.15 -0.06 0.07 -0.06 2 6 0.11 -0.05 0.00 -0.04 0.11 -0.01 -0.05 0.04 -0.03 3 1 0.19 -0.04 -0.15 -0.12 0.12 0.17 -0.12 0.02 0.06 4 1 0.14 -0.11 0.15 -0.07 0.23 -0.02 -0.07 0.10 -0.09 5 6 -0.06 0.02 -0.01 -0.02 -0.05 -0.04 0.01 -0.02 -0.02 6 6 0.01 0.00 0.01 -0.04 -0.05 -0.09 0.00 -0.01 -0.06 7 1 0.02 0.02 0.01 -0.05 -0.05 -0.09 0.01 -0.04 -0.07 8 6 0.10 0.04 0.01 0.02 0.04 0.00 -0.02 0.01 0.01 9 1 0.14 -0.01 0.10 0.08 -0.03 0.15 0.00 -0.02 0.09 10 1 0.13 0.12 0.01 0.00 0.21 0.02 -0.05 0.11 0.02 11 6 0.14 -0.01 -0.01 0.05 -0.01 0.00 -0.03 0.01 0.01 12 1 0.22 -0.04 0.01 0.13 -0.05 0.05 -0.02 0.00 0.03 13 1 0.16 -0.01 0.00 0.05 0.03 0.00 -0.06 0.05 0.00 14 1 0.07 -0.08 0.00 -0.01 -0.09 -0.03 -0.03 0.00 -0.04 15 6 0.11 -0.05 0.03 0.10 -0.08 -0.06 0.01 -0.04 -0.01 16 1 0.22 0.05 0.13 0.20 0.00 -0.01 0.03 -0.01 0.02 17 1 0.16 -0.09 0.03 0.15 -0.07 -0.04 0.01 -0.07 -0.02 18 1 0.14 -0.21 -0.04 0.12 -0.23 -0.14 0.02 -0.06 0.00 19 8 -0.21 0.04 0.00 0.01 0.04 0.16 0.02 0.01 0.08 20 8 -0.26 0.19 -0.05 0.00 0.04 0.01 0.02 -0.03 0.02 21 8 0.04 -0.05 0.03 -0.11 -0.07 -0.06 0.02 -0.02 -0.05 22 8 0.03 -0.08 0.01 0.01 -0.02 0.01 0.04 0.07 0.08 23 1 -0.03 -0.37 -0.41 0.08 0.40 0.51 -0.08 -0.51 -0.77 16 17 18 A A A Frequencies -- 426.9542 506.3983 536.4611 Red. masses -- 3.0894 3.4710 3.9268 Frc consts -- 0.3318 0.5244 0.6658 IR Inten -- 1.3844 2.7617 3.9086 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.13 -0.04 -0.06 -0.23 0.29 0.00 0.10 -0.11 2 6 0.00 -0.01 -0.21 -0.02 -0.07 0.08 -0.01 0.03 -0.01 3 1 -0.04 -0.07 -0.32 0.01 -0.12 -0.14 -0.05 0.04 0.12 4 1 -0.01 -0.03 -0.33 -0.01 -0.17 0.01 -0.02 0.10 -0.01 5 6 0.05 0.14 -0.12 -0.02 0.12 0.09 0.00 -0.06 -0.03 6 6 0.06 0.04 -0.01 -0.09 -0.02 -0.13 -0.05 0.16 0.00 7 1 0.20 0.10 0.02 -0.22 -0.02 -0.15 -0.15 0.36 0.05 8 6 -0.02 -0.03 0.02 -0.04 0.12 -0.05 -0.12 0.26 -0.09 9 1 -0.03 -0.01 -0.02 0.04 -0.01 0.23 -0.16 0.21 0.05 10 1 -0.02 -0.05 0.02 -0.08 0.43 -0.02 -0.16 0.38 -0.07 11 6 -0.05 0.01 -0.01 0.03 0.00 0.01 -0.03 0.01 0.02 12 1 -0.09 0.02 -0.01 0.16 -0.05 0.07 0.19 -0.04 0.01 13 1 -0.11 0.03 -0.01 0.14 0.01 0.02 0.13 -0.07 0.02 14 1 0.00 0.05 -0.05 -0.12 -0.13 0.08 -0.26 -0.18 0.16 15 6 0.01 -0.06 0.14 0.07 0.17 0.11 -0.05 -0.08 -0.06 16 1 0.10 0.07 0.41 0.10 0.20 0.15 -0.09 -0.12 -0.12 17 1 -0.11 -0.41 0.02 0.17 0.20 0.15 -0.11 -0.07 -0.07 18 1 0.04 -0.13 0.35 0.08 0.11 -0.01 -0.06 -0.01 0.00 19 8 -0.01 0.16 0.06 0.03 0.06 -0.11 0.05 -0.09 0.05 20 8 0.02 -0.07 0.03 0.07 -0.07 0.01 0.04 0.02 -0.01 21 8 -0.02 -0.01 0.08 -0.08 -0.15 -0.07 0.15 0.00 0.13 22 8 -0.02 -0.10 -0.04 0.02 -0.10 0.05 0.01 -0.20 -0.05 23 1 0.00 -0.01 0.08 0.01 -0.08 -0.07 0.01 -0.25 0.01 19 20 21 A A A Frequencies -- 649.0979 768.5754 777.8336 Red. masses -- 2.8517 3.7221 1.4820 Frc consts -- 0.7079 1.2954 0.5283 IR Inten -- 8.9630 4.0849 1.7996 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.02 0.04 -0.11 -0.06 0.26 0.03 0.00 -0.04 2 6 0.02 0.00 -0.02 -0.01 -0.06 0.22 -0.01 0.02 -0.04 3 1 -0.22 -0.06 0.25 -0.10 -0.09 0.36 0.02 0.02 -0.10 4 1 -0.07 0.13 -0.46 -0.04 -0.03 0.06 0.00 0.01 0.01 5 6 0.24 -0.05 0.03 0.13 -0.07 0.02 -0.05 0.03 0.00 6 6 0.12 0.05 -0.11 0.09 0.03 -0.08 -0.03 -0.01 -0.02 7 1 0.15 0.08 -0.10 0.06 0.16 -0.05 -0.10 0.13 0.02 8 6 -0.01 -0.02 0.00 0.00 -0.05 -0.06 0.01 -0.10 -0.07 9 1 -0.06 -0.03 0.07 -0.10 -0.15 0.28 -0.07 -0.30 0.48 10 1 -0.11 0.10 0.01 0.01 0.32 -0.02 0.18 0.44 -0.03 11 6 -0.06 -0.01 0.01 -0.03 -0.02 0.00 0.02 -0.02 -0.02 12 1 -0.14 0.01 0.03 -0.27 -0.02 0.16 -0.33 -0.04 0.26 13 1 -0.11 0.04 0.01 0.08 0.15 0.01 0.30 0.24 -0.01 14 1 0.02 0.05 -0.05 0.06 0.10 0.03 0.10 0.13 0.10 15 6 0.05 0.10 0.08 -0.01 -0.15 -0.12 0.00 0.03 0.02 16 1 -0.17 -0.09 -0.12 -0.08 -0.23 -0.22 0.03 0.06 0.06 17 1 -0.11 0.17 0.06 -0.08 -0.13 -0.13 0.03 0.02 0.03 18 1 -0.01 0.41 0.26 -0.03 -0.08 -0.06 0.01 -0.02 -0.01 19 8 -0.05 -0.13 0.03 -0.07 0.26 -0.08 0.02 -0.07 0.02 20 8 -0.10 0.07 -0.02 0.00 -0.04 0.01 0.00 0.01 0.00 21 8 -0.06 -0.03 0.00 0.00 0.03 0.05 0.02 0.04 0.06 22 8 0.01 -0.03 0.01 -0.01 0.00 -0.02 -0.01 0.03 -0.03 23 1 0.02 0.06 0.08 -0.01 0.01 0.02 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 845.4400 952.1313 955.3082 Red. masses -- 2.8733 1.9169 1.4965 Frc consts -- 1.2100 1.0239 0.8046 IR Inten -- 9.1452 12.2042 3.7522 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.12 -0.29 -0.04 -0.17 0.32 0.08 0.14 -0.27 2 6 0.05 0.01 -0.15 -0.01 0.08 0.01 -0.03 -0.09 0.05 3 1 0.00 0.03 0.04 0.03 -0.01 -0.33 0.01 0.03 0.34 4 1 0.03 0.10 -0.20 0.02 -0.11 -0.08 -0.04 0.09 0.29 5 6 0.12 -0.14 0.07 0.01 0.09 0.03 0.00 -0.01 -0.08 6 6 -0.15 -0.12 0.17 0.06 0.06 0.11 0.07 -0.02 0.05 7 1 -0.34 -0.21 0.13 0.18 -0.18 0.05 0.20 -0.12 0.03 8 6 -0.02 0.04 -0.05 0.00 0.04 0.00 0.02 0.04 -0.02 9 1 0.00 -0.02 0.08 -0.31 0.12 -0.01 -0.05 0.06 -0.01 10 1 0.21 0.08 -0.04 0.34 -0.06 0.00 0.23 0.00 -0.03 11 6 -0.02 0.02 -0.02 -0.03 -0.02 -0.05 -0.07 0.00 -0.02 12 1 0.06 -0.05 0.11 -0.20 -0.07 0.21 -0.04 -0.06 0.13 13 1 0.29 0.01 -0.01 0.34 0.15 -0.03 0.22 0.03 -0.01 14 1 -0.23 -0.12 0.20 -0.10 0.03 0.20 -0.24 -0.08 0.19 15 6 0.06 0.00 0.05 0.00 -0.08 -0.04 0.01 0.10 -0.03 16 1 -0.14 -0.19 -0.19 -0.08 -0.17 -0.19 0.05 0.22 0.35 17 1 -0.08 0.15 0.06 -0.05 0.01 -0.03 -0.07 -0.32 -0.15 18 1 0.01 0.28 0.19 -0.03 0.01 -0.06 0.05 0.01 0.24 19 8 -0.04 0.12 -0.03 0.01 -0.03 0.02 0.00 -0.01 -0.01 20 8 0.00 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 21 8 0.02 -0.01 -0.02 -0.05 -0.01 -0.12 -0.01 -0.01 -0.03 22 8 0.00 0.04 0.00 0.02 -0.06 0.06 0.00 0.00 0.01 23 1 -0.01 0.01 -0.01 0.02 0.02 0.00 0.00 0.01 0.01 25 26 27 A A A Frequencies -- 966.2769 993.3852 1024.2533 Red. masses -- 2.0103 1.9796 1.3741 Frc consts -- 1.1059 1.1509 0.8493 IR Inten -- 13.8860 5.7721 0.8977 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.11 -0.23 -0.14 -0.12 0.35 0.23 -0.04 -0.08 2 6 -0.01 -0.05 0.00 0.03 0.04 0.09 -0.12 0.02 -0.01 3 1 0.02 0.04 0.19 -0.08 -0.06 0.00 0.22 0.12 -0.35 4 1 -0.01 0.06 0.17 0.01 -0.01 -0.20 0.00 -0.17 0.52 5 6 0.00 -0.02 -0.02 0.05 0.13 -0.05 0.00 0.00 0.00 6 6 -0.10 0.13 0.04 -0.13 -0.05 0.02 0.04 0.00 -0.04 7 1 -0.20 0.08 0.02 -0.09 -0.04 0.03 -0.07 0.06 -0.03 8 6 -0.06 -0.05 0.06 -0.04 -0.05 0.02 0.06 0.00 -0.03 9 1 -0.32 0.03 0.03 0.18 -0.12 0.05 0.15 -0.04 0.00 10 1 -0.14 -0.07 0.06 -0.03 -0.02 0.02 -0.02 0.07 -0.03 11 6 0.14 -0.04 -0.01 0.04 0.05 -0.01 -0.05 -0.01 0.04 12 1 -0.19 0.06 -0.03 0.25 0.02 -0.07 0.00 0.00 -0.04 13 1 -0.06 0.16 -0.02 0.06 -0.08 -0.02 -0.17 -0.07 0.03 14 1 0.50 0.27 -0.21 -0.09 -0.10 0.01 -0.04 -0.04 -0.03 15 6 0.05 0.03 -0.02 0.06 -0.01 -0.11 0.09 -0.02 0.01 16 1 -0.09 -0.03 0.06 -0.15 -0.08 0.09 -0.19 -0.24 -0.17 17 1 -0.14 -0.16 -0.11 -0.27 -0.42 -0.30 -0.18 0.02 -0.05 18 1 0.03 0.17 0.25 0.03 0.24 0.35 0.02 0.35 0.25 19 8 0.00 0.02 -0.01 0.01 -0.05 0.02 0.00 0.00 0.02 20 8 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 21 8 -0.02 0.02 -0.09 0.02 -0.04 0.04 -0.01 0.01 0.01 22 8 0.02 -0.08 0.05 -0.01 0.05 -0.03 0.00 0.00 0.00 23 1 0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1045.0365 1081.6572 1123.0452 Red. masses -- 3.8159 2.6690 1.9974 Frc consts -- 2.4553 1.8398 1.4843 IR Inten -- 0.9210 7.9269 9.0823 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.01 0.03 -0.07 -0.01 0.06 -0.04 0.10 -0.17 2 6 0.04 0.00 0.00 0.04 0.01 -0.01 0.01 -0.07 0.01 3 1 -0.07 -0.04 0.10 -0.05 -0.03 0.03 -0.05 -0.02 0.27 4 1 0.00 0.07 -0.20 0.01 0.05 -0.19 -0.03 0.12 0.02 5 6 0.01 0.02 0.02 0.01 0.01 0.04 -0.06 0.04 -0.05 6 6 -0.07 -0.03 -0.03 -0.07 0.13 0.07 -0.07 0.18 -0.03 7 1 -0.31 0.04 -0.04 -0.40 0.30 0.08 0.16 0.29 0.02 8 6 0.12 -0.07 -0.05 0.21 0.06 -0.05 0.04 -0.11 0.07 9 1 0.57 -0.23 0.06 0.18 0.06 -0.05 0.26 -0.16 0.05 10 1 0.13 0.04 -0.03 0.26 0.02 -0.05 0.29 -0.16 0.06 11 6 -0.09 0.01 0.05 -0.10 -0.12 0.10 -0.03 0.06 -0.03 12 1 0.13 -0.01 -0.05 -0.37 -0.02 0.03 0.24 -0.04 0.05 13 1 -0.17 -0.18 0.05 -0.40 0.00 0.09 0.22 -0.09 -0.03 14 1 -0.24 -0.17 0.02 0.16 0.10 -0.08 -0.27 -0.14 0.13 15 6 -0.02 0.01 -0.04 -0.03 0.01 -0.05 0.02 -0.05 0.07 16 1 0.04 0.09 0.12 0.04 0.10 0.14 -0.06 -0.19 -0.26 17 1 0.00 -0.14 -0.07 -0.01 -0.18 -0.09 0.00 0.29 0.15 18 1 -0.01 -0.07 0.00 0.00 -0.11 0.01 -0.03 0.15 -0.09 19 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 21 8 -0.03 0.29 -0.10 0.00 -0.14 -0.03 0.00 -0.06 -0.02 22 8 0.04 -0.20 0.14 -0.01 0.05 -0.04 0.00 0.01 -0.01 23 1 0.05 0.03 -0.05 -0.01 -0.02 0.01 0.00 -0.02 0.00 31 32 33 A A A Frequencies -- 1162.8370 1188.9878 1225.2285 Red. masses -- 2.2546 2.3572 2.7236 Frc consts -- 1.7962 1.9633 2.4090 IR Inten -- 30.0002 16.7701 3.1237 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.04 -0.01 -0.09 0.15 -0.24 0.11 0.16 -0.42 2 6 -0.04 0.03 -0.03 0.05 -0.09 -0.02 -0.02 -0.07 -0.09 3 1 0.10 0.07 -0.19 -0.07 -0.02 0.38 0.12 0.09 0.10 4 1 0.01 -0.09 0.14 -0.02 0.23 -0.07 -0.03 0.16 0.06 5 6 0.10 -0.05 0.08 -0.09 0.18 0.01 0.04 0.16 0.27 6 6 0.09 0.10 0.12 0.09 -0.06 0.12 0.05 0.01 -0.12 7 1 -0.12 0.22 0.13 0.12 -0.14 0.10 -0.45 -0.16 -0.20 8 6 -0.08 -0.12 -0.06 -0.02 0.02 -0.14 0.02 -0.01 0.10 9 1 0.00 -0.25 0.24 -0.10 -0.06 0.14 -0.03 0.09 -0.12 10 1 -0.17 0.24 -0.02 -0.14 0.32 -0.11 -0.06 -0.16 0.08 11 6 0.03 0.11 0.03 0.02 0.01 0.08 -0.02 0.01 -0.06 12 1 0.42 0.07 -0.17 0.06 0.09 -0.17 -0.02 -0.06 0.12 13 1 -0.06 -0.20 0.01 -0.32 -0.10 0.06 0.22 0.06 -0.05 14 1 -0.16 -0.16 -0.07 0.09 -0.03 -0.17 -0.09 0.01 0.13 15 6 -0.07 0.02 -0.04 0.03 -0.07 0.02 -0.02 -0.04 -0.08 16 1 0.11 0.18 0.16 -0.11 -0.23 -0.23 -0.06 -0.06 -0.03 17 1 0.11 -0.18 -0.05 -0.10 0.12 0.03 -0.08 -0.26 -0.15 18 1 -0.01 -0.27 -0.07 -0.02 0.11 -0.08 0.00 -0.17 -0.07 19 8 -0.01 0.00 0.00 0.06 0.00 -0.01 0.03 -0.01 -0.02 20 8 -0.01 0.00 0.00 -0.05 -0.01 0.00 -0.03 0.00 0.00 21 8 -0.03 -0.06 -0.07 -0.02 -0.01 -0.04 -0.01 -0.01 0.05 22 8 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 23 1 0.00 0.01 0.03 0.00 0.04 -0.02 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1276.4131 1302.4043 1311.9401 Red. masses -- 5.8635 2.7300 1.4546 Frc consts -- 5.6284 2.7284 1.4751 IR Inten -- 5.3632 12.9135 3.3735 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.08 0.10 0.20 -0.06 -0.09 0.04 0.01 -0.02 2 6 -0.04 0.01 0.03 -0.09 -0.05 0.01 -0.01 0.01 0.00 3 1 0.03 0.03 -0.02 0.20 0.16 0.12 0.04 0.01 -0.09 4 1 0.00 -0.08 0.17 -0.05 0.03 0.36 -0.02 0.01 -0.09 5 6 0.12 -0.01 -0.15 0.26 0.15 -0.09 0.00 -0.05 0.04 6 6 -0.04 -0.02 0.03 -0.13 -0.01 0.02 -0.06 0.06 -0.07 7 1 -0.43 0.37 0.09 0.13 -0.37 -0.04 0.22 -0.41 -0.16 8 6 0.00 0.01 0.06 -0.03 0.04 -0.03 -0.02 -0.02 -0.04 9 1 0.19 0.01 -0.06 0.25 -0.05 0.00 -0.33 0.00 0.08 10 1 -0.21 -0.10 0.05 0.19 -0.02 -0.04 0.67 -0.05 -0.05 11 6 0.00 -0.02 -0.05 0.02 -0.04 0.02 0.01 0.03 0.08 12 1 -0.08 -0.06 0.10 -0.09 0.02 -0.05 0.13 0.08 -0.16 13 1 0.13 0.08 -0.04 -0.08 0.06 0.02 -0.16 -0.12 0.06 14 1 -0.01 0.04 0.10 0.13 0.05 -0.06 0.04 -0.06 -0.16 15 6 -0.05 -0.01 0.04 -0.10 -0.05 0.04 0.00 0.02 -0.01 16 1 0.16 0.10 -0.03 0.24 0.09 -0.19 -0.03 0.01 0.05 17 1 0.15 0.15 0.13 0.23 0.08 0.13 0.00 -0.05 -0.03 18 1 -0.05 0.02 -0.10 -0.09 -0.13 -0.29 0.02 -0.05 0.04 19 8 0.37 0.06 -0.02 -0.06 -0.05 0.02 0.07 0.02 -0.01 20 8 -0.37 -0.06 0.03 0.04 0.02 -0.01 -0.06 -0.01 0.01 21 8 0.00 0.00 -0.02 0.01 0.00 0.02 0.01 0.01 0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 -0.03 0.02 37 38 39 A A A Frequencies -- 1335.3220 1375.9063 1403.3133 Red. masses -- 1.3122 1.2701 1.4560 Frc consts -- 1.3785 1.4167 1.6893 IR Inten -- 1.9223 0.5794 2.5366 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.05 -0.08 0.11 0.08 -0.16 -0.10 -0.11 0.16 2 6 0.00 0.00 -0.01 -0.02 -0.02 0.02 0.02 0.01 -0.04 3 1 0.03 0.00 -0.10 0.13 0.04 -0.13 -0.10 0.00 0.18 4 1 -0.01 0.01 -0.09 -0.05 0.06 -0.14 0.04 -0.01 0.16 5 6 -0.03 -0.04 0.09 0.03 0.03 0.05 -0.03 0.00 -0.02 6 6 -0.02 0.06 0.02 -0.03 -0.11 -0.03 0.11 -0.02 0.00 7 1 0.55 -0.16 0.03 0.32 0.75 0.23 -0.44 0.12 -0.03 8 6 -0.07 0.03 -0.02 -0.04 0.03 0.01 -0.14 0.04 0.01 9 1 0.70 -0.15 -0.04 -0.09 0.04 0.01 0.35 -0.07 -0.02 10 1 -0.13 0.07 -0.02 0.30 -0.12 -0.01 0.56 -0.13 -0.01 11 6 0.00 -0.06 -0.02 0.02 0.00 0.02 -0.01 -0.04 0.03 12 1 -0.11 -0.03 0.00 -0.02 0.03 -0.04 0.12 0.02 -0.18 13 1 0.07 0.14 -0.02 -0.06 0.01 0.01 0.09 0.16 0.03 14 1 0.13 0.10 -0.01 0.02 -0.01 -0.02 0.19 0.13 -0.07 15 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.01 16 1 -0.02 0.02 0.08 -0.03 -0.02 -0.02 0.04 0.03 0.06 17 1 -0.02 -0.04 -0.04 0.02 -0.05 -0.02 -0.02 0.08 0.01 18 1 0.00 0.02 0.08 0.01 -0.06 0.02 -0.02 0.10 0.02 19 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 8 0.00 -0.01 -0.01 0.01 0.00 -0.03 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 23 1 0.00 -0.01 0.02 -0.01 0.14 -0.10 0.00 -0.07 0.05 40 41 42 A A A Frequencies -- 1412.3332 1423.8266 1428.0139 Red. masses -- 1.3471 1.2815 1.2448 Frc consts -- 1.5832 1.5306 1.4956 IR Inten -- 17.7708 2.7979 21.5643 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.21 0.23 0.00 -0.03 0.03 0.09 0.22 -0.27 2 6 0.01 0.02 -0.10 0.00 0.00 -0.01 -0.01 -0.03 0.09 3 1 -0.12 0.06 0.32 -0.03 0.01 0.05 0.19 -0.03 -0.33 4 1 0.07 -0.04 0.33 0.01 -0.03 0.06 -0.09 0.11 -0.36 5 6 0.01 0.01 0.06 0.01 0.00 0.01 0.00 0.01 -0.02 6 6 -0.04 -0.01 -0.02 -0.03 -0.01 0.00 0.03 0.01 0.01 7 1 0.23 0.09 0.04 0.12 0.03 0.03 -0.18 -0.08 -0.04 8 6 0.03 0.00 0.00 0.06 -0.01 -0.01 0.00 -0.01 0.00 9 1 -0.15 0.03 0.02 -0.15 0.04 0.00 -0.03 0.01 -0.03 10 1 -0.05 0.00 0.00 -0.15 0.05 0.00 -0.01 0.03 0.01 11 6 0.01 0.01 0.00 -0.13 -0.03 0.04 -0.02 0.00 0.00 12 1 -0.07 0.01 0.05 0.51 -0.08 -0.22 0.09 -0.01 -0.03 13 1 -0.07 -0.07 -0.01 0.51 0.12 0.05 0.07 0.01 0.01 14 1 -0.07 -0.07 0.01 0.33 0.33 -0.24 0.04 0.05 -0.03 15 6 -0.02 -0.08 -0.08 0.00 0.01 0.00 -0.02 -0.08 -0.05 16 1 0.18 0.18 0.34 -0.02 -0.02 -0.02 0.26 0.19 0.27 17 1 0.15 0.35 0.09 0.02 -0.02 0.00 0.11 0.34 0.09 18 1 -0.07 0.27 0.30 0.01 -0.04 0.01 -0.09 0.35 0.20 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 0.01 0.00 0.00 21 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.08 -0.06 -0.01 0.13 -0.09 0.00 -0.07 0.05 43 44 45 A A A Frequencies -- 1440.2297 1482.2539 1488.9955 Red. masses -- 1.1220 1.0611 1.0556 Frc consts -- 1.3713 1.3736 1.3789 IR Inten -- 69.2403 2.3063 0.3795 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.03 -0.02 0.13 -0.17 0.14 -0.35 0.14 -0.02 2 6 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.03 -0.01 0.00 3 1 -0.02 -0.03 -0.05 0.24 0.19 0.11 -0.08 -0.13 -0.19 4 1 0.00 -0.02 -0.02 -0.06 0.16 -0.11 0.02 0.14 0.21 5 6 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.02 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 7 1 -0.12 -0.12 -0.05 -0.02 0.01 0.01 0.01 0.02 0.01 8 6 -0.02 0.00 0.00 -0.01 -0.04 0.03 -0.01 -0.04 0.03 9 1 0.07 -0.02 0.01 0.04 0.14 -0.44 0.02 0.13 -0.39 10 1 0.02 -0.01 0.00 0.10 0.46 0.06 0.12 0.40 0.05 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.05 0.01 0.01 -0.01 -0.03 0.09 -0.04 -0.01 0.08 13 1 -0.05 0.02 0.00 0.01 -0.10 0.00 0.04 -0.13 0.00 14 1 -0.03 -0.03 0.04 0.04 0.02 -0.04 0.03 -0.02 -0.09 15 6 0.00 0.00 0.00 0.03 0.00 -0.01 -0.03 0.01 0.00 16 1 0.03 0.02 0.00 -0.23 -0.06 0.29 0.12 0.00 -0.30 17 1 -0.01 0.00 0.00 -0.25 0.25 -0.01 0.36 -0.20 0.04 18 1 -0.01 0.03 -0.01 0.05 -0.19 -0.13 -0.02 0.05 0.25 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 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.04 0.80 -0.55 0.00 0.03 -0.02 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1498.8320 1505.1618 1511.6203 Red. masses -- 1.0469 1.0462 1.0669 Frc consts -- 1.3857 1.3965 1.4364 IR Inten -- 3.2072 4.7353 11.2199 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.09 0.18 0.05 0.05 -0.07 -0.23 0.25 -0.19 2 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.02 0.00 0.02 3 1 0.34 0.17 -0.09 -0.14 -0.08 0.02 -0.28 -0.26 -0.21 4 1 -0.10 0.48 0.04 0.04 -0.17 0.01 0.07 -0.15 0.22 5 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.05 0.03 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.04 -0.04 -0.02 0.05 0.01 0.00 -0.01 0.00 0.00 8 6 0.01 0.01 -0.01 0.00 -0.03 0.00 0.01 0.00 0.01 9 1 -0.01 -0.07 0.18 -0.08 0.05 -0.15 0.00 0.00 -0.01 10 1 -0.07 -0.18 -0.02 0.07 0.19 0.01 0.00 0.01 0.01 11 6 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.01 -0.01 0.02 12 1 0.10 -0.01 -0.08 0.36 -0.08 -0.08 -0.12 0.12 -0.24 13 1 -0.11 0.19 -0.01 -0.41 0.39 -0.02 0.10 0.18 0.02 14 1 -0.03 0.06 0.20 -0.02 0.25 0.58 -0.10 -0.16 -0.05 15 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 -0.03 16 1 -0.23 -0.12 -0.02 0.04 0.02 0.00 -0.32 -0.11 0.28 17 1 0.26 0.10 0.07 -0.02 -0.02 -0.01 -0.08 0.32 0.05 18 1 0.07 -0.25 0.31 -0.01 0.04 -0.03 0.07 -0.32 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -0.01 0.01 0.00 -0.01 0.01 49 50 51 A A A Frequencies -- 1514.1726 1517.5909 3054.7234 Red. masses -- 1.0551 1.0526 1.0371 Frc consts -- 1.4252 1.4284 5.7019 IR Inten -- 5.6279 8.0074 26.2600 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.12 -0.06 0.41 -0.05 -0.09 0.00 0.00 0.00 2 6 0.01 0.00 0.01 -0.02 0.02 0.01 0.00 0.00 0.00 3 1 -0.10 -0.11 -0.13 -0.12 0.01 0.22 0.00 0.00 0.00 4 1 0.02 0.01 0.14 0.03 -0.37 -0.23 0.00 0.00 0.00 5 6 0.02 0.01 0.00 -0.02 0.03 -0.02 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 -0.07 -0.03 -0.01 0.00 0.00 -0.01 8 6 -0.02 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.04 -0.05 0.12 0.06 0.00 -0.03 0.00 -0.02 -0.01 10 1 0.06 -0.13 -0.03 0.03 0.02 0.00 0.00 0.00 -0.03 11 6 -0.01 0.02 -0.03 0.00 0.00 0.00 0.04 0.01 -0.03 12 1 0.20 -0.24 0.54 0.00 -0.04 0.10 -0.10 -0.43 -0.17 13 1 -0.17 -0.45 -0.03 0.00 -0.10 0.00 -0.01 -0.01 0.70 14 1 0.24 0.31 0.04 0.04 0.03 -0.03 -0.37 0.34 -0.18 15 6 0.01 0.00 -0.01 -0.02 0.01 -0.03 0.00 0.00 0.00 16 1 -0.11 -0.03 0.14 -0.22 -0.14 -0.11 0.00 0.00 0.00 17 1 -0.09 0.13 0.01 0.41 0.08 0.10 0.00 0.00 0.00 18 1 0.02 -0.11 -0.04 0.06 -0.25 0.43 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 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3060.3869 3064.6629 3068.6015 Red. masses -- 1.0687 1.0394 1.0707 Frc consts -- 5.8973 5.7516 5.9400 IR Inten -- 3.4452 12.6679 12.9205 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.04 0.03 0.05 0.14 0.11 -0.04 -0.13 -0.10 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 3 1 0.04 -0.06 0.02 0.11 -0.17 0.05 -0.10 0.15 -0.05 4 1 -0.05 -0.01 0.00 -0.17 -0.03 0.02 0.15 0.03 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.05 0.00 0.00 -0.01 0.01 0.02 -0.06 7 1 -0.07 -0.16 0.62 -0.02 -0.04 0.17 -0.07 -0.17 0.68 8 6 -0.01 -0.03 0.04 0.00 -0.01 0.02 0.01 0.04 -0.02 9 1 0.07 0.30 0.13 0.01 0.05 0.02 -0.10 -0.39 -0.17 10 1 0.00 0.03 -0.58 0.00 0.01 -0.21 0.01 -0.03 0.44 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 13 1 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.03 14 1 0.03 -0.03 0.02 0.01 -0.01 0.01 -0.05 0.05 -0.02 15 6 0.00 0.01 0.01 -0.01 -0.03 -0.04 0.00 -0.01 0.00 16 1 0.09 -0.15 0.05 -0.23 0.38 -0.12 -0.04 0.06 -0.02 17 1 0.06 0.06 -0.22 -0.14 -0.16 0.59 -0.01 -0.01 0.05 18 1 -0.16 -0.03 0.01 0.45 0.08 -0.03 0.05 0.01 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 55 56 57 A A A Frequencies -- 3070.6180 3107.3026 3127.3588 Red. masses -- 1.0387 1.1002 1.1020 Frc consts -- 5.7703 6.2587 6.3502 IR Inten -- 14.7413 8.9322 34.1617 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.40 -0.32 0.01 0.02 0.02 0.01 0.02 0.01 2 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.28 0.43 -0.13 0.00 0.01 0.00 -0.01 0.02 -0.01 4 1 0.48 0.10 -0.05 -0.04 -0.01 0.00 -0.03 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 0.02 -0.08 -0.01 -0.03 0.12 0.00 -0.02 0.05 8 6 0.00 -0.02 0.01 -0.01 -0.05 -0.06 0.00 -0.01 -0.03 9 1 0.05 0.20 0.09 0.16 0.67 0.26 0.05 0.19 0.07 10 1 0.00 0.02 -0.26 0.00 -0.05 0.50 0.00 -0.02 0.27 11 6 0.00 0.00 0.00 0.01 0.01 0.03 -0.04 0.03 -0.07 12 1 0.00 0.00 0.00 -0.06 -0.26 -0.09 0.02 0.11 0.02 13 1 0.00 0.00 0.01 0.00 0.01 -0.26 -0.02 0.00 0.62 14 1 0.03 -0.03 0.01 -0.12 0.11 -0.04 0.48 -0.44 0.21 15 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.05 0.09 -0.03 0.02 -0.04 0.01 0.01 -0.02 0.01 17 1 -0.05 -0.05 0.18 -0.02 -0.02 0.07 -0.01 0.00 0.02 18 1 0.13 0.03 -0.01 0.05 0.01 0.00 0.02 0.01 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 -- 3143.7277 3145.2266 3149.2032 Red. masses -- 1.1023 1.1016 1.1020 Frc consts -- 6.4188 6.4208 6.4393 IR Inten -- 14.3812 16.6483 5.0837 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.05 0.04 0.02 0.06 0.05 0.11 0.29 0.24 2 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.06 -0.07 -0.01 3 1 -0.05 0.09 -0.03 -0.05 0.07 -0.02 -0.39 0.60 -0.19 4 1 -0.06 -0.01 0.01 -0.03 -0.01 0.00 -0.39 -0.10 0.05 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 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 8 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 9 1 0.03 0.12 0.05 -0.04 -0.16 -0.06 -0.01 -0.04 -0.01 10 1 0.00 -0.01 0.07 0.00 0.01 -0.08 0.00 0.00 -0.06 11 6 0.01 -0.07 -0.02 -0.01 0.05 0.02 0.00 0.00 0.00 12 1 0.16 0.63 0.24 -0.10 -0.41 -0.15 -0.01 -0.05 -0.02 13 1 0.00 -0.02 0.18 0.00 0.01 -0.12 0.00 0.00 -0.03 14 1 -0.27 0.23 -0.13 0.17 -0.15 0.08 0.01 -0.01 0.01 15 6 0.01 0.03 -0.04 0.02 0.05 -0.05 -0.03 0.00 0.01 16 1 0.18 -0.29 0.08 0.22 -0.35 0.10 0.04 -0.08 0.03 17 1 -0.09 -0.09 0.36 -0.13 -0.14 0.54 0.03 0.03 -0.13 18 1 -0.17 -0.03 0.00 -0.39 -0.07 0.01 0.29 0.06 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3156.1301 3158.3411 3781.1576 Red. masses -- 1.1021 1.1033 1.0679 Frc consts -- 6.4682 6.4841 8.9953 IR Inten -- 9.9314 7.9192 54.1294 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.27 -0.22 0.15 0.45 0.36 0.00 0.00 0.00 2 6 0.01 0.04 0.01 -0.07 -0.04 -0.02 0.00 0.00 0.00 3 1 0.13 -0.19 0.06 0.02 -0.06 0.01 0.00 0.00 0.00 4 1 -0.15 -0.02 0.02 0.69 0.14 -0.09 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.07 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.08 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 16 1 0.30 -0.51 0.15 0.11 -0.19 0.06 0.00 0.00 0.00 17 1 -0.01 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.00 18 1 0.62 0.13 -0.04 0.26 0.05 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.99 0.07 0.09 ------------------- - 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 -- 987.271311812.762042318.55088 X 0.99991 -0.00412 -0.01272 Y 0.00413 0.99999 0.00074 Z 0.01272 -0.00079 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08773 0.04778 0.03736 Rotational constants (GHZ): 1.82801 0.99558 0.77839 Zero-point vibrational energy 509141.2 (Joules/Mol) 121.68767 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.43 125.39 175.59 186.82 240.55 (Kelvin) 282.60 321.54 356.95 384.65 426.52 429.84 476.52 536.36 553.01 564.85 614.29 728.59 771.85 933.91 1105.81 1119.13 1216.40 1369.90 1374.47 1390.26 1429.26 1473.67 1503.57 1556.26 1615.81 1673.06 1710.69 1762.83 1836.47 1873.87 1887.59 1921.23 1979.62 2019.05 2032.03 2048.57 2054.59 2072.17 2132.63 2142.33 2156.48 2165.59 2174.88 2178.55 2183.47 4395.06 4403.21 4409.36 4415.03 4417.93 4470.71 4499.57 4523.12 4525.27 4531.00 4540.96 4544.14 5440.24 Zero-point correction= 0.193922 (Hartree/Particle) Thermal correction to Energy= 0.206096 Thermal correction to Enthalpy= 0.207040 Thermal correction to Gibbs Free Energy= 0.155891 Sum of electronic and zero-point Energies= -536.989509 Sum of electronic and thermal Energies= -536.977335 Sum of electronic and thermal Enthalpies= -536.976391 Sum of electronic and thermal Free Energies= -537.027539 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.327 44.225 107.652 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.807 Vibrational 127.550 38.264 35.559 Vibration 1 0.597 1.974 4.478 Vibration 2 0.601 1.958 3.723 Vibration 3 0.610 1.931 3.068 Vibration 4 0.612 1.923 2.948 Vibration 5 0.624 1.883 2.467 Vibration 6 0.636 1.845 2.166 Vibration 7 0.649 1.805 1.931 Vibration 8 0.662 1.766 1.744 Vibration 9 0.672 1.733 1.613 Vibration 10 0.690 1.680 1.437 Vibration 11 0.692 1.676 1.424 Vibration 12 0.714 1.613 1.254 Vibration 13 0.744 1.528 1.068 Vibration 14 0.753 1.504 1.022 Vibration 15 0.760 1.486 0.990 Vibration 16 0.789 1.412 0.869 Vibration 17 0.862 1.236 0.642 Vibration 18 0.891 1.169 0.573 Q Log10(Q) Ln(Q) Total Bot 0.197348D-71 -71.704768 -165.106330 Total V=0 0.311031D+18 17.492804 40.278670 Vib (Bot) 0.189133D-85 -85.723232 -197.385036 Vib (Bot) 1 0.347795D+01 0.541323 1.246442 Vib (Bot) 2 0.236040D+01 0.372986 0.858832 Vib (Bot) 3 0.167365D+01 0.223665 0.515007 Vib (Bot) 4 0.157013D+01 0.195937 0.451161 Vib (Bot) 5 0.120648D+01 0.081521 0.187708 Vib (Bot) 6 0.101654D+01 0.007126 0.016409 Vib (Bot) 7 0.883791D+00 -0.053650 -0.123535 Vib (Bot) 8 0.787406D+00 -0.103801 -0.239011 Vib (Bot) 9 0.723866D+00 -0.140342 -0.323148 Vib (Bot) 10 0.642800D+00 -0.191924 -0.441922 Vib (Bot) 11 0.637010D+00 -0.195854 -0.450970 Vib (Bot) 12 0.563738D+00 -0.248923 -0.573166 Vib (Bot) 13 0.487433D+00 -0.312085 -0.718602 Vib (Bot) 14 0.468965D+00 -0.328859 -0.757227 Vib (Bot) 15 0.456448D+00 -0.340609 -0.784281 Vib (Bot) 16 0.409065D+00 -0.388208 -0.893881 Vib (Bot) 17 0.322705D+00 -0.491194 -1.131015 Vib (Bot) 18 0.296321D+00 -0.528238 -1.216312 Vib (V=0) 0.298085D+04 3.474340 7.999964 Vib (V=0) 1 0.401370D+01 0.603545 1.389714 Vib (V=0) 2 0.291278D+01 0.464308 1.069108 Vib (V=0) 3 0.224674D+01 0.351553 0.809481 Vib (V=0) 4 0.214782D+01 0.331998 0.764455 Vib (V=0) 5 0.180599D+01 0.256714 0.591106 Vib (V=0) 6 0.163286D+01 0.212948 0.490330 Vib (V=0) 7 0.151542D+01 0.180534 0.415695 Vib (V=0) 8 0.143274D+01 0.156168 0.359590 Vib (V=0) 9 0.137976D+01 0.139804 0.321912 Vib (V=0) 10 0.131437D+01 0.118716 0.273354 Vib (V=0) 11 0.130980D+01 0.117206 0.269877 Vib (V=0) 12 0.125353D+01 0.098133 0.225960 Vib (V=0) 13 0.119828D+01 0.078557 0.180885 Vib (V=0) 14 0.118551D+01 0.073906 0.170176 Vib (V=0) 15 0.117701D+01 0.070781 0.162979 Vib (V=0) 16 0.114601D+01 0.059190 0.136290 Vib (V=0) 17 0.109510D+01 0.039452 0.090842 Vib (V=0) 18 0.108121D+01 0.033910 0.078082 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.729195D+06 5.862843 13.499696 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001001 0.000004204 0.000001274 2 6 -0.000005752 0.000004466 -0.000006345 3 1 0.000001782 -0.000003665 0.000000633 4 1 -0.000006936 -0.000000483 0.000002966 5 6 0.000010417 -0.000000218 0.000003859 6 6 0.000007344 -0.000015529 -0.000012815 7 1 0.000000435 0.000001377 -0.000005269 8 6 0.000000362 0.000006452 0.000000730 9 1 -0.000003858 -0.000006044 -0.000002950 10 1 0.000002362 -0.000001648 0.000005212 11 6 -0.000003244 0.000001005 -0.000000601 12 1 0.000000861 0.000002911 0.000000394 13 1 -0.000000245 -0.000000611 -0.000006007 14 1 0.000001530 -0.000005018 0.000001674 15 6 -0.000002166 0.000006613 0.000005099 16 1 0.000004416 -0.000005253 0.000003440 17 1 0.000000502 0.000001731 -0.000002717 18 1 -0.000006228 -0.000001586 0.000001053 19 8 -0.000005468 0.000002548 -0.000002186 20 8 0.000004399 -0.000001443 0.000002130 21 8 -0.000002979 0.000010979 0.000015474 22 8 0.000019363 0.000001053 -0.000007331 23 1 -0.000017898 -0.000001844 0.000002283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019363 RMS 0.000005907 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018452 RMS 0.000003707 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 --- 0.00154 0.00197 0.00257 0.00332 0.00567 Eigenvalues --- 0.00753 0.00929 0.02012 0.03614 0.03754 Eigenvalues --- 0.03883 0.04209 0.04480 0.04495 0.04544 Eigenvalues --- 0.04608 0.04622 0.04663 0.06039 0.06864 Eigenvalues --- 0.07080 0.07332 0.07387 0.10651 0.12281 Eigenvalues --- 0.12324 0.12616 0.13726 0.14002 0.14130 Eigenvalues --- 0.14663 0.14723 0.15909 0.17194 0.18095 Eigenvalues --- 0.19323 0.20123 0.21176 0.21545 0.22905 Eigenvalues --- 0.27541 0.28687 0.29211 0.29800 0.32009 Eigenvalues --- 0.32577 0.33631 0.33678 0.33902 0.34171 Eigenvalues --- 0.34236 0.34406 0.34500 0.34583 0.34795 Eigenvalues --- 0.34935 0.35082 0.35090 0.35587 0.36997 Eigenvalues --- 0.45792 0.51287 0.53223 Angle between quadratic step and forces= 72.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016320 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 R2 2.05765 0.00000 0.00000 0.00002 0.00002 2.05767 R3 2.05593 0.00001 0.00000 0.00002 0.00002 2.05594 R4 2.86504 0.00000 0.00000 -0.00001 -0.00001 2.86503 R5 2.91143 0.00000 0.00000 -0.00001 -0.00001 2.91143 R6 2.86808 0.00000 0.00000 -0.00001 -0.00001 2.86807 R7 2.80918 0.00000 0.00000 0.00003 0.00003 2.80922 R8 2.06490 0.00001 0.00000 0.00001 0.00001 2.06491 R9 2.88017 0.00000 0.00000 -0.00002 -0.00002 2.88015 R10 2.68894 0.00001 0.00000 0.00006 0.00006 2.68900 R11 2.06060 0.00001 0.00000 0.00002 0.00002 2.06062 R12 2.06286 0.00001 0.00000 0.00002 0.00002 2.06288 R13 2.87680 0.00000 0.00000 0.00000 0.00000 2.87681 R14 2.05718 0.00000 0.00000 0.00001 0.00001 2.05719 R15 2.06143 0.00001 0.00000 0.00002 0.00002 2.06144 R16 2.05847 0.00000 0.00000 0.00001 0.00001 2.05848 R17 2.05616 0.00001 0.00000 0.00002 0.00002 2.05618 R18 2.05971 0.00000 0.00000 0.00001 0.00001 2.05972 R19 2.05617 0.00001 0.00000 0.00002 0.00002 2.05619 R20 2.45065 0.00000 0.00000 -0.00001 -0.00001 2.45064 R21 2.68351 0.00000 0.00000 0.00001 0.00001 2.68352 R22 1.82439 0.00002 0.00000 0.00004 0.00004 1.82443 A1 1.89896 0.00000 0.00000 0.00000 0.00000 1.89897 A2 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A3 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A4 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A5 1.91612 0.00000 0.00000 -0.00002 -0.00002 1.91610 A6 1.91629 0.00000 0.00000 0.00002 0.00002 1.91631 A7 1.97626 0.00001 0.00000 0.00004 0.00004 1.97630 A8 1.96939 0.00000 0.00000 -0.00002 -0.00002 1.96937 A9 1.88350 0.00000 0.00000 -0.00002 -0.00002 1.88348 A10 1.95984 0.00000 0.00000 0.00002 0.00002 1.95986 A11 1.78345 0.00000 0.00000 0.00000 0.00000 1.78345 A12 1.87737 0.00000 0.00000 -0.00003 -0.00003 1.87734 A13 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A14 1.97930 0.00000 0.00000 0.00003 0.00003 1.97933 A15 1.93675 -0.00001 0.00000 -0.00006 -0.00006 1.93670 A16 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A17 1.87929 0.00000 0.00000 -0.00001 -0.00001 1.87928 A18 1.85342 0.00000 0.00000 0.00004 0.00004 1.85345 A19 1.90701 0.00000 0.00000 -0.00003 -0.00003 1.90698 A20 1.89237 0.00000 0.00000 0.00004 0.00004 1.89241 A21 1.95781 0.00000 0.00000 -0.00001 -0.00001 1.95780 A22 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A23 1.91945 0.00000 0.00000 -0.00001 -0.00001 1.91945 A24 1.91949 0.00000 0.00000 0.00001 0.00001 1.91950 A25 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A26 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A27 1.93330 0.00000 0.00000 -0.00002 -0.00002 1.93328 A28 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A29 1.88952 0.00000 0.00000 0.00001 0.00001 1.88953 A30 1.88415 0.00000 0.00000 0.00000 0.00000 1.88415 A31 1.92630 0.00000 0.00000 -0.00001 -0.00001 1.92629 A32 1.93921 0.00000 0.00000 -0.00001 -0.00001 1.93920 A33 1.91185 0.00000 0.00000 0.00001 0.00001 1.91186 A34 1.89848 0.00000 0.00000 0.00000 0.00000 1.89848 A35 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A36 1.89967 0.00000 0.00000 0.00000 0.00000 1.89967 A37 1.98640 -0.00001 0.00000 -0.00002 -0.00002 1.98638 A38 1.92267 -0.00001 0.00000 -0.00003 -0.00003 1.92264 A39 1.78474 -0.00001 0.00000 -0.00003 -0.00003 1.78472 D1 0.86924 0.00000 0.00000 0.00001 0.00001 0.86925 D2 3.11986 0.00000 0.00000 0.00006 0.00006 3.11991 D3 -1.09152 0.00000 0.00000 0.00000 0.00000 -1.09152 D4 -1.22785 0.00000 0.00000 0.00002 0.00002 -1.22783 D5 1.02277 0.00000 0.00000 0.00006 0.00006 1.02283 D6 3.09458 0.00000 0.00000 0.00001 0.00001 3.09458 D7 2.97814 0.00000 0.00000 0.00002 0.00002 2.97816 D8 -1.05443 0.00000 0.00000 0.00007 0.00007 -1.05436 D9 1.01738 0.00000 0.00000 0.00001 0.00001 1.01739 D10 -3.10397 0.00000 0.00000 0.00025 0.00025 -3.10371 D11 1.04237 0.00000 0.00000 0.00023 0.00023 1.04260 D12 -1.04202 0.00000 0.00000 0.00021 0.00021 -1.04181 D13 0.92372 0.00000 0.00000 0.00023 0.00023 0.92394 D14 -1.21314 0.00000 0.00000 0.00021 0.00021 -1.21293 D15 2.98567 0.00000 0.00000 0.00018 0.00018 2.98585 D16 -1.08295 0.00000 0.00000 0.00025 0.00025 -1.08269 D17 3.06338 0.00000 0.00000 0.00023 0.00023 3.06362 D18 0.97900 0.00000 0.00000 0.00021 0.00021 0.97921 D19 -0.99483 0.00000 0.00000 -0.00006 -0.00006 -0.99488 D20 -3.10237 0.00000 0.00000 -0.00005 -0.00005 -3.10242 D21 1.08136 0.00000 0.00000 -0.00005 -0.00005 1.08130 D22 1.26423 0.00000 0.00000 0.00000 0.00000 1.26424 D23 -0.84331 0.00000 0.00000 0.00001 0.00001 -0.84329 D24 -2.94277 0.00000 0.00000 0.00001 0.00001 -2.94276 D25 -3.07020 0.00000 0.00000 0.00000 0.00000 -3.07021 D26 1.10544 0.00000 0.00000 0.00000 0.00000 1.10545 D27 -0.99402 0.00000 0.00000 0.00000 0.00000 -0.99402 D28 -1.05888 0.00000 0.00000 0.00017 0.00017 -1.05871 D29 3.13694 0.00000 0.00000 0.00013 0.00013 3.13707 D30 1.07076 0.00000 0.00000 0.00012 0.00012 1.07088 D31 0.80273 0.00000 0.00000 -0.00002 -0.00002 0.80271 D32 -1.22412 0.00000 0.00000 -0.00003 -0.00003 -1.22414 D33 2.93595 0.00000 0.00000 -0.00005 -0.00005 2.93589 D34 -1.32121 0.00000 0.00000 -0.00004 -0.00004 -1.32125 D35 2.93513 0.00000 0.00000 -0.00005 -0.00005 2.93509 D36 0.81201 0.00000 0.00000 -0.00008 -0.00008 0.81194 D37 2.93417 0.00000 0.00000 -0.00005 -0.00005 2.93412 D38 0.90733 0.00000 0.00000 -0.00006 -0.00006 0.90727 D39 -1.21579 0.00000 0.00000 -0.00009 -0.00009 -1.21588 D40 -1.63801 0.00000 0.00000 -0.00003 -0.00003 -1.63804 D41 0.43325 0.00000 0.00000 -0.00007 -0.00007 0.43319 D42 2.48690 0.00000 0.00000 -0.00005 -0.00005 2.48685 D43 0.99436 0.00000 0.00000 0.00007 0.00007 0.99444 D44 -1.09986 0.00000 0.00000 0.00007 0.00007 -1.09979 D45 3.09084 0.00000 0.00000 0.00008 0.00008 3.09091 D46 3.12049 0.00000 0.00000 0.00003 0.00003 3.12051 D47 1.02626 0.00000 0.00000 0.00002 0.00002 1.02629 D48 -1.06622 0.00000 0.00000 0.00003 0.00003 -1.06619 D49 -1.11316 0.00000 0.00000 0.00003 0.00003 -1.11314 D50 3.07580 0.00000 0.00000 0.00002 0.00002 3.07582 D51 0.98331 0.00000 0.00000 0.00003 0.00003 0.98334 D52 1.42767 0.00000 0.00000 -0.00008 -0.00008 1.42759 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-4.697581D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5161 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5407 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5177 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4866 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5241 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4229 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0916 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5223 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0909 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0881 -DE/DX = 0.0 ! ! R18 R(15,17) 1.09 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0881 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2968 -DE/DX = 0.0 ! ! R21 R(21,22) 1.42 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9654 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8026 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.3404 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7241 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3483 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.7854 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7954 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.2312 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.8378 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.9164 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.2905 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.184 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.5656 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.5575 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.4055 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.9679 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.8869 -DE/DX = 0.0 ! ! A17 A(7,6,21) 107.6756 -DE/DX = 0.0 ! ! A18 A(8,6,21) 106.1929 -DE/DX = 0.0 ! ! A19 A(6,8,9) 109.2635 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.4249 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.1742 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.8675 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.9766 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9786 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.7229 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.9628 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.77 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0578 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.2614 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9538 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.3688 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.1086 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.541 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.775 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.1383 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8429 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.8125 -DE/DX = 0.0 ! ! A38 A(6,21,22) 110.1609 -DE/DX = 0.0 ! ! A39 A(21,22,23) 102.2583 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 49.8038 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.7545 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.5395 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -70.3505 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.6003 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 177.3062 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 170.635 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.4143 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 58.2916 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -177.8443 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 59.7231 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) -59.7032 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 52.9251 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -69.5075 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 171.0662 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -62.0484 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 175.519 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 56.0927 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -56.9995 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -177.7527 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 61.9571 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 72.4353 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -48.3179 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -168.6081 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -175.9095 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 63.3373 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -56.9529 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -60.6692 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 179.7333 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 61.3498 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 45.9929 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -70.1366 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 168.2175 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -75.6997 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 168.1708 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 46.5249 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 168.1156 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 51.9861 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -69.6598 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -93.8509 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 24.8237 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 142.4891 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 56.9728 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -63.0175 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 177.0919 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 178.7908 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 58.8006 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -61.0901 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -63.7796 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 176.2301 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 56.3395 -DE/DX = 0.0 ! ! 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4,-0.00000228\\\@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 5 days 5 hours 15 minutes 22.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 12:50:23 2017.