Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9105089/Gau-26921.inp" -scrdir="/scratch/9105089/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 26957. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 8-Mar-2018 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=c5t-oh-avtz-15-p092.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 0.04105 -1.79241 -1.34172 6 0.97045 -1.68762 -0.775 1 1.07286 -2.55138 -0.10825 1 1.80512 -1.69992 -1.48377 6 0.99172 -0.39061 0.04233 6 -0.21374 -0.30238 1.04316 1 0.00022 0.5049 1.75489 1 -0.22458 -1.23548 1.62159 6 -1.57234 -0.06814 0.47115 6 -2.42684 -1.07949 -0.21669 1 -2.25949 -1.11435 -1.30934 1 -3.49812 -0.87306 -0.06405 1 -2.23141 -2.08207 0.17723 6 2.31431 -0.24288 0.802 1 2.39882 -1.00912 1.58251 1 2.37793 0.74192 1.27324 1 3.16072 -0.35279 0.1151 8 0.88526 0.61762 -0.98741 8 0.87862 1.9422 -0.38683 1 -0.08876 2.08332 -0.30479 8 -1.7992 1.27003 0.14769 1 -2.6532 1.36846 -0.30194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 estimate D2E/DX2 ! ! R2 R(2,3) 1.096 estimate D2E/DX2 ! ! R3 R(2,4) 1.0951 estimate D2E/DX2 ! ! R4 R(2,5) 1.5332 estimate D2E/DX2 ! ! R5 R(5,6) 1.5693 estimate D2E/DX2 ! ! R6 R(5,14) 1.5324 estimate D2E/DX2 ! ! R7 R(5,18) 1.4451 estimate D2E/DX2 ! ! R8 R(6,7) 1.0973 estimate D2E/DX2 ! ! R9 R(6,8) 1.0979 estimate D2E/DX2 ! ! R10 R(6,9) 1.4926 estimate D2E/DX2 ! ! R11 R(9,10) 1.492 estimate D2E/DX2 ! ! R12 R(9,21) 1.3953 estimate D2E/DX2 ! ! R13 R(10,11) 1.1059 estimate D2E/DX2 ! ! R14 R(10,12) 1.1016 estimate D2E/DX2 ! ! R15 R(10,13) 1.0948 estimate D2E/DX2 ! ! R16 R(14,15) 1.097 estimate D2E/DX2 ! ! R17 R(14,16) 1.0936 estimate D2E/DX2 ! ! R18 R(14,17) 1.0956 estimate D2E/DX2 ! ! R19 R(18,19) 1.4544 estimate D2E/DX2 ! ! R20 R(19,20) 0.9811 estimate D2E/DX2 ! ! R21 R(21,22) 0.9701 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6126 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1365 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.6608 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2812 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.9443 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1182 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.1413 estimate D2E/DX2 ! ! A8 A(2,5,14) 110.9655 estimate D2E/DX2 ! ! A9 A(2,5,18) 102.0831 estimate D2E/DX2 ! ! A10 A(6,5,14) 109.963 estimate D2E/DX2 ! ! A11 A(6,5,18) 111.0172 estimate D2E/DX2 ! ! A12 A(14,5,18) 110.462 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.7733 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.2063 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.6207 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.5866 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.0956 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.0445 estimate D2E/DX2 ! ! A19 A(6,9,10) 126.2703 estimate D2E/DX2 ! ! A20 A(6,9,21) 112.7896 estimate D2E/DX2 ! ! A21 A(10,9,21) 116.7504 estimate D2E/DX2 ! ! A22 A(9,10,11) 112.9653 estimate D2E/DX2 ! ! A23 A(9,10,12) 111.472 estimate D2E/DX2 ! ! A24 A(9,10,13) 110.6488 estimate D2E/DX2 ! ! A25 A(11,10,12) 106.8548 estimate D2E/DX2 ! ! A26 A(11,10,13) 107.4347 estimate D2E/DX2 ! ! A27 A(12,10,13) 107.1787 estimate D2E/DX2 ! ! A28 A(5,14,15) 110.6019 estimate D2E/DX2 ! ! A29 A(5,14,16) 110.5267 estimate D2E/DX2 ! ! A30 A(5,14,17) 110.2615 estimate D2E/DX2 ! ! A31 A(15,14,16) 108.5377 estimate D2E/DX2 ! ! A32 A(15,14,17) 108.4506 estimate D2E/DX2 ! ! A33 A(16,14,17) 108.3945 estimate D2E/DX2 ! ! A34 A(5,18,19) 109.9689 estimate D2E/DX2 ! ! A35 A(18,19,20) 99.7903 estimate D2E/DX2 ! ! A36 A(9,21,22) 110.3575 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 58.0096 estimate D2E/DX2 ! ! D2 D(1,2,5,14) -178.5796 estimate D2E/DX2 ! ! D3 D(1,2,5,18) -60.8771 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.6172 estimate D2E/DX2 ! ! D5 D(3,2,5,14) 60.7936 estimate D2E/DX2 ! ! D6 D(3,2,5,18) 178.4961 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 178.1539 estimate D2E/DX2 ! ! D8 D(4,2,5,14) -58.4353 estimate D2E/DX2 ! ! D9 D(4,2,5,18) 59.2671 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 165.9871 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 51.5886 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -71.6112 estimate D2E/DX2 ! ! D13 D(14,5,6,7) 42.0151 estimate D2E/DX2 ! ! D14 D(14,5,6,8) -72.3834 estimate D2E/DX2 ! ! D15 D(14,5,6,9) 164.4168 estimate D2E/DX2 ! ! D16 D(18,5,6,7) -80.5325 estimate D2E/DX2 ! ! D17 D(18,5,6,8) 165.069 estimate D2E/DX2 ! ! D18 D(18,5,6,9) 41.8692 estimate D2E/DX2 ! ! D19 D(2,5,14,15) -67.3631 estimate D2E/DX2 ! ! D20 D(2,5,14,16) 172.41 estimate D2E/DX2 ! ! D21 D(2,5,14,17) 52.5825 estimate D2E/DX2 ! ! D22 D(6,5,14,15) 57.2893 estimate D2E/DX2 ! ! D23 D(6,5,14,16) -62.9375 estimate D2E/DX2 ! ! D24 D(6,5,14,17) 177.2349 estimate D2E/DX2 ! ! D25 D(18,5,14,15) -179.8357 estimate D2E/DX2 ! ! D26 D(18,5,14,16) 59.9375 estimate D2E/DX2 ! ! D27 D(18,5,14,17) -59.8901 estimate D2E/DX2 ! ! D28 D(2,5,18,19) 179.5373 estimate D2E/DX2 ! ! D29 D(6,5,18,19) 59.8578 estimate D2E/DX2 ! ! D30 D(14,5,18,19) -62.4003 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 76.5249 estimate D2E/DX2 ! ! D32 D(5,6,9,21) -79.5178 estimate D2E/DX2 ! ! D33 D(7,6,9,10) -161.2384 estimate D2E/DX2 ! ! D34 D(7,6,9,21) 42.7189 estimate D2E/DX2 ! ! D35 D(8,6,9,10) -45.7387 estimate D2E/DX2 ! ! D36 D(8,6,9,21) 158.2185 estimate D2E/DX2 ! ! D37 D(6,9,10,11) -90.3954 estimate D2E/DX2 ! ! D38 D(6,9,10,12) 149.2681 estimate D2E/DX2 ! ! D39 D(6,9,10,13) 30.0983 estimate D2E/DX2 ! ! D40 D(21,9,10,11) 64.819 estimate D2E/DX2 ! ! D41 D(21,9,10,12) -55.5174 estimate D2E/DX2 ! ! D42 D(21,9,10,13) -174.6872 estimate D2E/DX2 ! ! D43 D(6,9,21,22) 174.2796 estimate D2E/DX2 ! ! D44 D(10,9,21,22) 15.7864 estimate D2E/DX2 ! ! D45 D(5,18,19,20) -93.4258 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 112 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.041052 -1.792413 -1.341723 2 6 0 0.970449 -1.687620 -0.775000 3 1 0 1.072863 -2.551378 -0.108250 4 1 0 1.805124 -1.699919 -1.483770 5 6 0 0.991721 -0.390612 0.042329 6 6 0 -0.213744 -0.302382 1.043160 7 1 0 0.000219 0.504900 1.754891 8 1 0 -0.224581 -1.235475 1.621593 9 6 0 -1.572339 -0.068143 0.471149 10 6 0 -2.426840 -1.079493 -0.216689 11 1 0 -2.259492 -1.114350 -1.309341 12 1 0 -3.498119 -0.873059 -0.064054 13 1 0 -2.231410 -2.082069 0.177230 14 6 0 2.314308 -0.242884 0.802002 15 1 0 2.398822 -1.009124 1.582511 16 1 0 2.377927 0.741924 1.273236 17 1 0 3.160721 -0.352793 0.115100 18 8 0 0.885264 0.617624 -0.987410 19 8 0 0.878622 1.942195 -0.386830 20 1 0 -0.088755 2.083317 -0.304791 21 8 0 -1.799199 1.270029 0.147688 22 1 0 -2.653203 1.368459 -0.301936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093588 0.000000 3 H 1.778234 1.095957 0.000000 4 H 1.772197 1.095075 1.775738 0.000000 5 C 2.187331 1.533202 2.167526 2.169075 0.000000 6 C 2.823611 2.574277 2.835328 3.523395 1.569265 7 H 3.855948 3.485518 3.736669 4.313680 2.172070 8 H 3.026877 2.715914 2.531268 3.738809 2.165008 9 C 2.977019 3.262110 3.674133 4.229853 2.619595 10 C 2.804362 3.496155 3.798174 4.460935 3.496885 11 H 2.398608 3.323654 3.822598 4.110282 3.594606 12 H 3.873420 4.597505 4.869557 5.551908 4.516939 13 H 2.748673 3.363664 3.349622 4.381617 3.642499 14 C 3.487734 2.525897 2.774687 2.758074 1.532372 15 H 3.837156 2.838743 2.644879 3.198711 2.175925 16 H 4.326876 3.475478 3.802306 3.727168 2.172403 17 H 3.731913 2.715020 3.040199 2.491742 2.170550 18 O 2.578083 2.316576 3.294038 2.542346 1.445073 19 O 3.944698 3.651666 4.506388 3.914930 2.374649 20 H 4.014145 3.944994 4.782090 4.391998 2.721809 21 O 3.870842 4.155718 4.787212 4.947059 3.249317 22 H 4.281504 4.763850 5.411673 5.539707 4.061812 6 7 8 9 10 6 C 0.000000 7 H 1.097290 0.000000 8 H 1.097891 1.759889 0.000000 9 C 1.492597 2.109339 2.121942 0.000000 10 C 2.662502 3.505431 2.872900 1.492019 0.000000 11 H 3.221589 4.137364 3.570141 2.176436 1.105942 12 H 3.512651 4.176805 3.699838 2.154753 1.101613 13 H 2.826322 3.763189 2.613478 2.139313 1.094771 14 C 2.540225 2.611932 2.846563 3.904616 4.920989 15 H 2.759689 2.841704 2.633440 4.229739 5.150639 16 H 2.803617 2.437554 3.287021 4.111466 5.350068 17 H 3.500122 3.662421 3.809057 4.754961 5.644379 18 O 2.485446 2.883787 3.387127 2.938960 3.800559 19 O 2.876849 2.724771 3.917704 3.284021 4.481699 20 H 2.743019 2.596460 3.839764 2.726148 3.934180 21 O 2.405829 2.531092 3.305959 1.395277 2.459056 22 H 3.248377 3.466543 4.047053 1.956975 2.459873 11 12 13 14 15 11 H 0.000000 12 H 1.772895 0.000000 13 H 1.774024 1.767618 0.000000 14 C 5.112423 5.910286 4.943328 0.000000 15 H 5.483956 6.124019 4.956317 1.097024 0.000000 16 H 5.623265 6.238945 5.515628 1.093598 1.778274 17 H 5.655768 6.681536 5.662979 1.095595 1.778920 18 O 3.604562 4.721098 4.284669 2.446352 3.397302 19 O 4.476746 5.213991 5.117144 2.872122 3.859999 20 H 3.993281 4.519057 4.708902 3.522913 4.394672 21 O 2.831972 2.742989 3.379976 4.431475 4.987648 22 H 2.708175 2.407254 3.509081 5.337722 5.892962 16 17 18 19 20 16 H 0.000000 17 H 1.775514 0.000000 18 O 2.711828 2.708310 0.000000 19 O 2.538579 3.275192 1.454383 0.000000 20 H 3.220873 4.082895 1.887575 0.981053 0.000000 21 O 4.358226 5.218757 2.986707 2.812160 1.947253 22 H 5.309047 6.077692 3.681627 3.579129 2.662222 21 22 21 O 0.000000 22 H 0.970141 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.041052 -1.792413 -1.341723 2 6 0 0.970449 -1.687620 -0.775000 3 1 0 1.072863 -2.551378 -0.108250 4 1 0 1.805124 -1.699919 -1.483770 5 6 0 0.991721 -0.390612 0.042329 6 6 0 -0.213744 -0.302382 1.043160 7 1 0 0.000219 0.504900 1.754891 8 1 0 -0.224581 -1.235475 1.621593 9 6 0 -1.572339 -0.068143 0.471149 10 6 0 -2.426840 -1.079493 -0.216689 11 1 0 -2.259492 -1.114350 -1.309341 12 1 0 -3.498119 -0.873059 -0.064054 13 1 0 -2.231410 -2.082069 0.177230 14 6 0 2.314308 -0.242884 0.802002 15 1 0 2.398822 -1.009124 1.582511 16 1 0 2.377927 0.741924 1.273236 17 1 0 3.160721 -0.352793 0.115100 18 8 0 0.885264 0.617624 -0.987410 19 8 0 0.878622 1.942195 -0.386830 20 1 0 -0.088755 2.083317 -0.304791 21 8 0 -1.799199 1.270029 0.147688 22 1 0 -2.653203 1.368459 -0.301936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1259548 1.3094041 1.0242992 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.5185930866 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.5036521876 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.02D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.034798419 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.29642 -19.29628 -19.28564 -10.35103 -10.34726 Alpha occ. eigenvalues -- -10.29878 -10.29300 -10.28018 -10.27066 -1.20176 Alpha occ. eigenvalues -- -1.16525 -1.00328 -0.89545 -0.85757 -0.80755 Alpha occ. eigenvalues -- -0.78820 -0.70490 -0.65641 -0.60248 -0.59424 Alpha occ. eigenvalues -- -0.56984 -0.55320 -0.54548 -0.52239 -0.51371 Alpha occ. eigenvalues -- -0.48746 -0.47636 -0.47214 -0.46644 -0.46012 Alpha occ. eigenvalues -- -0.45805 -0.44403 -0.42700 -0.41440 -0.36385 Alpha occ. eigenvalues -- -0.35015 -0.24669 Alpha virt. eigenvalues -- 0.02254 0.03381 0.03707 0.04094 0.05112 Alpha virt. eigenvalues -- 0.05324 0.05701 0.05889 0.06397 0.07518 Alpha virt. eigenvalues -- 0.07682 0.07984 0.08679 0.09632 0.10215 Alpha virt. eigenvalues -- 0.10368 0.11100 0.11730 0.12080 0.12407 Alpha virt. eigenvalues -- 0.13066 0.13159 0.13326 0.14001 0.14424 Alpha virt. eigenvalues -- 0.14762 0.14972 0.15401 0.15764 0.16132 Alpha virt. eigenvalues -- 0.17003 0.17614 0.18007 0.18447 0.18756 Alpha virt. eigenvalues -- 0.19225 0.19764 0.20696 0.21166 0.21260 Alpha virt. eigenvalues -- 0.21836 0.22743 0.23436 0.23672 0.23928 Alpha virt. eigenvalues -- 0.24620 0.24744 0.25062 0.26078 0.26222 Alpha virt. eigenvalues -- 0.26606 0.26856 0.27509 0.27730 0.28825 Alpha virt. eigenvalues -- 0.29166 0.29471 0.29960 0.31368 0.31594 Alpha virt. eigenvalues -- 0.32073 0.32257 0.32684 0.33349 0.33587 Alpha virt. eigenvalues -- 0.34028 0.34956 0.35463 0.35930 0.36213 Alpha virt. eigenvalues -- 0.36547 0.36702 0.37266 0.37647 0.37959 Alpha virt. eigenvalues -- 0.38046 0.38622 0.38734 0.39609 0.39952 Alpha virt. eigenvalues -- 0.40634 0.41090 0.41495 0.42196 0.42262 Alpha virt. eigenvalues -- 0.42672 0.43168 0.43656 0.44247 0.44406 Alpha virt. eigenvalues -- 0.44863 0.45163 0.45663 0.46170 0.46657 Alpha virt. eigenvalues -- 0.47352 0.47763 0.47938 0.48032 0.48463 Alpha virt. eigenvalues -- 0.49413 0.50005 0.50219 0.50772 0.51153 Alpha virt. eigenvalues -- 0.51398 0.51702 0.52141 0.52585 0.53290 Alpha virt. eigenvalues -- 0.53766 0.54001 0.55356 0.55545 0.56012 Alpha virt. eigenvalues -- 0.56293 0.57091 0.57355 0.58430 0.58771 Alpha virt. eigenvalues -- 0.59293 0.59768 0.60419 0.60954 0.61515 Alpha virt. eigenvalues -- 0.61993 0.62371 0.63198 0.63594 0.64125 Alpha virt. eigenvalues -- 0.64630 0.65316 0.66436 0.66958 0.67907 Alpha virt. eigenvalues -- 0.68189 0.69578 0.70638 0.71037 0.71642 Alpha virt. eigenvalues -- 0.72143 0.73589 0.73901 0.74610 0.75142 Alpha virt. eigenvalues -- 0.75633 0.76016 0.76533 0.77751 0.78033 Alpha virt. eigenvalues -- 0.78629 0.79405 0.79634 0.80066 0.80848 Alpha virt. eigenvalues -- 0.81634 0.82381 0.83093 0.83484 0.84213 Alpha virt. eigenvalues -- 0.84395 0.84703 0.85125 0.86626 0.86848 Alpha virt. eigenvalues -- 0.87317 0.88154 0.88501 0.89062 0.89575 Alpha virt. eigenvalues -- 0.90453 0.90963 0.91117 0.91640 0.92189 Alpha virt. eigenvalues -- 0.92725 0.94050 0.94625 0.95134 0.96109 Alpha virt. eigenvalues -- 0.96149 0.96924 0.97409 0.97644 0.98739 Alpha virt. eigenvalues -- 0.98889 0.99869 1.00239 1.00701 1.01900 Alpha virt. eigenvalues -- 1.02072 1.02489 1.03240 1.03495 1.03836 Alpha virt. eigenvalues -- 1.05041 1.06212 1.06419 1.07528 1.07756 Alpha virt. eigenvalues -- 1.08222 1.08867 1.09220 1.10048 1.10398 Alpha virt. eigenvalues -- 1.11644 1.11683 1.12430 1.13367 1.13947 Alpha virt. eigenvalues -- 1.14824 1.14932 1.15434 1.16771 1.17180 Alpha virt. eigenvalues -- 1.18057 1.18677 1.18830 1.19839 1.20322 Alpha virt. eigenvalues -- 1.21124 1.21835 1.22396 1.23048 1.23609 Alpha virt. eigenvalues -- 1.24259 1.24659 1.25558 1.25888 1.27017 Alpha virt. eigenvalues -- 1.27836 1.28630 1.29087 1.29970 1.31011 Alpha virt. eigenvalues -- 1.32369 1.32913 1.33940 1.34038 1.34975 Alpha virt. eigenvalues -- 1.35557 1.36165 1.36788 1.38106 1.39349 Alpha virt. eigenvalues -- 1.40062 1.41177 1.41446 1.41836 1.42903 Alpha virt. eigenvalues -- 1.43127 1.43591 1.44304 1.44651 1.46750 Alpha virt. eigenvalues -- 1.47330 1.47616 1.48654 1.49143 1.49361 Alpha virt. eigenvalues -- 1.49784 1.50514 1.51375 1.52288 1.53127 Alpha virt. eigenvalues -- 1.53611 1.54628 1.55149 1.55353 1.56346 Alpha virt. eigenvalues -- 1.57885 1.58014 1.58486 1.59438 1.59740 Alpha virt. eigenvalues -- 1.60706 1.61283 1.61823 1.62198 1.63627 Alpha virt. eigenvalues -- 1.64125 1.64206 1.64876 1.65422 1.65723 Alpha virt. eigenvalues -- 1.66144 1.67203 1.67774 1.68183 1.68985 Alpha virt. eigenvalues -- 1.69660 1.69942 1.70677 1.71915 1.72461 Alpha virt. eigenvalues -- 1.73451 1.74514 1.74867 1.75338 1.76601 Alpha virt. eigenvalues -- 1.77363 1.78163 1.78606 1.79400 1.79788 Alpha virt. eigenvalues -- 1.80695 1.81319 1.82579 1.83094 1.83906 Alpha virt. eigenvalues -- 1.84904 1.85278 1.85876 1.87629 1.87920 Alpha virt. eigenvalues -- 1.88417 1.90041 1.90506 1.91124 1.91633 Alpha virt. eigenvalues -- 1.92942 1.94211 1.95468 1.96321 1.96759 Alpha virt. eigenvalues -- 1.97225 1.99265 2.00080 2.00478 2.02392 Alpha virt. eigenvalues -- 2.02956 2.03458 2.04226 2.05204 2.06458 Alpha virt. eigenvalues -- 2.06760 2.07416 2.08532 2.09604 2.10368 Alpha virt. eigenvalues -- 2.11651 2.12156 2.13021 2.13976 2.14731 Alpha virt. eigenvalues -- 2.15612 2.16553 2.17230 2.17608 2.18322 Alpha virt. eigenvalues -- 2.20656 2.21057 2.21675 2.22371 2.23894 Alpha virt. eigenvalues -- 2.24539 2.26367 2.27232 2.28738 2.29521 Alpha virt. eigenvalues -- 2.31538 2.34178 2.34922 2.35611 2.37602 Alpha virt. eigenvalues -- 2.38503 2.39044 2.41666 2.42499 2.43573 Alpha virt. eigenvalues -- 2.44364 2.45047 2.46234 2.47330 2.48276 Alpha virt. eigenvalues -- 2.49457 2.50884 2.52742 2.55435 2.56566 Alpha virt. eigenvalues -- 2.58831 2.59916 2.61427 2.64082 2.65773 Alpha virt. eigenvalues -- 2.67587 2.68846 2.70626 2.74661 2.75847 Alpha virt. eigenvalues -- 2.76360 2.78089 2.79176 2.80807 2.83334 Alpha virt. eigenvalues -- 2.84221 2.87142 2.88251 2.90051 2.92325 Alpha virt. eigenvalues -- 2.94373 2.96692 2.97413 3.00694 3.02241 Alpha virt. eigenvalues -- 3.03232 3.04760 3.07676 3.09508 3.11082 Alpha virt. eigenvalues -- 3.12290 3.14604 3.16258 3.18900 3.20103 Alpha virt. eigenvalues -- 3.21515 3.22456 3.23966 3.25141 3.25919 Alpha virt. eigenvalues -- 3.29391 3.30460 3.33295 3.33450 3.35120 Alpha virt. eigenvalues -- 3.35977 3.37834 3.39552 3.40475 3.41672 Alpha virt. eigenvalues -- 3.43108 3.43592 3.44852 3.46704 3.47426 Alpha virt. eigenvalues -- 3.48209 3.50504 3.51638 3.53001 3.54036 Alpha virt. eigenvalues -- 3.54541 3.55612 3.56700 3.57006 3.58718 Alpha virt. eigenvalues -- 3.60010 3.60821 3.62335 3.62588 3.64167 Alpha virt. eigenvalues -- 3.65113 3.66398 3.66660 3.67663 3.68608 Alpha virt. eigenvalues -- 3.69836 3.71378 3.72051 3.72644 3.74264 Alpha virt. eigenvalues -- 3.74774 3.76347 3.76844 3.77828 3.78840 Alpha virt. eigenvalues -- 3.79410 3.81218 3.82172 3.83439 3.85457 Alpha virt. eigenvalues -- 3.85779 3.86513 3.87211 3.89339 3.90661 Alpha virt. eigenvalues -- 3.91382 3.92543 3.93424 3.94045 3.94593 Alpha virt. eigenvalues -- 3.97733 3.98841 3.99152 4.00387 4.01978 Alpha virt. eigenvalues -- 4.02692 4.02809 4.03683 4.05232 4.05598 Alpha virt. eigenvalues -- 4.08163 4.09367 4.11330 4.13214 4.14244 Alpha virt. eigenvalues -- 4.14628 4.15511 4.17386 4.18563 4.18783 Alpha virt. eigenvalues -- 4.20251 4.20789 4.21215 4.22508 4.23506 Alpha virt. eigenvalues -- 4.24558 4.26320 4.28636 4.28993 4.31165 Alpha virt. eigenvalues -- 4.31459 4.33853 4.35350 4.35854 4.38536 Alpha virt. eigenvalues -- 4.39129 4.39936 4.42778 4.42895 4.43635 Alpha virt. eigenvalues -- 4.45307 4.47187 4.47841 4.49379 4.51117 Alpha virt. eigenvalues -- 4.51811 4.53469 4.54752 4.56150 4.57536 Alpha virt. eigenvalues -- 4.59821 4.60279 4.61880 4.61993 4.63078 Alpha virt. eigenvalues -- 4.65232 4.65643 4.66520 4.68291 4.68849 Alpha virt. eigenvalues -- 4.71821 4.72274 4.73096 4.73662 4.76454 Alpha virt. eigenvalues -- 4.78453 4.79063 4.79378 4.80041 4.81694 Alpha virt. eigenvalues -- 4.84125 4.85459 4.88184 4.89080 4.91868 Alpha virt. eigenvalues -- 4.93745 4.94290 4.95241 4.96961 4.97774 Alpha virt. eigenvalues -- 5.01706 5.02604 5.03913 5.05241 5.06406 Alpha virt. eigenvalues -- 5.08652 5.09766 5.10611 5.11098 5.11942 Alpha virt. eigenvalues -- 5.13975 5.14622 5.15940 5.17537 5.18224 Alpha virt. eigenvalues -- 5.20568 5.21729 5.23255 5.24739 5.25497 Alpha virt. eigenvalues -- 5.26279 5.26715 5.29974 5.31100 5.32045 Alpha virt. eigenvalues -- 5.33263 5.35531 5.37609 5.38635 5.39355 Alpha virt. eigenvalues -- 5.40991 5.42243 5.45850 5.46741 5.48998 Alpha virt. eigenvalues -- 5.50413 5.51955 5.54300 5.55611 5.59675 Alpha virt. eigenvalues -- 5.61552 5.64844 5.66103 5.68376 5.75917 Alpha virt. eigenvalues -- 5.79190 5.81698 5.82362 5.83762 5.88899 Alpha virt. eigenvalues -- 5.90540 5.91998 5.93619 5.94775 5.95136 Alpha virt. eigenvalues -- 5.97397 6.02145 6.04159 6.06164 6.07559 Alpha virt. eigenvalues -- 6.12247 6.21847 6.30540 6.38368 6.39301 Alpha virt. eigenvalues -- 6.47482 6.49877 6.54827 6.56507 6.59010 Alpha virt. eigenvalues -- 6.61050 6.62853 6.64868 6.68454 6.68889 Alpha virt. eigenvalues -- 6.70851 6.72135 6.75783 6.77050 6.81179 Alpha virt. eigenvalues -- 6.83078 6.87713 6.94594 6.96299 6.96798 Alpha virt. eigenvalues -- 6.98396 7.03885 7.05792 7.08046 7.09342 Alpha virt. eigenvalues -- 7.12662 7.17200 7.21798 7.25683 7.29633 Alpha virt. eigenvalues -- 7.32801 7.34440 7.47460 7.50091 7.62269 Alpha virt. eigenvalues -- 7.71312 7.74411 7.87398 7.89053 8.20610 Alpha virt. eigenvalues -- 8.26202 8.43755 15.22125 15.54743 15.68629 Alpha virt. eigenvalues -- 16.04524 17.30317 17.43802 17.89910 18.58148 Alpha virt. eigenvalues -- 19.93400 Beta occ. eigenvalues -- -19.29633 -19.29346 -19.28559 -10.34972 -10.33585 Beta occ. eigenvalues -- -10.29945 -10.29377 -10.28023 -10.27060 -1.20145 Beta occ. eigenvalues -- -1.15558 -1.00256 -0.88735 -0.84982 -0.80495 Beta occ. eigenvalues -- -0.78776 -0.69371 -0.65455 -0.59493 -0.58780 Beta occ. eigenvalues -- -0.56258 -0.54987 -0.54076 -0.51478 -0.50599 Beta occ. eigenvalues -- -0.48507 -0.47527 -0.46814 -0.46209 -0.45760 Beta occ. eigenvalues -- -0.44746 -0.43758 -0.42103 -0.41130 -0.36336 Beta occ. eigenvalues -- -0.34828 Beta virt. eigenvalues -- 0.02576 0.03478 0.03600 0.04008 0.04426 Beta virt. eigenvalues -- 0.05350 0.05674 0.06113 0.06172 0.06623 Beta virt. eigenvalues -- 0.07724 0.07955 0.08170 0.09033 0.09806 Beta virt. eigenvalues -- 0.10381 0.10922 0.11364 0.11899 0.12337 Beta virt. eigenvalues -- 0.12578 0.13313 0.13397 0.13482 0.14114 Beta virt. eigenvalues -- 0.14601 0.14994 0.15191 0.15682 0.15946 Beta virt. eigenvalues -- 0.16278 0.17143 0.17746 0.18253 0.18873 Beta virt. eigenvalues -- 0.18888 0.19397 0.19983 0.20927 0.21402 Beta virt. eigenvalues -- 0.21525 0.22298 0.23116 0.23692 0.23854 Beta virt. eigenvalues -- 0.24310 0.24741 0.24954 0.25387 0.26338 Beta virt. eigenvalues -- 0.26478 0.26838 0.27087 0.27777 0.28048 Beta virt. eigenvalues -- 0.29014 0.29419 0.29669 0.30079 0.31577 Beta virt. eigenvalues -- 0.31798 0.32257 0.32524 0.32968 0.33608 Beta virt. eigenvalues -- 0.33833 0.34338 0.35131 0.35567 0.36189 Beta virt. eigenvalues -- 0.36369 0.36826 0.37070 0.37543 0.37779 Beta virt. eigenvalues -- 0.38158 0.38257 0.38885 0.39029 0.39881 Beta virt. eigenvalues -- 0.40143 0.40735 0.41370 0.41557 0.42372 Beta virt. eigenvalues -- 0.42437 0.42826 0.43290 0.43893 0.44451 Beta virt. eigenvalues -- 0.44652 0.45031 0.45275 0.45820 0.46315 Beta virt. eigenvalues -- 0.46847 0.47548 0.47882 0.48123 0.48204 Beta virt. eigenvalues -- 0.48602 0.49504 0.50072 0.50446 0.50948 Beta virt. eigenvalues -- 0.51264 0.51447 0.51876 0.52313 0.52932 Beta virt. eigenvalues -- 0.53388 0.53873 0.54116 0.55543 0.55770 Beta virt. eigenvalues -- 0.56117 0.56427 0.57198 0.57478 0.58528 Beta virt. eigenvalues -- 0.58912 0.59371 0.59866 0.60520 0.61039 Beta virt. eigenvalues -- 0.61616 0.62108 0.62491 0.63265 0.63715 Beta virt. eigenvalues -- 0.64225 0.64738 0.65354 0.66504 0.67083 Beta virt. eigenvalues -- 0.68067 0.68326 0.69620 0.70717 0.71110 Beta virt. eigenvalues -- 0.71721 0.72193 0.73666 0.74029 0.74735 Beta virt. eigenvalues -- 0.75318 0.75726 0.76103 0.76573 0.77802 Beta virt. eigenvalues -- 0.78146 0.78751 0.79534 0.79751 0.80138 Beta virt. eigenvalues -- 0.80941 0.81711 0.82570 0.83141 0.83617 Beta virt. eigenvalues -- 0.84363 0.84526 0.84723 0.85295 0.86722 Beta virt. eigenvalues -- 0.86935 0.87341 0.88183 0.88600 0.89173 Beta virt. eigenvalues -- 0.89609 0.90494 0.91008 0.91155 0.91737 Beta virt. eigenvalues -- 0.92251 0.92857 0.94264 0.94805 0.95254 Beta virt. eigenvalues -- 0.96192 0.96251 0.97024 0.97529 0.97698 Beta virt. eigenvalues -- 0.98837 0.98995 1.00083 1.00315 1.00827 Beta virt. eigenvalues -- 1.02078 1.02135 1.02517 1.03360 1.03597 Beta virt. eigenvalues -- 1.03957 1.05075 1.06312 1.06544 1.07626 Beta virt. eigenvalues -- 1.07907 1.08267 1.08897 1.09479 1.10148 Beta virt. eigenvalues -- 1.10540 1.11683 1.11802 1.12528 1.13431 Beta virt. eigenvalues -- 1.13997 1.14974 1.15011 1.15521 1.16835 Beta virt. eigenvalues -- 1.17226 1.18198 1.18800 1.18916 1.19912 Beta virt. eigenvalues -- 1.20444 1.21330 1.21906 1.22465 1.23090 Beta virt. eigenvalues -- 1.23629 1.24361 1.24762 1.25642 1.25996 Beta virt. eigenvalues -- 1.27187 1.27949 1.28638 1.29151 1.30025 Beta virt. eigenvalues -- 1.31081 1.32383 1.33043 1.33977 1.34121 Beta virt. eigenvalues -- 1.35011 1.35588 1.36246 1.36941 1.38158 Beta virt. eigenvalues -- 1.39408 1.40134 1.41213 1.41536 1.41915 Beta virt. eigenvalues -- 1.42966 1.43219 1.43643 1.44337 1.44694 Beta virt. eigenvalues -- 1.46857 1.47459 1.47667 1.48747 1.49203 Beta virt. eigenvalues -- 1.49648 1.49916 1.50659 1.51629 1.52349 Beta virt. eigenvalues -- 1.53181 1.53748 1.54888 1.55273 1.55497 Beta virt. eigenvalues -- 1.56485 1.57956 1.58102 1.58581 1.59561 Beta virt. eigenvalues -- 1.59878 1.61031 1.61442 1.61969 1.62360 Beta virt. eigenvalues -- 1.63753 1.64182 1.64253 1.64965 1.65572 Beta virt. eigenvalues -- 1.65862 1.66287 1.67332 1.67980 1.68425 Beta virt. eigenvalues -- 1.69070 1.69822 1.70021 1.70831 1.72117 Beta virt. eigenvalues -- 1.72611 1.73632 1.74658 1.74987 1.75453 Beta virt. eigenvalues -- 1.76712 1.77718 1.78327 1.78725 1.79478 Beta virt. eigenvalues -- 1.79858 1.80773 1.81468 1.82684 1.83159 Beta virt. eigenvalues -- 1.84086 1.85156 1.85364 1.85945 1.87764 Beta virt. eigenvalues -- 1.88038 1.88664 1.90268 1.90708 1.91337 Beta virt. eigenvalues -- 1.91738 1.93066 1.94337 1.95649 1.96462 Beta virt. eigenvalues -- 1.96896 1.97347 1.99335 2.00267 2.00595 Beta virt. eigenvalues -- 2.02538 2.03119 2.03613 2.04373 2.05357 Beta virt. eigenvalues -- 2.06513 2.06973 2.07541 2.08675 2.09709 Beta virt. eigenvalues -- 2.10464 2.11779 2.12303 2.13223 2.14151 Beta virt. eigenvalues -- 2.14826 2.15668 2.16672 2.17381 2.17717 Beta virt. eigenvalues -- 2.18580 2.20762 2.21145 2.21774 2.22429 Beta virt. eigenvalues -- 2.24091 2.24623 2.26500 2.27390 2.28863 Beta virt. eigenvalues -- 2.29744 2.31666 2.34303 2.35167 2.35863 Beta virt. eigenvalues -- 2.37805 2.38966 2.39281 2.41822 2.42642 Beta virt. eigenvalues -- 2.43668 2.44576 2.45364 2.46568 2.47493 Beta virt. eigenvalues -- 2.48558 2.49645 2.51027 2.53029 2.55677 Beta virt. eigenvalues -- 2.56829 2.59029 2.60137 2.61622 2.64188 Beta virt. eigenvalues -- 2.66387 2.67710 2.69020 2.70848 2.74900 Beta virt. eigenvalues -- 2.75981 2.76573 2.78208 2.79386 2.80967 Beta virt. eigenvalues -- 2.83485 2.84608 2.87310 2.88600 2.90198 Beta virt. eigenvalues -- 2.92599 2.94504 2.96965 2.98147 3.01067 Beta virt. eigenvalues -- 3.02560 3.03518 3.04949 3.07889 3.09748 Beta virt. eigenvalues -- 3.11460 3.12758 3.14807 3.16770 3.19136 Beta virt. eigenvalues -- 3.20685 3.21984 3.23531 3.24272 3.25293 Beta virt. eigenvalues -- 3.26749 3.29704 3.30623 3.33716 3.33776 Beta virt. eigenvalues -- 3.35552 3.36163 3.38165 3.39882 3.40719 Beta virt. eigenvalues -- 3.42209 3.43451 3.43844 3.45106 3.47068 Beta virt. eigenvalues -- 3.47575 3.48445 3.51128 3.52153 3.53418 Beta virt. eigenvalues -- 3.54325 3.55225 3.55928 3.57154 3.57334 Beta virt. eigenvalues -- 3.59055 3.60278 3.61077 3.62834 3.63098 Beta virt. eigenvalues -- 3.64616 3.65404 3.66699 3.67216 3.67922 Beta virt. eigenvalues -- 3.68839 3.70300 3.71904 3.72722 3.72831 Beta virt. eigenvalues -- 3.74561 3.75040 3.76678 3.77123 3.78361 Beta virt. eigenvalues -- 3.79243 3.79688 3.81852 3.82352 3.84079 Beta virt. eigenvalues -- 3.86100 3.86789 3.86914 3.87603 3.89658 Beta virt. eigenvalues -- 3.91087 3.91969 3.92762 3.93731 3.94349 Beta virt. eigenvalues -- 3.95181 3.98369 3.99230 3.99368 4.00722 Beta virt. eigenvalues -- 4.02320 4.02846 4.03291 4.04323 4.05508 Beta virt. eigenvalues -- 4.05850 4.08280 4.09634 4.11590 4.13685 Beta virt. eigenvalues -- 4.14534 4.15153 4.16079 4.17629 4.18859 Beta virt. eigenvalues -- 4.19112 4.20939 4.21008 4.21613 4.22707 Beta virt. eigenvalues -- 4.23890 4.24896 4.26796 4.29037 4.29626 Beta virt. eigenvalues -- 4.31345 4.31637 4.34168 4.35785 4.36186 Beta virt. eigenvalues -- 4.38873 4.39285 4.40057 4.43053 4.43205 Beta virt. eigenvalues -- 4.43969 4.45519 4.47410 4.48090 4.49644 Beta virt. eigenvalues -- 4.51442 4.52155 4.53801 4.55087 4.56370 Beta virt. eigenvalues -- 4.57789 4.60053 4.60380 4.62132 4.62261 Beta virt. eigenvalues -- 4.63246 4.65442 4.65809 4.66749 4.68605 Beta virt. eigenvalues -- 4.69079 4.72053 4.72432 4.73420 4.73811 Beta virt. eigenvalues -- 4.76780 4.78600 4.79232 4.79544 4.80189 Beta virt. eigenvalues -- 4.81865 4.84306 4.85656 4.88435 4.89227 Beta virt. eigenvalues -- 4.92161 4.93907 4.94483 4.95488 4.97115 Beta virt. eigenvalues -- 4.98032 5.01878 5.02858 5.04092 5.05371 Beta virt. eigenvalues -- 5.06554 5.08818 5.09863 5.10796 5.11238 Beta virt. eigenvalues -- 5.12124 5.14284 5.14845 5.16082 5.17875 Beta virt. eigenvalues -- 5.18555 5.20811 5.21898 5.23496 5.24911 Beta virt. eigenvalues -- 5.25578 5.26411 5.26907 5.30148 5.31342 Beta virt. eigenvalues -- 5.32244 5.33427 5.35750 5.37722 5.38741 Beta virt. eigenvalues -- 5.39695 5.41128 5.42329 5.46050 5.46939 Beta virt. eigenvalues -- 5.49208 5.50584 5.52041 5.54501 5.55751 Beta virt. eigenvalues -- 5.59848 5.61684 5.64927 5.66230 5.68581 Beta virt. eigenvalues -- 5.76229 5.79503 5.81768 5.82475 5.83858 Beta virt. eigenvalues -- 5.88974 5.90675 5.92204 5.93806 5.94978 Beta virt. eigenvalues -- 5.95307 5.97574 6.02373 6.04228 6.06376 Beta virt. eigenvalues -- 6.07671 6.12295 6.21899 6.30745 6.38678 Beta virt. eigenvalues -- 6.39437 6.47539 6.50018 6.54859 6.56540 Beta virt. eigenvalues -- 6.59182 6.61087 6.63084 6.65112 6.68805 Beta virt. eigenvalues -- 6.69217 6.70969 6.72426 6.75839 6.77149 Beta virt. eigenvalues -- 6.81231 6.83193 6.87800 6.95089 6.96438 Beta virt. eigenvalues -- 6.97073 6.98575 7.04042 7.05851 7.08211 Beta virt. eigenvalues -- 7.09518 7.13095 7.17378 7.22495 7.25786 Beta virt. eigenvalues -- 7.30349 7.33050 7.34844 7.47492 7.50110 Beta virt. eigenvalues -- 7.62532 7.71320 7.74416 7.87420 7.89345 Beta virt. eigenvalues -- 8.20823 8.26264 8.43761 15.22951 15.54829 Beta virt. eigenvalues -- 15.68688 16.05833 17.30296 17.44005 17.89928 Beta virt. eigenvalues -- 18.58216 19.93659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.509264 0.359970 -0.058745 -0.026393 -0.156554 -0.058741 2 C 0.359970 6.801207 0.401982 0.504716 -0.745061 -0.095807 3 H -0.058745 0.401982 0.397807 -0.000159 0.000947 0.005959 4 H -0.026393 0.504716 -0.000159 0.460763 -0.142095 0.015792 5 C -0.156554 -0.745061 0.000947 -0.142095 6.680303 -0.203512 6 C -0.058741 -0.095807 0.005959 0.015792 -0.203512 6.363490 7 H -0.004281 0.017949 0.004415 0.000706 -0.021901 0.541306 8 H -0.012282 0.037751 -0.003387 0.010091 -0.131281 0.465574 9 C 0.022408 -0.042469 -0.019451 0.008661 0.033796 -0.882558 10 C 0.006935 -0.002329 0.002680 0.002190 -0.046272 0.034986 11 H -0.004143 -0.009209 -0.002367 0.000234 -0.006112 -0.038572 12 H 0.002702 0.002916 -0.000112 -0.000059 -0.000658 0.017671 13 H -0.006696 0.000002 0.002821 0.000907 -0.000112 0.002169 14 C 0.034888 -0.016758 -0.013157 -0.048179 -0.651172 0.036362 15 H 0.002534 -0.013395 -0.003995 -0.000545 0.010134 -0.030172 16 H 0.003308 0.014689 0.001543 -0.004454 -0.079787 -0.047883 17 H 0.003100 -0.009961 -0.001477 -0.015176 -0.043363 0.011437 18 O 0.031254 0.087129 -0.008060 0.027814 -0.534332 0.104595 19 O -0.000202 0.009447 0.000978 -0.004836 -0.082987 -0.092428 20 H 0.000917 0.008277 -0.000058 -0.000029 -0.009767 0.022998 21 O -0.003486 -0.004443 0.000728 0.000103 0.033429 -0.053670 22 H -0.003023 -0.006834 0.000070 -0.000051 0.000357 0.018087 7 8 9 10 11 12 1 H -0.004281 -0.012282 0.022408 0.006935 -0.004143 0.002702 2 C 0.017949 0.037751 -0.042469 -0.002329 -0.009209 0.002916 3 H 0.004415 -0.003387 -0.019451 0.002680 -0.002367 -0.000112 4 H 0.000706 0.010091 0.008661 0.002190 0.000234 -0.000059 5 C -0.021901 -0.131281 0.033796 -0.046272 -0.006112 -0.000658 6 C 0.541306 0.465574 -0.882558 0.034986 -0.038572 0.017671 7 H 0.518548 -0.013324 -0.227191 0.024253 -0.000874 0.001976 8 H -0.013324 0.570023 -0.228303 0.002264 -0.002134 0.001392 9 C -0.227191 -0.228303 7.833875 -0.356079 0.034883 -0.162142 10 C 0.024253 0.002264 -0.356079 6.060345 0.329332 0.494742 11 H -0.000874 -0.002134 0.034883 0.329332 0.406754 -0.024321 12 H 0.001976 0.001392 -0.162142 0.494742 -0.024321 0.435399 13 H 0.002402 -0.003596 0.025901 0.373616 0.004399 -0.011005 14 C -0.060728 -0.038399 0.048248 -0.013139 0.001785 -0.000449 15 H -0.006240 -0.014883 0.021429 -0.001437 0.000061 0.000035 16 H -0.018912 -0.010207 0.006025 -0.001692 -0.000040 -0.000063 17 H 0.001891 0.001714 -0.007377 0.000106 0.000080 0.000018 18 O 0.015824 0.010709 0.018358 0.030147 0.009934 -0.000351 19 O 0.015614 0.005621 0.024044 -0.003234 -0.000686 0.000307 20 H -0.000220 0.008237 -0.009988 -0.001166 -0.000028 0.000005 21 O -0.002798 -0.002453 -0.156931 -0.008314 -0.007582 0.003853 22 H -0.001245 0.005302 -0.007749 -0.002494 0.014880 -0.012370 13 14 15 16 17 18 1 H -0.006696 0.034888 0.002534 0.003308 0.003100 0.031254 2 C 0.000002 -0.016758 -0.013395 0.014689 -0.009961 0.087129 3 H 0.002821 -0.013157 -0.003995 0.001543 -0.001477 -0.008060 4 H 0.000907 -0.048179 -0.000545 -0.004454 -0.015176 0.027814 5 C -0.000112 -0.651172 0.010134 -0.079787 -0.043363 -0.534332 6 C 0.002169 0.036362 -0.030172 -0.047883 0.011437 0.104595 7 H 0.002402 -0.060728 -0.006240 -0.018912 0.001891 0.015824 8 H -0.003596 -0.038399 -0.014883 -0.010207 0.001714 0.010709 9 C 0.025901 0.048248 0.021429 0.006025 -0.007377 0.018358 10 C 0.373616 -0.013139 -0.001437 -0.001692 0.000106 0.030147 11 H 0.004399 0.001785 0.000061 -0.000040 0.000080 0.009934 12 H -0.011005 -0.000449 0.000035 -0.000063 0.000018 -0.000351 13 H 0.342969 -0.001532 -0.000247 -0.000280 -0.000041 0.002607 14 C -0.001532 6.872104 0.396487 0.455880 0.447958 0.012104 15 H -0.000247 0.396487 0.390214 0.004599 -0.012999 -0.007937 16 H -0.000280 0.455880 0.004599 0.378419 -0.005735 0.007818 17 H -0.000041 0.447958 -0.012999 -0.005735 0.388139 -0.001922 18 O 0.002607 0.012104 -0.007937 0.007818 -0.001922 8.954751 19 O -0.000613 0.034904 0.001266 -0.008053 0.004503 -0.160265 20 H -0.000435 -0.002932 -0.002148 -0.001678 0.001300 0.018946 21 O 0.000230 0.009948 0.000571 -0.001236 0.000362 -0.005780 22 H 0.000297 -0.002053 -0.000124 0.000344 -0.000170 0.002889 19 20 21 22 1 H -0.000202 0.000917 -0.003486 -0.003023 2 C 0.009447 0.008277 -0.004443 -0.006834 3 H 0.000978 -0.000058 0.000728 0.000070 4 H -0.004836 -0.000029 0.000103 -0.000051 5 C -0.082987 -0.009767 0.033429 0.000357 6 C -0.092428 0.022998 -0.053670 0.018087 7 H 0.015614 -0.000220 -0.002798 -0.001245 8 H 0.005621 0.008237 -0.002453 0.005302 9 C 0.024044 -0.009988 -0.156931 -0.007749 10 C -0.003234 -0.001166 -0.008314 -0.002494 11 H -0.000686 -0.000028 -0.007582 0.014880 12 H 0.000307 0.000005 0.003853 -0.012370 13 H -0.000613 -0.000435 0.000230 0.000297 14 C 0.034904 -0.002932 0.009948 -0.002053 15 H 0.001266 -0.002148 0.000571 -0.000124 16 H -0.008053 -0.001678 -0.001236 0.000344 17 H 0.004503 0.001300 0.000362 -0.000170 18 O -0.160265 0.018946 -0.005780 0.002889 19 O 8.610470 0.173344 -0.029491 -0.000922 20 H 0.173344 0.511650 0.007504 -0.009521 21 O -0.029491 0.007504 8.633989 0.134260 22 H -0.000922 -0.009521 0.134260 0.782196 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002448 -0.004620 0.004713 -0.004913 0.004608 0.005113 2 C -0.004620 -0.002955 0.003647 -0.003295 -0.000159 0.015867 3 H 0.004713 0.003647 -0.003478 0.001377 -0.004156 0.002235 4 H -0.004913 -0.003295 0.001377 0.001157 0.001397 -0.000866 5 C 0.004608 -0.000159 -0.004156 0.001397 0.081628 0.025190 6 C 0.005113 0.015867 0.002235 -0.000866 0.025190 0.086797 7 H 0.000586 0.001813 0.000603 -0.000467 0.006461 0.030440 8 H -0.000723 0.000314 -0.001075 0.000567 0.005488 0.030861 9 C -0.002051 -0.011702 -0.003774 0.002067 -0.050027 -0.423414 10 C 0.001794 0.003661 0.001175 -0.000905 -0.007257 0.116601 11 H -0.003135 -0.002880 -0.000779 0.000730 0.003501 -0.018726 12 H 0.000631 0.000772 0.000199 -0.000148 -0.000827 0.013061 13 H 0.000390 0.001083 0.000269 -0.000115 -0.002290 0.012902 14 C -0.000957 -0.001693 -0.002163 0.003808 -0.023930 -0.009372 15 H 0.000043 0.000242 0.000540 -0.000474 -0.005730 -0.002044 16 H 0.000013 0.000030 0.000059 -0.000097 -0.003025 -0.001463 17 H -0.000082 0.000380 -0.000395 0.000793 0.007470 0.002193 18 O 0.000951 0.001790 0.000589 -0.000827 -0.008457 0.004841 19 O -0.000279 -0.000492 0.000151 -0.000157 -0.001467 -0.001323 20 H -0.000060 0.000271 -0.000079 0.000175 -0.000273 -0.004165 21 O -0.000298 0.000301 -0.000051 0.000298 0.005481 0.033999 22 H -0.000016 0.000192 -0.000033 0.000044 -0.001670 0.005718 7 8 9 10 11 12 1 H 0.000586 -0.000723 -0.002051 0.001794 -0.003135 0.000631 2 C 0.001813 0.000314 -0.011702 0.003661 -0.002880 0.000772 3 H 0.000603 -0.001075 -0.003774 0.001175 -0.000779 0.000199 4 H -0.000467 0.000567 0.002067 -0.000905 0.000730 -0.000148 5 C 0.006461 0.005488 -0.050027 -0.007257 0.003501 -0.000827 6 C 0.030440 0.030861 -0.423414 0.116601 -0.018726 0.013061 7 H 0.017427 0.004214 -0.062717 0.010340 -0.001561 0.001071 8 H 0.004214 0.020677 -0.070240 0.008443 0.000520 -0.000331 9 C -0.062717 -0.070240 2.099532 -0.276918 0.043331 -0.048432 10 C 0.010340 0.008443 -0.276918 0.004022 -0.015474 0.028131 11 H -0.001561 0.000520 0.043331 -0.015474 0.055922 -0.012345 12 H 0.001071 -0.000331 -0.048432 0.028131 -0.012345 0.028003 13 H 0.000946 -0.000068 -0.035386 0.012500 -0.003655 0.004592 14 C -0.004203 -0.000608 0.021921 -0.003723 0.001111 -0.000443 15 H -0.000154 -0.001310 0.003177 -0.000440 0.000052 -0.000026 16 H 0.000285 -0.000584 0.002870 -0.000381 0.000103 -0.000069 17 H 0.000288 0.000620 -0.001539 0.000243 -0.000059 0.000025 18 O 0.000091 -0.001224 -0.002781 0.001856 -0.001016 0.000238 19 O -0.000691 0.000412 0.002627 0.000129 -0.000065 0.000068 20 H -0.001357 -0.000161 0.008637 -0.001334 0.000396 -0.000217 21 O 0.004393 0.002319 -0.188549 0.026285 -0.001284 0.005033 22 H 0.000502 0.000544 -0.024212 0.008086 0.000209 0.000259 13 14 15 16 17 18 1 H 0.000390 -0.000957 0.000043 0.000013 -0.000082 0.000951 2 C 0.001083 -0.001693 0.000242 0.000030 0.000380 0.001790 3 H 0.000269 -0.002163 0.000540 0.000059 -0.000395 0.000589 4 H -0.000115 0.003808 -0.000474 -0.000097 0.000793 -0.000827 5 C -0.002290 -0.023930 -0.005730 -0.003025 0.007470 -0.008457 6 C 0.012902 -0.009372 -0.002044 -0.001463 0.002193 0.004841 7 H 0.000946 -0.004203 -0.000154 0.000285 0.000288 0.000091 8 H -0.000068 -0.000608 -0.001310 -0.000584 0.000620 -0.001224 9 C -0.035386 0.021921 0.003177 0.002870 -0.001539 -0.002781 10 C 0.012500 -0.003723 -0.000440 -0.000381 0.000243 0.001856 11 H -0.003655 0.001111 0.000052 0.000103 -0.000059 -0.001016 12 H 0.004592 -0.000443 -0.000026 -0.000069 0.000025 0.000238 13 H 0.004198 0.000102 0.000014 0.000029 -0.000012 0.000169 14 C 0.000102 0.030876 0.003018 0.000865 -0.007316 0.004995 15 H 0.000014 0.003018 0.000238 -0.000096 0.001252 0.000559 16 H 0.000029 0.000865 -0.000096 -0.000375 -0.000178 0.001072 17 H -0.000012 -0.007316 0.001252 -0.000178 -0.003350 -0.000843 18 O 0.000169 0.004995 0.000559 0.001072 -0.000843 -0.002050 19 O 0.000015 -0.000879 -0.000073 -0.000027 -0.000197 0.000635 20 H -0.000071 0.000721 0.000117 0.000195 -0.000126 -0.000241 21 O 0.001778 -0.000529 -0.000071 0.000035 -0.000174 -0.001625 22 H 0.000135 0.000322 0.000034 -0.000022 0.000002 -0.000447 19 20 21 22 1 H -0.000279 -0.000060 -0.000298 -0.000016 2 C -0.000492 0.000271 0.000301 0.000192 3 H 0.000151 -0.000079 -0.000051 -0.000033 4 H -0.000157 0.000175 0.000298 0.000044 5 C -0.001467 -0.000273 0.005481 -0.001670 6 C -0.001323 -0.004165 0.033999 0.005718 7 H -0.000691 -0.001357 0.004393 0.000502 8 H 0.000412 -0.000161 0.002319 0.000544 9 C 0.002627 0.008637 -0.188549 -0.024212 10 C 0.000129 -0.001334 0.026285 0.008086 11 H -0.000065 0.000396 -0.001284 0.000209 12 H 0.000068 -0.000217 0.005033 0.000259 13 H 0.000015 -0.000071 0.001778 0.000135 14 C -0.000879 0.000721 -0.000529 0.000322 15 H -0.000073 0.000117 -0.000071 0.000034 16 H -0.000027 0.000195 0.000035 -0.000022 17 H -0.000197 -0.000126 -0.000174 0.000002 18 O 0.000635 -0.000241 -0.001625 -0.000447 19 O 0.002760 0.000917 -0.000480 0.000197 20 H 0.000917 -0.001557 -0.000922 0.000011 21 O -0.000480 -0.000922 0.177138 0.011393 22 H 0.000197 0.000011 0.011393 -0.011520 Mulliken charges and spin densities: 1 2 1 H 0.357267 -0.000738 2 C -1.299769 0.002565 3 H 0.291041 -0.000423 4 H 0.209997 0.000151 5 C 2.096001 0.031956 6 C -0.137083 -0.075553 7 H 0.212832 0.008311 8 H 0.341570 -0.001348 9 C 0.022612 0.982422 10 C -0.925442 -0.083163 11 H 0.293727 0.044896 12 H 0.250515 0.019243 13 H 0.266239 -0.002474 14 C -1.502171 0.011922 15 H 0.266795 -0.001134 16 H 0.307396 -0.000760 17 H 0.237614 -0.001004 18 O -0.616233 -0.001725 19 O -0.496782 0.001781 20 H 0.284794 0.000876 21 O -0.548794 0.074470 22 H 0.087874 -0.010271 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.441464 0.001555 5 C 2.096001 0.031956 6 C 0.417320 -0.068591 9 C 0.022612 0.982422 10 C -0.114961 -0.021498 14 C -0.690367 0.009025 18 O -0.616233 -0.001725 19 O -0.211988 0.002657 21 O -0.460920 0.064199 Electronic spatial extent (au): = 1297.7486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6671 Y= -2.1351 Z= 0.6890 Tot= 3.4852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4208 YY= -56.5650 ZZ= -58.3499 XY= -4.7085 XZ= 4.1939 YZ= 0.3102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6911 YY= -1.4531 ZZ= -3.2380 XY= -4.7085 XZ= 4.1939 YZ= 0.3102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7209 YYY= 11.8605 ZZZ= -3.6955 XYY= -10.0278 XXY= 7.5747 XXZ= -8.6268 XZZ= -0.0567 YZZ= 2.4300 YYZ= 0.1919 XYZ= 5.9148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -861.4189 YYYY= -501.3925 ZZZZ= -253.9734 XXXY= -33.3073 XXXZ= 7.2757 YYYX= -19.5775 YYYZ= -10.0521 ZZZX= 1.2116 ZZZY= -1.6098 XXYY= -236.7105 XXZZ= -203.9143 YYZZ= -125.7223 XXYZ= -6.0113 YYXZ= 7.9771 ZZXY= -4.3396 N-N= 5.125036521876D+02 E-N=-2.105472942801D+03 KE= 4.589723409528D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00004 0.16566 0.05911 0.05526 2 C(13) -0.00195 -2.19006 -0.78147 -0.73052 3 H(1) 0.00010 0.43207 0.15417 0.14412 4 H(1) 0.00025 1.12689 0.40210 0.37589 5 C(13) 0.05115 57.50246 20.51831 19.18076 6 C(13) -0.02080 -23.37945 -8.34237 -7.79854 7 H(1) 0.00651 29.08134 10.37695 9.70049 8 H(1) 0.00492 21.99722 7.84916 7.33748 9 C(13) 0.08871 99.72344 35.58380 33.26416 10 C(13) -0.01787 -20.08676 -7.16746 -6.70022 11 H(1) 0.02367 105.79487 37.75024 35.28937 12 H(1) 0.01233 55.12086 19.66849 18.38634 13 H(1) 0.00114 5.08064 1.81290 1.69472 14 C(13) 0.00084 0.94508 0.33723 0.31525 15 H(1) -0.00007 -0.29450 -0.10509 -0.09824 16 H(1) -0.00002 -0.09624 -0.03434 -0.03210 17 H(1) 0.00064 2.86207 1.02126 0.95468 18 O(17) 0.00145 -0.87767 -0.31318 -0.29276 19 O(17) 0.00146 -0.88457 -0.31564 -0.29506 20 H(1) 0.00007 0.29264 0.10442 0.09762 21 O(17) 0.01717 -10.40924 -3.71428 -3.47215 22 H(1) -0.00173 -7.75296 -2.76645 -2.58611 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000216 0.000094 0.000122 2 Atom 0.002853 -0.000950 -0.001903 3 Atom 0.000899 0.001805 -0.002704 4 Atom 0.001231 -0.000845 -0.000386 5 Atom 0.049007 -0.045749 -0.003258 6 Atom 0.017954 -0.007552 -0.010403 7 Atom 0.009628 -0.008341 -0.001287 8 Atom 0.004812 -0.002420 -0.002392 9 Atom -0.144140 -0.554786 0.698926 10 Atom -0.001862 0.002384 -0.000522 11 Atom -0.004837 -0.000769 0.005606 12 Atom 0.010822 -0.004972 -0.005850 13 Atom -0.006830 0.013819 -0.006990 14 Atom 0.008877 -0.005972 -0.002905 15 Atom 0.002934 -0.001937 -0.000997 16 Atom 0.003350 -0.001619 -0.001731 17 Atom 0.003274 -0.002104 -0.001170 18 Atom 0.010838 -0.003502 -0.007336 19 Atom 0.001926 -0.001882 -0.000043 20 Atom 0.003423 0.002739 -0.006161 21 Atom -0.095701 -0.330440 0.426141 22 Atom 0.011911 -0.012426 0.000515 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004261 -0.003900 0.005414 2 Atom -0.003867 -0.002498 0.002431 3 Atom -0.003509 -0.000835 0.001066 4 Atom -0.001725 -0.001939 0.001565 5 Atom -0.003345 -0.063077 0.002105 6 Atom -0.003383 0.006794 -0.000861 7 Atom 0.005807 0.012004 0.002497 8 Atom -0.011475 0.009164 -0.006263 9 Atom -0.021233 -0.707713 0.043308 10 Atom 0.010154 0.009901 0.015004 11 Atom 0.004771 0.005509 0.007729 12 Atom 0.009848 0.008070 0.002890 13 Atom 0.007901 0.000462 0.006005 14 Atom 0.000349 0.006246 0.000460 15 Atom -0.001314 0.001805 -0.000867 16 Atom 0.001518 0.001406 0.000959 17 Atom -0.000196 -0.000311 0.000167 18 Atom 0.006790 -0.006471 -0.001452 19 Atom 0.007631 0.004582 0.003824 20 Atom 0.007798 -0.002723 -0.003274 21 Atom -0.001765 -0.362124 0.002770 22 Atom -0.013693 0.017230 -0.011133 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0053 -2.849 -1.017 -0.950 0.1263 0.7481 -0.6514 1 H(1) Bbb -0.0038 -2.005 -0.716 -0.669 0.8405 0.2680 0.4708 Bcc 0.0091 4.854 1.732 1.619 -0.5268 0.6070 0.5950 Baa -0.0040 -0.538 -0.192 -0.179 0.1879 0.7460 -0.6389 2 C(13) Bbb -0.0026 -0.352 -0.126 -0.117 0.6062 0.4238 0.6730 Bcc 0.0066 0.890 0.317 0.297 0.7728 -0.5138 -0.3726 Baa -0.0029 -1.572 -0.561 -0.524 0.0377 -0.1922 0.9806 3 H(1) Bbb -0.0022 -1.162 -0.415 -0.388 0.7596 0.6432 0.0969 Bcc 0.0051 2.734 0.975 0.912 -0.6493 0.7412 0.1702 Baa -0.0022 -1.173 -0.419 -0.391 0.0286 0.7715 -0.6356 4 H(1) Bbb -0.0015 -0.800 -0.285 -0.267 0.6882 0.4460 0.5722 Bcc 0.0037 1.973 0.704 0.658 0.7249 -0.4538 -0.5182 Baa -0.0459 -6.158 -2.197 -2.054 0.1445 0.9755 0.1657 5 C(13) Bbb -0.0454 -6.089 -2.173 -2.031 0.5369 -0.2180 0.8150 Bcc 0.0913 12.247 4.370 4.085 0.8312 -0.0288 -0.5553 Baa -0.0119 -1.603 -0.572 -0.535 -0.2191 0.0224 0.9754 6 C(13) Bbb -0.0080 -1.073 -0.383 -0.358 0.1277 0.9918 0.0060 Bcc 0.0199 2.676 0.955 0.893 0.9673 -0.1259 0.2202 Baa -0.0105 -5.592 -1.995 -1.865 -0.4600 0.8011 0.3830 7 H(1) Bbb -0.0083 -4.434 -1.582 -1.479 -0.3310 -0.5550 0.7632 Bcc 0.0188 10.026 3.578 3.344 0.8239 0.2242 0.5205 Baa -0.0109 -5.802 -2.070 -1.935 0.6274 0.7711 -0.1084 8 H(1) Bbb -0.0081 -4.327 -1.544 -1.443 -0.2988 0.3670 0.8809 Bcc 0.0190 10.129 3.614 3.379 0.7191 -0.5203 0.4607 Baa -0.5570 -74.743 -26.670 -24.932 -0.2174 0.9636 -0.1557 9 C(13) Bbb -0.5455 -73.206 -26.122 -24.419 0.8419 0.2658 0.4695 Bcc 1.1025 147.949 52.792 49.351 -0.4938 0.0290 0.8691 Baa -0.0142 -1.904 -0.679 -0.635 -0.0887 -0.6381 0.7648 10 C(13) Bbb -0.0096 -1.293 -0.461 -0.431 0.8710 -0.4221 -0.2512 Bcc 0.0238 3.197 1.141 1.067 0.4832 0.6439 0.5933 Baa -0.0080 -4.275 -1.525 -1.426 0.8647 -0.4978 -0.0672 11 H(1) Bbb -0.0056 -2.992 -1.068 -0.998 0.3446 0.6852 -0.6416 Bcc 0.0136 7.267 2.593 2.424 0.3655 0.5316 0.7640 Baa -0.0102 -5.447 -1.944 -1.817 -0.5169 0.7001 0.4926 12 H(1) Bbb -0.0083 -4.441 -1.585 -1.481 -0.0348 -0.5921 0.8051 Bcc 0.0185 9.888 3.528 3.298 0.8554 0.3990 0.3304 Baa -0.0105 -5.599 -1.998 -1.868 0.7454 -0.3779 0.5492 13 H(1) Bbb -0.0074 -3.935 -1.404 -1.313 -0.5951 -0.0059 0.8036 Bcc 0.0179 9.535 3.402 3.180 0.3004 0.9258 0.2292 Baa -0.0061 -0.823 -0.294 -0.275 0.1620 0.8838 -0.4390 14 C(13) Bbb -0.0054 -0.731 -0.261 -0.244 -0.3629 0.4670 0.8063 Bcc 0.0116 1.555 0.555 0.519 0.9176 0.0286 0.3964 Baa -0.0025 -1.317 -0.470 -0.439 0.0700 0.8946 0.4414 15 H(1) Bbb -0.0016 -0.836 -0.298 -0.279 -0.4368 -0.3704 0.8198 Bcc 0.0040 2.153 0.768 0.718 0.8968 -0.2502 0.3648 Baa -0.0026 -1.406 -0.502 -0.469 0.0051 -0.6902 0.7236 16 H(1) Bbb -0.0016 -0.844 -0.301 -0.282 -0.3869 0.6659 0.6379 Bcc 0.0042 2.250 0.803 0.751 0.9221 0.2832 0.2636 Baa -0.0021 -1.140 -0.407 -0.380 0.0263 0.9864 -0.1622 17 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.0759 0.1598 0.9842 Bcc 0.0033 1.763 0.629 0.588 0.9968 -0.0382 -0.0707 Baa -0.0095 0.689 0.246 0.230 0.3502 -0.1728 0.9206 18 O(17) Bbb -0.0059 0.427 0.152 0.143 -0.2680 0.9232 0.2753 Bcc 0.0154 -1.117 -0.398 -0.372 0.8975 0.3431 -0.2770 Baa -0.0079 0.568 0.203 0.189 -0.6048 0.7956 -0.0348 19 O(17) Bbb -0.0032 0.234 0.084 0.078 -0.3950 -0.2617 0.8806 Bcc 0.0111 -0.802 -0.286 -0.268 0.6916 0.5463 0.4725 Baa -0.0072 -3.864 -1.379 -1.289 0.0346 0.2870 0.9573 20 H(1) Bbb -0.0046 -2.474 -0.883 -0.825 0.7146 -0.6768 0.1771 Bcc 0.0119 6.338 2.262 2.114 0.6987 0.6779 -0.2285 Baa -0.3305 23.911 8.532 7.976 0.0071 1.0000 -0.0002 21 O(17) Bbb -0.2811 20.341 7.258 6.785 0.8901 -0.0063 0.4558 Bcc 0.6116 -44.252 -15.790 -14.761 -0.4557 0.0035 0.8901 Baa -0.0196 -10.466 -3.735 -3.491 0.2287 0.9215 0.3139 22 H(1) Bbb -0.0118 -6.309 -2.251 -2.105 -0.6242 -0.1086 0.7736 Bcc 0.0314 16.776 5.986 5.596 0.7470 -0.3729 0.5504 --------------------------------------------------------------------------------- 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 0.002446943 0.000912528 0.002163778 2 6 0.000054882 0.000649651 0.001326345 3 1 -0.000490844 0.003399555 -0.001877567 4 1 -0.002743449 0.000509095 0.002663878 5 6 -0.001496584 0.003442090 -0.003495780 6 6 0.000762521 -0.000880181 -0.000892542 7 1 -0.000655119 -0.002199381 -0.002798846 8 1 0.000095817 0.002878470 -0.002389568 9 6 0.000689554 0.006008758 -0.004183538 10 6 0.000181190 -0.000652157 -0.000098119 11 1 0.000276317 0.000889095 0.004423995 12 1 0.004214279 -0.000080834 -0.000165733 13 1 0.000081707 0.003752388 -0.001126591 14 6 -0.000846311 -0.000291421 -0.000470704 15 1 -0.000948291 0.002484350 -0.002940060 16 1 -0.000855590 -0.003197778 -0.001645703 17 1 -0.003356718 0.000256778 0.002027111 18 8 0.000286105 0.008864238 0.012861383 19 8 -0.009994710 -0.014226911 -0.005813981 20 1 0.010524736 -0.002448074 -0.000270161 21 8 -0.008994639 -0.007495169 -0.002901941 22 1 0.010768203 -0.002575090 0.005604345 ------------------------------------------------------------------- Cartesian Forces: Max 0.014226911 RMS 0.004351853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017701070 RMS 0.003572655 Search for a local minimum. Step number 1 out of a maximum of 112 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 0.00327 0.00338 0.00575 0.00864 Eigenvalues --- 0.00872 0.01096 0.01257 0.01754 0.03634 Eigenvalues --- 0.04213 0.05372 0.05479 0.05582 0.05623 Eigenvalues --- 0.05668 0.05707 0.06813 0.07038 0.07279 Eigenvalues --- 0.10135 0.13349 0.15769 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16837 Eigenvalues --- 0.22051 0.23497 0.24049 0.25000 0.26076 Eigenvalues --- 0.29130 0.29205 0.33033 0.33167 0.33229 Eigenvalues --- 0.33504 0.33916 0.33984 0.34013 0.34133 Eigenvalues --- 0.34174 0.34233 0.34267 0.34400 0.34401 Eigenvalues --- 0.37677 0.38898 0.46412 0.51181 0.53348 RFO step: Lambda=-4.01126879D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06378298 RMS(Int)= 0.00333060 Iteration 2 RMS(Cart)= 0.00324610 RMS(Int)= 0.00002840 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00002835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06658 -0.00329 0.00000 -0.00945 -0.00945 2.05713 R2 2.07106 -0.00387 0.00000 -0.01120 -0.01120 2.05986 R3 2.06939 -0.00382 0.00000 -0.01103 -0.01103 2.05836 R4 2.89733 -0.00690 0.00000 -0.02336 -0.02336 2.87397 R5 2.96548 -0.00861 0.00000 -0.03251 -0.03251 2.93297 R6 2.89576 -0.00676 0.00000 -0.02283 -0.02283 2.87294 R7 2.73079 -0.01034 0.00000 -0.02631 -0.02631 2.70449 R8 2.07358 -0.00356 0.00000 -0.01036 -0.01036 2.06322 R9 2.07471 -0.00371 0.00000 -0.01080 -0.01080 2.06391 R10 2.82060 -0.00719 0.00000 -0.02142 -0.02142 2.79918 R11 2.81951 -0.00677 0.00000 -0.02012 -0.02012 2.79938 R12 2.63669 -0.01058 0.00000 -0.02259 -0.02259 2.61410 R13 2.08993 -0.00436 0.00000 -0.01303 -0.01303 2.07690 R14 2.08175 -0.00414 0.00000 -0.01220 -0.01220 2.06955 R15 2.06882 -0.00383 0.00000 -0.01104 -0.01104 2.05778 R16 2.07307 -0.00390 0.00000 -0.01134 -0.01134 2.06174 R17 2.06660 -0.00364 0.00000 -0.01045 -0.01045 2.05615 R18 2.07038 -0.00389 0.00000 -0.01125 -0.01125 2.05912 R19 2.74838 -0.01770 0.00000 -0.04649 -0.04649 2.70190 R20 1.85392 -0.01075 0.00000 -0.02084 -0.02084 1.83308 R21 1.83330 -0.01234 0.00000 -0.02295 -0.02295 1.81035 A1 1.89565 0.00063 0.00000 0.00244 0.00242 1.89807 A2 1.88734 0.00076 0.00000 0.00516 0.00515 1.89249 A3 1.94885 -0.00094 0.00000 -0.00616 -0.00617 1.94268 A4 1.88986 0.00060 0.00000 0.00453 0.00453 1.89439 A5 1.91889 -0.00057 0.00000 -0.00378 -0.00379 1.91510 A6 1.92192 -0.00040 0.00000 -0.00168 -0.00168 1.92024 A7 1.95723 -0.00101 0.00000 -0.00923 -0.00923 1.94801 A8 1.93671 0.00042 0.00000 0.00364 0.00362 1.94033 A9 1.78169 0.00052 0.00000 0.00528 0.00525 1.78693 A10 1.91922 0.00032 0.00000 0.00003 0.00003 1.91925 A11 1.93762 -0.00021 0.00000 -0.00318 -0.00317 1.93445 A12 1.92793 -0.00004 0.00000 0.00387 0.00385 1.93178 A13 1.88100 0.00119 0.00000 0.00819 0.00824 1.88924 A14 1.87110 0.00054 0.00000 -0.00333 -0.00346 1.86765 A15 2.05287 -0.00363 0.00000 -0.01844 -0.01850 2.03437 A16 1.86029 -0.00007 0.00000 0.00829 0.00828 1.86857 A17 1.88662 0.00122 0.00000 0.00852 0.00856 1.89519 A18 1.90319 0.00102 0.00000 -0.00075 -0.00091 1.90227 A19 2.20383 -0.00277 0.00000 -0.01277 -0.01280 2.19104 A20 1.96855 0.00231 0.00000 0.00793 0.00787 1.97642 A21 2.03768 0.00027 0.00000 -0.00053 -0.00056 2.03712 A22 1.97162 -0.00144 0.00000 -0.00967 -0.00969 1.96193 A23 1.94555 -0.00061 0.00000 -0.00294 -0.00295 1.94260 A24 1.93119 -0.00062 0.00000 -0.00375 -0.00376 1.92742 A25 1.86497 0.00110 0.00000 0.00657 0.00655 1.87152 A26 1.87509 0.00085 0.00000 0.00371 0.00368 1.87877 A27 1.87062 0.00095 0.00000 0.00745 0.00745 1.87807 A28 1.93037 -0.00080 0.00000 -0.00538 -0.00539 1.92498 A29 1.92906 -0.00062 0.00000 -0.00374 -0.00374 1.92531 A30 1.92443 -0.00047 0.00000 -0.00240 -0.00240 1.92202 A31 1.89434 0.00064 0.00000 0.00304 0.00303 1.89737 A32 1.89282 0.00065 0.00000 0.00387 0.00387 1.89669 A33 1.89184 0.00067 0.00000 0.00502 0.00502 1.89686 A34 1.91932 -0.00401 0.00000 -0.01580 -0.01580 1.90352 A35 1.74167 -0.00106 0.00000 -0.00643 -0.00643 1.73524 A36 1.92610 -0.00240 0.00000 -0.01465 -0.01465 1.91145 D1 1.01246 -0.00024 0.00000 -0.00286 -0.00286 1.00960 D2 -3.11680 -0.00025 0.00000 -0.00684 -0.00685 -3.12365 D3 -1.06251 0.00018 0.00000 0.00213 0.00215 -1.06036 D4 -1.09288 -0.00003 0.00000 0.00067 0.00066 -1.09222 D5 1.06105 -0.00004 0.00000 -0.00332 -0.00333 1.05772 D6 3.11534 0.00039 0.00000 0.00566 0.00566 3.12101 D7 3.10937 -0.00016 0.00000 -0.00152 -0.00152 3.10785 D8 -1.01989 -0.00017 0.00000 -0.00551 -0.00551 -1.02540 D9 1.03441 0.00026 0.00000 0.00347 0.00348 1.03789 D10 2.89702 0.00045 0.00000 0.02679 0.02680 2.92382 D11 0.90039 -0.00031 0.00000 0.01486 0.01489 0.91528 D12 -1.24985 0.00047 0.00000 0.03177 0.03173 -1.21812 D13 0.73330 0.00039 0.00000 0.02864 0.02864 0.76194 D14 -1.26333 -0.00037 0.00000 0.01671 0.01674 -1.24659 D15 2.86961 0.00041 0.00000 0.03361 0.03357 2.90318 D16 -1.40556 0.00037 0.00000 0.02586 0.02588 -1.37968 D17 2.88100 -0.00039 0.00000 0.01394 0.01398 2.89497 D18 0.73075 0.00038 0.00000 0.03084 0.03081 0.76157 D19 -1.17571 0.00052 0.00000 0.00881 0.00881 -1.16690 D20 3.00912 0.00065 0.00000 0.01094 0.01095 3.02007 D21 0.91774 0.00051 0.00000 0.00863 0.00864 0.92637 D22 0.99989 -0.00025 0.00000 -0.00045 -0.00045 0.99944 D23 -1.09847 -0.00012 0.00000 0.00169 0.00169 -1.09678 D24 3.09333 -0.00026 0.00000 -0.00062 -0.00062 3.09271 D25 -3.13872 -0.00033 0.00000 -0.00183 -0.00183 -3.14055 D26 1.04611 -0.00020 0.00000 0.00031 0.00031 1.04641 D27 -1.04528 -0.00034 0.00000 -0.00200 -0.00200 -1.04728 D28 3.13352 -0.00042 0.00000 0.00436 0.00435 3.13787 D29 1.04472 0.00056 0.00000 0.01364 0.01364 1.05836 D30 -1.08909 0.00033 0.00000 0.01311 0.01312 -1.07597 D31 1.33561 -0.00083 0.00000 -0.04059 -0.04057 1.29505 D32 -1.38785 -0.00054 0.00000 -0.02654 -0.02650 -1.41435 D33 -2.81414 -0.00085 0.00000 -0.03583 -0.03585 -2.84999 D34 0.74559 -0.00055 0.00000 -0.02178 -0.02179 0.72380 D35 -0.79829 0.00026 0.00000 -0.02184 -0.02186 -0.82015 D36 2.76143 0.00056 0.00000 -0.00779 -0.00780 2.75364 D37 -1.57770 0.00002 0.00000 0.00475 0.00472 -1.57298 D38 2.60522 0.00006 0.00000 0.00518 0.00515 2.61037 D39 0.52531 -0.00032 0.00000 0.00021 0.00020 0.52551 D40 1.13131 0.00010 0.00000 -0.00818 -0.00816 1.12314 D41 -0.96896 0.00014 0.00000 -0.00776 -0.00774 -0.97670 D42 -3.04887 -0.00024 0.00000 -0.01273 -0.01269 -3.06155 D43 3.04175 -0.00076 0.00000 -0.01760 -0.01765 3.02410 D44 0.27552 0.00035 0.00000 -0.00155 -0.00150 0.27403 D45 -1.63059 0.00172 0.00000 0.17653 0.17653 -1.45406 Item Value Threshold Converged? Maximum Force 0.017701 0.000450 NO RMS Force 0.003573 0.000300 NO Maximum Displacement 0.336465 0.001800 NO RMS Displacement 0.063908 0.001200 NO Predicted change in Energy=-2.113195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029066 -1.755962 -1.301069 2 6 0 0.910048 -1.669003 -0.757445 3 1 0 1.004866 -2.520371 -0.083392 4 1 0 1.728193 -1.703115 -1.475716 5 6 0 0.969846 -0.374661 0.038830 6 6 0 -0.209450 -0.265590 1.041955 7 1 0 0.002089 0.555058 1.730311 8 1 0 -0.213673 -1.185125 1.631265 9 6 0 -1.556285 -0.059194 0.460943 10 6 0 -2.362073 -1.090691 -0.232728 11 1 0 -2.169107 -1.115742 -1.314411 12 1 0 -3.434599 -0.914487 -0.098537 13 1 0 -2.138346 -2.079205 0.165463 14 6 0 2.292690 -0.244516 0.776688 15 1 0 2.368941 -1.006296 1.553999 16 1 0 2.371534 0.736572 1.240518 17 1 0 3.123116 -0.370134 0.082474 18 8 0 0.861650 0.620310 -0.984166 19 8 0 0.898166 1.916135 -0.381021 20 1 0 -0.034238 1.999261 -0.126741 21 8 0 -1.809282 1.258351 0.123821 22 1 0 -2.645612 1.315139 -0.339946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088587 0.000000 3 H 1.770896 1.090030 0.000000 4 H 1.766707 1.089237 1.769089 0.000000 5 C 2.168213 1.520839 2.149474 2.152610 0.000000 6 C 2.782715 2.541787 2.797321 3.487062 1.552062 7 H 3.811961 3.458290 3.708550 4.284552 2.159176 8 H 2.993078 2.683808 2.491540 3.700337 2.143227 9 C 2.883766 3.187280 3.593493 4.152219 2.580512 10 C 2.650822 3.364007 3.660951 4.318606 3.418790 11 H 2.233794 3.177657 3.682729 3.944613 3.497641 12 H 3.708344 4.458633 4.721011 5.401201 4.439529 13 H 2.589259 3.211344 3.183761 4.217231 3.547163 14 C 3.462960 2.508870 2.752771 2.742169 1.520292 15 H 3.803136 2.812530 2.614225 3.174159 2.156887 16 H 4.293632 3.451752 3.772029 3.707275 2.154907 17 H 3.710924 2.700036 3.022914 2.480041 2.153716 18 O 2.557434 2.301021 3.270441 2.528007 1.431152 19 O 3.897504 3.604865 4.447758 3.871210 2.330056 20 H 3.934561 3.840003 4.637746 4.316651 2.582848 21 O 3.779624 4.091550 4.716047 4.882880 3.224516 22 H 4.147496 4.660700 5.301221 5.434151 4.008795 6 7 8 9 10 6 C 0.000000 7 H 1.091809 0.000000 8 H 1.092176 1.756303 0.000000 9 C 1.481263 2.101697 2.107127 0.000000 10 C 2.634272 3.485867 2.845876 1.481370 0.000000 11 H 3.180483 4.095851 3.536318 2.154931 1.099046 12 H 3.481863 4.161138 3.666036 2.138365 1.095156 13 H 2.788920 3.737587 2.579209 2.122863 1.088931 14 C 2.516250 2.606831 2.810143 3.866349 4.837536 15 H 2.731104 2.840933 2.589950 4.183201 5.057865 16 H 2.775831 2.426338 3.244827 4.082738 5.283595 17 H 3.469514 3.648582 3.767907 4.704967 5.541285 18 O 2.457080 2.848068 3.355056 2.897668 3.726201 19 O 2.830476 2.667059 3.860478 3.261159 4.437583 20 H 2.554623 2.352803 3.641854 2.626640 3.870123 21 O 2.392661 2.521209 3.284650 1.383323 2.439405 22 H 3.216091 3.445868 4.006410 1.927912 2.424852 11 12 13 14 15 11 H 0.000000 12 H 1.766444 0.000000 13 H 1.766136 1.762537 0.000000 14 C 5.003935 5.832385 4.834642 0.000000 15 H 5.369695 6.034929 4.836816 1.091025 0.000000 16 H 5.529571 6.183061 5.424331 1.088066 1.770838 17 H 5.524024 6.582758 5.532702 1.089642 1.771685 18 O 3.508336 4.647332 4.196309 2.428252 3.370468 19 O 4.412670 5.183152 5.047949 2.820177 3.801064 20 H 3.958721 4.478077 4.598537 3.356384 4.199229 21 O 2.798982 2.722558 3.353997 4.417128 4.963021 22 H 2.661920 2.377395 3.469053 5.297756 5.841389 16 17 18 19 20 16 H 0.000000 17 H 1.769390 0.000000 18 O 2.691187 2.689411 0.000000 19 O 2.488287 3.223702 1.429783 0.000000 20 H 3.041631 3.953060 1.854534 0.970023 0.000000 21 O 4.358725 5.194441 2.961184 2.831575 1.939719 22 H 5.291915 6.024683 3.633000 3.594613 2.707906 21 22 21 O 0.000000 22 H 0.957994 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.055307 -1.766332 -1.283643 2 6 0 0.887938 -1.686802 -0.746070 3 1 0 0.976325 -2.534245 -0.066221 4 1 0 1.701419 -1.736207 -1.468736 5 6 0 0.968085 -0.387421 0.040146 6 6 0 -0.203948 -0.256552 1.049160 7 1 0 0.021543 0.566535 1.730136 8 1 0 -0.215915 -1.171574 1.645347 9 6 0 -1.551532 -0.038063 0.474338 10 6 0 -2.373809 -1.064771 -0.206974 11 1 0 -2.187454 -1.100188 -1.289527 12 1 0 -3.443318 -0.874516 -0.067969 13 1 0 -2.159796 -2.052962 0.197313 14 6 0 2.296679 -0.267948 0.769427 15 1 0 2.368188 -1.024820 1.551965 16 1 0 2.390131 0.715516 1.225447 17 1 0 3.121467 -0.408821 0.071431 18 8 0 0.866037 0.601188 -0.989628 19 8 0 0.921797 1.900905 -0.396412 20 1 0 -0.008033 1.997273 -0.137428 21 8 0 -1.790460 1.279934 0.128824 22 1 0 -2.628721 1.343475 -0.330561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1736567 1.3463008 1.0517485 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.4952672275 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.4800690052 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.88D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.004901 -0.002492 0.006278 Ang= 0.96 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) = -462.035654064 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001193912 -0.000260261 -0.000046442 2 6 0.000156673 -0.001250728 0.000220149 3 1 -0.000075255 -0.000238832 -0.000301314 4 1 -0.000030212 -0.000126607 0.000033686 5 6 0.000580081 -0.000636764 -0.003338908 6 6 -0.000316461 -0.001867561 0.000746256 7 1 -0.000080989 -0.000309932 0.000594795 8 1 0.000226740 0.000546078 0.000596992 9 6 -0.001092264 0.003063663 -0.000160436 10 6 -0.000752919 -0.000994931 0.000087320 11 1 -0.000356831 0.000134703 0.000015766 12 1 -0.000055367 -0.000099984 -0.000052572 13 1 -0.000152669 0.000078450 -0.000239288 14 6 0.000802041 -0.000410778 0.000501332 15 1 0.000100368 0.000029947 -0.000108897 16 1 0.000262679 -0.000288783 0.000046156 17 1 0.000141584 0.000052976 0.000162399 18 8 0.002012794 0.003825330 0.004145089 19 8 -0.003367912 -0.004761640 -0.001626802 20 1 0.000162196 0.005281744 -0.002791685 21 8 -0.000217452 -0.003209558 0.002013974 22 1 0.000859262 0.001443468 -0.000497572 ------------------------------------------------------------------- Cartesian Forces: Max 0.005281744 RMS 0.001556651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014316986 RMS 0.002100485 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.56D-04 DEPred=-2.11D-03 R= 4.05D-01 Trust test= 4.05D-01 RLast= 2.32D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00327 0.00338 0.00809 0.00871 Eigenvalues --- 0.00968 0.01152 0.01317 0.01747 0.03796 Eigenvalues --- 0.04196 0.05462 0.05537 0.05632 0.05654 Eigenvalues --- 0.05698 0.05719 0.06909 0.07126 0.07317 Eigenvalues --- 0.09961 0.13195 0.15231 0.15792 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16454 0.16864 Eigenvalues --- 0.21447 0.22301 0.23442 0.24131 0.26953 Eigenvalues --- 0.29167 0.30252 0.33004 0.33196 0.33365 Eigenvalues --- 0.33636 0.33938 0.33993 0.34067 0.34151 Eigenvalues --- 0.34201 0.34245 0.34303 0.34386 0.35354 Eigenvalues --- 0.36395 0.41243 0.45256 0.50455 0.52761 RFO step: Lambda=-3.89094829D-03 EMin= 2.37884849D-03 Quartic linear search produced a step of -0.36355. Iteration 1 RMS(Cart)= 0.08324142 RMS(Int)= 0.02500841 Iteration 2 RMS(Cart)= 0.03357188 RMS(Int)= 0.00595110 Iteration 3 RMS(Cart)= 0.00883275 RMS(Int)= 0.00022813 Iteration 4 RMS(Cart)= 0.00025271 RMS(Int)= 0.00002211 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 -0.00099 0.00344 -0.01570 -0.01227 2.04487 R2 2.05986 -0.00001 0.00407 -0.01637 -0.01230 2.04756 R3 2.05836 -0.00004 0.00401 -0.01619 -0.01218 2.04618 R4 2.87397 0.00160 0.00849 -0.03045 -0.02195 2.85202 R5 2.93297 0.00340 0.01182 -0.03877 -0.02695 2.90602 R6 2.87294 0.00138 0.00830 -0.03018 -0.02188 2.85105 R7 2.70449 0.00331 0.00956 -0.03280 -0.02324 2.68125 R8 2.06322 0.00013 0.00377 -0.01488 -0.01111 2.05211 R9 2.06391 -0.00014 0.00393 -0.01604 -0.01212 2.05180 R10 2.79918 0.00121 0.00779 -0.02886 -0.02107 2.77811 R11 2.79938 0.00142 0.00732 -0.02656 -0.01924 2.78014 R12 2.61410 -0.00217 0.00821 -0.03615 -0.02794 2.58616 R13 2.07690 -0.00008 0.00474 -0.01919 -0.01446 2.06244 R14 2.06955 0.00003 0.00444 -0.01775 -0.01332 2.05623 R15 2.05778 -0.00019 0.00401 -0.01649 -0.01248 2.04531 R16 2.06174 -0.00009 0.00412 -0.01673 -0.01261 2.04913 R17 2.05615 -0.00022 0.00380 -0.01570 -0.01190 2.04425 R18 2.05912 0.00000 0.00409 -0.01643 -0.01234 2.04678 R19 2.70190 -0.00148 0.01690 -0.07053 -0.05363 2.64827 R20 1.83308 -0.00044 0.00758 -0.03107 -0.02349 1.80958 R21 1.81035 -0.00042 0.00834 -0.03413 -0.02578 1.78456 A1 1.89807 -0.00043 -0.00088 0.00303 0.00215 1.90022 A2 1.89249 -0.00046 -0.00187 0.00484 0.00296 1.89545 A3 1.94268 0.00077 0.00224 -0.00552 -0.00327 1.93941 A4 1.89439 -0.00025 -0.00165 0.00500 0.00335 1.89774 A5 1.91510 0.00045 0.00138 -0.00326 -0.00188 1.91321 A6 1.92024 -0.00013 0.00061 -0.00366 -0.00305 1.91719 A7 1.94801 0.00102 0.00335 -0.01044 -0.00718 1.94083 A8 1.94033 -0.00054 -0.00132 -0.00499 -0.00638 1.93395 A9 1.78693 -0.00100 -0.00191 0.00483 0.00298 1.78991 A10 1.91925 -0.00150 -0.00001 -0.00744 -0.00756 1.91169 A11 1.93445 0.00187 0.00115 0.01273 0.01391 1.94836 A12 1.93178 0.00027 -0.00140 0.00649 0.00512 1.93690 A13 1.88924 -0.00079 -0.00300 0.00696 0.00394 1.89318 A14 1.86765 -0.00124 0.00126 -0.00413 -0.00282 1.86483 A15 2.03437 0.00409 0.00672 -0.01278 -0.00604 2.02834 A16 1.86857 0.00004 -0.00301 0.00467 0.00167 1.87023 A17 1.89519 -0.00209 -0.00311 0.00097 -0.00216 1.89303 A18 1.90227 -0.00026 0.00033 0.00561 0.00599 1.90826 A19 2.19104 0.00229 0.00465 -0.01067 -0.00601 2.18503 A20 1.97642 -0.00327 -0.00286 0.00419 0.00135 1.97777 A21 2.03712 0.00121 0.00020 0.00450 0.00471 2.04183 A22 1.96193 0.00010 0.00352 -0.01367 -0.01016 1.95177 A23 1.94260 0.00003 0.00107 -0.00454 -0.00348 1.93912 A24 1.92742 0.00033 0.00137 -0.00379 -0.00243 1.92500 A25 1.87152 -0.00025 -0.00238 0.00781 0.00541 1.87693 A26 1.87877 -0.00008 -0.00134 0.00563 0.00428 1.88305 A27 1.87807 -0.00016 -0.00271 0.01014 0.00743 1.88550 A28 1.92498 -0.00003 0.00196 -0.00806 -0.00611 1.91887 A29 1.92531 0.00043 0.00136 -0.00351 -0.00215 1.92316 A30 1.92202 0.00022 0.00087 -0.00267 -0.00179 1.92023 A31 1.89737 -0.00019 -0.00110 0.00377 0.00266 1.90003 A32 1.89669 -0.00017 -0.00141 0.00454 0.00313 1.89982 A33 1.89686 -0.00028 -0.00182 0.00633 0.00451 1.90137 A34 1.90352 0.01432 0.00574 0.01483 0.02057 1.92409 A35 1.73524 0.00685 0.00234 0.01870 0.02104 1.75628 A36 1.91145 0.00285 0.00533 -0.00960 -0.00427 1.90718 D1 1.00960 0.00148 0.00104 0.01994 0.02096 1.03057 D2 -3.12365 -0.00012 0.00249 -0.00087 0.00163 -3.12201 D3 -1.06036 -0.00061 -0.00078 0.00712 0.00633 -1.05403 D4 -1.09222 0.00122 -0.00024 0.02187 0.02162 -1.07060 D5 1.05772 -0.00038 0.00121 0.00107 0.00229 1.06001 D6 3.12101 -0.00088 -0.00206 0.00905 0.00699 3.12800 D7 3.10785 0.00133 0.00055 0.02000 0.02055 3.12839 D8 -1.02540 -0.00027 0.00200 -0.00080 0.00122 -1.02418 D9 1.03789 -0.00077 -0.00127 0.00718 0.00591 1.04380 D10 2.92382 -0.00131 -0.00974 -0.05126 -0.06098 2.86284 D11 0.91528 -0.00034 -0.00541 -0.05802 -0.06342 0.85186 D12 -1.21812 -0.00180 -0.01153 -0.05347 -0.06497 -1.28309 D13 0.76194 -0.00025 -0.01041 -0.03214 -0.04258 0.71937 D14 -1.24659 0.00071 -0.00608 -0.03891 -0.04502 -1.29161 D15 2.90318 -0.00075 -0.01220 -0.03435 -0.04656 2.85662 D16 -1.37968 -0.00082 -0.00941 -0.04387 -0.05328 -1.43296 D17 2.89497 0.00014 -0.00508 -0.05063 -0.05572 2.83925 D18 0.76157 -0.00132 -0.01120 -0.04607 -0.05727 0.70429 D19 -1.16690 -0.00034 -0.00320 0.01497 0.01175 -1.15515 D20 3.02007 -0.00037 -0.00398 0.01771 0.01371 3.03378 D21 0.92637 -0.00043 -0.00314 0.01378 0.01063 0.93700 D22 0.99944 -0.00048 0.00016 -0.00722 -0.00704 0.99240 D23 -1.09678 -0.00051 -0.00061 -0.00448 -0.00508 -1.10186 D24 3.09271 -0.00057 0.00023 -0.00841 -0.00816 3.08455 D25 -3.14055 0.00103 0.00066 0.00818 0.00884 -3.13171 D26 1.04641 0.00101 -0.00011 0.01092 0.01081 1.05722 D27 -1.04728 0.00094 0.00073 0.00699 0.00772 -1.03956 D28 3.13787 -0.00034 -0.00158 -0.04185 -0.04341 3.09446 D29 1.05836 -0.00184 -0.00496 -0.03828 -0.04323 1.01513 D30 -1.07597 -0.00139 -0.00477 -0.04204 -0.04684 -1.12282 D31 1.29505 0.00037 0.01475 -0.05075 -0.03602 1.25903 D32 -1.41435 -0.00033 0.00963 -0.04714 -0.03753 -1.45188 D33 -2.84999 0.00057 0.01303 -0.04988 -0.03683 -2.88682 D34 0.72380 -0.00013 0.00792 -0.04628 -0.03835 0.68545 D35 -0.82015 -0.00067 0.00795 -0.04073 -0.03277 -0.85292 D36 2.75364 -0.00138 0.00283 -0.03712 -0.03428 2.71935 D37 -1.57298 -0.00015 -0.00172 -0.00798 -0.00968 -1.58266 D38 2.61037 0.00007 -0.00187 -0.00534 -0.00721 2.60316 D39 0.52551 0.00004 -0.00007 -0.01262 -0.01267 0.51284 D40 1.12314 -0.00039 0.00297 -0.01193 -0.00897 1.11417 D41 -0.97670 -0.00016 0.00281 -0.00930 -0.00650 -0.98320 D42 -3.06155 -0.00019 0.00461 -0.01657 -0.01196 -3.07352 D43 3.02410 -0.00003 0.00642 -0.03368 -0.02724 2.99686 D44 0.27403 -0.00108 0.00055 -0.02637 -0.02585 0.24818 D45 -1.45406 -0.00840 -0.06418 -0.38351 -0.44768 -1.90174 Item Value Threshold Converged? Maximum Force 0.014317 0.000450 NO RMS Force 0.002100 0.000300 NO Maximum Displacement 0.798266 0.001800 NO RMS Displacement 0.108965 0.001200 NO Predicted change in Energy=-2.866297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.013076 -1.785657 -1.261134 2 6 0 0.919451 -1.684065 -0.721687 3 1 0 1.024624 -2.521816 -0.042616 4 1 0 1.734846 -1.709082 -1.433686 5 6 0 0.959006 -0.392122 0.057460 6 6 0 -0.198798 -0.315626 1.066649 7 1 0 0.022159 0.468201 1.785003 8 1 0 -0.205168 -1.255589 1.610076 9 6 0 -1.534772 -0.069128 0.504824 10 6 0 -2.325419 -1.044655 -0.261737 11 1 0 -2.129869 -0.973271 -1.333097 12 1 0 -3.391851 -0.888876 -0.111945 13 1 0 -2.086484 -2.052124 0.053466 14 6 0 2.272620 -0.244888 0.784750 15 1 0 2.357883 -1.006256 1.552127 16 1 0 2.334340 0.729546 1.250473 17 1 0 3.095791 -0.355016 0.089489 18 8 0 0.830157 0.586678 -0.961610 19 8 0 0.786322 1.869467 -0.399064 20 1 0 -0.131689 2.096850 -0.549165 21 8 0 -1.789150 1.255496 0.273402 22 1 0 -2.601513 1.338669 -0.200884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082096 0.000000 3 H 1.761685 1.083524 0.000000 4 H 1.758086 1.082792 1.760689 0.000000 5 C 2.150715 1.509222 2.133054 2.135375 0.000000 6 C 2.759358 2.514210 2.755812 3.454327 1.537799 7 H 3.789469 3.423577 3.644905 4.246625 2.145284 8 H 2.926042 2.624019 2.418080 3.637829 2.124028 9 C 2.894933 3.183639 3.586903 4.139767 2.554092 10 C 2.625798 3.339099 3.667807 4.277930 3.363798 11 H 2.268472 3.190205 3.743548 3.935424 3.436937 12 H 3.679807 4.426222 4.709198 5.357496 4.382399 13 H 2.469453 3.126016 3.147829 4.114834 3.468520 14 C 3.432786 2.484280 2.725148 2.711923 1.508711 15 H 3.760765 2.774660 2.572490 3.130051 2.137299 16 H 4.259669 3.422988 3.736147 3.675733 2.138449 17 H 3.679127 2.675973 3.000368 2.450659 2.137347 18 O 2.535494 2.285128 3.247322 2.512336 1.418856 19 O 3.839549 3.570630 4.412166 3.843976 2.313659 20 H 3.949030 3.928102 4.788082 4.330295 2.784348 21 O 3.841595 4.119192 4.720728 4.911356 3.211485 22 H 4.193513 4.669620 5.298798 5.441746 3.967326 6 7 8 9 10 6 C 0.000000 7 H 1.085929 0.000000 8 H 1.085764 1.747492 0.000000 9 C 1.470113 2.086053 2.096930 0.000000 10 C 2.611246 3.462514 2.836131 1.471187 0.000000 11 H 3.149652 4.053593 3.527952 2.132971 1.091397 12 H 3.451563 4.134675 3.640712 2.121588 1.088109 13 H 2.757774 3.714382 2.568433 2.107222 1.082330 14 C 2.488449 2.563898 2.800377 3.821712 4.782962 15 H 2.692448 2.771978 2.575802 4.138576 5.022439 16 H 2.746446 2.387510 3.243329 4.020435 5.210367 17 H 3.436672 3.605505 3.744269 4.657934 5.476174 18 O 2.446781 2.865446 3.328575 2.858915 3.620598 19 O 2.809521 2.705114 3.845214 3.156366 4.265431 20 H 2.904377 2.850353 3.988304 2.787651 3.842411 21 O 2.372105 2.487089 3.255955 1.368537 2.421705 22 H 3.180624 3.403692 3.968907 1.902066 2.400035 11 12 13 14 15 11 H 0.000000 12 H 1.758105 0.000000 13 H 1.757374 1.756272 0.000000 14 C 4.939405 5.771050 4.775213 0.000000 15 H 5.335309 5.986848 4.805436 1.084352 0.000000 16 H 5.431720 6.104485 5.358563 1.081772 1.761976 17 H 5.451011 6.512687 5.453205 1.083110 1.762933 18 O 3.366481 4.552421 4.062074 2.412877 3.345185 19 O 4.178247 5.014781 4.882282 2.842709 3.814018 20 H 3.746054 4.442340 4.625838 3.611616 4.499185 21 O 2.768453 2.704714 3.328233 4.360115 4.893724 22 H 2.617140 2.365271 3.439103 5.218840 5.759108 16 17 18 19 20 16 H 0.000000 17 H 1.761808 0.000000 18 O 2.678860 2.669213 0.000000 19 O 2.533130 3.243556 1.401402 0.000000 20 H 3.345073 4.103189 1.837357 0.957590 0.000000 21 O 4.270182 5.146865 2.972093 2.731708 2.032651 22 H 5.180744 5.950812 3.594517 3.434887 2.606946 21 22 21 O 0.000000 22 H 0.944351 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.068467 -1.785600 -1.263164 2 6 0 0.995330 -1.643820 -0.723020 3 1 0 1.130958 -2.470997 -0.036429 4 1 0 1.812552 -1.643932 -1.433362 5 6 0 0.984003 -0.344563 0.044804 6 6 0 -0.177955 -0.303478 1.051279 7 1 0 0.011482 0.494440 1.763095 8 1 0 -0.149611 -1.238225 1.602938 9 6 0 -1.521192 -0.113015 0.485001 10 6 0 -2.272497 -1.124630 -0.274318 11 1 0 -2.077601 -1.055186 -1.345925 12 1 0 -3.344399 -1.008332 -0.127745 13 1 0 -1.995983 -2.119468 0.050143 14 6 0 2.289547 -0.141005 0.773041 15 1 0 2.402187 -0.891848 1.547229 16 1 0 2.313118 0.839098 1.230284 17 1 0 3.117750 -0.225721 0.080199 18 8 0 0.820039 0.619687 -0.983054 19 8 0 0.726179 1.904728 -0.431886 20 1 0 -0.199521 2.095621 -0.585567 21 8 0 -1.825399 1.198877 0.241501 22 1 0 -2.639362 1.246872 -0.234901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1924009 1.3782925 1.0820862 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 523.1013198423 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 523.0860242313 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.82D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.002414 -0.001014 -0.026387 Ang= -3.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.032366371 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 -0.002382840 -0.001270619 -0.002536107 2 6 0.000500904 -0.002200109 -0.001906594 3 1 0.000571275 -0.003696333 0.001914215 4 1 0.003031393 -0.001052151 -0.003326584 5 6 -0.000793157 -0.001367474 0.001142064 6 6 -0.000470797 0.000565510 0.003375562 7 1 0.000392082 0.002723567 0.002233990 8 1 -0.000092047 -0.003393109 0.003027262 9 6 -0.000080010 -0.000869035 0.004448498 10 6 -0.001213016 -0.000851080 0.000277443 11 1 0.000025590 -0.000471076 -0.005527074 12 1 -0.004879980 -0.000222375 -0.000003111 13 1 -0.000023344 -0.004154289 0.000686662 14 6 0.002591144 0.000882741 0.000014389 15 1 0.001083990 -0.002523814 0.003333366 16 1 0.001100510 0.003850342 0.002352486 17 1 0.004187186 -0.000265403 -0.002119817 18 8 0.000397814 -0.008015567 -0.011056748 19 8 0.011354032 0.012729866 0.002567892 20 1 -0.007591512 0.000881932 0.004796385 21 8 0.005945642 0.006457498 0.002811689 22 1 -0.013654860 0.002260977 -0.006505869 ------------------------------------------------------------------- Cartesian Forces: Max 0.013654860 RMS 0.004192235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015298900 RMS 0.004526397 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.29D-03 DEPred=-2.87D-03 R=-1.15D+00 Trust test=-1.15D+00 RLast= 5.07D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72910. Iteration 1 RMS(Cart)= 0.06154444 RMS(Int)= 0.01379736 Iteration 2 RMS(Cart)= 0.02353650 RMS(Int)= 0.00164899 Iteration 3 RMS(Cart)= 0.00160626 RMS(Int)= 0.00000453 Iteration 4 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000392 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04487 0.00344 0.00894 0.00000 0.00894 2.05381 R2 2.04756 0.00411 0.00896 0.00000 0.00896 2.05653 R3 2.04618 0.00449 0.00888 0.00000 0.00888 2.05506 R4 2.85202 0.01001 0.01601 0.00000 0.01601 2.86802 R5 2.90602 0.01384 0.01965 0.00000 0.01965 2.92567 R6 2.85105 0.00972 0.01596 0.00000 0.01596 2.86701 R7 2.68125 0.00613 0.01694 0.00000 0.01694 2.69819 R8 2.05211 0.00352 0.00810 0.00000 0.00810 2.06021 R9 2.05180 0.00445 0.00883 0.00000 0.00883 2.06063 R10 2.77811 0.01443 0.01536 0.00000 0.01536 2.79347 R11 2.78014 0.00943 0.01403 0.00000 0.01403 2.79417 R12 2.58616 0.01050 0.02037 0.00000 0.02037 2.60653 R13 2.06244 0.00540 0.01054 0.00000 0.01054 2.07298 R14 2.05623 0.00475 0.00971 0.00000 0.00971 2.06594 R15 2.04531 0.00406 0.00910 0.00000 0.00910 2.05440 R16 2.04913 0.00422 0.00919 0.00000 0.00919 2.05832 R17 2.04425 0.00454 0.00867 0.00000 0.00867 2.05293 R18 2.04678 0.00457 0.00900 0.00000 0.00900 2.05578 R19 2.64827 0.01530 0.03910 0.00000 0.03910 2.68737 R20 1.80958 0.00674 0.01713 0.00000 0.01713 1.82671 R21 1.78456 0.01521 0.01880 0.00000 0.01880 1.80336 A1 1.90022 -0.00092 -0.00157 0.00000 -0.00157 1.89865 A2 1.89545 -0.00137 -0.00216 0.00000 -0.00216 1.89329 A3 1.93941 0.00150 0.00239 0.00000 0.00239 1.94179 A4 1.89774 -0.00100 -0.00244 0.00000 -0.00244 1.89530 A5 1.91321 0.00071 0.00137 0.00000 0.00137 1.91459 A6 1.91719 0.00098 0.00222 0.00000 0.00222 1.91942 A7 1.94083 -0.00028 0.00523 0.00000 0.00525 1.94608 A8 1.93395 -0.00112 0.00465 0.00000 0.00467 1.93862 A9 1.78991 0.00190 -0.00217 0.00000 -0.00218 1.78773 A10 1.91169 0.00201 0.00551 0.00000 0.00553 1.91722 A11 1.94836 -0.00042 -0.01014 0.00000 -0.01015 1.93821 A12 1.93690 -0.00222 -0.00374 0.00000 -0.00374 1.93316 A13 1.89318 -0.00227 -0.00287 0.00000 -0.00287 1.89031 A14 1.86483 -0.00165 0.00206 0.00000 0.00205 1.86688 A15 2.02834 0.00781 0.00440 0.00000 0.00440 2.03274 A16 1.87023 0.00070 -0.00121 0.00000 -0.00122 1.86902 A17 1.89303 -0.00101 0.00157 0.00000 0.00157 1.89460 A18 1.90826 -0.00400 -0.00437 0.00000 -0.00437 1.90390 A19 2.18503 -0.00229 0.00438 0.00000 0.00438 2.18941 A20 1.97777 0.00805 -0.00098 0.00000 -0.00098 1.97679 A21 2.04183 -0.00542 -0.00344 0.00000 -0.00344 2.03839 A22 1.95177 0.00138 0.00741 0.00000 0.00741 1.95918 A23 1.93912 0.00101 0.00254 0.00000 0.00254 1.94166 A24 1.92500 0.00098 0.00177 0.00000 0.00177 1.92677 A25 1.87693 -0.00128 -0.00395 0.00000 -0.00394 1.87299 A26 1.88305 -0.00103 -0.00312 0.00000 -0.00312 1.87994 A27 1.88550 -0.00124 -0.00542 0.00000 -0.00542 1.88008 A28 1.91887 0.00087 0.00445 0.00000 0.00446 1.92333 A29 1.92316 0.00090 0.00157 0.00000 0.00157 1.92473 A30 1.92023 0.00122 0.00131 0.00000 0.00131 1.92154 A31 1.90003 -0.00102 -0.00194 0.00000 -0.00194 1.89809 A32 1.89982 -0.00097 -0.00228 0.00000 -0.00228 1.89754 A33 1.90137 -0.00105 -0.00329 0.00000 -0.00329 1.89808 A34 1.92409 -0.00718 -0.01500 0.00000 -0.01500 1.90909 A35 1.75628 0.00318 -0.01534 0.00000 -0.01534 1.74094 A36 1.90718 0.00152 0.00311 0.00000 0.00311 1.91029 D1 1.03057 -0.00022 -0.01528 0.00000 -0.01528 1.01528 D2 -3.12201 0.00138 -0.00119 0.00000 -0.00119 -3.12321 D3 -1.05403 -0.00067 -0.00462 0.00000 -0.00462 -1.05864 D4 -1.07060 -0.00050 -0.01576 0.00000 -0.01576 -1.08636 D5 1.06001 0.00110 -0.00167 0.00000 -0.00167 1.05833 D6 3.12800 -0.00095 -0.00510 0.00000 -0.00510 3.12290 D7 3.12839 -0.00032 -0.01498 0.00000 -0.01498 3.11342 D8 -1.02418 0.00128 -0.00089 0.00000 -0.00089 -1.02507 D9 1.04380 -0.00077 -0.00431 0.00000 -0.00431 1.03949 D10 2.86284 -0.00039 0.04446 0.00000 0.04446 2.90729 D11 0.85186 0.00076 0.04624 0.00000 0.04623 0.89810 D12 -1.28309 0.00201 0.04737 0.00000 0.04737 -1.23573 D13 0.71937 -0.00017 0.03104 0.00000 0.03105 0.75041 D14 -1.29161 0.00098 0.03282 0.00000 0.03282 -1.25878 D15 2.85662 0.00223 0.03395 0.00000 0.03396 2.89057 D16 -1.43296 0.00153 0.03885 0.00000 0.03885 -1.39411 D17 2.83925 0.00267 0.04063 0.00000 0.04063 2.87988 D18 0.70429 0.00392 0.04176 0.00000 0.04176 0.74605 D19 -1.15515 -0.00006 -0.00856 0.00000 -0.00856 -1.16371 D20 3.03378 0.00008 -0.01000 0.00000 -0.00999 3.02379 D21 0.93700 0.00004 -0.00775 0.00000 -0.00775 0.92926 D22 0.99240 0.00021 0.00513 0.00000 0.00513 0.99753 D23 -1.10186 0.00036 0.00370 0.00000 0.00370 -1.09816 D24 3.08455 0.00032 0.00595 0.00000 0.00595 3.09050 D25 -3.13171 -0.00044 -0.00645 0.00000 -0.00644 -3.13816 D26 1.05722 -0.00029 -0.00788 0.00000 -0.00788 1.04934 D27 -1.03956 -0.00033 -0.00563 0.00000 -0.00563 -1.04519 D28 3.09446 0.00595 0.03165 0.00000 0.03165 3.12610 D29 1.01513 0.00538 0.03152 0.00000 0.03151 1.04665 D30 -1.12282 0.00467 0.03415 0.00000 0.03416 -1.08866 D31 1.25903 -0.00040 0.02626 0.00000 0.02626 1.28529 D32 -1.45188 -0.00024 0.02737 0.00000 0.02737 -1.42452 D33 -2.88682 0.00134 0.02685 0.00000 0.02685 -2.85997 D34 0.68545 0.00149 0.02796 0.00000 0.02796 0.71341 D35 -0.85292 -0.00058 0.02389 0.00000 0.02389 -0.82903 D36 2.71935 -0.00043 0.02499 0.00000 0.02499 2.74435 D37 -1.58266 -0.00147 0.00706 0.00000 0.00706 -1.57560 D38 2.60316 -0.00146 0.00526 0.00000 0.00526 2.60841 D39 0.51284 -0.00120 0.00924 0.00000 0.00924 0.52208 D40 1.11417 0.00134 0.00654 0.00000 0.00654 1.12071 D41 -0.98320 0.00135 0.00474 0.00000 0.00474 -0.97846 D42 -3.07352 0.00161 0.00872 0.00000 0.00872 -3.06480 D43 2.99686 0.00128 0.01986 0.00000 0.01986 3.01672 D44 0.24818 0.00094 0.01884 0.00000 0.01885 0.26702 D45 -1.90174 0.01021 0.32641 0.00000 0.32641 -1.57534 Item Value Threshold Converged? Maximum Force 0.015299 0.000450 NO RMS Force 0.004526 0.000300 NO Maximum Displacement 0.579714 0.001800 NO RMS Displacement 0.078808 0.001200 NO Predicted change in Energy=-1.466093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024790 -1.764844 -1.289271 2 6 0 0.912741 -1.674025 -0.747068 3 1 0 1.010196 -2.521399 -0.071208 4 1 0 1.729956 -1.706419 -1.463829 5 6 0 0.967821 -0.379882 0.043849 6 6 0 -0.205452 -0.278680 1.048889 7 1 0 0.009042 0.532378 1.745128 8 1 0 -0.210465 -1.203687 1.626292 9 6 0 -1.549392 -0.061102 0.472967 10 6 0 -2.351552 -1.078056 -0.240219 11 1 0 -2.158076 -1.077421 -1.319996 12 1 0 -3.422352 -0.906836 -0.101436 13 1 0 -2.123931 -2.072304 0.136000 14 6 0 2.288433 -0.245249 0.778436 15 1 0 2.366997 -1.006551 1.553446 16 1 0 2.363143 0.734287 1.242234 17 1 0 3.116695 -0.367374 0.083789 18 8 0 0.854151 0.610235 -0.978608 19 8 0 0.869281 1.903395 -0.387117 20 1 0 -0.078284 2.028278 -0.242394 21 8 0 -1.802400 1.259130 0.163951 22 1 0 -2.632353 1.322858 -0.302741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086829 0.000000 3 H 1.768403 1.088268 0.000000 4 H 1.764375 1.087491 1.766817 0.000000 5 C 2.163471 1.517692 2.145024 2.147939 0.000000 6 C 2.776385 2.534325 2.786074 3.478217 1.548198 7 H 3.806041 3.449047 3.691469 4.274478 2.155418 8 H 2.974875 2.667517 2.471414 3.683317 2.138022 9 C 2.886630 3.186237 3.591752 4.148780 2.573349 10 C 2.643106 3.356737 3.662398 4.307061 3.403877 11 H 2.241518 3.180268 3.698986 3.941209 3.481073 12 H 3.700075 4.449545 4.717543 5.389038 4.424072 13 H 2.555841 3.187446 3.172913 4.188768 3.525864 14 C 3.454791 2.502218 2.745295 2.733984 1.517155 15 H 3.791661 2.802275 2.602917 3.162212 2.151578 16 H 4.284437 3.443974 3.762325 3.698750 2.150447 17 H 3.702316 2.693525 3.016817 2.472086 2.149281 18 O 2.551481 2.296713 3.264179 2.523759 1.427821 19 O 3.881910 3.595746 4.438295 3.864043 2.325682 20 H 3.935300 3.865731 4.681203 4.325459 2.641119 21 O 3.796863 4.099432 4.717881 4.890980 3.221011 22 H 4.160112 4.663307 5.300952 5.436395 3.997588 6 7 8 9 10 6 C 0.000000 7 H 1.090216 0.000000 8 H 1.090439 1.753917 0.000000 9 C 1.478243 2.097457 2.104373 0.000000 10 C 2.628031 3.479584 2.843220 1.478612 0.000000 11 H 3.172120 4.084463 3.534084 2.148981 1.096974 12 H 3.473654 4.153986 3.659151 2.133819 1.093247 13 H 2.780470 3.731385 2.576202 2.118626 1.087143 14 C 2.508729 2.595153 2.807482 3.854364 4.822933 15 H 2.720637 2.822232 2.586016 4.171260 5.048470 16 H 2.767881 2.415670 3.244488 4.065999 5.264086 17 H 3.460627 3.636908 3.761479 4.692294 5.523746 18 O 2.454317 2.852895 3.348018 2.887003 3.697578 19 O 2.824644 2.676969 3.856633 3.232487 4.391400 20 H 2.646816 2.489093 3.735647 2.653565 3.849294 21 O 2.387094 2.511894 3.276914 1.379317 2.434617 22 H 3.206505 3.434471 3.996266 1.920904 2.418087 11 12 13 14 15 11 H 0.000000 12 H 1.764194 0.000000 13 H 1.763770 1.760848 0.000000 14 C 4.986720 5.815921 4.818694 0.000000 15 H 5.360782 6.022054 4.828397 1.089217 0.000000 16 H 5.503520 6.162036 5.406898 1.086361 1.768441 17 H 5.504361 6.563875 5.511232 1.087872 1.769318 18 O 3.469618 4.621625 4.160210 2.424092 3.363629 19 O 4.349761 5.137813 5.003914 2.826512 3.804828 20 H 3.890004 4.451691 4.598111 3.436913 4.291227 21 O 2.790712 2.717735 3.347031 4.401779 4.944480 22 H 2.649733 2.374059 3.460940 5.276555 5.819371 16 17 18 19 20 16 H 0.000000 17 H 1.767340 0.000000 18 O 2.687859 2.683936 0.000000 19 O 2.500644 3.229398 1.422094 0.000000 20 H 3.136734 4.006674 1.849944 0.966655 0.000000 21 O 4.334732 5.181644 2.963742 2.802968 1.931134 22 H 5.261972 6.004818 3.622201 3.550435 2.650383 21 22 21 O 0.000000 22 H 0.954298 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021594 -1.772969 -1.277319 2 6 0 0.917691 -1.676116 -0.739212 3 1 0 1.019293 -2.518082 -0.057232 4 1 0 1.732392 -1.712371 -1.458646 5 6 0 0.972984 -0.375834 0.041557 6 6 0 -0.196877 -0.269273 1.050015 7 1 0 0.018468 0.547531 1.739238 8 1 0 -0.197939 -1.189830 1.634506 9 6 0 -1.543315 -0.058812 0.477292 10 6 0 -2.345964 -1.082813 -0.225181 11 1 0 -2.156368 -1.090075 -1.305622 12 1 0 -3.416604 -0.912677 -0.083854 13 1 0 -2.114976 -2.073687 0.157826 14 6 0 2.295948 -0.232924 0.770324 15 1 0 2.378839 -0.988098 1.550859 16 1 0 2.370334 0.750289 1.226328 17 1 0 3.121957 -0.358716 0.073652 18 8 0 0.853634 0.606179 -0.988044 19 8 0 0.868262 1.903867 -0.406541 20 1 0 -0.079030 2.027959 -0.259364 21 8 0 -1.800110 1.258501 0.159078 22 1 0 -2.631861 1.316983 -0.305093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1782058 1.3556205 1.0597435 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.7673326784 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.7520925680 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.87D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "c5t-oh-avtz-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000516 -0.000281 -0.007308 Ang= -0.84 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.001897 0.000715 0.019077 Ang= 2.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.036333308 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000239552 -0.000528737 -0.000723425 2 6 0.000250304 -0.001495039 -0.000307769 3 1 0.000088326 -0.001182651 0.000282234 4 1 0.000778581 -0.000381367 -0.000870339 5 6 0.000170323 -0.000827179 -0.002057090 6 6 -0.000243303 -0.001143002 0.001569721 7 1 0.000073202 0.000608208 0.000801072 8 1 0.000085080 -0.000531987 0.001249255 9 6 -0.000473271 0.001500480 0.001373336 10 6 -0.000935567 -0.000827981 0.000077877 11 1 -0.000260855 -0.000107436 -0.001425285 12 1 -0.001361435 -0.000141344 -0.000045583 13 1 -0.000104337 -0.000998898 0.000087528 14 6 0.001208618 -0.000065150 0.000357373 15 1 0.000368869 -0.000655148 0.000821896 16 1 0.000456247 0.000833820 0.000640416 17 1 0.001220988 -0.000064835 -0.000451501 18 8 0.001399668 0.001153013 0.000386622 19 8 0.000596513 -0.000086055 -0.001671663 20 1 -0.002185061 0.003292084 0.000401760 21 8 0.001525812 -0.000011621 0.001675828 22 1 -0.002898256 0.001660826 -0.002172263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292084 RMS 0.001087468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007386151 RMS 0.001642608 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00327 0.00338 0.00868 0.00873 Eigenvalues --- 0.01028 0.01286 0.01739 0.03128 0.03866 Eigenvalues --- 0.04616 0.05460 0.05544 0.05643 0.05662 Eigenvalues --- 0.05705 0.05826 0.06978 0.07151 0.07326 Eigenvalues --- 0.09944 0.13273 0.15522 0.15851 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16283 0.17117 Eigenvalues --- 0.22164 0.23356 0.23967 0.26591 0.29151 Eigenvalues --- 0.29667 0.30034 0.33013 0.33252 0.33476 Eigenvalues --- 0.33689 0.33958 0.34001 0.34065 0.34152 Eigenvalues --- 0.34200 0.34243 0.34322 0.34383 0.35796 Eigenvalues --- 0.36477 0.40722 0.46337 0.51289 0.53569 RFO step: Lambda=-8.98983013D-04 EMin= 2.43056577D-03 Quartic linear search produced a step of 0.04919. Iteration 1 RMS(Cart)= 0.03633751 RMS(Int)= 0.00046780 Iteration 2 RMS(Cart)= 0.00052899 RMS(Int)= 0.00001922 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05381 0.00020 -0.00016 0.00044 0.00027 2.05408 R2 2.05653 0.00110 -0.00016 0.00228 0.00211 2.05864 R3 2.05506 0.00117 -0.00016 0.00249 0.00232 2.05738 R4 2.86802 0.00385 -0.00029 0.00979 0.00950 2.87752 R5 2.92567 0.00555 -0.00036 0.01574 0.01538 2.94105 R6 2.86701 0.00350 -0.00029 0.00887 0.00858 2.87558 R7 2.69819 0.00367 -0.00031 0.00570 0.00539 2.70359 R8 2.06021 0.00098 -0.00015 0.00196 0.00182 2.06203 R9 2.06063 0.00111 -0.00016 0.00241 0.00225 2.06288 R10 2.79347 0.00442 -0.00028 0.01053 0.01025 2.80373 R11 2.79417 0.00350 -0.00026 0.00776 0.00750 2.80167 R12 2.60653 0.00194 -0.00037 0.00301 0.00264 2.60917 R13 2.07298 0.00136 -0.00019 0.00303 0.00284 2.07582 R14 2.06594 0.00131 -0.00018 0.00281 0.00263 2.06857 R15 2.05440 0.00092 -0.00017 0.00190 0.00173 2.05613 R16 2.05832 0.00107 -0.00017 0.00223 0.00206 2.06038 R17 2.05293 0.00106 -0.00016 0.00229 0.00213 2.05506 R18 2.05578 0.00123 -0.00016 0.00260 0.00244 2.05822 R19 2.68737 0.00237 -0.00071 0.00382 0.00310 2.69047 R20 1.82671 0.00263 -0.00031 0.00321 0.00289 1.82961 R21 1.80336 0.00369 -0.00034 0.00514 0.00480 1.80816 A1 1.89865 -0.00057 0.00003 -0.00117 -0.00116 1.89749 A2 1.89329 -0.00071 0.00004 -0.00404 -0.00400 1.88929 A3 1.94179 0.00099 -0.00004 0.00476 0.00471 1.94651 A4 1.89530 -0.00045 0.00004 -0.00275 -0.00271 1.89259 A5 1.91459 0.00053 -0.00003 0.00274 0.00270 1.91729 A6 1.91942 0.00016 -0.00004 0.00021 0.00017 1.91959 A7 1.94608 0.00107 -0.00009 0.00605 0.00592 1.95200 A8 1.93862 -0.00098 -0.00008 -0.00774 -0.00781 1.93081 A9 1.78773 -0.00001 0.00004 0.00336 0.00335 1.79108 A10 1.91722 -0.00042 -0.00010 -0.00260 -0.00269 1.91453 A11 1.93821 0.00039 0.00019 0.00505 0.00521 1.94342 A12 1.93316 -0.00001 0.00007 -0.00377 -0.00370 1.92946 A13 1.89031 -0.00108 0.00005 -0.00514 -0.00506 1.88525 A14 1.86688 -0.00079 -0.00004 0.00101 0.00091 1.86779 A15 2.03274 0.00383 -0.00008 0.01429 0.01419 2.04693 A16 1.86902 0.00015 0.00002 -0.00538 -0.00537 1.86365 A17 1.89460 -0.00155 -0.00003 -0.00683 -0.00684 1.88776 A18 1.90390 -0.00078 0.00008 0.00064 0.00065 1.90455 A19 2.18941 0.00143 -0.00008 0.00515 0.00500 2.19441 A20 1.97679 -0.00072 0.00002 0.00329 0.00324 1.98003 A21 2.03839 -0.00052 0.00006 -0.00039 -0.00041 2.03799 A22 1.95918 0.00043 -0.00014 0.00181 0.00167 1.96085 A23 1.94166 0.00034 -0.00005 0.00131 0.00126 1.94292 A24 1.92677 0.00044 -0.00003 0.00223 0.00220 1.92897 A25 1.87299 -0.00053 0.00007 -0.00281 -0.00274 1.87025 A26 1.87994 -0.00031 0.00006 -0.00081 -0.00075 1.87918 A27 1.88008 -0.00044 0.00010 -0.00208 -0.00198 1.87810 A28 1.92333 0.00024 -0.00008 0.00089 0.00081 1.92414 A29 1.92473 0.00048 -0.00003 0.00215 0.00212 1.92685 A30 1.92154 0.00048 -0.00002 0.00249 0.00246 1.92400 A31 1.89809 -0.00039 0.00004 -0.00206 -0.00203 1.89606 A32 1.89754 -0.00039 0.00004 -0.00187 -0.00183 1.89570 A33 1.89808 -0.00045 0.00006 -0.00173 -0.00168 1.89640 A34 1.90909 0.00739 0.00027 0.01687 0.01714 1.92623 A35 1.74094 0.00499 0.00028 0.02172 0.02200 1.76294 A36 1.91029 0.00263 -0.00006 0.01092 0.01086 1.92115 D1 1.01528 0.00071 0.00028 0.02103 0.02133 1.03661 D2 -3.12321 0.00022 0.00002 0.01643 0.01646 -3.10675 D3 -1.05864 -0.00024 0.00008 0.01036 0.01044 -1.04820 D4 -1.08636 0.00043 0.00029 0.01763 0.01792 -1.06844 D5 1.05833 -0.00005 0.00003 0.01303 0.01305 1.07139 D6 3.12290 -0.00052 0.00009 0.00696 0.00704 3.12994 D7 3.11342 0.00056 0.00027 0.01919 0.01947 3.13289 D8 -1.02507 0.00008 0.00002 0.01459 0.01460 -1.01047 D9 1.03949 -0.00039 0.00008 0.00852 0.00859 1.04808 D10 2.90729 -0.00092 -0.00081 -0.00043 -0.00125 2.90604 D11 0.89810 -0.00017 -0.00085 0.00784 0.00700 0.90509 D12 -1.23573 -0.00112 -0.00087 -0.00344 -0.00433 -1.24005 D13 0.75041 -0.00011 -0.00057 0.00712 0.00656 0.75697 D14 -1.25878 0.00065 -0.00060 0.01540 0.01481 -1.24397 D15 2.89057 -0.00031 -0.00062 0.00412 0.00349 2.89406 D16 -1.39411 -0.00007 -0.00071 0.01028 0.00959 -1.38453 D17 2.87988 0.00069 -0.00074 0.01856 0.01784 2.89771 D18 0.74605 -0.00027 -0.00076 0.00728 0.00651 0.75256 D19 -1.16371 -0.00031 0.00016 0.00185 0.00201 -1.16171 D20 3.02379 -0.00028 0.00018 0.00247 0.00266 3.02644 D21 0.92926 -0.00033 0.00014 0.00167 0.00181 0.93107 D22 0.99753 0.00008 -0.00009 0.00237 0.00228 0.99981 D23 -1.09816 0.00011 -0.00007 0.00299 0.00293 -1.09523 D24 3.09050 0.00006 -0.00011 0.00219 0.00209 3.09259 D25 -3.13816 0.00028 0.00012 0.00442 0.00453 -3.13363 D26 1.04934 0.00030 0.00014 0.00504 0.00518 1.05452 D27 -1.04519 0.00025 0.00010 0.00424 0.00434 -1.04085 D28 3.12610 0.00102 -0.00058 0.04653 0.04596 -3.11112 D29 1.04665 -0.00041 -0.00058 0.03521 0.03463 1.08128 D30 -1.08866 -0.00013 -0.00062 0.03766 0.03704 -1.05162 D31 1.28529 0.00048 -0.00048 0.01342 0.01298 1.29827 D32 -1.42452 0.00017 -0.00050 -0.00740 -0.00789 -1.43241 D33 -2.85997 0.00054 -0.00049 0.01134 0.01085 -2.84912 D34 0.71341 0.00022 -0.00051 -0.00948 -0.01002 0.70339 D35 -0.82903 -0.00056 -0.00044 0.00150 0.00108 -0.82796 D36 2.74435 -0.00088 -0.00046 -0.01931 -0.01980 2.72455 D37 -1.57560 -0.00036 -0.00013 -0.01896 -0.01908 -1.59468 D38 2.60841 -0.00021 -0.00010 -0.01752 -0.01761 2.59081 D39 0.52208 -0.00017 -0.00017 -0.01723 -0.01739 0.50468 D40 1.12071 -0.00005 -0.00012 0.00337 0.00325 1.12396 D41 -0.97846 0.00009 -0.00009 0.00481 0.00472 -0.97373 D42 -3.06480 0.00014 -0.00016 0.00510 0.00494 -3.05986 D43 3.01672 0.00014 -0.00036 0.00289 0.00251 3.01923 D44 0.26702 -0.00067 -0.00034 -0.01738 -0.01771 0.24932 D45 -1.57534 -0.00213 -0.00597 -0.03418 -0.04015 -1.61548 Item Value Threshold Converged? Maximum Force 0.007386 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.148322 0.001800 NO RMS Displacement 0.036458 0.001200 NO Predicted change in Energy=-4.575242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.016277 -1.771195 -1.328245 2 6 0 0.937281 -1.677437 -0.758622 3 1 0 1.018951 -2.528477 -0.083475 4 1 0 1.773549 -1.708892 -1.455027 5 6 0 0.971950 -0.380186 0.037999 6 6 0 -0.214607 -0.284470 1.040547 7 1 0 -0.004050 0.529616 1.735957 8 1 0 -0.214060 -1.206376 1.625135 9 6 0 -1.568566 -0.069500 0.473223 10 6 0 -2.385623 -1.089120 -0.227379 11 1 0 -2.218772 -1.084137 -1.313098 12 1 0 -3.455192 -0.922835 -0.064271 13 1 0 -2.147900 -2.085783 0.138710 14 6 0 2.289162 -0.246800 0.788140 15 1 0 2.363258 -1.013586 1.559710 16 1 0 2.358825 0.729980 1.261091 17 1 0 3.126948 -0.362110 0.101778 18 8 0 0.872524 0.616649 -0.983406 19 8 0 0.930512 1.919285 -0.411740 20 1 0 -0.010588 2.106767 -0.283029 21 8 0 -1.837327 1.252403 0.178751 22 1 0 -2.673142 1.322939 -0.281654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086973 0.000000 3 H 1.768696 1.089386 0.000000 4 H 1.762941 1.088720 1.767001 0.000000 5 C 2.171368 1.522717 2.152235 2.153403 0.000000 6 C 2.806213 2.550336 2.796544 3.494228 1.556336 7 H 3.831903 3.461230 3.702539 4.284058 2.159485 8 H 3.015714 2.688826 2.487491 3.700069 2.146674 9 C 2.941561 3.222139 3.612717 4.192313 2.596183 10 C 2.728782 3.416142 3.699132 4.380633 3.441846 11 H 2.338316 3.258853 3.752458 4.043400 3.535776 12 H 3.790572 4.510584 4.753569 5.467341 4.461447 13 H 2.633359 3.238872 3.205353 4.249683 3.557058 14 C 3.459606 2.503353 2.753034 2.726787 1.521694 15 H 3.797707 2.801566 2.608086 3.149579 2.156975 16 H 4.295122 3.449012 3.771029 3.697018 2.156814 17 H 3.702265 2.695370 3.028385 2.463566 2.156018 18 O 2.560054 2.305982 3.274619 2.538191 1.430676 19 O 3.910940 3.613417 4.460735 3.868181 2.343405 20 H 4.016439 3.929993 4.752394 4.372182 2.693209 21 O 3.853443 4.142593 4.745749 4.947415 3.252259 22 H 4.231074 4.718571 5.338935 5.508345 4.036026 6 7 8 9 10 6 C 0.000000 7 H 1.091177 0.000000 8 H 1.091629 1.752157 0.000000 9 C 1.483669 2.097892 2.110468 0.000000 10 C 2.639774 3.485238 2.856789 1.482582 0.000000 11 H 3.193084 4.099504 3.559077 2.154809 1.098476 12 H 3.482746 4.154614 3.665983 2.139261 1.094639 13 H 2.792070 3.740001 2.592789 2.124364 1.088058 14 C 2.516742 2.600000 2.808463 3.874619 4.857406 15 H 2.728834 2.831375 2.585347 4.187003 5.074570 16 H 2.774942 2.418433 3.240638 4.084643 5.294757 17 H 3.471788 3.642645 3.767723 4.719264 5.570038 18 O 2.467844 2.858477 3.362822 2.924293 3.754563 19 O 2.876972 2.723451 3.902392 3.314184 4.481209 20 H 2.740710 2.561982 3.828761 2.781250 3.982157 21 O 2.395389 2.511616 3.282166 1.380715 2.438913 22 H 3.221238 3.438629 4.010033 1.931014 2.429741 11 12 13 14 15 11 H 0.000000 12 H 1.764744 0.000000 13 H 1.765238 1.761438 0.000000 14 C 5.043590 5.846472 4.846765 0.000000 15 H 5.408605 6.041516 4.849680 1.090308 0.000000 16 H 5.556245 6.187986 5.431282 1.087490 1.768959 17 H 5.576731 6.608068 5.549454 1.089162 1.770087 18 O 3.543654 4.684437 4.205383 2.427093 3.368589 19 O 4.444207 5.237631 5.081356 2.824458 3.813281 20 H 4.014845 4.592563 4.724768 3.460568 4.332140 21 O 2.798309 2.721802 3.352841 4.432479 4.968568 22 H 2.657883 2.387961 3.474474 5.313473 5.849385 16 17 18 19 20 16 H 0.000000 17 H 1.768242 0.000000 18 O 2.694383 2.686638 0.000000 19 O 2.500578 3.208239 1.423736 0.000000 20 H 3.145468 4.010931 1.868386 0.968187 0.000000 21 O 4.364868 5.220786 3.016303 2.907635 2.068853 22 H 5.296447 6.052062 3.682804 3.654979 2.775532 21 22 21 O 0.000000 22 H 0.956836 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.003469 -1.770229 -1.326588 2 6 0 0.922488 -1.687478 -0.752075 3 1 0 0.989819 -2.538812 -0.075718 4 1 0 1.762044 -1.730109 -1.443914 5 6 0 0.969138 -0.389982 0.043536 6 6 0 -0.221521 -0.278398 1.039559 7 1 0 -0.004517 0.533664 1.735355 8 1 0 -0.235706 -1.199664 1.624984 9 6 0 -1.569590 -0.047010 0.464719 10 6 0 -2.395588 -1.056982 -0.239364 11 1 0 -2.222827 -1.055159 -1.324168 12 1 0 -3.463851 -0.877127 -0.082199 13 1 0 -2.172378 -2.056190 0.128918 14 6 0 2.283851 -0.272402 0.800673 15 1 0 2.344146 -1.039300 1.573334 16 1 0 2.363216 0.703891 1.273102 17 1 0 3.123818 -0.398891 0.118962 18 8 0 0.887754 0.607019 -0.979302 19 8 0 0.959004 1.909385 -0.408522 20 1 0 0.019650 2.108789 -0.285078 21 8 0 -1.820138 1.277872 0.167588 22 1 0 -2.652503 1.358441 -0.297398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1561189 1.3220542 1.0364756 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 516.0855512890 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 516.0704191361 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.93D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.003154 0.004511 0.007608 Ang= -1.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.036492991 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000698870 -0.000044555 -0.000389176 2 6 0.000019899 0.000460085 -0.000069978 3 1 -0.000109606 -0.000106779 0.000284495 4 1 0.000263953 -0.000024142 -0.000235325 5 6 0.000151539 0.000024503 0.000262116 6 6 -0.000390203 0.000152951 -0.000786806 7 1 0.000183278 0.000512267 0.000255550 8 1 0.000088525 -0.000241776 0.000299950 9 6 0.000132469 0.001432890 -0.000353214 10 6 0.000302008 -0.000206724 0.000200037 11 1 0.000037715 -0.000083821 -0.000493266 12 1 -0.000378778 0.000000108 0.000070273 13 1 0.000097003 -0.000423266 -0.000007777 14 6 0.000175297 -0.000030541 0.000443085 15 1 0.000069668 -0.000254144 0.000235012 16 1 0.000201714 0.000178786 0.000252170 17 1 0.000257497 0.000035070 -0.000196876 18 8 -0.000564612 0.000712534 -0.000111845 19 8 -0.001345015 -0.001290704 0.000279000 20 1 -0.000503003 -0.000670435 -0.000085577 21 8 0.002641953 -0.000071228 0.000699474 22 1 -0.000632432 -0.000061077 -0.000551322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641953 RMS 0.000541188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003716003 RMS 0.000937878 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.60D-04 DEPred=-4.58D-04 R= 3.49D-01 Trust test= 3.49D-01 RLast= 1.17D-01 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00323 0.00337 0.00859 0.00873 Eigenvalues --- 0.01191 0.01561 0.01759 0.03070 0.04252 Eigenvalues --- 0.04657 0.05445 0.05508 0.05623 0.05642 Eigenvalues --- 0.05689 0.05773 0.07126 0.07303 0.07679 Eigenvalues --- 0.10092 0.13340 0.13848 0.15970 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16033 0.16733 0.17050 Eigenvalues --- 0.22937 0.23949 0.25107 0.27920 0.28860 Eigenvalues --- 0.29648 0.30992 0.33000 0.33355 0.33485 Eigenvalues --- 0.33727 0.33954 0.34002 0.34063 0.34154 Eigenvalues --- 0.34201 0.34246 0.34327 0.34387 0.35382 Eigenvalues --- 0.38609 0.43673 0.46161 0.50697 0.53711 RFO step: Lambda=-5.63757289D-04 EMin= 2.57590362D-03 Quartic linear search produced a step of -0.39834. Iteration 1 RMS(Cart)= 0.07232194 RMS(Int)= 0.00145442 Iteration 2 RMS(Cart)= 0.00199484 RMS(Int)= 0.00001179 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00001172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05408 0.00080 -0.00011 0.00013 0.00002 2.05410 R2 2.05864 0.00025 -0.00084 0.00144 0.00060 2.05924 R3 2.05738 0.00035 -0.00093 0.00188 0.00096 2.05834 R4 2.87752 -0.00002 -0.00378 0.00872 0.00493 2.88245 R5 2.94105 -0.00196 -0.00613 0.01117 0.00504 2.94609 R6 2.87558 0.00097 -0.00342 0.00913 0.00572 2.88130 R7 2.70359 -0.00076 -0.00215 0.00178 -0.00037 2.70322 R8 2.06203 0.00058 -0.00072 0.00158 0.00086 2.06289 R9 2.06288 0.00036 -0.00090 0.00186 0.00096 2.06384 R10 2.80373 -0.00176 -0.00408 0.00768 0.00359 2.80732 R11 2.80167 0.00057 -0.00299 0.00744 0.00446 2.80613 R12 2.60917 -0.00055 -0.00105 -0.00014 -0.00119 2.60798 R13 2.07582 0.00049 -0.00113 0.00247 0.00134 2.07716 R14 2.06857 0.00038 -0.00105 0.00215 0.00110 2.06967 R15 2.05613 0.00041 -0.00069 0.00118 0.00049 2.05663 R16 2.06038 0.00035 -0.00082 0.00149 0.00067 2.06106 R17 2.05506 0.00028 -0.00085 0.00165 0.00080 2.05586 R18 2.05822 0.00032 -0.00097 0.00195 0.00098 2.05920 R19 2.69047 -0.00179 -0.00124 -0.00502 -0.00625 2.68422 R20 1.82961 0.00035 -0.00115 0.00116 0.00001 1.82962 R21 1.80816 0.00081 -0.00191 0.00362 0.00171 1.80987 A1 1.89749 0.00006 0.00046 -0.00138 -0.00092 1.89658 A2 1.88929 0.00001 0.00159 -0.00403 -0.00243 1.88686 A3 1.94651 -0.00004 -0.00188 0.00475 0.00288 1.94938 A4 1.89259 0.00011 0.00108 -0.00223 -0.00115 1.89144 A5 1.91729 -0.00022 -0.00108 0.00204 0.00097 1.91826 A6 1.91959 0.00009 -0.00007 0.00055 0.00048 1.92007 A7 1.95200 0.00117 -0.00236 0.00937 0.00703 1.95904 A8 1.93081 -0.00042 0.00311 -0.00545 -0.00235 1.92846 A9 1.79108 -0.00017 -0.00134 0.00393 0.00263 1.79372 A10 1.91453 -0.00009 0.00107 -0.00197 -0.00091 1.91363 A11 1.94342 -0.00208 -0.00207 -0.00738 -0.00944 1.93398 A12 1.92946 0.00160 0.00147 0.00176 0.00322 1.93268 A13 1.88525 0.00068 0.00201 -0.00810 -0.00612 1.87913 A14 1.86779 0.00135 -0.00036 0.00707 0.00669 1.87448 A15 2.04693 -0.00372 -0.00565 0.00604 0.00035 2.04727 A16 1.86365 -0.00044 0.00214 -0.00334 -0.00116 1.86249 A17 1.88776 0.00063 0.00272 -0.01076 -0.00807 1.87970 A18 1.90455 0.00171 -0.00026 0.00829 0.00802 1.91257 A19 2.19441 0.00053 -0.00199 0.00266 0.00069 2.19510 A20 1.98003 -0.00241 -0.00129 -0.00143 -0.00270 1.97733 A21 2.03799 0.00175 0.00016 -0.00027 -0.00008 2.03791 A22 1.96085 0.00008 -0.00067 0.00088 0.00022 1.96107 A23 1.94292 0.00003 -0.00050 0.00141 0.00091 1.94383 A24 1.92897 0.00011 -0.00088 0.00242 0.00154 1.93051 A25 1.87025 -0.00004 0.00109 -0.00250 -0.00141 1.86884 A26 1.87918 -0.00015 0.00030 -0.00102 -0.00072 1.87846 A27 1.87810 -0.00005 0.00079 -0.00150 -0.00071 1.87740 A28 1.92414 -0.00001 -0.00032 0.00022 -0.00010 1.92403 A29 1.92685 0.00033 -0.00084 0.00304 0.00220 1.92904 A30 1.92400 -0.00003 -0.00098 0.00264 0.00166 1.92566 A31 1.89606 -0.00015 0.00081 -0.00246 -0.00165 1.89441 A32 1.89570 -0.00001 0.00073 -0.00192 -0.00119 1.89451 A33 1.89640 -0.00013 0.00067 -0.00170 -0.00103 1.89537 A34 1.92623 -0.00216 -0.00683 0.01316 0.00633 1.93256 A35 1.76294 -0.00137 -0.00876 0.02154 0.01278 1.77571 A36 1.92115 -0.00019 -0.00433 0.01065 0.00632 1.92747 D1 1.03661 -0.00082 -0.00850 0.00601 -0.00248 1.03413 D2 -3.10675 -0.00042 -0.00655 0.00616 -0.00039 -3.10714 D3 -1.04820 0.00116 -0.00416 0.00788 0.00371 -1.04449 D4 -1.06844 -0.00072 -0.00714 0.00327 -0.00387 -1.07230 D5 1.07139 -0.00032 -0.00520 0.00342 -0.00177 1.06961 D6 3.12994 0.00126 -0.00280 0.00514 0.00233 3.13227 D7 3.13289 -0.00077 -0.00776 0.00441 -0.00335 3.12954 D8 -1.01047 -0.00037 -0.00582 0.00456 -0.00125 -1.01173 D9 1.04808 0.00121 -0.00342 0.00628 0.00285 1.05093 D10 2.90604 0.00048 0.00050 -0.06310 -0.06260 2.84344 D11 0.90509 -0.00001 -0.00279 -0.05882 -0.06159 0.84351 D12 -1.24005 -0.00077 0.00172 -0.07975 -0.07801 -1.31806 D13 0.75697 0.00028 -0.00261 -0.06118 -0.06380 0.69317 D14 -1.24397 -0.00022 -0.00590 -0.05690 -0.06279 -1.30676 D15 2.89406 -0.00097 -0.00139 -0.07783 -0.07921 2.81485 D16 -1.38453 -0.00029 -0.00382 -0.05706 -0.06091 -1.44544 D17 2.89771 -0.00078 -0.00710 -0.05279 -0.05990 2.83781 D18 0.75256 -0.00154 -0.00259 -0.07372 -0.07633 0.67624 D19 -1.16171 -0.00017 -0.00080 0.00332 0.00253 -1.15918 D20 3.02644 -0.00019 -0.00106 0.00430 0.00324 3.02968 D21 0.93107 -0.00021 -0.00072 0.00276 0.00205 0.93311 D22 0.99981 0.00097 -0.00091 0.01012 0.00921 1.00902 D23 -1.09523 0.00095 -0.00117 0.01109 0.00993 -1.08530 D24 3.09259 0.00093 -0.00083 0.00956 0.00873 3.10131 D25 -3.13363 -0.00064 -0.00180 0.00066 -0.00115 -3.13478 D26 1.05452 -0.00066 -0.00206 0.00163 -0.00044 1.05408 D27 -1.04085 -0.00068 -0.00173 0.00010 -0.00164 -1.04249 D28 -3.11112 -0.00191 -0.01831 -0.03203 -0.05035 3.12171 D29 1.08128 -0.00219 -0.01379 -0.04179 -0.05558 1.02570 D30 -1.05162 -0.00176 -0.01475 -0.03542 -0.05017 -1.10179 D31 1.29827 0.00077 -0.00517 0.01954 0.01436 1.31262 D32 -1.43241 0.00080 0.00314 0.01705 0.02020 -1.41221 D33 -2.84912 -0.00046 -0.00432 0.00425 -0.00006 -2.84918 D34 0.70339 -0.00043 0.00399 0.00177 0.00578 0.70917 D35 -0.82796 0.00027 -0.00043 -0.00114 -0.00159 -0.82955 D36 2.72455 0.00030 0.00789 -0.00363 0.00425 2.72880 D37 -1.59468 0.00044 0.00760 -0.01010 -0.00249 -1.59718 D38 2.59081 0.00041 0.00701 -0.00849 -0.00147 2.58933 D39 0.50468 0.00038 0.00693 -0.00912 -0.00219 0.50249 D40 1.12396 -0.00047 -0.00129 -0.00775 -0.00905 1.11492 D41 -0.97373 -0.00049 -0.00188 -0.00614 -0.00802 -0.98176 D42 -3.05986 -0.00052 -0.00197 -0.00678 -0.00875 -3.06860 D43 3.01923 -0.00027 -0.00100 -0.01162 -0.01261 3.00662 D44 0.24932 -0.00005 0.00705 -0.01464 -0.00760 0.24172 D45 -1.61548 0.00030 0.01599 0.07101 0.08701 -1.52848 Item Value Threshold Converged? Maximum Force 0.003716 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.277388 0.001800 NO RMS Displacement 0.072243 0.001200 NO Predicted change in Energy=-3.569508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.070445 -1.853562 -1.308214 2 6 0 0.987668 -1.717423 -0.741024 3 1 0 1.100060 -2.555205 -0.053319 4 1 0 1.823153 -1.732332 -1.439707 5 6 0 0.980428 -0.404916 0.036085 6 6 0 -0.207831 -0.321075 1.041821 7 1 0 0.018721 0.472024 1.756894 8 1 0 -0.225358 -1.256439 1.605338 9 6 0 -1.557095 -0.052036 0.481443 10 6 0 -2.405556 -1.029701 -0.246108 11 1 0 -2.241297 -0.998929 -1.332515 12 1 0 -3.470443 -0.838165 -0.076292 13 1 0 -2.196411 -2.043385 0.090262 14 6 0 2.297234 -0.218884 0.781863 15 1 0 2.398159 -0.973133 1.563190 16 1 0 2.338320 0.765281 1.243695 17 1 0 3.138051 -0.316073 0.095582 18 8 0 0.841227 0.573939 -0.997715 19 8 0 0.788862 1.882380 -0.447396 20 1 0 -0.157376 1.983341 -0.268972 21 8 0 -1.781750 1.283699 0.216915 22 1 0 -2.609801 1.397329 -0.250730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086985 0.000000 3 H 1.768381 1.089702 0.000000 4 H 1.761810 1.089227 1.766934 0.000000 5 C 2.175726 1.525327 2.155469 2.156427 0.000000 6 C 2.819329 2.560769 2.810916 3.503501 1.559004 7 H 3.847845 3.460077 3.689212 4.281754 2.157566 8 H 2.988786 2.681297 2.488909 3.700699 2.154430 9 C 3.016165 3.277767 3.689485 4.235598 2.600364 10 C 2.817338 3.497409 3.828011 4.449758 3.454689 11 H 2.464780 3.360404 3.901667 4.131480 3.550413 12 H 3.884141 4.592354 4.882443 5.539007 4.473319 13 H 2.670281 3.306909 3.339056 4.312129 3.574888 14 C 3.463984 2.505946 2.754842 2.729588 1.524720 15 H 3.799785 2.802294 2.607895 3.150302 2.159833 16 H 4.302771 3.453576 3.773747 3.701907 2.161378 17 H 3.707388 2.699600 3.031385 2.468169 2.160271 18 O 2.565789 2.310340 3.278783 2.545274 1.430481 19 O 3.900563 3.617225 4.465904 3.888518 2.345671 20 H 3.981678 3.902514 4.714452 4.370279 2.662974 21 O 3.949563 4.194527 4.807810 4.983589 3.242491 22 H 4.343994 4.783707 5.424441 5.555135 4.027418 6 7 8 9 10 6 C 0.000000 7 H 1.091633 0.000000 8 H 1.092138 1.752178 0.000000 9 C 1.485570 2.093946 2.118314 0.000000 10 C 2.644032 3.484869 2.869238 1.484940 0.000000 11 H 3.198741 4.100712 3.572297 2.157588 1.099186 12 H 3.487434 4.153484 3.678778 2.142421 1.095221 13 H 2.797546 3.743228 2.607641 2.127726 1.088320 14 C 2.520589 2.572870 2.849229 3.869618 4.881637 15 H 2.736456 2.790650 2.639106 4.202694 5.133462 16 H 2.775574 2.393724 3.284903 4.052567 5.286382 17 H 3.477114 3.620950 3.804757 4.718369 5.599786 18 O 2.461966 2.876591 3.356155 2.886468 3.698401 19 O 2.840137 2.727841 3.885170 3.179343 4.327244 20 H 2.651614 2.533618 3.743506 2.581685 3.759423 21 O 2.394366 2.504405 3.286697 1.380083 2.440357 22 H 3.223827 3.434512 4.021572 1.935180 2.435613 11 12 13 14 15 11 H 0.000000 12 H 1.764863 0.000000 13 H 1.765559 1.761662 0.000000 14 C 5.067281 5.863961 4.898975 0.000000 15 H 5.469034 6.094801 4.942168 1.090665 0.000000 16 H 5.542761 6.168884 5.457362 1.087914 1.768543 17 H 5.607419 6.631313 5.607149 1.089680 1.770040 18 O 3.476774 4.629639 4.154674 2.432164 3.372789 19 O 4.274020 5.067619 4.961105 2.863838 3.845288 20 H 3.790487 4.355966 4.527829 3.461092 4.316053 21 O 2.796839 2.727629 3.355215 4.383495 4.937346 22 H 2.654827 2.401784 3.482194 5.268528 5.830014 16 17 18 19 20 16 H 0.000000 17 H 1.768350 0.000000 18 O 2.702188 2.694962 0.000000 19 O 2.551179 3.262929 1.420426 0.000000 20 H 3.162330 4.034854 1.874751 0.968192 0.000000 21 O 4.277617 5.174789 2.976423 2.721723 1.834170 22 H 5.207369 6.007785 3.625679 3.438730 2.521534 21 22 21 O 0.000000 22 H 0.957743 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.173616 -1.848960 -1.294955 2 6 0 1.080557 -1.665789 -0.724478 3 1 0 1.229361 -2.493006 -0.030922 4 1 0 1.919185 -1.645202 -1.419240 5 6 0 1.007080 -0.350344 0.044176 6 6 0 -0.188689 -0.316985 1.043934 7 1 0 -0.003618 0.490405 1.754942 8 1 0 -0.164408 -1.248625 1.613339 9 6 0 -1.546495 -0.115980 0.475709 10 6 0 -2.343917 -1.137421 -0.249427 11 1 0 -2.176040 -1.105569 -1.335250 12 1 0 -3.417526 -0.995776 -0.085690 13 1 0 -2.088393 -2.137896 0.094371 14 6 0 2.309904 -0.097203 0.794736 15 1 0 2.442824 -0.840951 1.581324 16 1 0 2.301857 0.890635 1.250443 17 1 0 3.157715 -0.158471 0.112926 18 8 0 0.826462 0.614368 -0.996490 19 8 0 0.709206 1.922203 -0.454798 20 1 0 -0.241620 1.979082 -0.281333 21 8 0 -1.833189 1.205880 0.201620 22 1 0 -2.663431 1.277052 -0.270508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1644824 1.3352867 1.0503980 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.6115484169 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.5964896157 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.95D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 0.005443 -0.003188 -0.030428 Ang= 3.56 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) = -462.036124713 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001521515 0.000293527 -0.000203408 2 6 -0.000173995 0.001255182 0.000793477 3 1 -0.000003220 0.000158280 0.000293652 4 1 0.000071157 0.000206532 0.000006934 5 6 0.000491137 0.000605090 0.000112164 6 6 0.000008560 0.000529340 -0.000008909 7 1 0.000114669 0.000097700 0.000339744 8 1 -0.000468161 0.000064869 -0.000365418 9 6 0.000399628 -0.003409971 -0.000229392 10 6 0.000678645 0.000499418 -0.000074658 11 1 0.000556799 0.000021815 0.000053723 12 1 0.000063498 0.000033979 0.000149846 13 1 0.000247723 -0.000039461 0.000163016 14 6 -0.000622012 -0.000019172 -0.000134035 15 1 -0.000053958 -0.000187025 0.000195966 16 1 -0.000174100 0.000294361 -0.000136267 17 1 -0.000215910 -0.000034191 -0.000166510 18 8 -0.002147215 -0.000799572 -0.001484030 19 8 0.006647198 0.001028056 0.001111469 20 1 -0.001745878 -0.000717763 -0.000856905 21 8 -0.002076225 0.000596865 0.000524753 22 1 -0.000076825 -0.000477858 -0.000085211 ------------------------------------------------------------------- Cartesian Forces: Max 0.006647198 RMS 0.001123592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004696998 RMS 0.001435389 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 DE= 3.68D-04 DEPred=-3.57D-04 R=-1.03D+00 Trust test=-1.03D+00 RLast= 2.43D-01 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62473. Iteration 1 RMS(Cart)= 0.04497534 RMS(Int)= 0.00055769 Iteration 2 RMS(Cart)= 0.00078373 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05410 0.00135 -0.00001 0.00000 -0.00001 2.05409 R2 2.05924 0.00006 -0.00037 0.00000 -0.00037 2.05887 R3 2.05834 0.00005 -0.00060 0.00000 -0.00060 2.05774 R4 2.88245 -0.00211 -0.00308 0.00000 -0.00308 2.87937 R5 2.94609 0.00061 -0.00315 0.00000 -0.00315 2.94294 R6 2.88130 -0.00103 -0.00357 0.00000 -0.00357 2.87773 R7 2.70322 0.00029 0.00023 0.00000 0.00023 2.70345 R8 2.06289 0.00032 -0.00054 0.00000 -0.00054 2.06235 R9 2.06384 -0.00024 -0.00060 0.00000 -0.00060 2.06324 R10 2.80732 -0.00050 -0.00224 0.00000 -0.00224 2.80508 R11 2.80613 -0.00137 -0.00278 0.00000 -0.00278 2.80335 R12 2.60798 0.00038 0.00075 0.00000 0.00075 2.60872 R13 2.07716 0.00003 -0.00084 0.00000 -0.00084 2.07632 R14 2.06967 -0.00003 -0.00069 0.00000 -0.00069 2.06898 R15 2.05663 0.00013 -0.00031 0.00000 -0.00031 2.05632 R16 2.06106 0.00026 -0.00042 0.00000 -0.00042 2.06064 R17 2.05586 0.00020 -0.00050 0.00000 -0.00050 2.05536 R18 2.05920 -0.00006 -0.00061 0.00000 -0.00061 2.05859 R19 2.68422 0.00020 0.00391 0.00000 0.00391 2.68812 R20 1.82962 0.00147 -0.00001 0.00000 -0.00001 1.82961 R21 1.80987 0.00005 -0.00107 0.00000 -0.00107 1.80880 A1 1.89658 0.00045 0.00057 0.00000 0.00057 1.89715 A2 1.88686 0.00055 0.00152 0.00000 0.00152 1.88838 A3 1.94938 -0.00093 -0.00180 0.00000 -0.00180 1.94759 A4 1.89144 0.00027 0.00072 0.00000 0.00072 1.89216 A5 1.91826 -0.00029 -0.00061 0.00000 -0.00060 1.91766 A6 1.92007 0.00000 -0.00030 0.00000 -0.00030 1.91977 A7 1.95904 -0.00392 -0.00439 0.00000 -0.00440 1.95464 A8 1.92846 0.00240 0.00147 0.00000 0.00147 1.92993 A9 1.79372 -0.00027 -0.00165 0.00000 -0.00165 1.79207 A10 1.91363 0.00054 0.00057 0.00000 0.00057 1.91420 A11 1.93398 0.00371 0.00590 0.00000 0.00590 1.93988 A12 1.93268 -0.00253 -0.00201 0.00000 -0.00201 1.93067 A13 1.87913 0.00056 0.00382 0.00000 0.00383 1.88296 A14 1.87448 -0.00085 -0.00418 0.00000 -0.00417 1.87031 A15 2.04727 0.00097 -0.00022 0.00000 -0.00020 2.04707 A16 1.86249 0.00014 0.00072 0.00000 0.00071 1.86320 A17 1.87970 0.00124 0.00504 0.00000 0.00505 1.88474 A18 1.91257 -0.00207 -0.00501 0.00000 -0.00500 1.90757 A19 2.19510 -0.00357 -0.00043 0.00000 -0.00043 2.19467 A20 1.97733 0.00428 0.00168 0.00000 0.00169 1.97902 A21 2.03791 -0.00077 0.00005 0.00000 0.00005 2.03796 A22 1.96107 -0.00050 -0.00014 0.00000 -0.00014 1.96093 A23 1.94383 0.00007 -0.00057 0.00000 -0.00057 1.94326 A24 1.93051 -0.00033 -0.00096 0.00000 -0.00096 1.92954 A25 1.86884 0.00044 0.00088 0.00000 0.00088 1.86972 A26 1.87846 0.00019 0.00045 0.00000 0.00045 1.87891 A27 1.87740 0.00019 0.00044 0.00000 0.00044 1.87784 A28 1.92403 0.00005 0.00006 0.00000 0.00006 1.92410 A29 1.92904 -0.00032 -0.00137 0.00000 -0.00137 1.92767 A30 1.92566 -0.00034 -0.00104 0.00000 -0.00104 1.92462 A31 1.89441 0.00020 0.00103 0.00000 0.00103 1.89544 A32 1.89451 0.00018 0.00074 0.00000 0.00074 1.89526 A33 1.89537 0.00024 0.00065 0.00000 0.00065 1.89601 A34 1.93256 -0.00131 -0.00395 0.00000 -0.00395 1.92861 A35 1.77571 -0.00230 -0.00798 0.00000 -0.00798 1.76773 A36 1.92747 -0.00087 -0.00395 0.00000 -0.00395 1.92353 D1 1.03413 0.00070 0.00155 0.00000 0.00155 1.03568 D2 -3.10714 0.00037 0.00024 0.00000 0.00024 -3.10690 D3 -1.04449 -0.00163 -0.00232 0.00000 -0.00232 -1.04680 D4 -1.07230 0.00094 0.00242 0.00000 0.00242 -1.06989 D5 1.06961 0.00061 0.00111 0.00000 0.00111 1.07072 D6 3.13227 -0.00138 -0.00146 0.00000 -0.00145 3.13082 D7 3.12954 0.00079 0.00209 0.00000 0.00209 3.13163 D8 -1.01173 0.00046 0.00078 0.00000 0.00078 -1.01094 D9 1.05093 -0.00154 -0.00178 0.00000 -0.00178 1.04915 D10 2.84344 0.00061 0.03911 0.00000 0.03911 2.88255 D11 0.84351 0.00059 0.03848 0.00000 0.03847 0.88198 D12 -1.31806 0.00336 0.04874 0.00000 0.04873 -1.26933 D13 0.69317 -0.00014 0.03986 0.00000 0.03986 0.73303 D14 -1.30676 -0.00016 0.03923 0.00000 0.03922 -1.26754 D15 2.81485 0.00261 0.04949 0.00000 0.04949 2.86434 D16 -1.44544 0.00022 0.03805 0.00000 0.03806 -1.40738 D17 2.83781 0.00020 0.03742 0.00000 0.03742 2.87524 D18 0.67624 0.00297 0.04768 0.00000 0.04769 0.72393 D19 -1.15918 0.00082 -0.00158 0.00000 -0.00158 -1.16076 D20 3.02968 0.00074 -0.00203 0.00000 -0.00203 3.02766 D21 0.93311 0.00087 -0.00128 0.00000 -0.00128 0.93184 D22 1.00902 -0.00213 -0.00575 0.00000 -0.00576 1.00327 D23 -1.08530 -0.00221 -0.00620 0.00000 -0.00620 -1.09150 D24 3.10131 -0.00208 -0.00545 0.00000 -0.00545 3.09586 D25 -3.13478 0.00122 0.00072 0.00000 0.00072 -3.13406 D26 1.05408 0.00114 0.00027 0.00000 0.00028 1.05436 D27 -1.04249 0.00127 0.00102 0.00000 0.00102 -1.04146 D28 3.12171 0.00173 0.03145 0.00000 0.03146 -3.13002 D29 1.02570 0.00470 0.03472 0.00000 0.03472 1.06042 D30 -1.10179 0.00321 0.03134 0.00000 0.03134 -1.07045 D31 1.31262 -0.00225 -0.00897 0.00000 -0.00897 1.30365 D32 -1.41221 -0.00214 -0.01262 0.00000 -0.01262 -1.42483 D33 -2.84918 0.00015 0.00004 0.00000 0.00003 -2.84915 D34 0.70917 0.00026 -0.00361 0.00000 -0.00362 0.70556 D35 -0.82955 -0.00009 0.00100 0.00000 0.00100 -0.82855 D36 2.72880 0.00002 -0.00266 0.00000 -0.00265 2.72615 D37 -1.59718 -0.00018 0.00156 0.00000 0.00156 -1.59562 D38 2.58933 -0.00045 0.00092 0.00000 0.00092 2.59025 D39 0.50249 -0.00051 0.00137 0.00000 0.00137 0.50386 D40 1.11492 0.00073 0.00565 0.00000 0.00565 1.12057 D41 -0.98176 0.00045 0.00501 0.00000 0.00501 -0.97675 D42 -3.06860 0.00039 0.00546 0.00000 0.00546 -3.06314 D43 3.00662 -0.00055 0.00788 0.00000 0.00788 3.01449 D44 0.24172 0.00041 0.00475 0.00000 0.00475 0.24646 D45 -1.52848 -0.00133 -0.05436 0.00000 -0.05436 -1.58283 Item Value Threshold Converged? Maximum Force 0.004697 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.170989 0.001800 NO RMS Displacement 0.045112 0.001200 NO Predicted change in Energy=-2.463455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.036300 -1.802410 -1.320670 2 6 0 0.956113 -1.692751 -0.751953 3 1 0 1.049375 -2.538950 -0.072049 4 1 0 1.792095 -1.718039 -1.449248 5 6 0 0.975245 -0.389559 0.037335 6 6 0 -0.211881 -0.298230 1.041173 7 1 0 0.004766 0.508078 1.744004 8 1 0 -0.218114 -1.225269 1.617915 9 6 0 -1.564243 -0.062898 0.476260 10 6 0 -2.393251 -1.066955 -0.234576 11 1 0 -2.227449 -1.052348 -1.320638 12 1 0 -3.461141 -0.891108 -0.069045 13 1 0 -2.166235 -2.070206 0.120441 14 6 0 2.292564 -0.236456 0.785826 15 1 0 2.376795 -0.998640 1.561096 16 1 0 2.351604 0.743220 1.254580 17 1 0 3.131505 -0.345033 0.099467 18 8 0 0.860791 0.600698 -0.988782 19 8 0 0.877424 1.906581 -0.424972 20 1 0 -0.066892 2.061374 -0.277682 21 8 0 -1.816440 1.264450 0.192954 22 1 0 -2.649520 1.351182 -0.270342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086977 0.000000 3 H 1.768578 1.089505 0.000000 4 H 1.762517 1.088910 1.766976 0.000000 5 C 2.173004 1.523697 2.153449 2.154538 0.000000 6 C 2.811130 2.554251 2.801938 3.497710 1.557337 7 H 3.838174 3.460998 3.697788 4.283340 2.158773 8 H 3.005512 2.685819 2.487622 3.700169 2.149593 9 C 2.969276 3.243012 3.641769 4.208573 2.597761 10 C 2.761017 3.446380 3.747647 4.406411 3.446675 11 H 2.384775 3.296753 3.808744 4.076324 3.541275 12 H 3.824805 4.541049 4.802099 5.494112 4.465915 13 H 2.645690 3.263832 3.255291 4.272741 3.563758 14 C 3.461252 2.504329 2.753715 2.727841 1.522829 15 H 3.798492 2.801843 2.608018 3.149854 2.158048 16 H 4.297997 3.450728 3.772053 3.698856 2.158527 17 H 3.704191 2.696959 3.029514 2.465296 2.157614 18 O 2.562198 2.307614 3.276179 2.540846 1.430603 19 O 3.907221 3.615010 4.462832 3.876033 2.344260 20 H 4.003411 3.919812 4.738282 4.371769 2.681857 21 O 3.889645 4.162324 4.769589 4.961209 3.248611 22 H 4.273402 4.743212 5.371617 5.526109 4.032836 6 7 8 9 10 6 C 0.000000 7 H 1.091348 0.000000 8 H 1.091820 1.752160 0.000000 9 C 1.484382 2.096420 2.113421 0.000000 10 C 2.641372 3.485110 2.861470 1.483467 0.000000 11 H 3.195208 4.099968 3.564046 2.155851 1.098742 12 H 3.484506 4.154200 3.670794 2.140447 1.094857 13 H 2.794126 3.741222 2.598369 2.125626 1.088157 14 C 2.518187 2.589683 2.823761 3.873102 4.867013 15 H 2.731692 2.816058 2.605406 4.193360 5.097298 16 H 2.775179 2.408833 3.257362 4.073017 5.292256 17 H 3.473792 3.634391 3.781592 4.719282 5.581728 18 O 2.465646 2.865218 3.360515 2.909897 3.733454 19 O 2.863103 2.724298 3.896418 3.263864 4.424419 20 H 2.707051 2.550504 3.797127 2.706107 3.898749 21 O 2.395006 2.508913 3.283879 1.380478 2.439456 22 H 3.222222 3.437098 4.014393 1.932579 2.431942 11 12 13 14 15 11 H 0.000000 12 H 1.764789 0.000000 13 H 1.765359 1.761522 0.000000 14 C 5.053057 5.853589 4.866853 0.000000 15 H 5.431973 6.062213 4.884962 1.090442 0.000000 16 H 5.551895 6.181506 5.441737 1.087650 1.768803 17 H 5.588861 6.617369 5.571598 1.089356 1.770070 18 O 3.518509 4.663743 4.186524 2.428999 3.370168 19 O 4.381519 5.174640 5.037476 2.839235 3.825296 20 H 3.930779 4.503510 4.651418 3.460940 4.326245 21 O 2.797757 2.723989 3.353736 4.414537 4.957481 22 H 2.656731 2.393139 3.477380 5.297196 5.842916 16 17 18 19 20 16 H 0.000000 17 H 1.768283 0.000000 18 O 2.697316 2.689765 0.000000 19 O 2.519426 3.228882 1.422494 0.000000 20 H 3.151901 4.020296 1.870784 0.968188 0.000000 21 O 4.332589 5.203973 3.000772 2.837441 1.979268 22 H 5.263672 6.036071 3.660828 3.573753 2.678505 21 22 21 O 0.000000 22 H 0.957176 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.065928 -1.801705 -1.314951 2 6 0 0.981633 -1.681204 -0.741817 3 1 0 1.079861 -2.524506 -0.059019 4 1 0 1.821430 -1.700048 -1.434719 5 6 0 0.983591 -0.375669 0.043822 6 6 0 -0.209579 -0.293456 1.041262 7 1 0 -0.004683 0.516964 1.742886 8 1 0 -0.209493 -1.218884 1.620619 9 6 0 -1.561290 -0.073323 0.468715 10 6 0 -2.376481 -1.087661 -0.243504 11 1 0 -2.205207 -1.074443 -1.328735 12 1 0 -3.446926 -0.922094 -0.083984 13 1 0 -2.141246 -2.087575 0.115552 14 6 0 2.295410 -0.207224 0.798650 15 1 0 2.383269 -0.966339 1.576525 16 1 0 2.342182 0.774311 1.264893 17 1 0 3.138944 -0.309292 0.116938 18 8 0 0.864520 0.610495 -0.985706 19 8 0 0.865121 1.918061 -0.425562 20 1 0 -0.081453 2.063765 -0.283585 21 8 0 -1.825328 1.250620 0.180310 22 1 0 -2.656824 1.327668 -0.287520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1575349 1.3277466 1.0416716 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 516.6249726836 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 516.6098629056 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "c5t-oh-avtz-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.001940 -0.001185 -0.011428 Ang= 1.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.003503 0.001999 0.019006 Ang= -2.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.036636036 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001026374 0.000083101 -0.000315180 2 6 -0.000060791 0.000767448 0.000251299 3 1 -0.000064771 -0.000000344 0.000290742 4 1 0.000191132 0.000060350 -0.000146724 5 6 0.000274094 0.000237311 0.000239057 6 6 -0.000266611 0.000305085 -0.000530410 7 1 0.000158733 0.000355419 0.000286946 8 1 -0.000110098 -0.000133340 0.000047842 9 6 0.000268360 -0.000292217 -0.000309926 10 6 0.000462586 0.000052347 0.000090902 11 1 0.000244270 -0.000037855 -0.000301209 12 1 -0.000212012 0.000016247 0.000095912 13 1 0.000150207 -0.000281531 0.000055325 14 6 -0.000134380 -0.000023939 0.000223968 15 1 0.000023965 -0.000223981 0.000221670 16 1 0.000058414 0.000235143 0.000101709 17 1 0.000079154 0.000010418 -0.000186731 18 8 -0.001155486 0.000224492 -0.000620393 19 8 0.001289854 -0.000619448 0.000710788 20 1 -0.001081715 -0.000794929 -0.000346534 21 8 0.001296946 0.000272701 0.000518589 22 1 -0.000385480 -0.000212479 -0.000377641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296946 RMS 0.000435916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003083563 RMS 0.000631636 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 ITU= 0 -1 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00336 0.00377 0.00854 0.00879 Eigenvalues --- 0.01285 0.01678 0.01953 0.03116 0.04615 Eigenvalues --- 0.05290 0.05449 0.05518 0.05617 0.05646 Eigenvalues --- 0.05687 0.05955 0.07143 0.07292 0.07966 Eigenvalues --- 0.10100 0.13358 0.15026 0.15979 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16022 0.16116 0.17056 0.18503 Eigenvalues --- 0.22895 0.23990 0.25634 0.28577 0.29466 Eigenvalues --- 0.29579 0.31036 0.32940 0.33336 0.33404 Eigenvalues --- 0.33624 0.33962 0.33989 0.34052 0.34150 Eigenvalues --- 0.34198 0.34246 0.34342 0.34421 0.35084 Eigenvalues --- 0.38552 0.44033 0.46194 0.50926 0.53518 RFO step: Lambda=-1.62796027D-04 EMin= 3.20041491D-03 Quartic linear search produced a step of 0.01084. Iteration 1 RMS(Cart)= 0.02067718 RMS(Int)= 0.00010591 Iteration 2 RMS(Cart)= 0.00018054 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05409 0.00103 0.00000 0.00225 0.00225 2.05634 R2 2.05887 0.00018 0.00000 0.00077 0.00078 2.05964 R3 2.05774 0.00024 0.00000 0.00092 0.00092 2.05867 R4 2.87937 -0.00081 0.00002 -0.00049 -0.00047 2.87890 R5 2.94294 -0.00149 0.00002 -0.00145 -0.00143 2.94151 R6 2.87773 0.00020 0.00002 0.00173 0.00175 2.87948 R7 2.70345 -0.00056 0.00000 -0.00002 -0.00003 2.70342 R8 2.06235 0.00048 0.00000 0.00131 0.00132 2.06366 R9 2.06324 0.00014 0.00000 0.00070 0.00071 2.06395 R10 2.80508 -0.00165 0.00001 -0.00170 -0.00168 2.80339 R11 2.80335 -0.00016 0.00002 0.00078 0.00080 2.80414 R12 2.60872 -0.00014 0.00000 0.00059 0.00058 2.60931 R13 2.07632 0.00033 0.00001 0.00122 0.00123 2.07755 R14 2.06898 0.00022 0.00000 0.00095 0.00095 2.06993 R15 2.05632 0.00031 0.00000 0.00098 0.00099 2.05730 R16 2.06064 0.00032 0.00000 0.00106 0.00106 2.06170 R17 2.05536 0.00026 0.00000 0.00094 0.00095 2.05631 R18 2.05859 0.00018 0.00000 0.00081 0.00082 2.05940 R19 2.68812 -0.00115 -0.00003 -0.00088 -0.00090 2.68722 R20 1.82961 0.00087 0.00000 0.00188 0.00188 1.83149 R21 1.80880 0.00050 0.00001 0.00157 0.00158 1.81038 A1 1.89715 0.00021 0.00000 -0.00007 -0.00008 1.89707 A2 1.88838 0.00022 -0.00001 0.00079 0.00078 1.88916 A3 1.94759 -0.00038 0.00001 -0.00130 -0.00129 1.94630 A4 1.89216 0.00017 0.00000 0.00081 0.00081 1.89297 A5 1.91766 -0.00026 0.00000 -0.00095 -0.00095 1.91671 A6 1.91977 0.00007 0.00000 0.00079 0.00080 1.92057 A7 1.95464 -0.00041 0.00003 -0.00277 -0.00276 1.95188 A8 1.92993 0.00047 -0.00001 0.00370 0.00369 1.93361 A9 1.79207 -0.00014 0.00001 -0.00178 -0.00179 1.79028 A10 1.91420 0.00016 0.00000 0.00192 0.00192 1.91612 A11 1.93988 -0.00046 -0.00004 -0.00414 -0.00419 1.93569 A12 1.93067 0.00038 0.00001 0.00293 0.00295 1.93362 A13 1.88296 0.00084 -0.00002 0.00253 0.00251 1.88547 A14 1.87031 0.00094 0.00003 0.00171 0.00173 1.87203 A15 2.04707 -0.00308 0.00000 -0.00817 -0.00817 2.03890 A16 1.86320 -0.00035 0.00000 0.00128 0.00127 1.86447 A17 1.88474 0.00103 -0.00003 0.00329 0.00326 1.88800 A18 1.90757 0.00080 0.00003 0.00012 0.00014 1.90771 A19 2.19467 -0.00073 0.00000 -0.00346 -0.00348 2.19119 A20 1.97902 -0.00054 -0.00001 -0.00254 -0.00258 1.97644 A21 2.03796 0.00113 0.00000 0.00094 0.00090 2.03886 A22 1.96093 -0.00015 0.00000 -0.00040 -0.00040 1.96053 A23 1.94326 0.00005 0.00000 0.00074 0.00074 1.94400 A24 1.92954 -0.00006 0.00001 -0.00020 -0.00019 1.92935 A25 1.86972 0.00014 -0.00001 0.00064 0.00063 1.87036 A26 1.87891 -0.00002 0.00000 -0.00076 -0.00076 1.87815 A27 1.87784 0.00004 0.00000 -0.00002 -0.00003 1.87781 A28 1.92410 0.00002 0.00000 0.00038 0.00038 1.92448 A29 1.92767 0.00007 0.00001 0.00053 0.00054 1.92821 A30 1.92462 -0.00015 0.00001 -0.00043 -0.00043 1.92420 A31 1.89544 -0.00001 -0.00001 -0.00008 -0.00009 1.89536 A32 1.89526 0.00006 0.00000 -0.00003 -0.00003 1.89522 A33 1.89601 0.00001 0.00000 -0.00039 -0.00039 1.89562 A34 1.92861 -0.00239 0.00003 -0.00497 -0.00495 1.92366 A35 1.76773 -0.00196 0.00005 -0.00609 -0.00604 1.76169 A36 1.92353 -0.00044 0.00003 -0.00057 -0.00055 1.92298 D1 1.03568 -0.00046 -0.00001 -0.00644 -0.00645 1.02923 D2 -3.10690 -0.00020 0.00000 -0.00326 -0.00326 -3.11016 D3 -1.04680 0.00037 0.00002 0.00086 0.00087 -1.04593 D4 -1.06989 -0.00029 -0.00002 -0.00486 -0.00487 -1.07476 D5 1.07072 -0.00004 -0.00001 -0.00168 -0.00169 1.06903 D6 3.13082 0.00053 0.00001 0.00244 0.00244 3.13326 D7 3.13163 -0.00039 -0.00001 -0.00576 -0.00577 3.12586 D8 -1.01094 -0.00013 -0.00001 -0.00258 -0.00258 -1.01353 D9 1.04915 0.00044 0.00001 0.00154 0.00155 1.05070 D10 2.88255 0.00061 -0.00025 0.02305 0.02279 2.90534 D11 0.88198 0.00013 -0.00025 0.01948 0.01923 0.90121 D12 -1.26933 0.00048 -0.00032 0.02371 0.02339 -1.24594 D13 0.73303 0.00017 -0.00026 0.01885 0.01860 0.75163 D14 -1.26754 -0.00030 -0.00026 0.01529 0.01504 -1.25250 D15 2.86434 0.00005 -0.00032 0.01952 0.01919 2.88353 D16 -1.40738 -0.00010 -0.00025 0.01660 0.01636 -1.39102 D17 2.87524 -0.00057 -0.00024 0.01304 0.01280 2.88804 D18 0.72393 -0.00023 -0.00031 0.01727 0.01696 0.74089 D19 -1.16076 0.00015 0.00001 0.00109 0.00110 -1.15966 D20 3.02766 0.00011 0.00001 0.00060 0.00061 3.02827 D21 0.93184 0.00014 0.00001 0.00102 0.00103 0.93286 D22 1.00327 0.00007 0.00004 0.00143 0.00147 1.00474 D23 -1.09150 0.00002 0.00004 0.00094 0.00098 -1.09052 D24 3.09586 0.00006 0.00004 0.00136 0.00140 3.09726 D25 -3.13406 -0.00016 0.00000 -0.00052 -0.00053 -3.13458 D26 1.05436 -0.00020 0.00000 -0.00101 -0.00101 1.05334 D27 -1.04146 -0.00016 -0.00001 -0.00059 -0.00060 -1.04206 D28 -3.13002 -0.00099 -0.00020 -0.02108 -0.02128 3.13189 D29 1.06042 -0.00020 -0.00023 -0.01479 -0.01502 1.04539 D30 -1.07045 -0.00035 -0.00020 -0.01643 -0.01663 -1.08708 D31 1.30365 -0.00013 0.00006 -0.01147 -0.01139 1.29226 D32 -1.42483 -0.00001 0.00008 0.00221 0.00229 -1.42254 D33 -2.84915 -0.00036 0.00000 -0.01120 -0.01119 -2.86034 D34 0.70556 -0.00024 0.00002 0.00248 0.00249 0.70804 D35 -0.82855 0.00021 -0.00001 -0.00783 -0.00783 -0.83638 D36 2.72615 0.00033 0.00002 0.00584 0.00585 2.73200 D37 -1.59562 0.00035 -0.00001 0.00827 0.00826 -1.58736 D38 2.59025 0.00023 -0.00001 0.00721 0.00721 2.59746 D39 0.50386 0.00018 -0.00001 0.00689 0.00689 0.51075 D40 1.12057 -0.00014 -0.00004 -0.00658 -0.00662 1.11395 D41 -0.97675 -0.00026 -0.00003 -0.00764 -0.00767 -0.98442 D42 -3.06314 -0.00031 -0.00004 -0.00796 -0.00799 -3.07113 D43 3.01449 -0.00041 -0.00005 -0.01245 -0.01251 3.00199 D44 0.24646 0.00013 -0.00003 0.00095 0.00092 0.24739 D45 -1.58283 -0.00016 0.00035 -0.02156 -0.02121 -1.60404 Item Value Threshold Converged? Maximum Force 0.003084 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.061807 0.001800 NO RMS Displacement 0.020703 0.001200 NO Predicted change in Energy=-8.174614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.005050 -1.778546 -1.314021 2 6 0 0.932951 -1.682674 -0.753737 3 1 0 1.022707 -2.533381 -0.078342 4 1 0 1.762215 -1.713608 -1.459537 5 6 0 0.973243 -0.384493 0.042505 6 6 0 -0.209014 -0.286523 1.050283 7 1 0 0.006109 0.527644 1.745563 8 1 0 -0.213524 -1.208887 1.635186 9 6 0 -1.559247 -0.061937 0.478289 10 6 0 -2.373711 -1.076778 -0.234923 11 1 0 -2.194742 -1.068868 -1.319620 12 1 0 -3.445203 -0.907672 -0.082859 13 1 0 -2.143399 -2.076421 0.129618 14 6 0 2.296681 -0.246323 0.784969 15 1 0 2.379066 -1.013408 1.556383 16 1 0 2.367380 0.730892 1.258387 17 1 0 3.130948 -0.358662 0.092858 18 8 0 0.857529 0.610859 -0.978509 19 8 0 0.865119 1.910350 -0.401106 20 1 0 -0.084025 2.061778 -0.276546 21 8 0 -1.809973 1.262009 0.176837 22 1 0 -2.636751 1.341383 -0.300581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088169 0.000000 3 H 1.769832 1.089916 0.000000 4 H 1.764376 1.089399 1.768219 0.000000 5 C 2.172773 1.523449 2.152851 2.155262 0.000000 6 C 2.803906 2.551041 2.799876 3.495928 1.556581 7 H 3.831392 3.462808 3.705398 4.287165 2.160497 8 H 3.011661 2.691808 2.493738 3.706157 2.150505 9 C 2.933623 3.218032 3.617231 4.185128 2.589876 10 C 2.704705 3.401513 3.698901 4.360174 3.429041 11 H 2.311440 3.237197 3.746672 4.011580 3.515663 12 H 3.765424 4.496547 4.754489 5.446281 4.451078 13 H 2.605504 3.224792 3.205665 4.232123 3.547346 14 C 3.464829 2.508083 2.756619 2.734298 1.523755 15 H 3.802711 2.806389 2.611964 3.156986 2.159560 16 H 4.300600 3.454205 3.774979 3.705255 2.160109 17 H 3.710339 2.702021 3.033709 2.473709 2.158447 18 O 2.559012 2.305754 3.274725 2.540274 1.430589 19 O 3.896291 3.610924 4.458223 3.880480 2.339826 20 H 3.978991 3.909331 4.730711 4.365960 2.683999 21 O 3.842127 4.130467 4.742803 4.928747 3.236558 22 H 4.211903 4.700324 5.334306 5.479695 4.016020 6 7 8 9 10 6 C 0.000000 7 H 1.092044 0.000000 8 H 1.092194 1.753843 0.000000 9 C 1.483491 2.098554 2.113025 0.000000 10 C 2.638592 3.487124 2.860273 1.483888 0.000000 11 H 3.189298 4.097310 3.560296 2.156442 1.099391 12 H 3.484646 4.161107 3.672350 2.141725 1.095360 13 H 2.791631 3.743370 2.596876 2.126253 1.088678 14 C 2.520022 2.601631 2.819668 3.872496 4.852050 15 H 2.735444 2.835763 2.601143 4.192600 5.079535 16 H 2.777813 2.419555 3.250505 4.081118 5.289195 17 H 3.475228 3.644391 3.779834 4.715350 5.560971 18 O 2.461464 2.855242 3.360064 2.900986 3.720477 19 O 2.843684 2.694060 3.878092 3.246660 4.409146 20 H 2.700113 2.539806 3.790612 2.693737 3.885218 21 O 2.392473 2.509651 3.283406 1.380786 2.440752 22 H 3.220065 3.439998 4.015358 1.933122 2.433311 11 12 13 14 15 11 H 0.000000 12 H 1.766130 0.000000 13 H 1.765812 1.762332 0.000000 14 C 5.027798 5.844633 4.846963 0.000000 15 H 5.403165 6.051479 4.859871 1.091003 0.000000 16 H 5.540597 6.186271 5.431597 1.088151 1.769610 17 H 5.555399 6.601367 5.547141 1.089788 1.770853 18 O 3.500600 4.649906 4.177916 2.432235 3.373276 19 O 4.368313 5.159593 5.022667 2.847346 3.830425 20 H 3.917151 4.489172 4.640116 3.481652 4.345482 21 O 2.796502 2.729274 3.355371 4.416955 4.962732 22 H 2.653889 2.399844 3.479922 5.295089 5.843952 16 17 18 19 20 16 H 0.000000 17 H 1.768791 0.000000 18 O 2.701437 2.693739 0.000000 19 O 2.530184 3.244441 1.422016 0.000000 20 H 3.183813 4.041168 1.866666 0.969185 0.000000 21 O 4.347656 5.200608 2.978991 2.812558 1.955526 22 H 5.276780 6.025885 3.633627 3.549214 2.652537 21 22 21 O 0.000000 22 H 0.958014 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.022406 -1.782731 -1.307447 2 6 0 0.949778 -1.677485 -0.747971 3 1 0 1.045775 -2.524149 -0.068368 4 1 0 1.779022 -1.706064 -1.453895 5 6 0 0.981111 -0.375089 0.041765 6 6 0 -0.201498 -0.280470 1.049451 7 1 0 0.008063 0.538665 1.740582 8 1 0 -0.199285 -1.199910 1.638953 9 6 0 -1.553467 -0.068323 0.476810 10 6 0 -2.360936 -1.092463 -0.231043 11 1 0 -2.182365 -1.088704 -1.315829 12 1 0 -3.433552 -0.930202 -0.079455 13 1 0 -2.123427 -2.088615 0.138405 14 6 0 2.303766 -0.223832 0.783071 15 1 0 2.391829 -0.986450 1.558277 16 1 0 2.367681 0.756212 1.251580 17 1 0 3.138593 -0.333710 0.091241 18 8 0 0.858024 0.614304 -0.984166 19 8 0 0.856577 1.916685 -0.413262 20 1 0 -0.093578 2.062000 -0.289131 21 8 0 -1.813670 1.252289 0.168838 22 1 0 -2.641138 1.323414 -0.308684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1599255 1.3394549 1.0483234 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.4854262594 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.4702578546 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.93D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000007 -0.002246 0.001112 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.036703954 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000170209 0.000084225 0.000070014 2 6 0.000071514 0.000192916 0.000131499 3 1 -0.000013708 0.000053802 0.000004948 4 1 -0.000014328 0.000026668 0.000087688 5 6 -0.000230119 -0.000009512 0.000139257 6 6 0.000231104 -0.000143744 0.000049078 7 1 0.000087179 -0.000102084 -0.000132805 8 1 -0.000015662 0.000071547 -0.000088729 9 6 -0.000128984 -0.000060784 -0.000256239 10 6 -0.000085428 0.000067324 0.000042527 11 1 -0.000021194 0.000050646 0.000127074 12 1 0.000150965 0.000021066 0.000025934 13 1 0.000052733 0.000091249 -0.000013151 14 6 -0.000287780 0.000040588 -0.000174124 15 1 -0.000058619 0.000031929 -0.000074390 16 1 -0.000075499 -0.000014176 -0.000041038 17 1 -0.000112668 0.000011241 -0.000014976 18 8 -0.000158581 -0.000008635 -0.000052226 19 8 0.000560492 0.000201294 0.000069831 20 1 -0.000008227 -0.000530587 -0.000002387 21 8 -0.000394583 0.000139601 0.000013765 22 1 0.000281185 -0.000214576 0.000088450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560492 RMS 0.000155061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000880246 RMS 0.000186391 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 DE= -6.79D-05 DEPred=-8.17D-05 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 1.2613D-01 2.2755D-01 Trust test= 8.31D-01 RLast= 7.58D-02 DXMaxT set to 1.26D-01 ITU= 1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00320 0.00337 0.00420 0.00830 0.00881 Eigenvalues --- 0.01328 0.01641 0.01969 0.03323 0.04599 Eigenvalues --- 0.05213 0.05457 0.05521 0.05613 0.05643 Eigenvalues --- 0.05688 0.06146 0.07147 0.07295 0.08429 Eigenvalues --- 0.10025 0.13306 0.15407 0.15935 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16034 0.16142 0.17063 0.18194 Eigenvalues --- 0.23162 0.24454 0.25754 0.28330 0.29376 Eigenvalues --- 0.30193 0.31078 0.33052 0.33292 0.33553 Eigenvalues --- 0.33962 0.33977 0.34029 0.34128 0.34184 Eigenvalues --- 0.34234 0.34285 0.34381 0.34780 0.35713 Eigenvalues --- 0.38395 0.42245 0.46184 0.51158 0.53687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-7.41980886D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85541 0.14459 Iteration 1 RMS(Cart)= 0.00836312 RMS(Int)= 0.00002139 Iteration 2 RMS(Cart)= 0.00003004 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05634 -0.00019 -0.00033 0.00014 -0.00018 2.05616 R2 2.05964 -0.00004 -0.00011 0.00009 -0.00002 2.05962 R3 2.05867 -0.00007 -0.00013 0.00005 -0.00009 2.05858 R4 2.87890 -0.00046 0.00007 -0.00148 -0.00142 2.87749 R5 2.94151 -0.00022 0.00021 -0.00126 -0.00105 2.94046 R6 2.87948 -0.00061 -0.00025 -0.00128 -0.00153 2.87795 R7 2.70342 -0.00028 0.00000 -0.00038 -0.00037 2.70305 R8 2.06366 -0.00014 -0.00019 0.00001 -0.00018 2.06348 R9 2.06395 -0.00011 -0.00010 -0.00010 -0.00020 2.06374 R10 2.80339 0.00014 0.00024 -0.00042 -0.00018 2.80321 R11 2.80414 -0.00030 -0.00012 -0.00060 -0.00071 2.80343 R12 2.60931 -0.00007 -0.00008 0.00000 -0.00009 2.60922 R13 2.07755 -0.00013 -0.00018 -0.00003 -0.00021 2.07734 R14 2.06993 -0.00014 -0.00014 -0.00011 -0.00025 2.06968 R15 2.05730 -0.00008 -0.00014 0.00007 -0.00008 2.05723 R16 2.06170 -0.00008 -0.00015 0.00007 -0.00008 2.06161 R17 2.05631 -0.00003 -0.00014 0.00012 -0.00002 2.05629 R18 2.05940 -0.00008 -0.00012 0.00000 -0.00012 2.05928 R19 2.68722 -0.00027 0.00013 -0.00064 -0.00051 2.68671 R20 1.83149 -0.00008 -0.00027 0.00043 0.00015 1.83165 R21 1.81038 -0.00030 -0.00023 -0.00012 -0.00035 1.81003 A1 1.89707 0.00005 0.00001 0.00038 0.00039 1.89746 A2 1.88916 0.00005 -0.00011 0.00041 0.00030 1.88946 A3 1.94630 -0.00004 0.00019 -0.00055 -0.00037 1.94593 A4 1.89297 0.00003 -0.00012 0.00034 0.00022 1.89319 A5 1.91671 -0.00003 0.00014 -0.00036 -0.00022 1.91649 A6 1.92057 -0.00006 -0.00012 -0.00018 -0.00029 1.92027 A7 1.95188 0.00003 0.00040 -0.00014 0.00026 1.95215 A8 1.93361 0.00001 -0.00053 0.00030 -0.00023 1.93338 A9 1.79028 0.00001 0.00026 -0.00020 0.00006 1.79034 A10 1.91612 -0.00008 -0.00028 -0.00045 -0.00073 1.91538 A11 1.93569 0.00019 0.00061 0.00095 0.00156 1.93725 A12 1.93362 -0.00015 -0.00043 -0.00043 -0.00086 1.93277 A13 1.88547 -0.00019 -0.00036 -0.00011 -0.00048 1.88500 A14 1.87203 -0.00014 -0.00025 -0.00012 -0.00037 1.87167 A15 2.03890 0.00043 0.00118 -0.00074 0.00044 2.03934 A16 1.86447 0.00008 -0.00018 0.00024 0.00006 1.86453 A17 1.88800 -0.00004 -0.00047 0.00099 0.00051 1.88852 A18 1.90771 -0.00015 -0.00002 -0.00019 -0.00021 1.90751 A19 2.19119 -0.00008 0.00050 -0.00039 0.00012 2.19130 A20 1.97644 0.00030 0.00037 0.00016 0.00054 1.97698 A21 2.03886 -0.00020 -0.00013 0.00038 0.00026 2.03911 A22 1.96053 -0.00003 0.00006 -0.00024 -0.00018 1.96035 A23 1.94400 -0.00007 -0.00011 -0.00018 -0.00028 1.94372 A24 1.92935 -0.00006 0.00003 -0.00035 -0.00032 1.92903 A25 1.87036 0.00005 -0.00009 0.00036 0.00027 1.87063 A26 1.87815 0.00005 0.00011 0.00008 0.00019 1.87834 A27 1.87781 0.00007 0.00000 0.00037 0.00038 1.87819 A28 1.92448 -0.00005 -0.00006 -0.00010 -0.00015 1.92433 A29 1.92821 -0.00009 -0.00008 -0.00031 -0.00038 1.92783 A30 1.92420 -0.00009 0.00006 -0.00061 -0.00055 1.92365 A31 1.89536 0.00007 0.00001 0.00040 0.00041 1.89577 A32 1.89522 0.00008 0.00001 0.00041 0.00042 1.89564 A33 1.89562 0.00008 0.00006 0.00024 0.00029 1.89591 A34 1.92366 -0.00070 0.00072 -0.00263 -0.00192 1.92175 A35 1.76169 -0.00088 0.00087 -0.00574 -0.00487 1.75682 A36 1.92298 -0.00033 0.00008 -0.00162 -0.00154 1.92144 D1 1.02923 0.00014 0.00093 0.00646 0.00739 1.03662 D2 -3.11016 0.00006 0.00047 0.00599 0.00646 -3.10369 D3 -1.04593 -0.00010 -0.00013 0.00552 0.00540 -1.04054 D4 -1.07476 0.00012 0.00070 0.00659 0.00729 -1.06747 D5 1.06903 0.00004 0.00024 0.00612 0.00636 1.07539 D6 3.13326 -0.00012 -0.00035 0.00564 0.00529 3.13855 D7 3.12586 0.00013 0.00083 0.00650 0.00733 3.13319 D8 -1.01353 0.00005 0.00037 0.00603 0.00641 -1.00712 D9 1.05070 -0.00011 -0.00022 0.00556 0.00534 1.05603 D10 2.90534 -0.00012 -0.00330 -0.00739 -0.01068 2.89466 D11 0.90121 -0.00004 -0.00278 -0.00755 -0.01033 0.89088 D12 -1.24594 -0.00002 -0.00338 -0.00669 -0.01007 -1.25601 D13 0.75163 -0.00009 -0.00269 -0.00735 -0.01004 0.74159 D14 -1.25250 -0.00001 -0.00217 -0.00751 -0.00968 -1.26219 D15 2.88353 0.00001 -0.00278 -0.00665 -0.00943 2.87410 D16 -1.39102 0.00003 -0.00237 -0.00713 -0.00950 -1.40052 D17 2.88804 0.00011 -0.00185 -0.00730 -0.00915 2.87889 D18 0.74089 0.00013 -0.00245 -0.00644 -0.00889 0.73200 D19 -1.15966 -0.00001 -0.00016 0.00141 0.00125 -1.15841 D20 3.02827 -0.00002 -0.00009 0.00118 0.00109 3.02936 D21 0.93286 -0.00001 -0.00015 0.00147 0.00132 0.93419 D22 1.00474 -0.00003 -0.00021 0.00112 0.00091 1.00565 D23 -1.09052 -0.00003 -0.00014 0.00089 0.00075 -1.08977 D24 3.09726 -0.00002 -0.00020 0.00118 0.00098 3.09824 D25 -3.13458 0.00005 0.00008 0.00173 0.00180 -3.13278 D26 1.05334 0.00005 0.00015 0.00149 0.00164 1.05498 D27 -1.04206 0.00006 0.00009 0.00179 0.00187 -1.04019 D28 3.13189 0.00028 0.00308 0.00421 0.00729 3.13918 D29 1.04539 0.00015 0.00217 0.00404 0.00621 1.05160 D30 -1.08708 0.00023 0.00240 0.00426 0.00666 -1.08042 D31 1.29226 -0.00003 0.00165 -0.00384 -0.00220 1.29006 D32 -1.42254 -0.00005 -0.00033 -0.00436 -0.00469 -1.42723 D33 -2.86034 -0.00001 0.00162 -0.00372 -0.00210 -2.86244 D34 0.70804 -0.00004 -0.00036 -0.00424 -0.00460 0.70345 D35 -0.83638 -0.00003 0.00113 -0.00299 -0.00186 -0.83824 D36 2.73200 -0.00005 -0.00085 -0.00351 -0.00436 2.72765 D37 -1.58736 -0.00010 -0.00119 -0.00263 -0.00382 -1.59118 D38 2.59746 -0.00009 -0.00104 -0.00280 -0.00385 2.59361 D39 0.51075 -0.00010 -0.00100 -0.00293 -0.00392 0.50682 D40 1.11395 0.00004 0.00096 -0.00215 -0.00119 1.11276 D41 -0.98442 0.00004 0.00111 -0.00232 -0.00121 -0.98563 D42 -3.07113 0.00004 0.00116 -0.00245 -0.00129 -3.07242 D43 3.00199 -0.00005 0.00181 -0.00510 -0.00329 2.99870 D44 0.24739 -0.00009 -0.00013 -0.00537 -0.00551 0.24188 D45 -1.60404 0.00038 0.00307 0.00407 0.00713 -1.59691 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.028224 0.001800 NO RMS Displacement 0.008364 0.001200 NO Predicted change in Energy=-1.107322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.012509 -1.786083 -1.314342 2 6 0 0.937335 -1.687483 -0.749656 3 1 0 1.024456 -2.535366 -0.070393 4 1 0 1.770431 -1.719912 -1.450791 5 6 0 0.972013 -0.386892 0.041467 6 6 0 -0.209205 -0.290723 1.049777 7 1 0 0.008426 0.519953 1.748200 8 1 0 -0.214988 -1.215498 1.630647 9 6 0 -1.559444 -0.061477 0.479898 10 6 0 -2.375171 -1.070911 -0.238737 11 1 0 -2.199549 -1.053933 -1.323765 12 1 0 -3.446112 -0.903700 -0.081727 13 1 0 -2.142621 -2.073125 0.117102 14 6 0 2.294343 -0.240591 0.782679 15 1 0 2.380566 -1.005403 1.555868 16 1 0 2.360196 0.738265 1.253378 17 1 0 3.128448 -0.350610 0.090101 18 8 0 0.853276 0.604192 -0.983069 19 8 0 0.865374 1.904741 -0.408794 20 1 0 -0.083565 2.050932 -0.276051 21 8 0 -1.810905 1.264673 0.189144 22 1 0 -2.636403 1.345684 -0.289842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088071 0.000000 3 H 1.769992 1.089905 0.000000 4 H 1.764452 1.089354 1.768316 0.000000 5 C 2.171774 1.522700 2.152024 2.154356 0.000000 6 C 2.806122 2.550187 2.795555 3.494909 1.556026 7 H 3.833665 3.460481 3.697915 4.284297 2.159585 8 H 3.008369 2.686346 2.484313 3.700214 2.149663 9 C 2.943569 3.223291 3.619322 4.191186 2.589670 10 C 2.714666 3.407917 3.705460 4.367642 3.427833 11 H 2.330093 3.251312 3.762950 4.027457 3.516760 12 H 3.776241 4.502783 4.759038 5.454619 4.449955 13 H 2.603077 3.222750 3.206119 4.230251 3.542604 14 C 3.463064 2.506594 2.757959 2.729700 1.522943 15 H 3.802008 2.804209 2.612383 3.150046 2.158701 16 H 4.298507 3.452670 3.775345 3.701755 2.159111 17 H 3.707037 2.700629 3.037383 2.468511 2.157289 18 O 2.555396 2.305064 3.274004 2.541928 1.430391 19 O 3.894815 3.609077 4.455825 3.878530 2.337881 20 H 3.976175 3.904137 4.722726 4.363093 2.675453 21 O 3.859070 4.141183 4.748361 4.941974 3.239461 22 H 4.227801 4.709898 5.339719 5.492347 4.016497 6 7 8 9 10 6 C 0.000000 7 H 1.091949 0.000000 8 H 1.092086 1.753717 0.000000 9 C 1.483395 2.098778 2.112712 0.000000 10 C 2.638251 3.487162 2.860401 1.483511 0.000000 11 H 3.190244 4.097467 3.562742 2.155899 1.099280 12 H 3.483333 4.160439 3.670096 2.141093 1.095229 13 H 2.790150 3.743199 2.596558 2.125663 1.088638 14 C 2.518255 2.595395 2.822451 3.869811 4.851503 15 H 2.733828 2.826792 2.605117 4.191944 5.083497 16 H 2.775264 2.413158 3.254396 4.074486 5.284243 17 H 3.473399 3.638917 3.781518 4.712948 5.560287 18 O 2.462154 2.860192 3.359162 2.899069 3.712529 19 O 2.846439 2.702706 3.881030 3.245848 4.402790 20 H 2.693873 2.539675 3.784486 2.685507 3.872823 21 O 2.392778 2.509030 3.282702 1.380740 2.440580 22 H 3.219270 3.439559 4.013874 1.931953 2.431211 11 12 13 14 15 11 H 0.000000 12 H 1.766111 0.000000 13 H 1.765811 1.762435 0.000000 14 C 5.029284 5.842922 4.846424 0.000000 15 H 5.410369 6.053284 4.865111 1.090960 0.000000 16 H 5.535785 6.179949 5.428664 1.088142 1.769829 17 H 5.557088 6.600021 5.545445 1.089725 1.771032 18 O 3.490729 4.644447 4.165789 2.430679 3.371886 19 O 4.357141 5.155893 5.014780 2.839720 3.824218 20 H 3.900676 4.480439 4.626243 3.467915 4.332327 21 O 2.795688 2.729306 3.355014 4.412615 4.958792 22 H 2.649151 2.399723 3.478172 5.289502 5.839884 16 17 18 19 20 16 H 0.000000 17 H 1.768919 0.000000 18 O 2.700089 2.690679 0.000000 19 O 2.521502 3.233730 1.421747 0.000000 20 H 3.167683 4.027220 1.862955 0.969267 0.000000 21 O 4.336795 5.197708 2.984657 2.815971 1.954051 22 H 5.264645 6.021236 3.634313 3.548118 2.648499 21 22 21 O 0.000000 22 H 0.957829 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.038412 -1.790938 -1.305204 2 6 0 0.961353 -1.679303 -0.739858 3 1 0 1.056161 -2.521949 -0.055130 4 1 0 1.795763 -1.707607 -1.439609 5 6 0 0.981547 -0.373462 0.043078 6 6 0 -0.202069 -0.283055 1.049107 7 1 0 0.006224 0.534197 1.742697 8 1 0 -0.199227 -1.204160 1.635800 9 6 0 -1.553750 -0.071263 0.475902 10 6 0 -2.358040 -1.093519 -0.237480 11 1 0 -2.181013 -1.081581 -1.322346 12 1 0 -3.430867 -0.936310 -0.083028 13 1 0 -2.115756 -2.091032 0.125010 14 6 0 2.301223 -0.208941 0.785200 15 1 0 2.394145 -0.967939 1.563326 16 1 0 2.356356 0.773487 1.249795 17 1 0 3.137424 -0.314766 0.094498 18 8 0 0.854163 0.609873 -0.987865 19 8 0 0.852097 1.914072 -0.421804 20 1 0 -0.098484 2.051360 -0.291315 21 8 0 -1.818357 1.250379 0.176423 22 1 0 -2.643940 1.319901 -0.304220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1615269 1.3388278 1.0489864 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.5799797281 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.5648068958 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.93D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001019 0.000409 -0.001404 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.036712786 A.U. after 13 cycles NFock= 13 Conv=0.11D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000025897 0.000015564 0.000015584 2 6 0.000056921 -0.000068444 0.000043191 3 1 -0.000016352 0.000010146 -0.000052779 4 1 -0.000048749 -0.000019404 0.000023369 5 6 0.000061433 -0.000102001 -0.000108391 6 6 0.000009497 0.000010059 0.000088440 7 1 -0.000050116 -0.000032562 -0.000058468 8 1 -0.000000351 0.000047308 0.000000373 9 6 -0.000006803 -0.000110194 -0.000004132 10 6 -0.000027636 0.000005637 0.000020047 11 1 0.000019623 0.000016840 0.000041401 12 1 0.000047127 -0.000011933 0.000007617 13 1 0.000012680 0.000057637 -0.000020850 14 6 0.000028537 0.000010235 -0.000004051 15 1 -0.000016819 0.000021466 -0.000044546 16 1 -0.000005318 -0.000063575 -0.000027488 17 1 -0.000021555 0.000005137 0.000027241 18 8 0.000117427 -0.000279916 -0.000007657 19 8 -0.000251410 0.000187225 -0.000048010 20 1 0.000100440 0.000265336 0.000166922 21 8 -0.000138267 0.000072475 -0.000026983 22 1 0.000103796 -0.000037037 -0.000030832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279916 RMS 0.000080879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591545 RMS 0.000090086 Search for a local minimum. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 DE= -8.83D-06 DEPred=-1.11D-05 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 2.1213D-01 1.2154D-01 Trust test= 7.98D-01 RLast= 4.05D-02 DXMaxT set to 1.26D-01 ITU= 1 1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00301 0.00337 0.00451 0.00788 0.00879 Eigenvalues --- 0.01362 0.01512 0.01934 0.03330 0.04638 Eigenvalues --- 0.05419 0.05463 0.05540 0.05618 0.05649 Eigenvalues --- 0.05696 0.06092 0.07151 0.07297 0.08424 Eigenvalues --- 0.10034 0.13298 0.15662 0.15946 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16034 0.17046 0.18077 0.18832 Eigenvalues --- 0.23533 0.24441 0.25702 0.27633 0.29320 Eigenvalues --- 0.30388 0.31402 0.33056 0.33348 0.33513 Eigenvalues --- 0.33874 0.33960 0.33991 0.34088 0.34172 Eigenvalues --- 0.34215 0.34249 0.34373 0.34587 0.37572 Eigenvalues --- 0.39002 0.45196 0.46211 0.50745 0.53369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.64955681D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80957 0.15919 0.03124 Iteration 1 RMS(Cart)= 0.00300650 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000512 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 2.05616 -0.00003 -0.00004 -0.00009 -0.00012 2.05603 R2 2.05962 -0.00004 -0.00002 -0.00009 -0.00011 2.05951 R3 2.05858 -0.00005 -0.00001 -0.00012 -0.00014 2.05844 R4 2.87749 0.00004 0.00028 -0.00046 -0.00018 2.87731 R5 2.94046 0.00003 0.00024 -0.00042 -0.00018 2.94028 R6 2.87795 -0.00004 0.00024 -0.00057 -0.00033 2.87761 R7 2.70305 0.00004 0.00007 -0.00011 -0.00004 2.70301 R8 2.06348 -0.00007 -0.00001 -0.00018 -0.00019 2.06330 R9 2.06374 -0.00004 0.00002 -0.00016 -0.00014 2.06360 R10 2.80321 0.00000 0.00009 -0.00022 -0.00013 2.80308 R11 2.80343 -0.00010 0.00011 -0.00042 -0.00031 2.80312 R12 2.60922 0.00005 0.00000 -0.00009 -0.00009 2.60913 R13 2.07734 -0.00004 0.00000 -0.00013 -0.00013 2.07721 R14 2.06968 -0.00005 0.00002 -0.00018 -0.00016 2.06952 R15 2.05723 -0.00006 -0.00002 -0.00014 -0.00016 2.05707 R16 2.06161 -0.00005 -0.00002 -0.00011 -0.00013 2.06148 R17 2.05629 -0.00007 -0.00003 -0.00014 -0.00017 2.05612 R18 2.05928 -0.00003 0.00000 -0.00010 -0.00011 2.05918 R19 2.68671 0.00046 0.00012 0.00030 0.00043 2.68714 R20 1.83165 -0.00004 -0.00009 0.00004 -0.00005 1.83160 R21 1.81003 -0.00008 0.00002 -0.00023 -0.00022 1.80982 A1 1.89746 -0.00001 -0.00007 0.00004 -0.00003 1.89743 A2 1.88946 -0.00001 -0.00008 -0.00001 -0.00010 1.88936 A3 1.94593 -0.00003 0.00011 -0.00035 -0.00024 1.94569 A4 1.89319 -0.00003 -0.00007 0.00008 0.00001 1.89320 A5 1.91649 0.00005 0.00007 0.00017 0.00024 1.91673 A6 1.92027 0.00003 0.00003 0.00008 0.00011 1.92038 A7 1.95215 -0.00004 0.00004 0.00005 0.00009 1.95223 A8 1.93338 -0.00005 -0.00007 -0.00013 -0.00020 1.93318 A9 1.79034 0.00008 0.00004 0.00042 0.00046 1.79080 A10 1.91538 0.00009 0.00008 -0.00001 0.00007 1.91545 A11 1.93725 -0.00008 -0.00017 -0.00040 -0.00057 1.93668 A12 1.93277 -0.00001 0.00007 0.00009 0.00016 1.93293 A13 1.88500 0.00007 0.00001 0.00001 0.00002 1.88502 A14 1.87167 0.00006 0.00002 0.00043 0.00045 1.87212 A15 2.03934 -0.00017 0.00017 -0.00097 -0.00080 2.03855 A16 1.86453 -0.00002 -0.00005 0.00014 0.00009 1.86462 A17 1.88852 0.00006 -0.00020 0.00018 -0.00002 1.88849 A18 1.90751 0.00002 0.00003 0.00028 0.00032 1.90783 A19 2.19130 -0.00008 0.00009 -0.00048 -0.00039 2.19091 A20 1.97698 0.00011 -0.00002 -0.00014 -0.00016 1.97681 A21 2.03911 -0.00004 -0.00008 -0.00007 -0.00015 2.03896 A22 1.96035 -0.00004 0.00005 -0.00033 -0.00029 1.96006 A23 1.94372 0.00001 0.00003 0.00002 0.00005 1.94377 A24 1.92903 -0.00002 0.00007 -0.00022 -0.00015 1.92888 A25 1.87063 0.00003 -0.00007 0.00028 0.00021 1.87084 A26 1.87834 0.00001 -0.00001 0.00003 0.00001 1.87836 A27 1.87819 0.00001 -0.00007 0.00027 0.00019 1.87838 A28 1.92433 -0.00003 0.00002 -0.00026 -0.00024 1.92409 A29 1.92783 0.00000 0.00006 -0.00002 0.00004 1.92787 A30 1.92365 0.00002 0.00012 -0.00014 -0.00002 1.92363 A31 1.89577 0.00001 -0.00008 0.00017 0.00010 1.89586 A32 1.89564 0.00000 -0.00008 0.00014 0.00006 1.89570 A33 1.89591 0.00000 -0.00004 0.00011 0.00007 1.89598 A34 1.92175 0.00020 0.00052 0.00019 0.00070 1.92245 A35 1.75682 0.00059 0.00112 0.00109 0.00221 1.75903 A36 1.92144 -0.00004 0.00031 -0.00064 -0.00033 1.92111 D1 1.03662 -0.00003 -0.00121 0.00377 0.00257 1.03919 D2 -3.10369 0.00002 -0.00113 0.00371 0.00258 -3.10112 D3 -1.04054 0.00003 -0.00105 0.00398 0.00293 -1.03761 D4 -1.06747 -0.00003 -0.00124 0.00383 0.00260 -1.06487 D5 1.07539 0.00003 -0.00116 0.00377 0.00261 1.07800 D6 3.13855 0.00003 -0.00108 0.00404 0.00296 3.14151 D7 3.13319 -0.00004 -0.00122 0.00358 0.00236 3.13556 D8 -1.00712 0.00001 -0.00114 0.00351 0.00237 -1.00475 D9 1.05603 0.00002 -0.00106 0.00379 0.00272 1.05876 D10 2.89466 0.00003 0.00132 0.00122 0.00254 2.89720 D11 0.89088 -0.00001 0.00137 0.00083 0.00220 0.89308 D12 -1.25601 0.00003 0.00119 0.00078 0.00197 -1.25405 D13 0.74159 0.00005 0.00133 0.00135 0.00269 0.74427 D14 -1.26219 0.00001 0.00137 0.00097 0.00234 -1.25985 D15 2.87410 0.00006 0.00120 0.00092 0.00211 2.87622 D16 -1.40052 0.00006 0.00130 0.00152 0.00282 -1.39770 D17 2.87889 0.00002 0.00134 0.00113 0.00247 2.88136 D18 0.73200 0.00006 0.00116 0.00108 0.00224 0.73424 D19 -1.15841 0.00003 -0.00027 0.00169 0.00142 -1.15699 D20 3.02936 0.00004 -0.00023 0.00165 0.00143 3.03078 D21 0.93419 0.00003 -0.00028 0.00161 0.00133 0.93551 D22 1.00565 0.00001 -0.00022 0.00166 0.00144 1.00709 D23 -1.08977 0.00001 -0.00017 0.00162 0.00145 -1.08833 D24 3.09824 0.00001 -0.00023 0.00158 0.00135 3.09959 D25 -3.13278 -0.00003 -0.00033 0.00121 0.00088 -3.13190 D26 1.05498 -0.00003 -0.00028 0.00117 0.00089 1.05587 D27 -1.04019 -0.00004 -0.00034 0.00113 0.00079 -1.03940 D28 3.13918 0.00006 -0.00072 0.00184 0.00112 3.14029 D29 1.05160 0.00010 -0.00071 0.00173 0.00102 1.05262 D30 -1.08042 0.00005 -0.00075 0.00196 0.00121 -1.07921 D31 1.29006 -0.00003 0.00077 -0.00174 -0.00097 1.28910 D32 -1.42723 0.00001 0.00082 0.00010 0.00092 -1.42631 D33 -2.86244 -0.00002 0.00075 -0.00226 -0.00151 -2.86395 D34 0.70345 0.00002 0.00080 -0.00042 0.00038 0.70382 D35 -0.83824 0.00000 0.00060 -0.00185 -0.00125 -0.83949 D36 2.72765 0.00004 0.00065 -0.00001 0.00064 2.72829 D37 -1.59118 0.00001 0.00047 -0.00105 -0.00058 -1.59176 D38 2.59361 0.00000 0.00051 -0.00119 -0.00068 2.59293 D39 0.50682 -0.00001 0.00053 -0.00139 -0.00086 0.50596 D40 1.11276 0.00000 0.00043 -0.00297 -0.00253 1.11023 D41 -0.98563 -0.00001 0.00047 -0.00311 -0.00264 -0.98827 D42 -3.07242 -0.00002 0.00050 -0.00331 -0.00282 -3.07524 D43 2.99870 -0.00010 0.00102 -0.00700 -0.00598 2.99272 D44 0.24188 -0.00004 0.00102 -0.00522 -0.00420 0.23768 D45 -1.59691 0.00009 -0.00070 0.00353 0.00283 -1.59407 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.013359 0.001800 NO RMS Displacement 0.003007 0.001200 NO Predicted change in Energy=-2.284864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.011001 -1.783022 -1.315927 2 6 0 0.935134 -1.686647 -0.749849 3 1 0 1.019398 -2.534977 -0.070877 4 1 0 1.769087 -1.720611 -1.449781 5 6 0 0.971151 -0.386386 0.041573 6 6 0 -0.209304 -0.289584 1.050571 7 1 0 0.008091 0.522391 1.747402 8 1 0 -0.214408 -1.213305 1.632980 9 6 0 -1.559562 -0.061778 0.480339 10 6 0 -2.373775 -1.072539 -0.237810 11 1 0 -2.198074 -1.055429 -1.322755 12 1 0 -3.444871 -0.906971 -0.080722 13 1 0 -2.139423 -2.074174 0.118221 14 6 0 2.293952 -0.241475 0.781857 15 1 0 2.380453 -1.007576 1.553638 16 1 0 2.360362 0.736526 1.254046 17 1 0 3.127423 -0.350599 0.088463 18 8 0 0.852031 0.605520 -0.982096 19 8 0 0.866733 1.906283 -0.407805 20 1 0 -0.081170 2.054526 -0.270223 21 8 0 -1.811006 1.263704 0.186761 22 1 0 -2.633814 1.342859 -0.296911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088005 0.000000 3 H 1.769873 1.089848 0.000000 4 H 1.764278 1.089282 1.768220 0.000000 5 C 2.171471 1.522605 2.152073 2.154297 0.000000 6 C 2.806992 2.550105 2.794485 3.494800 1.555931 7 H 3.833917 3.460567 3.698159 4.284174 2.159447 8 H 3.011883 2.687635 2.484397 3.700680 2.149866 9 C 2.942094 3.221346 3.615465 4.190107 2.588898 10 C 2.711877 3.404144 3.698677 4.364880 3.425988 11 H 2.325822 3.247099 3.756113 4.024546 3.514683 12 H 3.773095 4.498897 4.751863 5.451760 4.448282 13 H 2.601130 3.218172 3.197851 4.226120 3.539799 14 C 3.462503 2.506198 2.758948 2.728284 1.522767 15 H 3.801319 2.802881 2.612370 3.146858 2.158322 16 H 4.297950 3.452338 3.775757 3.701055 2.158918 17 H 3.706242 2.700726 3.039846 2.467428 2.157078 18 O 2.554194 2.305401 3.274302 2.543739 1.430372 19 O 3.894603 3.609822 4.456637 3.879989 2.338626 20 H 3.978538 3.906314 4.723826 4.366517 2.676312 21 O 3.854908 4.138006 4.744212 4.939785 3.237943 22 H 4.219547 4.703239 5.332417 5.486301 4.012560 6 7 8 9 10 6 C 0.000000 7 H 1.091851 0.000000 8 H 1.092011 1.753636 0.000000 9 C 1.483326 2.098628 2.112827 0.000000 10 C 2.637779 3.486855 2.860513 1.483347 0.000000 11 H 3.189733 4.096650 3.563176 2.155501 1.099213 12 H 3.482798 4.160296 3.669674 2.140918 1.095142 13 H 2.789157 3.742753 2.596396 2.125348 1.088555 14 C 2.518096 2.596330 2.821477 3.869467 4.849542 15 H 2.734124 2.829567 2.604213 4.191686 5.080964 16 H 2.774435 2.412972 3.251903 4.074520 5.283029 17 H 3.473200 3.639289 3.781221 4.712198 5.557952 18 O 2.461580 2.858199 3.359172 2.898237 3.711558 19 O 2.847200 2.701359 3.881430 3.247918 4.404903 20 H 2.693653 2.534998 3.784000 2.688443 3.877580 21 O 2.392555 2.508837 3.282720 1.380693 2.440287 22 H 3.218514 3.439775 4.013973 1.931616 2.430075 11 12 13 14 15 11 H 0.000000 12 H 1.766122 0.000000 13 H 1.765699 1.762423 0.000000 14 C 5.026948 5.841319 4.842934 0.000000 15 H 5.407295 6.051087 4.860796 1.090890 0.000000 16 H 5.534468 6.179273 5.425698 1.088053 1.769761 17 H 5.554208 6.597971 5.541774 1.089669 1.770966 18 O 3.489690 4.643648 4.164163 2.430651 3.371662 19 O 4.359118 5.158615 5.015747 2.839914 3.824811 20 H 3.906523 4.485628 4.629628 3.466943 4.331574 21 O 2.794071 2.729998 3.354696 4.412525 4.959375 22 H 2.644619 2.401309 3.477481 5.287413 5.838832 16 17 18 19 20 16 H 0.000000 17 H 1.768844 0.000000 18 O 2.700473 2.690291 0.000000 19 O 2.522103 3.232725 1.421974 0.000000 20 H 3.165691 4.025960 1.864738 0.969240 0.000000 21 O 4.337894 5.196510 2.981811 2.817215 1.956161 22 H 5.264495 6.017322 3.628259 3.547334 2.650127 21 22 21 O 0.000000 22 H 0.957715 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.034363 -1.787588 -1.307572 2 6 0 0.956899 -1.679633 -0.740980 3 1 0 1.047878 -2.523151 -0.056898 4 1 0 1.791987 -1.710293 -1.439709 5 6 0 0.980347 -0.374448 0.042774 6 6 0 -0.202173 -0.282219 1.049781 7 1 0 0.007114 0.535766 1.742051 8 1 0 -0.199767 -1.202491 1.637642 9 6 0 -1.553700 -0.069837 0.476609 10 6 0 -2.357983 -1.092045 -0.236509 11 1 0 -2.181098 -1.079779 -1.321327 12 1 0 -3.430706 -0.935111 -0.081674 13 1 0 -2.115156 -2.089429 0.125723 14 6 0 2.300885 -0.213375 0.783756 15 1 0 2.393255 -0.974100 1.560160 16 1 0 2.357993 0.767953 1.250225 17 1 0 3.136154 -0.319156 0.092008 18 8 0 0.853660 0.610290 -0.986888 19 8 0 0.856059 1.914502 -0.420290 20 1 0 -0.093298 2.055096 -0.284713 21 8 0 -1.816582 1.251592 0.174893 22 1 0 -2.639464 1.320547 -0.310215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1611379 1.3398063 1.0492806 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.6294246331 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.6142436566 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.93D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000223 -0.000090 0.000630 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.036715165 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007887 -0.000009959 -0.000009319 2 6 0.000015275 -0.000022431 -0.000043614 3 1 -0.000006640 0.000002778 -0.000014698 4 1 -0.000010524 -0.000016644 -0.000006322 5 6 0.000038424 -0.000008679 0.000043003 6 6 -0.000005060 -0.000010411 0.000035265 7 1 -0.000013876 0.000000978 0.000002806 8 1 0.000002484 0.000013968 0.000015408 9 6 0.000034296 -0.000041603 0.000012523 10 6 -0.000055949 -0.000012852 0.000024073 11 1 0.000005436 0.000002216 -0.000010007 12 1 -0.000001688 -0.000011328 0.000003541 13 1 -0.000001577 0.000004045 -0.000013548 14 6 0.000048050 0.000014349 0.000014850 15 1 0.000005482 -0.000001354 -0.000005396 16 1 0.000017047 -0.000016153 0.000001884 17 1 0.000010056 0.000005360 0.000010433 18 8 -0.000017606 -0.000046357 -0.000069049 19 8 0.000005844 0.000082749 0.000044331 20 1 -0.000000087 -0.000020010 -0.000029030 21 8 -0.000078016 0.000067969 0.000067345 22 1 0.000000741 0.000023371 -0.000074478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082749 RMS 0.000029813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127043 RMS 0.000030200 Search for a local minimum. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 DE= -2.38D-06 DEPred=-2.28D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 2.1213D-01 4.5568D-02 Trust test= 1.04D+00 RLast= 1.52D-02 DXMaxT set to 1.26D-01 ITU= 1 1 1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00258 0.00336 0.00454 0.00679 0.00888 Eigenvalues --- 0.01257 0.01418 0.01932 0.03505 0.04601 Eigenvalues --- 0.05437 0.05508 0.05614 0.05619 0.05661 Eigenvalues --- 0.05757 0.06264 0.07147 0.07293 0.08454 Eigenvalues --- 0.10037 0.13331 0.15806 0.15895 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16032 0.16164 0.17045 0.18132 0.19911 Eigenvalues --- 0.23668 0.24379 0.25810 0.29213 0.29994 Eigenvalues --- 0.30427 0.31186 0.33063 0.33451 0.33656 Eigenvalues --- 0.33959 0.33981 0.34064 0.34098 0.34193 Eigenvalues --- 0.34233 0.34256 0.34385 0.34869 0.38363 Eigenvalues --- 0.38996 0.44024 0.46882 0.50767 0.53811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.16507239D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04632 -0.03569 -0.00696 -0.00366 Iteration 1 RMS(Cart)= 0.00153171 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05603 0.00000 0.00000 -0.00001 -0.00001 2.05603 R2 2.05951 -0.00001 0.00000 -0.00004 -0.00005 2.05947 R3 2.05844 0.00000 0.00000 -0.00002 -0.00003 2.05842 R4 2.87731 0.00008 -0.00003 0.00017 0.00014 2.87745 R5 2.94028 0.00013 -0.00002 0.00043 0.00040 2.94069 R6 2.87761 0.00008 -0.00003 0.00019 0.00016 2.87778 R7 2.70301 0.00005 -0.00001 0.00006 0.00006 2.70307 R8 2.06330 0.00000 -0.00001 -0.00003 -0.00004 2.06326 R9 2.06360 0.00000 -0.00001 -0.00004 -0.00005 2.06355 R10 2.80308 0.00009 -0.00001 0.00027 0.00026 2.80334 R11 2.80312 0.00004 -0.00002 0.00006 0.00004 2.80316 R12 2.60913 0.00010 0.00000 0.00020 0.00019 2.60933 R13 2.07721 0.00001 0.00000 0.00003 0.00002 2.07724 R14 2.06952 0.00000 -0.00001 -0.00003 -0.00004 2.06948 R15 2.05707 -0.00001 0.00000 -0.00005 -0.00006 2.05701 R16 2.06148 0.00000 0.00000 -0.00002 -0.00002 2.06146 R17 2.05612 -0.00001 0.00000 -0.00005 -0.00006 2.05606 R18 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05916 R19 2.68714 0.00006 0.00001 0.00011 0.00012 2.68726 R20 1.83160 -0.00001 0.00001 0.00001 0.00002 1.83162 R21 1.80982 0.00004 -0.00001 0.00005 0.00004 1.80986 A1 1.89743 -0.00001 0.00000 -0.00009 -0.00008 1.89735 A2 1.88936 -0.00002 0.00000 -0.00016 -0.00016 1.88920 A3 1.94569 0.00001 -0.00002 -0.00001 -0.00003 1.94566 A4 1.89320 -0.00001 0.00001 -0.00004 -0.00003 1.89317 A5 1.91673 0.00001 0.00001 0.00009 0.00009 1.91682 A6 1.92038 0.00002 0.00000 0.00020 0.00020 1.92059 A7 1.95223 0.00002 0.00000 0.00021 0.00021 1.95244 A8 1.93318 -0.00001 0.00000 -0.00009 -0.00009 1.93309 A9 1.79080 -0.00003 0.00002 -0.00020 -0.00018 1.79062 A10 1.91545 -0.00001 0.00000 0.00011 0.00011 1.91557 A11 1.93668 0.00001 -0.00003 -0.00018 -0.00020 1.93648 A12 1.93293 0.00001 0.00001 0.00012 0.00013 1.93306 A13 1.88502 0.00000 0.00001 0.00003 0.00004 1.88506 A14 1.87212 -0.00003 0.00002 0.00009 0.00011 1.87223 A15 2.03855 0.00008 -0.00006 0.00010 0.00004 2.03858 A16 1.86462 0.00000 0.00001 -0.00014 -0.00013 1.86449 A17 1.88849 -0.00004 0.00002 -0.00016 -0.00014 1.88835 A18 1.90783 -0.00002 0.00001 0.00006 0.00007 1.90790 A19 2.19091 0.00001 -0.00003 -0.00006 -0.00009 2.19083 A20 1.97681 0.00003 -0.00001 0.00025 0.00024 1.97706 A21 2.03896 -0.00003 0.00000 -0.00005 -0.00005 2.03891 A22 1.96006 -0.00001 -0.00002 -0.00019 -0.00021 1.95986 A23 1.94377 0.00001 0.00000 0.00012 0.00013 1.94390 A24 1.92888 0.00001 -0.00001 0.00000 -0.00001 1.92887 A25 1.87084 0.00000 0.00001 0.00011 0.00012 1.87096 A26 1.87836 -0.00001 0.00000 -0.00008 -0.00008 1.87827 A27 1.87838 -0.00001 0.00001 0.00004 0.00006 1.87844 A28 1.92409 0.00000 -0.00001 -0.00011 -0.00013 1.92396 A29 1.92787 0.00003 0.00000 0.00020 0.00020 1.92807 A30 1.92363 0.00002 -0.00001 0.00007 0.00007 1.92370 A31 1.89586 -0.00001 0.00001 -0.00002 -0.00002 1.89585 A32 1.89570 -0.00001 0.00001 -0.00006 -0.00006 1.89564 A33 1.89598 -0.00002 0.00000 -0.00008 -0.00007 1.89591 A34 1.92245 0.00004 -0.00001 0.00008 0.00007 1.92252 A35 1.75903 -0.00005 0.00003 -0.00016 -0.00013 1.75890 A36 1.92111 0.00005 -0.00003 0.00015 0.00012 1.92122 D1 1.03919 0.00000 0.00017 0.00166 0.00183 1.04102 D2 -3.10112 0.00000 0.00018 0.00188 0.00206 -3.09906 D3 -1.03761 0.00000 0.00020 0.00188 0.00208 -1.03554 D4 -1.06487 0.00000 0.00018 0.00171 0.00189 -1.06298 D5 1.07800 0.00001 0.00018 0.00194 0.00212 1.08012 D6 3.14151 0.00000 0.00020 0.00194 0.00214 -3.13954 D7 3.13556 0.00000 0.00017 0.00158 0.00175 3.13731 D8 -1.00475 0.00000 0.00017 0.00181 0.00198 -1.00277 D9 1.05876 0.00000 0.00019 0.00180 0.00199 1.06075 D10 2.89720 0.00000 0.00009 0.00124 0.00133 2.89853 D11 0.89308 0.00002 0.00006 0.00135 0.00141 0.89449 D12 -1.25405 0.00001 0.00007 0.00113 0.00120 -1.25285 D13 0.74427 0.00000 0.00009 0.00113 0.00122 0.74549 D14 -1.25985 0.00001 0.00006 0.00123 0.00129 -1.25855 D15 2.87622 0.00000 0.00007 0.00102 0.00109 2.87730 D16 -1.39770 -0.00002 0.00009 0.00102 0.00111 -1.39659 D17 2.88136 0.00000 0.00006 0.00112 0.00118 2.88255 D18 0.73424 -0.00001 0.00007 0.00090 0.00097 0.73521 D19 -1.15699 -0.00001 0.00008 0.00106 0.00114 -1.15585 D20 3.03078 -0.00001 0.00008 0.00103 0.00111 3.03189 D21 0.93551 -0.00002 0.00008 0.00095 0.00103 0.93654 D22 1.00709 0.00001 0.00008 0.00134 0.00142 1.00851 D23 -1.08833 0.00000 0.00008 0.00131 0.00139 -1.08693 D24 3.09959 0.00000 0.00008 0.00123 0.00131 3.10090 D25 -3.13190 0.00002 0.00006 0.00128 0.00133 -3.13057 D26 1.05587 0.00002 0.00005 0.00125 0.00130 1.05717 D27 -1.03940 0.00001 0.00005 0.00117 0.00123 -1.03817 D28 3.14029 -0.00001 0.00005 -0.00086 -0.00081 3.13949 D29 1.05262 -0.00002 0.00006 -0.00091 -0.00085 1.05177 D30 -1.07921 -0.00002 0.00007 -0.00101 -0.00095 -1.08016 D31 1.28910 -0.00001 -0.00011 -0.00140 -0.00151 1.28759 D32 -1.42631 -0.00002 0.00000 -0.00178 -0.00178 -1.42809 D33 -2.86395 0.00001 -0.00013 -0.00141 -0.00155 -2.86550 D34 0.70382 0.00000 -0.00002 -0.00180 -0.00182 0.70200 D35 -0.83949 -0.00002 -0.00011 -0.00163 -0.00174 -0.84123 D36 2.72829 -0.00003 0.00000 -0.00202 -0.00201 2.72627 D37 -1.59176 -0.00001 -0.00004 -0.00149 -0.00153 -1.59328 D38 2.59293 -0.00001 -0.00005 -0.00158 -0.00163 2.59130 D39 0.50596 -0.00002 -0.00006 -0.00172 -0.00178 0.50419 D40 1.11023 0.00001 -0.00015 -0.00103 -0.00118 1.10905 D41 -0.98827 0.00001 -0.00016 -0.00112 -0.00128 -0.98955 D42 -3.07524 0.00000 -0.00017 -0.00126 -0.00143 -3.07667 D43 2.99272 -0.00005 -0.00036 -0.00510 -0.00546 2.98726 D44 0.23768 -0.00006 -0.00025 -0.00544 -0.00569 0.23199 D45 -1.59407 -0.00003 0.00013 0.00056 0.00069 -1.59339 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005597 0.001800 NO RMS Displacement 0.001531 0.001200 NO Predicted change in Energy=-5.337282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.011083 -1.781508 -1.317309 2 6 0 0.934495 -1.686510 -0.749828 3 1 0 1.016436 -2.535036 -0.070856 4 1 0 1.769339 -1.721797 -1.448608 5 6 0 0.971164 -0.386274 0.041750 6 6 0 -0.209265 -0.288700 1.051033 7 1 0 0.008043 0.524028 1.746984 8 1 0 -0.214073 -1.211723 1.634503 9 6 0 -1.559819 -0.061616 0.480857 10 6 0 -2.373212 -1.072762 -0.237727 11 1 0 -2.198496 -1.053864 -1.322815 12 1 0 -3.444407 -0.909224 -0.079339 13 1 0 -2.136761 -2.074462 0.116640 14 6 0 2.294301 -0.242016 0.781736 15 1 0 2.381069 -1.009010 1.552582 16 1 0 2.360978 0.735397 1.255034 17 1 0 3.127565 -0.350357 0.087980 18 8 0 0.852127 0.605604 -0.981996 19 8 0 0.866320 1.906479 -0.407791 20 1 0 -0.081654 2.054122 -0.269977 21 8 0 -1.812691 1.263872 0.188055 22 1 0 -2.633132 1.342090 -0.299814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088002 0.000000 3 H 1.769798 1.089823 0.000000 4 H 1.764162 1.089268 1.768169 0.000000 5 C 2.171514 1.522680 2.152187 2.154501 0.000000 6 C 2.808215 2.550521 2.794102 3.495260 1.556144 7 H 3.834762 3.461049 3.698550 4.284589 2.159646 8 H 3.014721 2.688803 2.484665 3.701307 2.150119 9 C 2.942645 3.221252 3.613763 4.190743 2.589226 10 C 2.711583 3.402919 3.695376 4.364425 3.425525 11 H 2.326314 3.247181 3.754605 4.025627 3.514891 12 H 3.772779 4.497612 4.747890 5.451451 4.448079 13 H 2.599089 3.214636 3.192168 4.222794 3.537624 14 C 3.462529 2.506257 2.760035 2.727594 1.522853 15 H 3.801297 2.802263 2.612762 3.144745 2.158297 16 H 4.298111 3.452529 3.776441 3.701016 2.159117 17 H 3.706142 2.701256 3.042190 2.467130 2.157196 18 O 2.553056 2.305314 3.274262 2.544759 1.430401 19 O 3.893571 3.609876 4.456805 3.881125 2.338759 20 H 3.977130 3.905783 4.722904 4.367255 2.676029 21 O 3.855725 4.139011 4.743701 4.942047 3.239481 22 H 4.217112 4.701371 5.329529 5.485333 4.011839 6 7 8 9 10 6 C 0.000000 7 H 1.091832 0.000000 8 H 1.091985 1.753516 0.000000 9 C 1.483464 2.098630 2.112978 0.000000 10 C 2.637863 3.487003 2.861194 1.483370 0.000000 11 H 3.190246 4.096611 3.564909 2.155388 1.099226 12 H 3.482663 4.160418 3.669307 2.141012 1.095122 13 H 2.788777 3.743041 2.597105 2.125339 1.088525 14 C 2.518441 2.597211 2.821256 3.870054 4.849239 15 H 2.735001 2.831828 2.604336 4.192463 5.080596 16 H 2.774263 2.413088 3.250563 4.075196 5.283022 17 H 3.473573 3.639817 3.781565 4.712674 5.557563 18 O 2.461613 2.857703 3.359394 2.898724 3.711288 19 O 2.846727 2.700160 3.880901 3.247959 4.404471 20 H 2.692613 2.533252 3.782898 2.687949 3.876813 21 O 2.392945 2.508526 3.282737 1.380795 2.440355 22 H 3.218601 3.440118 4.014397 1.931797 2.429594 11 12 13 14 15 11 H 0.000000 12 H 1.766196 0.000000 13 H 1.765633 1.762420 0.000000 14 C 5.027272 5.841181 4.840922 0.000000 15 H 5.407618 6.050562 4.858796 1.090877 0.000000 16 H 5.534940 6.179630 5.424103 1.088022 1.769716 17 H 5.554475 6.597814 5.539539 1.089662 1.770916 18 O 3.489455 4.644320 4.162116 2.430859 3.371755 19 O 4.358211 5.159306 5.014121 2.840798 3.825912 20 H 3.905006 4.486187 4.627974 3.467494 4.332379 21 O 2.793470 2.730631 3.354787 4.414470 4.961407 22 H 2.641219 2.403163 3.477448 5.287603 5.839628 16 17 18 19 20 16 H 0.000000 17 H 1.768766 0.000000 18 O 2.701440 2.690042 0.000000 19 O 2.523969 3.233006 1.422037 0.000000 20 H 3.167198 4.026008 1.864705 0.969251 0.000000 21 O 4.340189 5.198258 2.983889 2.818701 1.957237 22 H 5.265620 6.016676 3.626957 3.546316 2.649135 21 22 21 O 0.000000 22 H 0.957735 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.035320 -1.786437 -1.308780 2 6 0 0.957053 -1.679440 -0.740706 3 1 0 1.045909 -2.522997 -0.056432 4 1 0 1.793125 -1.711297 -1.438182 5 6 0 0.980660 -0.374094 0.042921 6 6 0 -0.201972 -0.281243 1.050066 7 1 0 0.006893 0.537706 1.741293 8 1 0 -0.199046 -1.200679 1.639186 9 6 0 -1.553797 -0.070140 0.476771 10 6 0 -2.356860 -1.093140 -0.236636 11 1 0 -2.180870 -1.079279 -1.321594 12 1 0 -3.429731 -0.938534 -0.080632 13 1 0 -2.111652 -2.090423 0.124178 14 6 0 2.301416 -0.213091 0.783707 15 1 0 2.394223 -0.974514 1.559359 16 1 0 2.358435 0.767777 1.251080 17 1 0 3.136575 -0.317981 0.091701 18 8 0 0.853851 0.610350 -0.987049 19 8 0 0.855269 1.914794 -0.420824 20 1 0 -0.094211 2.054518 -0.285138 21 8 0 -1.818496 1.251137 0.175511 22 1 0 -2.638968 1.318783 -0.313883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1608414 1.3395171 1.0491316 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.5938787237 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.5786946054 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.93D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000000 -0.000181 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.036715781 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002182 -0.000002557 -0.000001249 2 6 -0.000012414 -0.000013883 -0.000020572 3 1 0.000003430 -0.000007632 0.000001771 4 1 0.000003224 0.000002119 -0.000002566 5 6 -0.000005239 0.000005210 0.000046608 6 6 -0.000006852 0.000008261 -0.000035699 7 1 0.000006431 0.000004060 0.000001737 8 1 0.000004466 -0.000012943 0.000007268 9 6 0.000051640 -0.000035236 -0.000000197 10 6 -0.000031722 0.000012898 0.000023789 11 1 -0.000004144 -0.000006678 -0.000011083 12 1 -0.000004661 -0.000000800 0.000003253 13 1 -0.000002097 -0.000009607 -0.000006196 14 6 -0.000005480 0.000006854 0.000004428 15 1 0.000007344 -0.000002683 0.000006623 16 1 0.000006734 0.000009115 0.000008155 17 1 -0.000000516 -0.000000078 -0.000002669 18 8 -0.000017767 -0.000023553 -0.000048705 19 8 -0.000008864 0.000034847 0.000043351 20 1 0.000005813 0.000005552 -0.000019127 21 8 0.000008591 0.000022591 0.000040996 22 1 -0.000000097 0.000004144 -0.000039914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051640 RMS 0.000018224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065856 RMS 0.000015079 Search for a local minimum. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 DE= -6.16D-07 DEPred=-5.34D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.27D-02 DXMaxT set to 1.26D-01 ITU= 0 1 1 1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00234 0.00336 0.00463 0.00591 0.00975 Eigenvalues --- 0.01093 0.01408 0.01984 0.03446 0.04637 Eigenvalues --- 0.05457 0.05503 0.05601 0.05622 0.05651 Eigenvalues --- 0.05757 0.06290 0.07155 0.07304 0.08452 Eigenvalues --- 0.10076 0.13345 0.15824 0.15953 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16031 Eigenvalues --- 0.16118 0.16213 0.17065 0.18349 0.19671 Eigenvalues --- 0.23655 0.24854 0.25764 0.29184 0.30198 Eigenvalues --- 0.30940 0.31164 0.33056 0.33443 0.33670 Eigenvalues --- 0.33966 0.34005 0.34096 0.34157 0.34199 Eigenvalues --- 0.34246 0.34370 0.34709 0.34810 0.39030 Eigenvalues --- 0.40109 0.43675 0.47060 0.50884 0.53772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.61923021D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19657 -0.13859 -0.04410 -0.01096 -0.00293 Iteration 1 RMS(Cart)= 0.00108960 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05603 0.00000 0.00000 0.00000 0.00000 2.05602 R2 2.05947 0.00001 -0.00001 0.00002 0.00000 2.05947 R3 2.05842 0.00000 -0.00001 0.00001 -0.00001 2.05841 R4 2.87745 0.00003 0.00000 0.00009 0.00009 2.87754 R5 2.94069 -0.00003 0.00005 -0.00011 -0.00006 2.94063 R6 2.87778 0.00002 0.00000 0.00004 0.00003 2.87781 R7 2.70307 0.00003 0.00000 0.00007 0.00007 2.70314 R8 2.06326 0.00001 -0.00002 0.00000 -0.00001 2.06325 R9 2.06355 0.00001 -0.00002 0.00004 0.00002 2.06357 R10 2.80334 -0.00002 0.00004 -0.00003 0.00000 2.80334 R11 2.80316 0.00002 -0.00002 0.00005 0.00003 2.80319 R12 2.60933 0.00002 0.00003 0.00011 0.00014 2.60946 R13 2.07724 0.00001 0.00000 0.00004 0.00004 2.07727 R14 2.06948 0.00000 -0.00002 0.00000 -0.00002 2.06946 R15 2.05701 0.00001 -0.00002 0.00001 -0.00001 2.05701 R16 2.06146 0.00001 -0.00001 0.00002 0.00001 2.06147 R17 2.05606 0.00001 -0.00002 0.00003 0.00001 2.05608 R18 2.05916 0.00000 -0.00001 0.00000 -0.00001 2.05915 R19 2.68726 0.00005 0.00004 0.00020 0.00024 2.68750 R20 1.83162 -0.00001 0.00001 0.00000 0.00000 1.83162 R21 1.80986 0.00002 -0.00001 0.00005 0.00004 1.80990 A1 1.89735 0.00000 -0.00001 0.00000 -0.00001 1.89734 A2 1.88920 0.00000 -0.00003 -0.00002 -0.00005 1.88915 A3 1.94566 0.00001 -0.00003 0.00000 -0.00003 1.94563 A4 1.89317 0.00000 0.00000 -0.00002 -0.00002 1.89315 A5 1.91682 0.00000 0.00003 0.00004 0.00007 1.91689 A6 1.92059 -0.00001 0.00004 -0.00001 0.00003 1.92062 A7 1.95244 0.00001 0.00004 0.00012 0.00016 1.95260 A8 1.93309 0.00001 -0.00002 0.00011 0.00009 1.93319 A9 1.79062 -0.00001 -0.00001 -0.00002 -0.00003 1.79058 A10 1.91557 -0.00001 0.00002 -0.00003 -0.00001 1.91556 A11 1.93648 0.00000 -0.00006 -0.00013 -0.00019 1.93629 A12 1.93306 0.00001 0.00003 -0.00005 -0.00002 1.93304 A13 1.88506 -0.00002 0.00001 -0.00022 -0.00021 1.88484 A14 1.87223 0.00000 0.00005 0.00017 0.00022 1.87245 A15 2.03858 0.00001 -0.00006 -0.00002 -0.00008 2.03851 A16 1.86449 0.00000 -0.00002 0.00001 0.00000 1.86448 A17 1.88835 -0.00001 -0.00001 -0.00009 -0.00010 1.88825 A18 1.90790 0.00001 0.00003 0.00015 0.00018 1.90808 A19 2.19083 0.00007 -0.00005 0.00026 0.00021 2.19103 A20 1.97706 -0.00006 0.00004 -0.00009 -0.00005 1.97700 A21 2.03891 0.00000 -0.00001 -0.00002 -0.00004 2.03888 A22 1.95986 0.00001 -0.00006 0.00003 -0.00004 1.95982 A23 1.94390 0.00000 0.00003 -0.00001 0.00002 1.94391 A24 1.92887 0.00001 -0.00002 0.00005 0.00003 1.92890 A25 1.87096 0.00000 0.00004 0.00002 0.00006 1.87102 A26 1.87827 -0.00001 -0.00001 -0.00008 -0.00010 1.87817 A27 1.87844 0.00000 0.00003 -0.00001 0.00002 1.87846 A28 1.92396 0.00001 -0.00004 0.00004 0.00000 1.92397 A29 1.92807 0.00001 0.00004 0.00008 0.00012 1.92819 A30 1.92370 -0.00001 0.00000 -0.00006 -0.00005 1.92364 A31 1.89585 -0.00001 0.00001 -0.00002 -0.00002 1.89583 A32 1.89564 0.00000 0.00000 -0.00002 -0.00002 1.89562 A33 1.89591 0.00000 -0.00001 -0.00002 -0.00003 1.89587 A34 1.92252 -0.00001 0.00001 -0.00022 -0.00020 1.92232 A35 1.75890 0.00000 0.00002 -0.00013 -0.00011 1.75879 A36 1.92122 0.00001 -0.00002 -0.00002 -0.00004 1.92119 D1 1.04102 0.00000 0.00059 0.00020 0.00079 1.04181 D2 -3.09906 0.00000 0.00063 0.00033 0.00096 -3.09810 D3 -1.03554 0.00000 0.00066 0.00031 0.00096 -1.03458 D4 -1.06298 0.00000 0.00061 0.00016 0.00077 -1.06221 D5 1.08012 -0.00001 0.00065 0.00029 0.00094 1.08107 D6 -3.13954 0.00000 0.00067 0.00027 0.00094 -3.13860 D7 3.13731 0.00000 0.00057 0.00016 0.00073 3.13804 D8 -1.00277 0.00000 0.00061 0.00029 0.00090 -1.00187 D9 1.06075 0.00000 0.00063 0.00027 0.00090 1.06165 D10 2.89853 0.00000 0.00033 0.00017 0.00050 2.89903 D11 0.89449 0.00001 0.00032 0.00018 0.00050 0.89498 D12 -1.25285 -0.00001 0.00028 -0.00014 0.00014 -1.25271 D13 0.74549 -0.00001 0.00031 -0.00004 0.00027 0.74577 D14 -1.25855 0.00000 0.00030 -0.00003 0.00027 -1.25828 D15 2.87730 -0.00002 0.00026 -0.00035 -0.00009 2.87721 D16 -1.39659 0.00000 0.00030 0.00014 0.00044 -1.39616 D17 2.88255 0.00000 0.00029 0.00015 0.00044 2.88298 D18 0.73521 -0.00002 0.00025 -0.00018 0.00007 0.73529 D19 -1.15585 0.00000 0.00033 0.00025 0.00058 -1.15527 D20 3.03189 -0.00001 0.00032 0.00020 0.00052 3.03241 D21 0.93654 0.00000 0.00030 0.00022 0.00052 0.93706 D22 1.00851 0.00001 0.00038 0.00046 0.00084 1.00935 D23 -1.08693 0.00001 0.00037 0.00041 0.00078 -1.08615 D24 3.10090 0.00001 0.00035 0.00043 0.00078 3.10169 D25 -3.13057 0.00000 0.00034 0.00024 0.00058 -3.12999 D26 1.05717 0.00000 0.00033 0.00019 0.00052 1.05769 D27 -1.03817 0.00000 0.00031 0.00021 0.00052 -1.03765 D28 3.13949 -0.00001 -0.00006 0.00051 0.00045 3.13994 D29 1.05177 -0.00002 -0.00007 0.00044 0.00037 1.05215 D30 -1.08016 0.00000 -0.00007 0.00060 0.00053 -1.07963 D31 1.28759 0.00002 -0.00042 0.00122 0.00081 1.28840 D32 -1.42809 0.00002 -0.00035 0.00086 0.00051 -1.42758 D33 -2.86550 0.00000 -0.00045 0.00084 0.00039 -2.86511 D34 0.70200 0.00000 -0.00039 0.00048 0.00009 0.70209 D35 -0.84123 0.00001 -0.00046 0.00089 0.00042 -0.84081 D36 2.72627 0.00000 -0.00040 0.00053 0.00012 2.72640 D37 -1.59328 0.00000 -0.00036 -0.00069 -0.00105 -1.59434 D38 2.59130 0.00000 -0.00039 -0.00073 -0.00112 2.59018 D39 0.50419 0.00000 -0.00043 -0.00075 -0.00118 0.50301 D40 1.10905 0.00000 -0.00041 -0.00033 -0.00075 1.10830 D41 -0.98955 0.00000 -0.00044 -0.00037 -0.00081 -0.99037 D42 -3.07667 0.00000 -0.00049 -0.00039 -0.00087 -3.07754 D43 2.98726 -0.00002 -0.00150 -0.00282 -0.00433 2.98294 D44 0.23199 -0.00004 -0.00144 -0.00323 -0.00466 0.22733 D45 -1.59339 -0.00004 0.00034 -0.00116 -0.00083 -1.59421 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007086 0.001800 NO RMS Displacement 0.001090 0.001200 YES Predicted change in Energy=-2.007095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.011490 -1.780845 -1.318323 2 6 0 0.934536 -1.686351 -0.750166 3 1 0 1.015710 -2.535140 -0.071427 4 1 0 1.769818 -1.721746 -1.448412 5 6 0 0.971096 -0.386305 0.041818 6 6 0 -0.209273 -0.288873 1.051138 7 1 0 0.008060 0.524071 1.746817 8 1 0 -0.213984 -1.211724 1.634898 9 6 0 -1.559816 -0.061780 0.480934 10 6 0 -2.373788 -1.072965 -0.236969 11 1 0 -2.199986 -1.054011 -1.322222 12 1 0 -3.444848 -0.909540 -0.077608 13 1 0 -2.136915 -2.074679 0.117061 14 6 0 2.294263 -0.241942 0.781767 15 1 0 2.381511 -1.009481 1.552025 16 1 0 2.360643 0.735142 1.255801 17 1 0 3.127458 -0.349401 0.087800 18 8 0 0.851800 0.605851 -0.981684 19 8 0 0.866481 1.906595 -0.406880 20 1 0 -0.081486 2.054579 -0.269362 21 8 0 -1.812429 1.263729 0.187654 22 1 0 -2.630932 1.341551 -0.303564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088001 0.000000 3 H 1.769793 1.089825 0.000000 4 H 1.764124 1.089264 1.768157 0.000000 5 C 2.171536 1.522726 2.152280 2.154564 0.000000 6 C 2.808747 2.550674 2.794002 3.495379 1.556114 7 H 3.835066 3.461105 3.698668 4.284504 2.159455 8 H 3.015999 2.689405 2.484979 3.701674 2.150264 9 C 2.943044 3.221277 3.613301 4.190981 2.589141 10 C 2.712927 3.403619 3.695140 4.365545 3.426000 11 H 2.327859 3.248435 3.754854 4.027547 3.515992 12 H 3.774231 4.498308 4.747546 5.452662 4.448438 13 H 2.600444 3.215073 3.191645 4.223486 3.537796 14 C 3.462607 2.506390 2.760687 2.727372 1.522871 15 H 3.801434 2.802137 2.613168 3.143900 2.158319 16 H 4.298235 3.452725 3.776920 3.701099 2.159221 17 H 3.706139 2.701579 3.043401 2.467076 2.157168 18 O 2.552599 2.305349 3.274333 2.545250 1.430440 19 O 3.893450 3.609950 4.456883 3.881451 2.338731 20 H 3.977366 3.906152 4.723191 4.367849 2.676317 21 O 3.855396 4.138634 4.743090 4.941889 3.239119 22 H 4.214438 4.698958 5.327346 5.482798 4.009910 6 7 8 9 10 6 C 0.000000 7 H 1.091825 0.000000 8 H 1.091994 1.753515 0.000000 9 C 1.483466 2.098550 2.113118 0.000000 10 C 2.638020 3.486995 2.861450 1.483386 0.000000 11 H 3.190801 4.096926 3.565618 2.155391 1.099245 12 H 3.482563 4.160089 3.669125 2.141031 1.095113 13 H 2.788800 3.743063 2.597342 2.125373 1.088521 14 C 2.518423 2.597080 2.821278 3.869997 4.849652 15 H 2.735383 2.832489 2.604681 4.192783 5.081083 16 H 2.773979 2.412529 3.250032 4.074984 5.283224 17 H 3.473537 3.639497 3.781845 4.712517 5.558123 18 O 2.461457 2.857149 3.359460 2.898425 3.711798 19 O 2.846602 2.699383 3.880744 3.248019 4.405224 20 H 2.692920 2.532873 3.783186 2.688378 3.877787 21 O 2.392966 2.508437 3.282897 1.380869 2.440404 22 H 3.218375 3.440438 4.014784 1.931855 2.429083 11 12 13 14 15 11 H 0.000000 12 H 1.766244 0.000000 13 H 1.765581 1.762423 0.000000 14 C 5.028369 5.841370 4.841084 0.000000 15 H 5.408640 6.050797 4.859006 1.090882 0.000000 16 H 5.535937 6.179538 5.424007 1.088030 1.769715 17 H 5.555744 6.598206 5.539952 1.089657 1.770903 18 O 3.490631 4.644884 4.162318 2.430887 3.371794 19 O 4.359617 5.160097 5.014524 2.840362 3.825718 20 H 3.906391 4.487201 4.628702 3.467428 4.332696 21 O 2.793179 2.730981 3.354884 4.414174 4.961665 22 H 2.638579 2.404355 3.477298 5.286108 5.839105 16 17 18 19 20 16 H 0.000000 17 H 1.768747 0.000000 18 O 2.701789 2.689781 0.000000 19 O 2.523753 3.232065 1.422164 0.000000 20 H 3.167179 4.025419 1.864735 0.969253 0.000000 21 O 4.339916 5.197561 2.982997 2.818387 1.957159 22 H 5.264520 6.014278 3.623606 3.544270 2.647500 21 22 21 O 0.000000 22 H 0.957758 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.035113 -1.785797 -1.309912 2 6 0 0.956544 -1.679602 -0.741199 3 1 0 1.044386 -2.523454 -0.057155 4 1 0 1.793014 -1.711840 -1.438176 5 6 0 0.980507 -0.374447 0.042823 6 6 0 -0.201991 -0.281340 1.050057 7 1 0 0.007196 0.537761 1.740994 8 1 0 -0.199248 -1.200597 1.639472 9 6 0 -1.553760 -0.069786 0.476788 10 6 0 -2.357771 -1.092567 -0.235896 11 1 0 -2.182735 -1.078725 -1.321028 12 1 0 -3.430448 -0.937712 -0.078874 13 1 0 -2.112453 -2.089940 0.124579 14 6 0 2.301375 -0.213769 0.783515 15 1 0 2.394450 -0.975759 1.558584 16 1 0 2.358443 0.766758 1.251615 17 1 0 3.136394 -0.318059 0.091257 18 8 0 0.853715 0.610308 -0.986906 19 8 0 0.856076 1.914634 -0.420092 20 1 0 -0.093347 2.055010 -0.284664 21 8 0 -1.817777 1.251596 0.175053 22 1 0 -2.636302 1.319109 -0.317652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1609071 1.3395366 1.0491006 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.5925660905 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.5773821610 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.93D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000023 0.000159 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.036715996 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000010351 0.000000382 0.000002641 2 6 -0.000010552 0.000000101 0.000001265 3 1 0.000003848 -0.000003244 0.000004931 4 1 0.000005278 0.000006378 -0.000002963 5 6 -0.000009031 0.000012378 0.000018884 6 6 -0.000018747 0.000005219 -0.000022114 7 1 0.000005730 0.000003291 0.000016708 8 1 0.000001888 -0.000008907 -0.000006179 9 6 0.000044198 -0.000006677 -0.000022120 10 6 -0.000004344 0.000019326 0.000022033 11 1 -0.000007110 -0.000007677 -0.000008557 12 1 -0.000004529 0.000002651 0.000000857 13 1 0.000000945 -0.000009200 -0.000001411 14 6 -0.000003561 -0.000010715 -0.000001018 15 1 0.000003601 -0.000002280 0.000004447 16 1 -0.000001105 0.000002501 0.000000545 17 1 0.000003863 -0.000002436 -0.000004107 18 8 0.000011853 0.000033852 0.000007018 19 8 -0.000008505 -0.000010059 -0.000014546 20 1 0.000006005 -0.000011485 -0.000007828 21 8 -0.000013887 -0.000017253 0.000020295 22 1 0.000004513 0.000003853 -0.000008782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044198 RMS 0.000011741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035295 RMS 0.000008910 Search for a local minimum. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 12 DE= -2.15D-07 DEPred=-2.01D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.81D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00246 0.00334 0.00442 0.00503 0.00963 Eigenvalues --- 0.00983 0.01467 0.02222 0.03448 0.04656 Eigenvalues --- 0.05468 0.05505 0.05613 0.05624 0.05671 Eigenvalues --- 0.05744 0.06417 0.07153 0.07302 0.08456 Eigenvalues --- 0.10078 0.13364 0.15827 0.15977 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.16047 Eigenvalues --- 0.16133 0.16267 0.17116 0.18352 0.19615 Eigenvalues --- 0.23715 0.24711 0.26169 0.29303 0.29989 Eigenvalues --- 0.30812 0.32044 0.33058 0.33499 0.33774 Eigenvalues --- 0.34004 0.34064 0.34141 0.34164 0.34198 Eigenvalues --- 0.34248 0.34370 0.34674 0.34928 0.39433 Eigenvalues --- 0.40564 0.44114 0.47244 0.51000 0.53819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.21669157D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07738 0.01501 -0.12473 0.02753 0.00481 Iteration 1 RMS(Cart)= 0.00054458 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05602 0.00001 0.00000 0.00001 0.00001 2.05604 R2 2.05947 0.00001 0.00000 0.00001 0.00001 2.05948 R3 2.05841 0.00001 0.00000 0.00001 0.00001 2.05842 R4 2.87754 -0.00001 0.00003 -0.00003 0.00000 2.87754 R5 2.94063 -0.00002 0.00004 -0.00011 -0.00006 2.94057 R6 2.87781 0.00000 0.00004 -0.00003 0.00001 2.87782 R7 2.70314 0.00002 0.00001 0.00005 0.00006 2.70321 R8 2.06325 0.00001 0.00000 0.00003 0.00003 2.06328 R9 2.06357 0.00000 0.00000 0.00001 0.00001 2.06358 R10 2.80334 -0.00002 0.00003 -0.00008 -0.00005 2.80329 R11 2.80319 0.00000 0.00002 -0.00003 -0.00001 2.80319 R12 2.60946 -0.00001 0.00003 -0.00002 0.00001 2.60948 R13 2.07727 0.00001 0.00001 0.00002 0.00003 2.07730 R14 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R15 2.05701 0.00001 0.00000 0.00001 0.00001 2.05702 R16 2.06147 0.00001 0.00000 0.00001 0.00001 2.06148 R17 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R18 2.05915 0.00001 0.00000 0.00001 0.00001 2.05916 R19 2.68750 -0.00003 0.00002 0.00000 0.00001 2.68752 R20 1.83162 -0.00001 0.00000 -0.00003 -0.00002 1.83160 R21 1.80990 0.00000 0.00002 -0.00001 0.00001 1.80991 A1 1.89734 0.00000 -0.00001 0.00001 0.00000 1.89735 A2 1.88915 0.00001 -0.00002 0.00005 0.00003 1.88918 A3 1.94563 0.00000 0.00000 -0.00004 -0.00004 1.94560 A4 1.89315 0.00000 -0.00001 0.00002 0.00001 1.89317 A5 1.91689 0.00000 0.00001 0.00000 0.00001 1.91690 A6 1.92062 -0.00001 0.00002 -0.00004 -0.00002 1.92060 A7 1.95260 -0.00001 0.00003 -0.00013 -0.00010 1.95250 A8 1.93319 0.00000 0.00001 -0.00003 -0.00002 1.93316 A9 1.79058 0.00000 -0.00003 -0.00001 -0.00004 1.79054 A10 1.91556 0.00000 0.00001 0.00002 0.00003 1.91559 A11 1.93629 0.00001 -0.00002 0.00010 0.00008 1.93636 A12 1.93304 0.00000 0.00001 0.00004 0.00005 1.93309 A13 1.88484 0.00000 -0.00001 0.00001 0.00000 1.88484 A14 1.87245 -0.00001 0.00001 -0.00006 -0.00005 1.87240 A15 2.03851 0.00001 0.00002 0.00000 0.00003 2.03853 A16 1.86448 0.00000 -0.00002 0.00000 -0.00002 1.86447 A17 1.88825 0.00000 -0.00002 0.00009 0.00006 1.88831 A18 1.90808 0.00000 0.00001 -0.00004 -0.00003 1.90804 A19 2.19103 0.00002 0.00002 0.00019 0.00021 2.19124 A20 1.97700 -0.00001 0.00002 0.00006 0.00008 1.97709 A21 2.03888 -0.00001 0.00000 0.00003 0.00002 2.03890 A22 1.95982 0.00002 -0.00001 0.00009 0.00008 1.95990 A23 1.94391 -0.00001 0.00001 -0.00004 -0.00003 1.94388 A24 1.92890 0.00000 0.00001 0.00002 0.00002 1.92893 A25 1.87102 -0.00001 0.00001 -0.00002 -0.00001 1.87100 A26 1.87817 -0.00001 -0.00002 -0.00005 -0.00007 1.87811 A27 1.87846 0.00000 0.00000 0.00001 0.00000 1.87846 A28 1.92397 0.00001 0.00000 0.00003 0.00002 1.92399 A29 1.92819 0.00000 0.00003 -0.00002 0.00001 1.92820 A30 1.92364 0.00000 0.00001 -0.00002 -0.00001 1.92363 A31 1.89583 0.00000 -0.00001 0.00000 -0.00001 1.89582 A32 1.89562 0.00000 -0.00001 0.00000 -0.00001 1.89561 A33 1.89587 0.00000 -0.00001 0.00001 0.00000 1.89587 A34 1.92232 0.00004 -0.00002 0.00013 0.00010 1.92242 A35 1.75879 -0.00002 -0.00007 -0.00001 -0.00007 1.75872 A36 1.92119 0.00001 0.00003 0.00000 0.00003 1.92122 D1 1.04181 0.00000 0.00011 -0.00049 -0.00037 1.04144 D2 -3.09810 0.00000 0.00015 -0.00057 -0.00042 -3.09852 D3 -1.03458 -0.00001 0.00015 -0.00054 -0.00039 -1.03497 D4 -1.06221 0.00000 0.00012 -0.00048 -0.00036 -1.06257 D5 1.08107 0.00000 0.00015 -0.00057 -0.00041 1.08065 D6 -3.13860 -0.00001 0.00015 -0.00053 -0.00038 -3.13898 D7 3.13804 0.00000 0.00011 -0.00048 -0.00037 3.13767 D8 -1.00187 0.00000 0.00014 -0.00056 -0.00042 -1.00229 D9 1.06165 0.00000 0.00014 -0.00053 -0.00039 1.06126 D10 2.89903 0.00000 0.00013 0.00005 0.00018 2.89921 D11 0.89498 0.00000 0.00015 0.00008 0.00022 0.89521 D12 -1.25271 0.00000 0.00011 0.00018 0.00029 -1.25242 D13 0.74577 0.00000 0.00010 0.00017 0.00026 0.74603 D14 -1.25828 0.00000 0.00011 0.00019 0.00030 -1.25798 D15 2.87721 0.00001 0.00007 0.00029 0.00036 2.87758 D16 -1.39616 -0.00001 0.00009 0.00003 0.00012 -1.39604 D17 2.88298 0.00000 0.00011 0.00006 0.00016 2.88314 D18 0.73529 0.00000 0.00007 0.00016 0.00023 0.73551 D19 -1.15527 0.00000 0.00010 0.00000 0.00010 -1.15517 D20 3.03241 0.00000 0.00009 0.00000 0.00009 3.03250 D21 0.93706 0.00000 0.00009 0.00000 0.00009 0.93715 D22 1.00935 -0.00001 0.00015 -0.00017 -0.00002 1.00933 D23 -1.08615 -0.00001 0.00014 -0.00017 -0.00003 -1.08618 D24 3.10169 -0.00001 0.00013 -0.00017 -0.00003 3.10165 D25 -3.12999 0.00001 0.00013 0.00000 0.00013 -3.12986 D26 1.05769 0.00001 0.00012 0.00000 0.00012 1.05781 D27 -1.03765 0.00001 0.00012 0.00000 0.00012 -1.03753 D28 3.13994 -0.00001 -0.00011 -0.00032 -0.00043 3.13950 D29 1.05215 0.00000 -0.00011 -0.00022 -0.00033 1.05182 D30 -1.07963 -0.00001 -0.00012 -0.00034 -0.00046 -1.08008 D31 1.28840 0.00000 -0.00003 0.00082 0.00079 1.28919 D32 -1.42758 -0.00001 -0.00013 0.00008 -0.00005 -1.42763 D33 -2.86511 0.00001 -0.00005 0.00091 0.00086 -2.86425 D34 0.70209 0.00000 -0.00015 0.00017 0.00002 0.70211 D35 -0.84081 0.00001 -0.00008 0.00093 0.00086 -0.83995 D36 2.72640 0.00000 -0.00018 0.00020 0.00002 2.72642 D37 -1.59434 -0.00001 -0.00019 -0.00061 -0.00079 -1.59513 D38 2.59018 -0.00001 -0.00020 -0.00061 -0.00081 2.58937 D39 0.50301 0.00000 -0.00021 -0.00060 -0.00081 0.50220 D40 1.10830 0.00000 -0.00008 0.00016 0.00008 1.10838 D41 -0.99037 0.00000 -0.00009 0.00016 0.00007 -0.99030 D42 -3.07754 0.00001 -0.00010 0.00017 0.00007 -3.07747 D43 2.98294 0.00000 -0.00063 -0.00084 -0.00147 2.98147 D44 0.22733 -0.00002 -0.00072 -0.00155 -0.00227 0.22506 D45 -1.59421 0.00000 -0.00013 0.00031 0.00019 -1.59403 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002886 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-5.993806D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.011404 -1.780419 -1.318328 2 6 0 0.934582 -1.686028 -0.750355 3 1 0 1.015911 -2.534945 -0.071783 4 1 0 1.769735 -1.721256 -1.448770 5 6 0 0.971266 -0.386116 0.041846 6 6 0 -0.209227 -0.288796 1.050980 7 1 0 0.007986 0.524110 1.746765 8 1 0 -0.213935 -1.211696 1.634672 9 6 0 -1.559702 -0.061831 0.480634 10 6 0 -2.374112 -1.073147 -0.236581 11 1 0 -2.201022 -1.054466 -1.321966 12 1 0 -3.445068 -0.909666 -0.076571 13 1 0 -2.137036 -2.074812 0.117473 14 6 0 2.294358 -0.242154 0.782012 15 1 0 2.381405 -1.009898 1.552096 16 1 0 2.360848 0.734800 1.256302 17 1 0 3.127624 -0.349580 0.088118 18 8 0 0.852271 0.606209 -0.981575 19 8 0 0.866510 1.906930 -0.406690 20 1 0 -0.081529 2.054627 -0.269443 21 8 0 -1.812532 1.263642 0.187349 22 1 0 -2.630327 1.341225 -0.305091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088008 0.000000 3 H 1.769808 1.089832 0.000000 4 H 1.764155 1.089268 1.768172 0.000000 5 C 2.171517 1.522727 2.152294 2.154550 0.000000 6 C 2.808423 2.550561 2.794055 3.495280 1.556081 7 H 3.834796 3.461054 3.698763 4.284492 2.159437 8 H 3.015698 2.689319 2.485055 3.701650 2.150204 9 C 2.942479 3.220994 3.613203 4.190637 2.589110 10 C 2.713135 3.403975 3.695439 4.365881 3.426527 11 H 2.328486 3.249249 3.755454 4.028349 3.517113 12 H 3.774569 4.498673 4.747830 5.453052 4.448835 13 H 2.600767 3.215449 3.191961 4.223858 3.538213 14 C 3.462596 2.506374 2.760486 2.727519 1.522874 15 H 3.801308 2.802093 2.612915 3.144100 2.158345 16 H 4.298247 3.452725 3.776757 3.701221 2.159235 17 H 3.706240 2.701585 3.043143 2.467262 2.157164 18 O 2.552734 2.305339 3.274347 2.545015 1.430475 19 O 3.893435 3.609998 4.456988 3.881428 2.338850 20 H 3.976981 3.905926 4.723094 4.367526 2.676286 21 O 3.854882 4.138415 4.743048 4.941572 3.239198 22 H 4.213081 4.697989 5.326742 5.481545 4.009432 6 7 8 9 10 6 C 0.000000 7 H 1.091840 0.000000 8 H 1.091999 1.753521 0.000000 9 C 1.483438 2.098585 2.113074 0.000000 10 C 2.638133 3.487016 2.861319 1.483382 0.000000 11 H 3.191296 4.097405 3.565801 2.155454 1.099259 12 H 3.482458 4.159789 3.668759 2.141006 1.095114 13 H 2.788859 3.743007 2.597148 2.125392 1.088527 14 C 2.518424 2.597192 2.821095 3.870029 4.850021 15 H 2.735412 2.832701 2.604483 4.192754 5.081172 16 H 2.774021 2.412655 3.249849 4.075167 5.283674 17 H 3.473525 3.639586 3.781679 4.712525 5.558604 18 O 2.461522 2.857166 3.359512 2.898610 3.712789 19 O 2.846617 2.699375 3.880767 3.248056 4.405841 20 H 2.692853 2.532902 3.783128 2.688309 3.878143 21 O 2.393013 2.508579 3.282918 1.380875 2.440424 22 H 3.218326 3.440710 4.014852 1.931882 2.428895 11 12 13 14 15 11 H 0.000000 12 H 1.766246 0.000000 13 H 1.765554 1.762432 0.000000 14 C 5.029415 5.841554 4.841230 0.000000 15 H 5.409330 6.050652 4.858857 1.090888 0.000000 16 H 5.537110 6.179763 5.424187 1.088030 1.769714 17 H 5.556948 6.598568 5.540211 1.089661 1.770902 18 O 3.492321 4.645861 4.163140 2.430962 3.371875 19 O 4.360889 5.160610 5.015008 2.840832 3.826177 20 H 3.907239 4.487497 4.628940 3.467795 4.333054 21 O 2.793310 2.730951 3.354915 4.414476 4.961917 22 H 2.637740 2.404689 3.477240 5.285964 5.839039 16 17 18 19 20 16 H 0.000000 17 H 1.768751 0.000000 18 O 2.701931 2.689797 0.000000 19 O 2.524376 3.232539 1.422172 0.000000 20 H 3.167814 4.025758 1.864680 0.969241 0.000000 21 O 4.340442 5.197834 2.983250 2.818505 1.957215 22 H 5.264744 6.013937 3.623033 3.543758 2.646996 21 22 21 O 0.000000 22 H 0.957761 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.034597 -1.785223 -1.310226 2 6 0 0.956203 -1.679396 -0.741716 3 1 0 1.044074 -2.523509 -0.057986 4 1 0 1.792508 -1.711504 -1.438902 5 6 0 0.980560 -0.374512 0.042746 6 6 0 -0.202003 -0.281474 1.049858 7 1 0 0.007243 0.537431 1.741034 8 1 0 -0.199401 -1.200882 1.639049 9 6 0 -1.553686 -0.069704 0.476540 10 6 0 -2.358350 -1.092345 -0.235599 11 1 0 -2.184066 -1.078631 -1.320867 12 1 0 -3.430890 -0.937261 -0.077858 13 1 0 -2.112998 -2.089774 0.124720 14 6 0 2.301417 -0.214601 0.783632 15 1 0 2.394184 -0.976949 1.558394 16 1 0 2.358794 0.765707 1.252154 17 1 0 3.136459 -0.318892 0.091396 18 8 0 0.854207 0.610615 -0.986729 19 8 0 0.856388 1.914817 -0.419611 20 1 0 -0.093074 2.055056 -0.284391 21 8 0 -1.817691 1.251740 0.175035 22 1 0 -2.635511 1.319248 -0.318845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1608700 1.3393922 1.0489706 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.5802345569 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.5650512644 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.93D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 -0.000002 0.000082 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.036716085 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005104 -0.000000496 0.000001074 2 6 -0.000009696 0.000001168 -0.000004076 3 1 0.000003587 0.000000975 0.000002642 4 1 0.000002195 0.000002852 -0.000002819 5 6 -0.000005953 0.000007090 0.000004727 6 6 -0.000017384 0.000007540 -0.000007008 7 1 0.000001403 0.000000686 0.000010892 8 1 0.000003356 -0.000005514 -0.000005686 9 6 0.000022276 0.000001679 -0.000023639 10 6 0.000007089 0.000015881 0.000019697 11 1 -0.000006146 -0.000004972 -0.000004621 12 1 -0.000004483 0.000001888 0.000000573 13 1 0.000001578 -0.000003929 -0.000000730 14 6 -0.000003879 -0.000001200 -0.000007217 15 1 0.000000506 0.000000997 0.000001804 16 1 -0.000000897 0.000005491 0.000000748 17 1 0.000001934 -0.000001267 -0.000002186 18 8 0.000010837 0.000019496 0.000015630 19 8 0.000003969 -0.000029616 -0.000007660 20 1 -0.000003990 -0.000001462 0.000001181 21 8 -0.000003337 -0.000018694 0.000006614 22 1 0.000002140 0.000001407 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029616 RMS 0.000008709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031601 RMS 0.000005962 Search for a local minimum. Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 12 13 DE= -8.83D-08 DEPred=-5.99D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.74D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00262 0.00274 0.00343 0.00500 0.00819 Eigenvalues --- 0.01037 0.01407 0.02252 0.03455 0.04743 Eigenvalues --- 0.05467 0.05506 0.05615 0.05628 0.05669 Eigenvalues --- 0.05787 0.06649 0.07159 0.07304 0.08469 Eigenvalues --- 0.10074 0.13375 0.15775 0.15871 0.15984 Eigenvalues --- 0.16000 0.16000 0.16003 0.16027 0.16054 Eigenvalues --- 0.16084 0.16314 0.17186 0.18148 0.20361 Eigenvalues --- 0.23595 0.24782 0.26172 0.29427 0.30149 Eigenvalues --- 0.30937 0.31906 0.33069 0.33538 0.33789 Eigenvalues --- 0.34003 0.34027 0.34172 0.34173 0.34203 Eigenvalues --- 0.34248 0.34414 0.34719 0.35017 0.39224 Eigenvalues --- 0.40667 0.46537 0.48543 0.51479 0.53867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.06897805D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.80088 -0.71740 -0.20557 0.11193 0.01017 Iteration 1 RMS(Cart)= 0.00088754 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05604 0.00000 0.00001 0.00000 0.00001 2.05605 R2 2.05948 0.00000 0.00002 -0.00001 0.00000 2.05949 R3 2.05842 0.00000 0.00001 0.00000 0.00001 2.05843 R4 2.87754 0.00000 -0.00001 0.00002 0.00001 2.87755 R5 2.94057 -0.00001 -0.00010 0.00003 -0.00007 2.94050 R6 2.87782 0.00000 -0.00001 -0.00001 -0.00001 2.87780 R7 2.70321 -0.00002 0.00005 -0.00007 -0.00002 2.70318 R8 2.06328 0.00001 0.00003 0.00001 0.00004 2.06332 R9 2.06358 0.00000 0.00002 -0.00001 0.00000 2.06358 R10 2.80329 -0.00002 -0.00007 -0.00002 -0.00009 2.80320 R11 2.80319 -0.00001 -0.00001 -0.00006 -0.00006 2.80312 R12 2.60948 -0.00002 0.00000 -0.00003 -0.00003 2.60944 R13 2.07730 0.00000 0.00002 0.00000 0.00003 2.07733 R14 2.06947 0.00000 0.00001 0.00001 0.00001 2.06948 R15 2.05702 0.00000 0.00002 -0.00001 0.00001 2.05703 R16 2.06148 0.00000 0.00001 -0.00001 0.00000 2.06148 R17 2.05608 0.00001 0.00001 0.00001 0.00002 2.05610 R18 2.05916 0.00000 0.00001 0.00000 0.00001 2.05917 R19 2.68752 -0.00003 0.00001 -0.00008 -0.00007 2.68745 R20 1.83160 0.00000 -0.00002 0.00001 -0.00001 1.83159 R21 1.80991 0.00000 0.00001 -0.00001 -0.00001 1.80990 A1 1.89735 0.00000 0.00001 0.00000 0.00002 1.89736 A2 1.88918 0.00000 0.00004 0.00000 0.00004 1.88922 A3 1.94560 0.00000 -0.00002 0.00002 -0.00001 1.94559 A4 1.89317 0.00000 0.00001 -0.00001 0.00000 1.89317 A5 1.91690 0.00000 0.00000 -0.00004 -0.00004 1.91687 A6 1.92060 0.00000 -0.00004 0.00002 -0.00002 1.92058 A7 1.95250 -0.00001 -0.00009 0.00002 -0.00007 1.95243 A8 1.93316 0.00001 0.00000 0.00007 0.00008 1.93324 A9 1.79054 0.00000 -0.00002 -0.00001 -0.00003 1.79052 A10 1.91559 0.00000 0.00001 0.00005 0.00006 1.91564 A11 1.93636 0.00000 0.00008 -0.00002 0.00005 1.93641 A12 1.93309 -0.00001 0.00002 -0.00011 -0.00009 1.93300 A13 1.88484 0.00000 -0.00002 0.00007 0.00005 1.88489 A14 1.87240 0.00000 -0.00004 -0.00006 -0.00010 1.87231 A15 2.03853 0.00000 0.00002 -0.00001 0.00001 2.03854 A16 1.86447 0.00000 0.00000 -0.00002 -0.00002 1.86445 A17 1.88831 0.00000 0.00006 0.00003 0.00009 1.88840 A18 1.90804 0.00000 -0.00002 -0.00001 -0.00004 1.90801 A19 2.19124 0.00001 0.00020 0.00007 0.00027 2.19151 A20 1.97709 0.00000 0.00003 0.00010 0.00013 1.97722 A21 2.03890 0.00000 0.00002 0.00004 0.00007 2.03897 A22 1.95990 0.00001 0.00009 0.00006 0.00015 1.96006 A23 1.94388 0.00000 -0.00004 -0.00001 -0.00005 1.94384 A24 1.92893 0.00000 0.00003 -0.00001 0.00001 1.92894 A25 1.87100 0.00000 -0.00002 -0.00003 -0.00005 1.87095 A26 1.87811 0.00000 -0.00005 -0.00003 -0.00008 1.87803 A27 1.87846 0.00000 0.00000 0.00001 0.00000 1.87847 A28 1.92399 0.00000 0.00004 -0.00001 0.00003 1.92402 A29 1.92820 0.00000 0.00000 -0.00001 -0.00002 1.92818 A30 1.92363 0.00000 -0.00002 0.00003 0.00001 1.92364 A31 1.89582 0.00000 -0.00001 -0.00001 -0.00002 1.89580 A32 1.89561 0.00000 -0.00001 0.00001 0.00000 1.89561 A33 1.89587 0.00000 0.00001 -0.00001 0.00000 1.89587 A34 1.92242 -0.00002 0.00005 -0.00009 -0.00004 1.92239 A35 1.75872 0.00000 -0.00008 0.00007 -0.00001 1.75871 A36 1.92122 0.00000 0.00001 0.00004 0.00005 1.92127 D1 1.04144 0.00000 -0.00048 -0.00046 -0.00094 1.04050 D2 -3.09852 0.00000 -0.00054 -0.00033 -0.00087 -3.09939 D3 -1.03497 0.00000 -0.00052 -0.00043 -0.00095 -1.03592 D4 -1.06257 0.00000 -0.00048 -0.00045 -0.00093 -1.06351 D5 1.08065 0.00000 -0.00054 -0.00032 -0.00086 1.07980 D6 -3.13898 0.00000 -0.00052 -0.00042 -0.00094 -3.13993 D7 3.13767 0.00000 -0.00047 -0.00043 -0.00091 3.13676 D8 -1.00229 0.00000 -0.00053 -0.00031 -0.00083 -1.00312 D9 1.06126 0.00000 -0.00051 -0.00041 -0.00092 1.06034 D10 2.89921 0.00000 0.00000 0.00028 0.00028 2.89949 D11 0.89521 0.00000 0.00003 0.00030 0.00033 0.89553 D12 -1.25242 0.00000 0.00007 0.00037 0.00044 -1.25198 D13 0.74603 0.00000 0.00006 0.00014 0.00019 0.74622 D14 -1.25798 0.00000 0.00008 0.00016 0.00024 -1.25774 D15 2.87758 0.00000 0.00013 0.00023 0.00036 2.87793 D16 -1.39604 0.00000 -0.00003 0.00026 0.00023 -1.39580 D17 2.88314 0.00000 0.00000 0.00028 0.00028 2.88342 D18 0.73551 0.00000 0.00004 0.00035 0.00040 0.73591 D19 -1.15517 0.00000 -0.00003 -0.00032 -0.00034 -1.15552 D20 3.03250 0.00000 -0.00004 -0.00029 -0.00033 3.03217 D21 0.93715 0.00000 -0.00003 -0.00029 -0.00032 0.93683 D22 1.00933 0.00000 -0.00014 -0.00021 -0.00035 1.00898 D23 -1.08618 0.00000 -0.00015 -0.00018 -0.00033 -1.08651 D24 3.10165 0.00000 -0.00014 -0.00019 -0.00032 3.10133 D25 -3.12986 0.00000 -0.00002 -0.00028 -0.00030 -3.13016 D26 1.05781 0.00000 -0.00003 -0.00026 -0.00029 1.05752 D27 -1.03753 0.00000 -0.00002 -0.00026 -0.00028 -1.03781 D28 3.13950 0.00000 -0.00022 -0.00018 -0.00040 3.13910 D29 1.05182 0.00000 -0.00014 -0.00019 -0.00033 1.05149 D30 -1.08008 0.00000 -0.00022 -0.00015 -0.00037 -1.08045 D31 1.28919 0.00000 0.00089 0.00064 0.00153 1.29072 D32 -1.42763 0.00000 0.00021 0.00007 0.00028 -1.42735 D33 -2.86425 0.00001 0.00092 0.00076 0.00168 -2.86257 D34 0.70211 0.00000 0.00024 0.00018 0.00043 0.70254 D35 -0.83995 0.00001 0.00095 0.00074 0.00168 -0.83827 D36 2.72642 0.00000 0.00027 0.00016 0.00043 2.72685 D37 -1.59513 0.00000 -0.00053 -0.00053 -0.00106 -1.59619 D38 2.58937 0.00000 -0.00053 -0.00054 -0.00107 2.58830 D39 0.50220 0.00000 -0.00052 -0.00054 -0.00106 0.50114 D40 1.10838 0.00000 0.00017 0.00007 0.00025 1.10863 D41 -0.99030 0.00000 0.00017 0.00007 0.00024 -0.99006 D42 -3.07747 0.00000 0.00019 0.00007 0.00026 -3.07722 D43 2.98147 0.00000 -0.00081 -0.00022 -0.00103 2.98044 D44 0.22506 -0.00001 -0.00147 -0.00075 -0.00222 0.22284 D45 -1.59403 0.00000 -0.00003 -0.00009 -0.00013 -1.59415 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003788 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-4.516965D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.011249 -1.779955 -1.318309 2 6 0 0.934720 -1.685547 -0.750803 3 1 0 1.016621 -2.534666 -0.072549 4 1 0 1.769532 -1.720318 -1.449656 5 6 0 0.971515 -0.385905 0.041848 6 6 0 -0.209228 -0.288742 1.050650 7 1 0 0.007758 0.524050 1.746671 8 1 0 -0.213995 -1.211754 1.634167 9 6 0 -1.559534 -0.061887 0.479988 10 6 0 -2.374704 -1.073474 -0.235909 11 1 0 -2.202566 -1.055667 -1.321475 12 1 0 -3.445495 -0.909621 -0.075132 13 1 0 -2.137581 -2.074968 0.118616 14 6 0 2.294449 -0.242363 0.782363 15 1 0 2.381081 -1.010130 1.552471 16 1 0 2.361091 0.734572 1.256690 17 1 0 3.127875 -0.350017 0.088690 18 8 0 0.853042 0.606758 -0.981289 19 8 0 0.866915 1.907227 -0.405914 20 1 0 -0.081210 2.054874 -0.269245 21 8 0 -1.812448 1.263466 0.186317 22 1 0 -2.629677 1.340798 -0.307095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088014 0.000000 3 H 1.769824 1.089834 0.000000 4 H 1.764190 1.089273 1.768180 0.000000 5 C 2.171523 1.522733 2.152276 2.154547 0.000000 6 C 2.807899 2.550473 2.794362 3.495201 1.556045 7 H 3.834391 3.461063 3.699069 4.284570 2.159460 8 H 3.015079 2.689257 2.485435 3.701753 2.150102 9 C 2.941597 3.220624 3.613379 4.190059 2.589046 10 C 2.713573 3.404708 3.696329 4.366495 3.427401 11 H 2.329288 3.250381 3.756384 4.029361 3.518809 12 H 3.775189 4.499431 4.748816 5.453719 4.449487 13 H 2.601780 3.216609 3.193251 4.225019 3.539110 14 C 3.462660 2.506440 2.760140 2.727966 1.522867 15 H 3.801331 2.802360 2.612787 3.145016 2.158360 16 H 4.298282 3.452758 3.776558 3.701450 2.159221 17 H 3.706444 2.701540 3.042381 2.467657 2.157168 18 O 2.553154 2.305311 3.274310 2.544524 1.430463 19 O 3.893576 3.609926 4.456899 3.881133 2.338779 20 H 3.976807 3.905734 4.723113 4.367000 2.676268 21 O 3.853853 4.137850 4.743042 4.940643 3.239096 22 H 4.211430 4.696868 5.326323 5.479865 4.008971 6 7 8 9 10 6 C 0.000000 7 H 1.091860 0.000000 8 H 1.092001 1.753525 0.000000 9 C 1.483389 2.098621 2.113007 0.000000 10 C 2.638242 3.486951 2.860938 1.483348 0.000000 11 H 3.191950 4.098116 3.565753 2.155541 1.099273 12 H 3.482283 4.159247 3.668184 2.140949 1.095122 13 H 2.788877 3.742718 2.596577 2.125376 1.088534 14 C 2.518438 2.597352 2.820918 3.870037 4.850630 15 H 2.735312 2.832682 2.604179 4.192593 5.081320 16 H 2.774197 2.413002 3.249884 4.075403 5.284377 17 H 3.473526 3.639784 3.781426 4.712529 5.559418 18 O 2.461527 2.857116 3.359488 2.898782 3.714447 19 O 2.846390 2.699064 3.880507 3.248058 4.406991 20 H 2.692776 2.532835 3.783050 2.688394 3.879147 21 O 2.393060 2.508902 3.282992 1.380858 2.440429 22 H 3.218298 3.441089 4.014915 1.931899 2.428742 11 12 13 14 15 11 H 0.000000 12 H 1.766232 0.000000 13 H 1.765520 1.762445 0.000000 14 C 5.030979 5.841874 4.841683 0.000000 15 H 5.410311 6.050470 4.858820 1.090888 0.000000 16 H 5.538850 6.180094 5.424646 1.088039 1.769709 17 H 5.558787 6.599181 5.540882 1.089665 1.770905 18 O 3.495157 4.647359 4.164765 2.430870 3.371820 19 O 4.363336 5.161485 5.015974 2.840879 3.826087 20 H 3.909322 4.488242 4.629761 3.467987 4.333103 21 O 2.793565 2.730843 3.354912 4.414680 4.961986 22 H 2.637126 2.404943 3.477190 5.285863 5.838883 16 17 18 19 20 16 H 0.000000 17 H 1.768760 0.000000 18 O 2.701684 2.689821 0.000000 19 O 2.524269 3.232912 1.422135 0.000000 20 H 3.168045 4.026145 1.864638 0.969237 0.000000 21 O 4.340951 5.198043 2.983187 2.818537 1.957306 22 H 5.265046 6.013727 3.622525 3.543552 2.646889 21 22 21 O 0.000000 22 H 0.957757 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.033437 -1.784656 -1.310453 2 6 0 0.955440 -1.679278 -0.742491 3 1 0 1.043608 -2.523727 -0.059210 4 1 0 1.791314 -1.711177 -1.440210 5 6 0 0.980533 -0.374787 0.042613 6 6 0 -0.202134 -0.281569 1.049532 7 1 0 0.007297 0.537034 1.741043 8 1 0 -0.199908 -1.201179 1.638412 9 6 0 -1.553620 -0.069265 0.476073 10 6 0 -2.359540 -1.091738 -0.234814 11 1 0 -2.186310 -1.078818 -1.320275 12 1 0 -3.431839 -0.935855 -0.076172 13 1 0 -2.114519 -2.089148 0.125802 14 6 0 2.301379 -0.215951 0.783735 15 1 0 2.393498 -0.978478 1.558399 16 1 0 2.359363 0.764247 1.252433 17 1 0 3.136466 -0.320710 0.091618 18 8 0 0.854999 0.610889 -0.986420 19 8 0 0.857413 1.914753 -0.418619 20 1 0 -0.092061 2.055310 -0.283856 21 8 0 -1.817191 1.252210 0.174405 22 1 0 -2.634467 1.319877 -0.320348 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1610514 1.3392103 1.0487890 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.5722935616 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.5571121336 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.93D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 0.000001 0.000204 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.036716150 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002166 0.000001014 -0.000000571 2 6 -0.000004385 0.000003711 0.000006157 3 1 0.000001160 -0.000000706 0.000000384 4 1 -0.000000025 0.000001169 -0.000000666 5 6 0.000003130 0.000002155 -0.000012958 6 6 -0.000009558 -0.000002898 0.000011277 7 1 0.000002818 -0.000002765 0.000000196 8 1 0.000000453 -0.000002275 -0.000002083 9 6 -0.000001523 0.000008879 -0.000015867 10 6 0.000010548 0.000003725 0.000010381 11 1 -0.000003384 -0.000000247 -0.000001690 12 1 -0.000003782 -0.000001094 0.000000072 13 1 0.000001929 0.000000072 -0.000000526 14 6 0.000000099 -0.000004317 0.000000009 15 1 0.000001645 -0.000000093 0.000001555 16 1 -0.000002615 0.000001022 -0.000001583 17 1 -0.000000287 -0.000000783 -0.000001184 18 8 0.000000445 0.000009726 0.000006322 19 8 0.000006594 -0.000005097 -0.000007221 20 1 -0.000006600 -0.000000701 0.000004190 21 8 0.000007637 -0.000009624 -0.000000496 22 1 -0.000002135 -0.000000873 0.000004303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015867 RMS 0.000004991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012199 RMS 0.000003177 Search for a local minimum. Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 12 13 14 DE= -6.54D-08 DEPred=-4.52D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 5.28D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00228 0.00260 0.00340 0.00493 0.00773 Eigenvalues --- 0.01058 0.01382 0.02256 0.03510 0.04741 Eigenvalues --- 0.05464 0.05514 0.05614 0.05623 0.05658 Eigenvalues --- 0.05769 0.06698 0.07157 0.07301 0.08492 Eigenvalues --- 0.10072 0.13416 0.15591 0.15874 0.15997 Eigenvalues --- 0.16000 0.16001 0.16026 0.16048 0.16079 Eigenvalues --- 0.16094 0.16332 0.17197 0.18130 0.20134 Eigenvalues --- 0.23607 0.25369 0.26207 0.29461 0.30405 Eigenvalues --- 0.30900 0.31966 0.33071 0.33540 0.33792 Eigenvalues --- 0.34028 0.34034 0.34174 0.34195 0.34221 Eigenvalues --- 0.34249 0.34436 0.34760 0.35148 0.39153 Eigenvalues --- 0.40742 0.45429 0.47228 0.51733 0.53873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.47991637D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11789 -0.02623 -0.16291 0.02008 0.05116 Iteration 1 RMS(Cart)= 0.00019489 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05605 0.00000 0.00000 0.00000 0.00000 2.05605 R2 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R4 2.87755 -0.00001 -0.00001 -0.00001 -0.00002 2.87753 R5 2.94050 0.00000 -0.00003 0.00003 0.00000 2.94050 R6 2.87780 0.00000 -0.00001 0.00001 0.00000 2.87780 R7 2.70318 0.00000 0.00000 0.00001 0.00000 2.70319 R8 2.06332 0.00000 0.00001 -0.00001 0.00000 2.06332 R9 2.06358 0.00000 0.00000 0.00000 0.00000 2.06359 R10 2.80320 -0.00001 -0.00003 0.00000 -0.00003 2.80317 R11 2.80312 -0.00001 -0.00001 -0.00002 -0.00003 2.80309 R12 2.60944 -0.00001 -0.00002 -0.00001 -0.00003 2.60941 R13 2.07733 0.00000 0.00000 0.00000 0.00001 2.07733 R14 2.06948 0.00000 0.00001 0.00001 0.00001 2.06949 R15 2.05703 0.00000 0.00001 0.00000 0.00000 2.05703 R16 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R17 2.05610 0.00000 0.00000 0.00000 0.00000 2.05610 R18 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R19 2.68745 -0.00001 -0.00003 0.00000 -0.00003 2.68741 R20 1.83159 0.00001 0.00000 0.00001 0.00001 1.83160 R21 1.80990 0.00000 -0.00001 0.00000 0.00000 1.80990 A1 1.89736 0.00000 0.00001 0.00000 0.00001 1.89737 A2 1.88922 0.00000 0.00002 -0.00001 0.00001 1.88924 A3 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A4 1.89317 0.00000 0.00000 -0.00001 0.00000 1.89317 A5 1.91687 0.00000 -0.00001 0.00000 -0.00001 1.91686 A6 1.92058 0.00000 -0.00002 0.00001 -0.00001 1.92057 A7 1.95243 -0.00001 -0.00004 -0.00003 -0.00007 1.95236 A8 1.93324 0.00000 0.00000 0.00002 0.00002 1.93326 A9 1.79052 0.00000 0.00001 0.00001 0.00002 1.79054 A10 1.91564 0.00000 0.00000 0.00000 0.00000 1.91564 A11 1.93641 0.00000 0.00004 -0.00001 0.00003 1.93644 A12 1.93300 0.00000 -0.00001 0.00001 0.00000 1.93300 A13 1.88489 0.00000 0.00002 -0.00001 0.00001 1.88490 A14 1.87231 0.00000 -0.00004 0.00002 -0.00002 1.87228 A15 2.03854 -0.00001 0.00001 -0.00004 -0.00003 2.03851 A16 1.86445 0.00000 0.00000 0.00000 0.00001 1.86445 A17 1.88840 0.00001 0.00003 0.00002 0.00006 1.88846 A18 1.90801 0.00000 -0.00002 0.00001 -0.00001 1.90800 A19 2.19151 -0.00001 0.00004 -0.00002 0.00002 2.19153 A20 1.97722 0.00000 0.00001 0.00002 0.00003 1.97725 A21 2.03897 0.00001 0.00002 0.00003 0.00005 2.03902 A22 1.96006 0.00000 0.00004 0.00001 0.00005 1.96010 A23 1.94384 0.00000 -0.00002 0.00003 0.00001 1.94385 A24 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A25 1.87095 0.00000 -0.00002 -0.00001 -0.00003 1.87092 A26 1.87803 0.00000 0.00000 -0.00001 -0.00001 1.87801 A27 1.87847 0.00000 0.00000 0.00000 0.00000 1.87846 A28 1.92402 0.00000 0.00001 0.00002 0.00004 1.92406 A29 1.92818 -0.00001 -0.00002 -0.00003 -0.00005 1.92814 A30 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A31 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A32 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A33 1.89587 0.00000 0.00001 0.00000 0.00001 1.89588 A34 1.92239 0.00000 0.00002 0.00001 0.00003 1.92242 A35 1.75871 0.00000 0.00001 -0.00001 -0.00001 1.75870 A36 1.92127 0.00000 0.00001 0.00000 0.00001 1.92128 D1 1.04050 0.00000 -0.00030 0.00004 -0.00026 1.04024 D2 -3.09939 0.00000 -0.00031 0.00002 -0.00029 -3.09968 D3 -1.03592 0.00000 -0.00032 0.00005 -0.00027 -1.03619 D4 -1.06351 0.00000 -0.00030 0.00003 -0.00027 -1.06377 D5 1.07980 0.00000 -0.00031 0.00002 -0.00030 1.07950 D6 -3.13993 0.00000 -0.00032 0.00004 -0.00028 -3.14021 D7 3.13676 0.00000 -0.00028 0.00003 -0.00025 3.13651 D8 -1.00312 0.00000 -0.00030 0.00002 -0.00028 -1.00341 D9 1.06034 0.00000 -0.00031 0.00004 -0.00027 1.06008 D10 2.89949 0.00000 -0.00005 0.00003 -0.00003 2.89946 D11 0.89553 0.00000 -0.00005 0.00002 -0.00003 0.89551 D12 -1.25198 0.00000 0.00001 0.00002 0.00003 -1.25195 D13 0.74622 0.00000 -0.00004 0.00003 -0.00001 0.74621 D14 -1.25774 0.00000 -0.00003 0.00002 -0.00001 -1.25775 D15 2.87793 0.00000 0.00003 0.00002 0.00005 2.87798 D16 -1.39580 0.00000 -0.00005 0.00002 -0.00003 -1.39583 D17 2.88342 0.00000 -0.00004 0.00002 -0.00003 2.88340 D18 0.73591 0.00000 0.00001 0.00002 0.00003 0.73594 D19 -1.15552 0.00000 -0.00013 -0.00007 -0.00020 -1.15572 D20 3.03217 0.00000 -0.00012 -0.00006 -0.00019 3.03198 D21 0.93683 0.00000 -0.00012 -0.00005 -0.00017 0.93666 D22 1.00898 0.00000 -0.00018 -0.00010 -0.00027 1.00871 D23 -1.08651 0.00000 -0.00017 -0.00009 -0.00026 -1.08677 D24 3.10133 0.00000 -0.00016 -0.00008 -0.00024 3.10109 D25 -3.13016 0.00000 -0.00013 -0.00010 -0.00023 -3.13040 D26 1.05752 0.00000 -0.00013 -0.00010 -0.00022 1.05730 D27 -1.03781 0.00000 -0.00012 -0.00008 -0.00020 -1.03802 D28 3.13910 0.00000 -0.00008 -0.00001 -0.00009 3.13901 D29 1.05149 0.00000 -0.00005 0.00002 -0.00004 1.05145 D30 -1.08045 0.00000 -0.00007 0.00002 -0.00006 -1.08051 D31 1.29072 0.00000 0.00027 0.00015 0.00043 1.29115 D32 -1.42735 0.00000 0.00008 0.00006 0.00014 -1.42721 D33 -2.86257 0.00000 0.00033 0.00013 0.00046 -2.86212 D34 0.70254 0.00000 0.00014 0.00003 0.00017 0.70271 D35 -0.83827 0.00000 0.00034 0.00015 0.00049 -0.83778 D36 2.72685 0.00000 0.00015 0.00006 0.00020 2.72705 D37 -1.59619 0.00000 -0.00004 -0.00026 -0.00030 -1.59650 D38 2.58830 0.00000 -0.00004 -0.00026 -0.00030 2.58800 D39 0.50114 0.00000 -0.00002 -0.00027 -0.00030 0.50085 D40 1.10863 0.00000 0.00015 -0.00016 -0.00001 1.10862 D41 -0.99006 0.00000 0.00016 -0.00017 -0.00001 -0.99007 D42 -3.07722 0.00000 0.00017 -0.00018 -0.00001 -3.07722 D43 2.98044 0.00000 0.00033 -0.00005 0.00028 2.98072 D44 0.22284 0.00000 0.00015 -0.00013 0.00003 0.22287 D45 -1.59415 0.00001 0.00003 0.00008 0.00010 -1.59405 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-6.035831D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.556 -DE/DX = 0.0 ! ! R6 R(5,14) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,18) 1.4305 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(6,8) 1.092 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4834 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4833 -DE/DX = 0.0 ! ! R12 R(9,21) 1.3809 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0993 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0951 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0909 -DE/DX = 0.0 ! ! R17 R(14,16) 1.088 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0897 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4221 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9692 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9578 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7109 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2446 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.4742 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4706 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8284 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0412 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.8658 -DE/DX = 0.0 ! ! A8 A(2,5,14) 110.7666 -DE/DX = 0.0 ! ! A9 A(2,5,18) 102.5891 -DE/DX = 0.0 ! ! A10 A(6,5,14) 109.7583 -DE/DX = 0.0 ! ! A11 A(6,5,18) 110.9484 -DE/DX = 0.0 ! ! A12 A(14,5,18) 110.7528 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9965 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.2752 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.7999 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8249 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.1974 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3208 -DE/DX = 0.0 ! ! A19 A(6,9,10) 125.5644 -DE/DX = 0.0 ! ! A20 A(6,9,21) 113.2862 -DE/DX = 0.0 ! ! A21 A(10,9,21) 116.8243 -DE/DX = 0.0 ! ! A22 A(9,10,11) 112.3029 -DE/DX = 0.0 ! ! A23 A(9,10,12) 111.3736 -DE/DX = 0.0 ! ! A24 A(9,10,13) 110.52 -DE/DX = 0.0 ! ! A25 A(11,10,12) 107.1978 -DE/DX = 0.0 ! ! A26 A(11,10,13) 107.6031 -DE/DX = 0.0 ! ! A27 A(12,10,13) 107.6282 -DE/DX = 0.0 ! ! A28 A(5,14,15) 110.2383 -DE/DX = 0.0 ! ! A29 A(5,14,16) 110.4767 -DE/DX = 0.0 ! ! A30 A(5,14,17) 110.2164 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.6214 -DE/DX = 0.0 ! ! A32 A(15,14,17) 108.6102 -DE/DX = 0.0 ! ! A33 A(16,14,17) 108.6254 -DE/DX = 0.0 ! ! A34 A(5,18,19) 110.1446 -DE/DX = 0.0 ! ! A35 A(18,19,20) 100.7666 -DE/DX = 0.0 ! ! A36 A(9,21,22) 110.0808 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 59.6161 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) -177.5817 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -59.354 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -60.9345 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 61.8677 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) -179.9046 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.7231 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -57.4747 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 60.753 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 166.1285 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 51.3103 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -71.7332 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) 42.755 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) -72.0632 -DE/DX = 0.0 ! ! D15 D(14,5,6,9) 164.8933 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) -79.9737 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) 165.2081 -DE/DX = 0.0 ! ! D18 D(18,5,6,9) 42.1646 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -66.2063 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) 173.7306 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 53.6765 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 57.8105 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -62.2527 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) 177.6933 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) -179.3452 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 60.5917 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -59.4624 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) 179.8571 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) 60.2458 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) -61.9055 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 73.953 -DE/DX = 0.0 ! ! D32 D(5,6,9,21) -81.7811 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) -164.0134 -DE/DX = 0.0 ! ! D34 D(7,6,9,21) 40.2525 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -48.0291 -DE/DX = 0.0 ! ! D36 D(8,6,9,21) 156.2368 -DE/DX = 0.0 ! ! D37 D(6,9,10,11) -91.4552 -DE/DX = 0.0 ! ! D38 D(6,9,10,12) 148.2987 -DE/DX = 0.0 ! ! D39 D(6,9,10,13) 28.7135 -DE/DX = 0.0 ! ! D40 D(21,9,10,11) 63.5198 -DE/DX = 0.0 ! ! D41 D(21,9,10,12) -56.7262 -DE/DX = 0.0 ! ! D42 D(21,9,10,13) -176.3115 -DE/DX = 0.0 ! ! D43 D(6,9,21,22) 170.7668 -DE/DX = 0.0 ! ! D44 D(10,9,21,22) 12.7677 -DE/DX = 0.0 ! ! D45 D(5,18,19,20) -91.3381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.011249 -1.779955 -1.318309 2 6 0 0.934720 -1.685547 -0.750803 3 1 0 1.016621 -2.534666 -0.072549 4 1 0 1.769532 -1.720318 -1.449656 5 6 0 0.971515 -0.385905 0.041848 6 6 0 -0.209228 -0.288742 1.050650 7 1 0 0.007758 0.524050 1.746671 8 1 0 -0.213995 -1.211754 1.634167 9 6 0 -1.559534 -0.061887 0.479988 10 6 0 -2.374704 -1.073474 -0.235909 11 1 0 -2.202566 -1.055667 -1.321475 12 1 0 -3.445495 -0.909621 -0.075132 13 1 0 -2.137581 -2.074968 0.118616 14 6 0 2.294449 -0.242363 0.782363 15 1 0 2.381081 -1.010130 1.552471 16 1 0 2.361091 0.734572 1.256690 17 1 0 3.127875 -0.350017 0.088690 18 8 0 0.853042 0.606758 -0.981289 19 8 0 0.866915 1.907227 -0.405914 20 1 0 -0.081210 2.054874 -0.269245 21 8 0 -1.812448 1.263466 0.186317 22 1 0 -2.629677 1.340798 -0.307095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088014 0.000000 3 H 1.769824 1.089834 0.000000 4 H 1.764190 1.089273 1.768180 0.000000 5 C 2.171523 1.522733 2.152276 2.154547 0.000000 6 C 2.807899 2.550473 2.794362 3.495201 1.556045 7 H 3.834391 3.461063 3.699069 4.284570 2.159460 8 H 3.015079 2.689257 2.485435 3.701753 2.150102 9 C 2.941597 3.220624 3.613379 4.190059 2.589046 10 C 2.713573 3.404708 3.696329 4.366495 3.427401 11 H 2.329288 3.250381 3.756384 4.029361 3.518809 12 H 3.775189 4.499431 4.748816 5.453719 4.449487 13 H 2.601780 3.216609 3.193251 4.225019 3.539110 14 C 3.462660 2.506440 2.760140 2.727966 1.522867 15 H 3.801331 2.802360 2.612787 3.145016 2.158360 16 H 4.298282 3.452758 3.776558 3.701450 2.159221 17 H 3.706444 2.701540 3.042381 2.467657 2.157168 18 O 2.553154 2.305311 3.274310 2.544524 1.430463 19 O 3.893576 3.609926 4.456899 3.881133 2.338779 20 H 3.976807 3.905734 4.723113 4.367000 2.676268 21 O 3.853853 4.137850 4.743042 4.940643 3.239096 22 H 4.211430 4.696868 5.326323 5.479865 4.008971 6 7 8 9 10 6 C 0.000000 7 H 1.091860 0.000000 8 H 1.092001 1.753525 0.000000 9 C 1.483389 2.098621 2.113007 0.000000 10 C 2.638242 3.486951 2.860938 1.483348 0.000000 11 H 3.191950 4.098116 3.565753 2.155541 1.099273 12 H 3.482283 4.159247 3.668184 2.140949 1.095122 13 H 2.788877 3.742718 2.596577 2.125376 1.088534 14 C 2.518438 2.597352 2.820918 3.870037 4.850630 15 H 2.735312 2.832682 2.604179 4.192593 5.081320 16 H 2.774197 2.413002 3.249884 4.075403 5.284377 17 H 3.473526 3.639784 3.781426 4.712529 5.559418 18 O 2.461527 2.857116 3.359488 2.898782 3.714447 19 O 2.846390 2.699064 3.880507 3.248058 4.406991 20 H 2.692776 2.532835 3.783050 2.688394 3.879147 21 O 2.393060 2.508902 3.282992 1.380858 2.440429 22 H 3.218298 3.441089 4.014915 1.931899 2.428742 11 12 13 14 15 11 H 0.000000 12 H 1.766232 0.000000 13 H 1.765520 1.762445 0.000000 14 C 5.030979 5.841874 4.841683 0.000000 15 H 5.410311 6.050470 4.858820 1.090888 0.000000 16 H 5.538850 6.180094 5.424646 1.088039 1.769709 17 H 5.558787 6.599181 5.540882 1.089665 1.770905 18 O 3.495157 4.647359 4.164765 2.430870 3.371820 19 O 4.363336 5.161485 5.015974 2.840879 3.826087 20 H 3.909322 4.488242 4.629761 3.467987 4.333103 21 O 2.793565 2.730843 3.354912 4.414680 4.961986 22 H 2.637126 2.404943 3.477190 5.285863 5.838883 16 17 18 19 20 16 H 0.000000 17 H 1.768760 0.000000 18 O 2.701684 2.689821 0.000000 19 O 2.524269 3.232912 1.422135 0.000000 20 H 3.168045 4.026145 1.864638 0.969237 0.000000 21 O 4.340951 5.198043 2.983187 2.818537 1.957306 22 H 5.265046 6.013727 3.622525 3.543552 2.646889 21 22 21 O 0.000000 22 H 0.957757 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.033437 -1.784656 -1.310453 2 6 0 0.955440 -1.679278 -0.742491 3 1 0 1.043608 -2.523727 -0.059210 4 1 0 1.791314 -1.711177 -1.440210 5 6 0 0.980533 -0.374787 0.042613 6 6 0 -0.202134 -0.281569 1.049532 7 1 0 0.007297 0.537034 1.741043 8 1 0 -0.199908 -1.201179 1.638412 9 6 0 -1.553620 -0.069265 0.476073 10 6 0 -2.359540 -1.091738 -0.234814 11 1 0 -2.186310 -1.078818 -1.320275 12 1 0 -3.431839 -0.935855 -0.076172 13 1 0 -2.114519 -2.089148 0.125802 14 6 0 2.301379 -0.215951 0.783735 15 1 0 2.393498 -0.978478 1.558399 16 1 0 2.359363 0.764247 1.252433 17 1 0 3.136466 -0.320710 0.091618 18 8 0 0.854999 0.610889 -0.986420 19 8 0 0.857413 1.914753 -0.418619 20 1 0 -0.092061 2.055310 -0.283856 21 8 0 -1.817191 1.252210 0.174405 22 1 0 -2.634467 1.319877 -0.320348 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1610514 1.3392103 1.0487890 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.29614 -19.29597 -19.28545 -10.34647 -10.34290 Alpha occ. eigenvalues -- -10.29503 -10.28880 -10.27680 -10.26739 -1.21911 Alpha occ. eigenvalues -- -1.17315 -1.00633 -0.89903 -0.86003 -0.81021 Alpha occ. eigenvalues -- -0.79025 -0.70864 -0.66323 -0.60476 -0.59976 Alpha occ. eigenvalues -- -0.57471 -0.55798 -0.54940 -0.52603 -0.51704 Alpha occ. eigenvalues -- -0.48896 -0.47878 -0.47269 -0.46912 -0.46193 Alpha occ. eigenvalues -- -0.46051 -0.44418 -0.42766 -0.41518 -0.36288 Alpha occ. eigenvalues -- -0.34895 -0.24347 Alpha virt. eigenvalues -- 0.02295 0.03395 0.03718 0.04091 0.05127 Alpha virt. eigenvalues -- 0.05337 0.05708 0.05890 0.06397 0.07541 Alpha virt. eigenvalues -- 0.07705 0.07998 0.08717 0.09705 0.10332 Alpha virt. eigenvalues -- 0.10659 0.11275 0.11811 0.12148 0.12422 Alpha virt. eigenvalues -- 0.13106 0.13359 0.13443 0.14123 0.14417 Alpha virt. eigenvalues -- 0.14812 0.14990 0.15505 0.15950 0.16293 Alpha virt. eigenvalues -- 0.17117 0.17666 0.18185 0.18464 0.18881 Alpha virt. eigenvalues -- 0.19323 0.19824 0.20850 0.21291 0.21419 Alpha virt. eigenvalues -- 0.21981 0.22877 0.23375 0.23778 0.24207 Alpha virt. eigenvalues -- 0.24706 0.25035 0.25179 0.26370 0.26404 Alpha virt. eigenvalues -- 0.26769 0.27113 0.27706 0.27835 0.28904 Alpha virt. eigenvalues -- 0.29288 0.29498 0.29993 0.31391 0.31701 Alpha virt. eigenvalues -- 0.32066 0.32575 0.33005 0.33484 0.33840 Alpha virt. eigenvalues -- 0.34082 0.35080 0.35816 0.36047 0.36414 Alpha virt. eigenvalues -- 0.36700 0.37032 0.37376 0.38022 0.38117 Alpha virt. eigenvalues -- 0.38241 0.38894 0.39072 0.39833 0.40278 Alpha virt. eigenvalues -- 0.40961 0.41359 0.41652 0.42494 0.42515 Alpha virt. eigenvalues -- 0.43094 0.43459 0.44047 0.44437 0.44647 Alpha virt. eigenvalues -- 0.45135 0.45273 0.45986 0.46597 0.46797 Alpha virt. eigenvalues -- 0.47615 0.48051 0.48215 0.48300 0.48599 Alpha virt. eigenvalues -- 0.49691 0.50216 0.50473 0.51062 0.51423 Alpha virt. eigenvalues -- 0.51756 0.51890 0.52387 0.52817 0.53496 Alpha virt. eigenvalues -- 0.53956 0.54414 0.55596 0.55680 0.56254 Alpha virt. eigenvalues -- 0.56609 0.57500 0.57622 0.58594 0.58810 Alpha virt. eigenvalues -- 0.59543 0.60196 0.60573 0.61027 0.61873 Alpha virt. eigenvalues -- 0.62426 0.62781 0.63314 0.64014 0.64777 Alpha virt. eigenvalues -- 0.64921 0.65590 0.66556 0.67159 0.68131 Alpha virt. eigenvalues -- 0.68314 0.69652 0.70972 0.71274 0.71765 Alpha virt. eigenvalues -- 0.72367 0.73681 0.74148 0.75147 0.75337 Alpha virt. eigenvalues -- 0.75945 0.76258 0.76736 0.78004 0.78473 Alpha virt. eigenvalues -- 0.78758 0.79362 0.79741 0.80641 0.81311 Alpha virt. eigenvalues -- 0.81803 0.82858 0.83424 0.83656 0.84470 Alpha virt. eigenvalues -- 0.84845 0.85040 0.85780 0.86905 0.87143 Alpha virt. eigenvalues -- 0.87779 0.88424 0.88935 0.89452 0.89896 Alpha virt. eigenvalues -- 0.90565 0.91350 0.91809 0.91936 0.92446 Alpha virt. eigenvalues -- 0.92987 0.94620 0.94892 0.95127 0.96292 Alpha virt. eigenvalues -- 0.96519 0.97296 0.98003 0.98113 0.98991 Alpha virt. eigenvalues -- 0.99077 1.00408 1.00693 1.01264 1.02375 Alpha virt. eigenvalues -- 1.02584 1.02948 1.03839 1.03960 1.04286 Alpha virt. eigenvalues -- 1.05776 1.06396 1.06865 1.07689 1.07891 Alpha virt. eigenvalues -- 1.08452 1.09352 1.10036 1.10514 1.10789 Alpha virt. eigenvalues -- 1.12307 1.12765 1.12813 1.13759 1.14389 Alpha virt. eigenvalues -- 1.15566 1.15756 1.16283 1.17210 1.17851 Alpha virt. eigenvalues -- 1.18791 1.19302 1.19397 1.20097 1.20923 Alpha virt. eigenvalues -- 1.21738 1.22626 1.22707 1.24216 1.24277 Alpha virt. eigenvalues -- 1.24785 1.25295 1.26245 1.26716 1.27744 Alpha virt. eigenvalues -- 1.28697 1.29640 1.30288 1.30897 1.31634 Alpha virt. eigenvalues -- 1.32923 1.33402 1.34356 1.34734 1.35905 Alpha virt. eigenvalues -- 1.36845 1.37344 1.37611 1.38616 1.39876 Alpha virt. eigenvalues -- 1.40544 1.41504 1.42206 1.42656 1.43341 Alpha virt. eigenvalues -- 1.43952 1.44138 1.44787 1.45765 1.46907 Alpha virt. eigenvalues -- 1.47439 1.48316 1.48946 1.49455 1.50152 Alpha virt. eigenvalues -- 1.50594 1.51099 1.52608 1.53200 1.54062 Alpha virt. eigenvalues -- 1.54477 1.55171 1.55652 1.56635 1.57592 Alpha virt. eigenvalues -- 1.58548 1.58778 1.59143 1.59906 1.60525 Alpha virt. eigenvalues -- 1.61513 1.61961 1.62231 1.62755 1.63991 Alpha virt. eigenvalues -- 1.64488 1.64769 1.65648 1.65701 1.66614 Alpha virt. eigenvalues -- 1.67174 1.68130 1.68602 1.69020 1.69858 Alpha virt. eigenvalues -- 1.70147 1.70607 1.71419 1.72404 1.73449 Alpha virt. eigenvalues -- 1.74048 1.75337 1.76158 1.76730 1.77227 Alpha virt. eigenvalues -- 1.78346 1.78927 1.79297 1.80423 1.80851 Alpha virt. eigenvalues -- 1.81431 1.82332 1.83894 1.84176 1.84831 Alpha virt. eigenvalues -- 1.85852 1.86527 1.86738 1.88127 1.88435 Alpha virt. eigenvalues -- 1.89577 1.91132 1.91512 1.91986 1.92319 Alpha virt. eigenvalues -- 1.93570 1.95201 1.95979 1.97219 1.97885 Alpha virt. eigenvalues -- 1.99004 2.00064 2.00879 2.01661 2.03298 Alpha virt. eigenvalues -- 2.03588 2.04674 2.05275 2.06314 2.08311 Alpha virt. eigenvalues -- 2.08720 2.08742 2.09093 2.10956 2.11964 Alpha virt. eigenvalues -- 2.12518 2.13017 2.13964 2.14450 2.15509 Alpha virt. eigenvalues -- 2.16503 2.17600 2.18311 2.19053 2.19296 Alpha virt. eigenvalues -- 2.21189 2.22561 2.23121 2.23551 2.24884 Alpha virt. eigenvalues -- 2.25258 2.27561 2.28690 2.29518 2.30856 Alpha virt. eigenvalues -- 2.32549 2.34554 2.36163 2.37124 2.38382 Alpha virt. eigenvalues -- 2.39850 2.40503 2.42648 2.44201 2.44516 Alpha virt. eigenvalues -- 2.45558 2.46195 2.46785 2.48534 2.49688 Alpha virt. eigenvalues -- 2.50464 2.51752 2.54174 2.56700 2.58069 Alpha virt. eigenvalues -- 2.59616 2.60988 2.62782 2.65769 2.67134 Alpha virt. eigenvalues -- 2.68596 2.70402 2.71380 2.75683 2.76564 Alpha virt. eigenvalues -- 2.77206 2.79459 2.80467 2.82673 2.84417 Alpha virt. eigenvalues -- 2.85750 2.87428 2.90189 2.91499 2.93623 Alpha virt. eigenvalues -- 2.95888 2.98090 2.99001 3.01547 3.02790 Alpha virt. eigenvalues -- 3.05174 3.06020 3.09222 3.11004 3.11348 Alpha virt. eigenvalues -- 3.14233 3.15398 3.16858 3.20013 3.21330 Alpha virt. eigenvalues -- 3.23511 3.24318 3.24940 3.26710 3.27820 Alpha virt. eigenvalues -- 3.30994 3.31254 3.33747 3.34956 3.35782 Alpha virt. eigenvalues -- 3.36978 3.38614 3.40429 3.42210 3.42386 Alpha virt. eigenvalues -- 3.43818 3.44864 3.46224 3.47611 3.48538 Alpha virt. eigenvalues -- 3.49332 3.51105 3.52892 3.54105 3.55260 Alpha virt. eigenvalues -- 3.55357 3.56695 3.57612 3.58553 3.59974 Alpha virt. eigenvalues -- 3.60871 3.62419 3.63125 3.64046 3.65188 Alpha virt. eigenvalues -- 3.66012 3.67340 3.67667 3.68825 3.69538 Alpha virt. eigenvalues -- 3.71106 3.72514 3.73384 3.74058 3.75098 Alpha virt. eigenvalues -- 3.75705 3.76944 3.78261 3.79107 3.80345 Alpha virt. eigenvalues -- 3.81030 3.82189 3.83161 3.85132 3.86264 Alpha virt. eigenvalues -- 3.86850 3.88052 3.89269 3.90544 3.91789 Alpha virt. eigenvalues -- 3.93141 3.93977 3.94965 3.95360 3.96526 Alpha virt. eigenvalues -- 3.99038 3.99867 4.00229 4.02223 4.03755 Alpha virt. eigenvalues -- 4.04055 4.04684 4.05570 4.07337 4.07385 Alpha virt. eigenvalues -- 4.10061 4.11277 4.12906 4.14816 4.15799 Alpha virt. eigenvalues -- 4.16844 4.17577 4.18967 4.20087 4.21025 Alpha virt. eigenvalues -- 4.21871 4.22770 4.23161 4.24417 4.25361 Alpha virt. eigenvalues -- 4.26575 4.28213 4.30592 4.31300 4.32846 Alpha virt. eigenvalues -- 4.34002 4.35971 4.37456 4.37865 4.39380 Alpha virt. eigenvalues -- 4.40782 4.42017 4.44259 4.44802 4.46713 Alpha virt. eigenvalues -- 4.47597 4.49272 4.50259 4.50808 4.52884 Alpha virt. eigenvalues -- 4.54592 4.55410 4.57452 4.58449 4.59945 Alpha virt. eigenvalues -- 4.61640 4.62203 4.63276 4.64146 4.64567 Alpha virt. eigenvalues -- 4.66947 4.67784 4.68122 4.69994 4.70579 Alpha virt. eigenvalues -- 4.73494 4.74033 4.75630 4.76387 4.78618 Alpha virt. eigenvalues -- 4.80383 4.81604 4.82002 4.82533 4.83988 Alpha virt. eigenvalues -- 4.86371 4.87997 4.90991 4.91486 4.93990 Alpha virt. eigenvalues -- 4.95727 4.96176 4.97202 4.99685 5.00940 Alpha virt. eigenvalues -- 5.04098 5.05247 5.06154 5.07791 5.08578 Alpha virt. eigenvalues -- 5.11384 5.12052 5.13416 5.13590 5.14523 Alpha virt. eigenvalues -- 5.16846 5.17974 5.18739 5.19858 5.21944 Alpha virt. eigenvalues -- 5.23301 5.25381 5.26306 5.27425 5.27897 Alpha virt. eigenvalues -- 5.29039 5.29628 5.32973 5.33939 5.34147 Alpha virt. eigenvalues -- 5.35703 5.37713 5.38938 5.40927 5.42476 Alpha virt. eigenvalues -- 5.43938 5.44576 5.48930 5.49176 5.52159 Alpha virt. eigenvalues -- 5.53431 5.54936 5.57568 5.58838 5.62656 Alpha virt. eigenvalues -- 5.64255 5.68722 5.70334 5.71235 5.80599 Alpha virt. eigenvalues -- 5.81716 5.84866 5.85219 5.87112 5.91629 Alpha virt. eigenvalues -- 5.93496 5.94726 5.96217 5.98176 5.98523 Alpha virt. eigenvalues -- 6.00468 6.06322 6.06659 6.09400 6.10639 Alpha virt. eigenvalues -- 6.14886 6.24973 6.32149 6.39657 6.40192 Alpha virt. eigenvalues -- 6.46612 6.51137 6.53337 6.57587 6.60132 Alpha virt. eigenvalues -- 6.62083 6.63602 6.65500 6.69654 6.69865 Alpha virt. eigenvalues -- 6.72542 6.73223 6.77471 6.78333 6.82810 Alpha virt. eigenvalues -- 6.84225 6.89934 6.97020 6.99343 7.01216 Alpha virt. eigenvalues -- 7.04252 7.07191 7.08419 7.11085 7.11551 Alpha virt. eigenvalues -- 7.16113 7.20159 7.23773 7.27853 7.31122 Alpha virt. eigenvalues -- 7.34682 7.37677 7.51308 7.53452 7.62941 Alpha virt. eigenvalues -- 7.75260 7.79762 7.89189 7.92080 8.25918 Alpha virt. eigenvalues -- 8.33661 8.49051 15.54526 15.83159 15.91190 Alpha virt. eigenvalues -- 16.37396 17.55117 17.70681 18.13563 18.84403 Alpha virt. eigenvalues -- 20.17942 Beta occ. eigenvalues -- -19.29602 -19.29311 -19.28541 -10.34515 -10.33156 Beta occ. eigenvalues -- -10.29570 -10.28955 -10.27685 -10.26733 -1.21886 Beta occ. eigenvalues -- -1.16331 -1.00554 -0.89105 -0.85223 -0.80756 Beta occ. eigenvalues -- -0.78978 -0.69781 -0.66161 -0.59902 -0.59143 Beta occ. eigenvalues -- -0.56740 -0.55454 -0.54473 -0.51847 -0.50888 Beta occ. eigenvalues -- -0.48644 -0.47760 -0.46894 -0.46470 -0.45967 Beta occ. eigenvalues -- -0.44857 -0.43836 -0.42142 -0.41254 -0.36228 Beta occ. eigenvalues -- -0.34719 Beta virt. eigenvalues -- 0.02644 0.03532 0.03788 0.04028 0.04501 Beta virt. eigenvalues -- 0.05388 0.05691 0.06129 0.06202 0.06652 Beta virt. eigenvalues -- 0.07766 0.07987 0.08192 0.09098 0.09893 Beta virt. eigenvalues -- 0.10820 0.11019 0.11467 0.11968 0.12434 Beta virt. eigenvalues -- 0.12617 0.13393 0.13514 0.13634 0.14230 Beta virt. eigenvalues -- 0.14617 0.15089 0.15195 0.15846 0.16118 Beta virt. eigenvalues -- 0.16429 0.17261 0.17825 0.18404 0.18935 Beta virt. eigenvalues -- 0.19020 0.19504 0.20060 0.21063 0.21561 Beta virt. eigenvalues -- 0.21690 0.22417 0.23281 0.23649 0.23954 Beta virt. eigenvalues -- 0.24571 0.24861 0.25235 0.25499 0.26519 Beta virt. eigenvalues -- 0.26703 0.27002 0.27351 0.27991 0.28179 Beta virt. eigenvalues -- 0.29091 0.29543 0.29683 0.30117 0.31633 Beta virt. eigenvalues -- 0.31856 0.32265 0.32815 0.33328 0.33668 Beta virt. eigenvalues -- 0.34093 0.34411 0.35269 0.35910 0.36285 Beta virt. eigenvalues -- 0.36532 0.37048 0.37342 0.37704 0.38135 Beta virt. eigenvalues -- 0.38359 0.38441 0.39167 0.39370 0.40185 Beta virt. eigenvalues -- 0.40479 0.41067 0.41670 0.41728 0.42634 Beta virt. eigenvalues -- 0.42738 0.43256 0.43582 0.44290 0.44601 Beta virt. eigenvalues -- 0.45037 0.45269 0.45399 0.46147 0.46733 Beta virt. eigenvalues -- 0.46999 0.47795 0.48157 0.48395 0.48486 Beta virt. eigenvalues -- 0.48736 0.49810 0.50279 0.50767 0.51249 Beta virt. eigenvalues -- 0.51512 0.51837 0.52042 0.52579 0.53140 Beta virt. eigenvalues -- 0.53597 0.54066 0.54529 0.55663 0.56024 Beta virt. eigenvalues -- 0.56381 0.56813 0.57584 0.57744 0.58692 Beta virt. eigenvalues -- 0.58961 0.59616 0.60304 0.60690 0.61132 Beta virt. eigenvalues -- 0.61968 0.62524 0.62886 0.63398 0.64134 Beta virt. eigenvalues -- 0.64884 0.65043 0.65660 0.66651 0.67301 Beta virt. eigenvalues -- 0.68348 0.68429 0.69701 0.71044 0.71333 Beta virt. eigenvalues -- 0.71851 0.72439 0.73776 0.74259 0.75238 Beta virt. eigenvalues -- 0.75478 0.76028 0.76402 0.76785 0.78084 Beta virt. eigenvalues -- 0.78636 0.78805 0.79481 0.79897 0.80677 Beta virt. eigenvalues -- 0.81453 0.81886 0.83050 0.83468 0.83768 Beta virt. eigenvalues -- 0.84625 0.84951 0.85084 0.85994 0.86961 Beta virt. eigenvalues -- 0.87285 0.87821 0.88449 0.89010 0.89565 Beta virt. eigenvalues -- 0.89939 0.90614 0.91392 0.91931 0.92006 Beta virt. eigenvalues -- 0.92535 0.93108 0.94819 0.95083 0.95243 Beta virt. eigenvalues -- 0.96392 0.96550 0.97411 0.98057 0.98233 Beta virt. eigenvalues -- 0.99104 0.99205 1.00584 1.00811 1.01424 Beta virt. eigenvalues -- 1.02519 1.02668 1.02987 1.03909 1.04096 Beta virt. eigenvalues -- 1.04435 1.05782 1.06504 1.07006 1.07798 Beta virt. eigenvalues -- 1.08027 1.08503 1.09390 1.10275 1.10594 Beta virt. eigenvalues -- 1.10931 1.12433 1.12811 1.12858 1.13835 Beta virt. eigenvalues -- 1.14447 1.15681 1.15879 1.16406 1.17258 Beta virt. eigenvalues -- 1.17907 1.18885 1.19366 1.19563 1.20240 Beta virt. eigenvalues -- 1.20977 1.21829 1.22672 1.22899 1.24251 Beta virt. eigenvalues -- 1.24290 1.24897 1.25369 1.26348 1.26828 Beta virt. eigenvalues -- 1.27915 1.28803 1.29653 1.30332 1.30946 Beta virt. eigenvalues -- 1.31686 1.32956 1.33541 1.34393 1.34821 Beta virt. eigenvalues -- 1.35942 1.36933 1.37424 1.37665 1.38714 Beta virt. eigenvalues -- 1.40019 1.40583 1.41595 1.42243 1.42736 Beta virt. eigenvalues -- 1.43453 1.44000 1.44224 1.44814 1.45799 Beta virt. eigenvalues -- 1.47007 1.47567 1.48397 1.49023 1.49490 Beta virt. eigenvalues -- 1.50358 1.50898 1.51237 1.52821 1.53310 Beta virt. eigenvalues -- 1.54120 1.54616 1.55375 1.55775 1.56715 Beta virt. eigenvalues -- 1.57764 1.58670 1.58895 1.59226 1.60028 Beta virt. eigenvalues -- 1.60620 1.61769 1.62100 1.62390 1.62975 Beta virt. eigenvalues -- 1.64079 1.64564 1.64835 1.65764 1.65870 Beta virt. eigenvalues -- 1.66698 1.67399 1.68240 1.68751 1.69277 Beta virt. eigenvalues -- 1.70025 1.70308 1.70681 1.71547 1.72523 Beta virt. eigenvalues -- 1.73579 1.74302 1.75500 1.76268 1.76803 Beta virt. eigenvalues -- 1.77355 1.78752 1.79049 1.79379 1.80478 Beta virt. eigenvalues -- 1.80924 1.81490 1.82474 1.84085 1.84227 Beta virt. eigenvalues -- 1.85139 1.85922 1.86566 1.86917 1.88307 Beta virt. eigenvalues -- 1.88642 1.89757 1.91346 1.91679 1.92207 Beta virt. eigenvalues -- 1.92428 1.93691 1.95326 1.96160 1.97400 Beta virt. eigenvalues -- 1.98016 1.99185 2.00142 2.01051 2.01763 Beta virt. eigenvalues -- 2.03381 2.03832 2.04891 2.05335 2.06484 Beta virt. eigenvalues -- 2.08344 2.08880 2.08919 2.09209 2.11089 Beta virt. eigenvalues -- 2.12124 2.12590 2.13228 2.14179 2.14546 Beta virt. eigenvalues -- 2.15607 2.16545 2.17719 2.18492 2.19158 Beta virt. eigenvalues -- 2.19492 2.21286 2.22662 2.23212 2.23593 Beta virt. eigenvalues -- 2.25023 2.25409 2.27728 2.28845 2.29638 Beta virt. eigenvalues -- 2.31077 2.32687 2.34717 2.36386 2.37358 Beta virt. eigenvalues -- 2.38634 2.40241 2.40805 2.42766 2.44326 Beta virt. eigenvalues -- 2.44614 2.45757 2.46560 2.47167 2.48685 Beta virt. eigenvalues -- 2.49940 2.50610 2.51891 2.54437 2.57061 Beta virt. eigenvalues -- 2.58243 2.59815 2.61211 2.62995 2.65879 Beta virt. eigenvalues -- 2.67603 2.68735 2.70575 2.71620 2.75855 Beta virt. eigenvalues -- 2.76742 2.77503 2.79625 2.80752 2.82848 Beta virt. eigenvalues -- 2.84579 2.85991 2.87638 2.90464 2.91670 Beta virt. eigenvalues -- 2.93873 2.96133 2.98368 2.99649 3.01746 Beta virt. eigenvalues -- 3.03328 3.05342 3.06271 3.09363 3.11340 Beta virt. eigenvalues -- 3.11625 3.14638 3.15734 3.17399 3.20228 Beta virt. eigenvalues -- 3.21937 3.24104 3.24820 3.25499 3.27363 Beta virt. eigenvalues -- 3.28299 3.31218 3.31653 3.34134 3.35377 Beta virt. eigenvalues -- 3.36023 3.37141 3.38986 3.40822 3.42509 Beta virt. eigenvalues -- 3.42717 3.44173 3.45211 3.46516 3.47945 Beta virt. eigenvalues -- 3.48750 3.49556 3.51883 3.53324 3.54529 Beta virt. eigenvalues -- 3.55519 3.55919 3.57008 3.57984 3.58873 Beta virt. eigenvalues -- 3.60261 3.61073 3.62836 3.63543 3.64354 Beta virt. eigenvalues -- 3.65533 3.66702 3.67679 3.68173 3.69077 Beta virt. eigenvalues -- 3.69875 3.71634 3.73007 3.73694 3.74477 Beta virt. eigenvalues -- 3.75606 3.75912 3.77295 3.78494 3.79601 Beta virt. eigenvalues -- 3.80833 3.81237 3.82750 3.83338 3.85819 Beta virt. eigenvalues -- 3.86766 3.87864 3.88564 3.89617 3.90873 Beta virt. eigenvalues -- 3.92120 3.93625 3.94302 3.95179 3.95648 Beta virt. eigenvalues -- 3.97222 3.99766 4.00094 4.00628 4.02460 Beta virt. eigenvalues -- 4.04064 4.04152 4.05281 4.06282 4.07546 Beta virt. eigenvalues -- 4.07633 4.10191 4.11500 4.13098 4.15369 Beta virt. eigenvalues -- 4.16236 4.17421 4.17886 4.19356 4.20394 Beta virt. eigenvalues -- 4.21283 4.22504 4.23006 4.23727 4.24696 Beta virt. eigenvalues -- 4.25698 4.26789 4.28682 4.31292 4.31466 Beta virt. eigenvalues -- 4.33067 4.34215 4.36306 4.37723 4.38341 Beta virt. eigenvalues -- 4.39764 4.40881 4.42155 4.44646 4.44950 Beta virt. eigenvalues -- 4.47149 4.47739 4.49469 4.50492 4.51044 Beta virt. eigenvalues -- 4.53270 4.54916 4.55727 4.57760 4.58724 Beta virt. eigenvalues -- 4.60161 4.61812 4.62346 4.63476 4.64276 Beta virt. eigenvalues -- 4.65017 4.67281 4.67881 4.68358 4.70272 Beta virt. eigenvalues -- 4.70844 4.73729 4.74185 4.75878 4.76646 Beta virt. eigenvalues -- 4.78891 4.80538 4.81728 4.82217 4.82696 Beta virt. eigenvalues -- 4.84169 4.86521 4.88211 4.91187 4.91682 Beta virt. eigenvalues -- 4.94272 4.95953 4.96338 4.97393 4.99854 Beta virt. eigenvalues -- 5.01165 5.04308 5.05537 5.06265 5.07907 Beta virt. eigenvalues -- 5.08776 5.11532 5.12145 5.13588 5.13751 Beta virt. eigenvalues -- 5.14771 5.17087 5.18155 5.18904 5.20176 Beta virt. eigenvalues -- 5.22281 5.23617 5.25525 5.26524 5.27653 Beta virt. eigenvalues -- 5.28005 5.29148 5.29849 5.33193 5.34103 Beta virt. eigenvalues -- 5.34380 5.35857 5.37924 5.39107 5.41086 Beta virt. eigenvalues -- 5.42736 5.44083 5.44651 5.49122 5.49389 Beta virt. eigenvalues -- 5.52340 5.53613 5.55044 5.57763 5.59003 Beta virt. eigenvalues -- 5.62831 5.64386 5.68851 5.70523 5.71318 Beta virt. eigenvalues -- 5.80933 5.82005 5.85013 5.85260 5.87192 Beta virt. eigenvalues -- 5.91708 5.93639 5.94901 5.96411 5.98360 Beta virt. eigenvalues -- 5.98700 6.00665 6.06559 6.06727 6.09549 Beta virt. eigenvalues -- 6.10806 6.14934 6.25029 6.32355 6.40006 Beta virt. eigenvalues -- 6.40300 6.46668 6.51275 6.53378 6.57630 Beta virt. eigenvalues -- 6.60268 6.62164 6.63855 6.65764 6.69777 Beta virt. eigenvalues -- 6.70348 6.72724 6.73539 6.77573 6.78417 Beta virt. eigenvalues -- 6.82872 6.84331 6.90030 6.97580 6.99743 Beta virt. eigenvalues -- 7.01266 7.04339 7.07337 7.08445 7.11251 Beta virt. eigenvalues -- 7.11887 7.16529 7.20301 7.24423 7.28104 Beta virt. eigenvalues -- 7.31726 7.35302 7.37728 7.51326 7.53472 Beta virt. eigenvalues -- 7.63215 7.75266 7.79768 7.89229 7.92349 Beta virt. eigenvalues -- 8.26179 8.33691 8.49056 15.55334 15.83167 Beta virt. eigenvalues -- 15.91344 16.38670 17.55100 17.70887 18.13583 Beta virt. eigenvalues -- 18.84463 20.18204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.546816 0.331896 -0.064968 -0.035875 -0.142355 -0.069757 2 C 0.331896 6.849454 0.409106 0.524176 -0.786237 -0.094798 3 H -0.064968 0.409106 0.405787 -0.002885 -0.008020 0.009688 4 H -0.035875 0.524176 -0.002885 0.492833 -0.155605 0.015881 5 C -0.142355 -0.786237 -0.008020 -0.155605 6.710666 -0.237155 6 C -0.069757 -0.094798 0.009688 0.015881 -0.237155 6.486193 7 H -0.006692 0.016587 0.005765 0.000460 -0.010195 0.541946 8 H -0.011060 0.036094 -0.003976 0.009896 -0.130963 0.475579 9 C 0.026883 -0.055014 -0.024666 0.009993 0.034025 -0.963080 10 C 0.006540 -0.003351 0.001919 0.001887 -0.031966 0.041922 11 H -0.004727 -0.013020 -0.003731 0.000294 -0.006557 -0.049058 12 H 0.003941 0.003871 -0.000236 -0.000095 -0.002728 0.020076 13 H -0.012392 0.000576 0.003768 0.001480 0.003042 0.002450 14 C 0.035289 -0.004087 -0.015108 -0.042238 -0.698362 0.031721 15 H 0.002933 -0.014893 -0.005533 -0.001059 0.018039 -0.036552 16 H 0.003897 0.016287 0.001265 -0.004413 -0.087337 -0.049657 17 H 0.003001 -0.008740 -0.000285 -0.017321 -0.041320 0.009517 18 O 0.027675 0.083156 -0.007230 0.029363 -0.532700 0.103062 19 O -0.000523 0.009686 0.001191 -0.005739 -0.091193 -0.090032 20 H 0.001365 0.007977 -0.000259 0.000031 -0.003326 0.023447 21 O -0.003925 -0.003308 0.000739 0.000183 0.036714 -0.062689 22 H -0.003312 -0.006737 0.000081 -0.000064 -0.003929 0.026992 7 8 9 10 11 12 1 H -0.006692 -0.011060 0.026883 0.006540 -0.004727 0.003941 2 C 0.016587 0.036094 -0.055014 -0.003351 -0.013020 0.003871 3 H 0.005765 -0.003976 -0.024666 0.001919 -0.003731 -0.000236 4 H 0.000460 0.009896 0.009993 0.001887 0.000294 -0.000095 5 C -0.010195 -0.130963 0.034025 -0.031966 -0.006557 -0.002728 6 C 0.541946 0.475579 -0.963080 0.041922 -0.049058 0.020076 7 H 0.540172 -0.034416 -0.242149 0.028054 -0.000690 0.002381 8 H -0.034416 0.599230 -0.243862 -0.009347 -0.003384 0.001984 9 C -0.242149 -0.243862 8.033297 -0.401598 0.054963 -0.184975 10 C 0.028054 -0.009347 -0.401598 6.085102 0.306908 0.516351 11 H -0.000690 -0.003384 0.054963 0.306908 0.430858 -0.035544 12 H 0.002381 0.001984 -0.184975 0.516351 -0.035544 0.462418 13 H 0.003469 -0.008505 0.035282 0.367158 0.005179 -0.021096 14 C -0.062659 -0.036879 0.060500 -0.013825 0.002024 -0.000584 15 H -0.006133 -0.017934 0.023320 -0.001708 0.000074 0.000022 16 H -0.017530 -0.011830 0.008487 -0.001495 0.000032 -0.000113 17 H 0.001351 0.002084 -0.008167 0.000146 0.000058 0.000023 18 O 0.016343 0.012087 0.021215 0.030158 0.013186 0.000075 19 O 0.013502 0.004997 0.023346 -0.002717 -0.000669 0.000307 20 H -0.003582 0.010767 -0.008077 -0.001570 -0.000496 0.000132 21 O -0.011549 -0.003641 -0.185025 -0.009768 -0.011758 0.005934 22 H -0.000638 0.007003 -0.010980 -0.010871 0.021198 -0.019856 13 14 15 16 17 18 1 H -0.012392 0.035289 0.002933 0.003897 0.003001 0.027675 2 C 0.000576 -0.004087 -0.014893 0.016287 -0.008740 0.083156 3 H 0.003768 -0.015108 -0.005533 0.001265 -0.000285 -0.007230 4 H 0.001480 -0.042238 -0.001059 -0.004413 -0.017321 0.029363 5 C 0.003042 -0.698362 0.018039 -0.087337 -0.041320 -0.532700 6 C 0.002450 0.031721 -0.036552 -0.049657 0.009517 0.103062 7 H 0.003469 -0.062659 -0.006133 -0.017530 0.001351 0.016343 8 H -0.008505 -0.036879 -0.017934 -0.011830 0.002084 0.012087 9 C 0.035282 0.060500 0.023320 0.008487 -0.008167 0.021215 10 C 0.367158 -0.013825 -0.001708 -0.001495 0.000146 0.030158 11 H 0.005179 0.002024 0.000074 0.000032 0.000058 0.013186 12 H -0.021096 -0.000584 0.000022 -0.000113 0.000023 0.000075 13 H 0.365195 -0.001714 -0.000298 -0.000235 -0.000083 0.002196 14 C -0.001714 6.909805 0.398055 0.463297 0.449360 0.002148 15 H -0.000298 0.398055 0.390997 0.006735 -0.011246 -0.010254 16 H -0.000235 0.463297 0.006735 0.377250 -0.003199 0.006836 17 H -0.000083 0.449360 -0.011246 -0.003199 0.389090 -0.004245 18 O 0.002196 0.002148 -0.010254 0.006836 -0.004245 9.031902 19 O -0.000787 0.034362 0.002133 -0.008230 0.006423 -0.215741 20 H -0.000605 -0.002759 -0.002457 -0.002582 0.001580 0.018138 21 O 0.000138 0.013092 0.000767 -0.000703 0.000392 -0.012819 22 H 0.000480 -0.002319 -0.000148 0.000384 -0.000224 0.003674 19 20 21 22 1 H -0.000523 0.001365 -0.003925 -0.003312 2 C 0.009686 0.007977 -0.003308 -0.006737 3 H 0.001191 -0.000259 0.000739 0.000081 4 H -0.005739 0.000031 0.000183 -0.000064 5 C -0.091193 -0.003326 0.036714 -0.003929 6 C -0.090032 0.023447 -0.062689 0.026992 7 H 0.013502 -0.003582 -0.011549 -0.000638 8 H 0.004997 0.010767 -0.003641 0.007003 9 C 0.023346 -0.008077 -0.185025 -0.010980 10 C -0.002717 -0.001570 -0.009768 -0.010871 11 H -0.000669 -0.000496 -0.011758 0.021198 12 H 0.000307 0.000132 0.005934 -0.019856 13 H -0.000787 -0.000605 0.000138 0.000480 14 C 0.034362 -0.002759 0.013092 -0.002319 15 H 0.002133 -0.002457 0.000767 -0.000148 16 H -0.008230 -0.002582 -0.000703 0.000384 17 H 0.006423 0.001580 0.000392 -0.000224 18 O -0.215741 0.018138 -0.012819 0.003674 19 O 8.678430 0.160281 -0.025969 -0.001044 20 H 0.160281 0.535358 0.012835 -0.009036 21 O -0.025969 0.012835 8.699180 0.109164 22 H -0.001044 -0.009036 0.109164 0.838833 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.005155 -0.005968 0.006009 -0.005524 0.005831 0.008334 2 C -0.005968 0.000549 0.003033 -0.003346 0.001636 0.019650 3 H 0.006009 0.003033 -0.002157 -0.000584 -0.001701 0.003719 4 H -0.005524 -0.003346 -0.000584 0.004394 -0.001029 -0.002477 5 C 0.005831 0.001636 -0.001701 -0.001029 0.087829 0.032208 6 C 0.008334 0.019650 0.003719 -0.002477 0.032208 0.110317 7 H 0.001004 0.002560 0.001024 -0.000787 0.010909 0.039026 8 H -0.000471 0.000524 -0.001696 0.000731 0.006230 0.022662 9 C -0.004683 -0.017723 -0.005752 0.003540 -0.063329 -0.459018 10 C 0.002502 0.004827 0.001623 -0.001125 -0.006821 0.120362 11 H -0.004047 -0.003701 -0.001135 0.001064 0.003080 -0.021700 12 H 0.000849 0.001017 0.000266 -0.000199 -0.000669 0.015324 13 H 0.000510 0.001560 0.000259 -0.000042 -0.002839 0.013396 14 C -0.001647 -0.003432 -0.003709 0.005896 -0.033627 -0.013633 15 H -0.000035 0.000225 0.000304 -0.000218 -0.007434 -0.002893 16 H -0.000104 -0.000076 -0.000086 0.000116 -0.004390 -0.002051 17 H 0.000082 0.000514 -0.000018 -0.000018 0.009387 0.002791 18 O 0.001483 0.001750 0.000409 -0.000671 -0.008578 0.002866 19 O -0.000300 -0.000381 0.000200 -0.000255 -0.001455 -0.000215 20 H -0.000086 0.000144 -0.000131 0.000236 -0.000384 -0.005835 21 O -0.000351 0.000433 -0.000033 0.000365 0.005501 0.038783 22 H -0.000005 0.000265 -0.000061 0.000072 -0.001779 0.004693 7 8 9 10 11 12 1 H 0.001004 -0.000471 -0.004683 0.002502 -0.004047 0.000849 2 C 0.002560 0.000524 -0.017723 0.004827 -0.003701 0.001017 3 H 0.001024 -0.001696 -0.005752 0.001623 -0.001135 0.000266 4 H -0.000787 0.000731 0.003540 -0.001125 0.001064 -0.000199 5 C 0.010909 0.006230 -0.063329 -0.006821 0.003080 -0.000669 6 C 0.039026 0.022662 -0.459018 0.120362 -0.021700 0.015324 7 H 0.020818 0.002369 -0.078319 0.011945 -0.002039 0.001328 8 H 0.002369 0.020283 -0.056802 0.006657 0.000933 -0.000530 9 C -0.078319 -0.056802 2.176422 -0.292823 0.052122 -0.056159 10 C 0.011945 0.006657 -0.292823 0.012692 -0.020290 0.030730 11 H -0.002039 0.000933 0.052122 -0.020290 0.059342 -0.014806 12 H 0.001328 -0.000530 -0.056159 0.030730 -0.014806 0.031225 13 H 0.001096 -0.000638 -0.037467 0.013774 -0.004265 0.004971 14 C -0.007345 0.000008 0.030898 -0.005211 0.001741 -0.000676 15 H -0.000639 -0.000995 0.004295 -0.000542 0.000089 -0.000041 16 H -0.000311 -0.000536 0.003959 -0.000483 0.000145 -0.000088 17 H 0.000621 0.000497 -0.002192 0.000236 -0.000065 0.000026 18 O -0.000226 -0.001725 -0.001058 0.001834 -0.001120 0.000249 19 O -0.000461 0.000607 0.001115 0.000320 -0.000126 0.000100 20 H -0.001887 -0.000188 0.011133 -0.001599 0.000496 -0.000273 21 O 0.005723 0.002083 -0.202941 0.029384 -0.002405 0.006279 22 H 0.000291 0.000617 -0.022966 0.007947 0.000347 0.000178 13 14 15 16 17 18 1 H 0.000510 -0.001647 -0.000035 -0.000104 0.000082 0.001483 2 C 0.001560 -0.003432 0.000225 -0.000076 0.000514 0.001750 3 H 0.000259 -0.003709 0.000304 -0.000086 -0.000018 0.000409 4 H -0.000042 0.005896 -0.000218 0.000116 -0.000018 -0.000671 5 C -0.002839 -0.033627 -0.007434 -0.004390 0.009387 -0.008578 6 C 0.013396 -0.013633 -0.002893 -0.002051 0.002791 0.002866 7 H 0.001096 -0.007345 -0.000639 -0.000311 0.000621 -0.000226 8 H -0.000638 0.000008 -0.000995 -0.000536 0.000497 -0.001725 9 C -0.037467 0.030898 0.004295 0.003959 -0.002192 -0.001058 10 C 0.013774 -0.005211 -0.000542 -0.000483 0.000236 0.001834 11 H -0.004265 0.001741 0.000089 0.000145 -0.000065 -0.001120 12 H 0.004971 -0.000676 -0.000041 -0.000088 0.000026 0.000249 13 H 0.005554 0.000108 0.000029 0.000040 -0.000036 0.000236 14 C 0.000108 0.040259 0.004335 0.002028 -0.009724 0.006298 15 H 0.000029 0.004335 0.000757 0.000015 0.000734 0.000708 16 H 0.000040 0.002028 0.000015 0.000179 -0.000711 0.001342 17 H -0.000036 -0.009724 0.000734 -0.000711 -0.001662 -0.001133 18 O 0.000236 0.006298 0.000708 0.001342 -0.001133 -0.002769 19 O 0.000018 -0.001079 -0.000105 -0.000117 -0.000070 0.000710 20 H -0.000079 0.001112 0.000160 0.000275 -0.000177 -0.000292 21 O 0.002055 -0.000810 -0.000093 0.000036 -0.000214 -0.001516 22 H 0.000035 0.000513 0.000051 -0.000010 0.000000 -0.000679 19 20 21 22 1 H -0.000300 -0.000086 -0.000351 -0.000005 2 C -0.000381 0.000144 0.000433 0.000265 3 H 0.000200 -0.000131 -0.000033 -0.000061 4 H -0.000255 0.000236 0.000365 0.000072 5 C -0.001455 -0.000384 0.005501 -0.001779 6 C -0.000215 -0.005835 0.038783 0.004693 7 H -0.000461 -0.001887 0.005723 0.000291 8 H 0.000607 -0.000188 0.002083 0.000617 9 C 0.001115 0.011133 -0.202941 -0.022966 10 C 0.000320 -0.001599 0.029384 0.007947 11 H -0.000126 0.000496 -0.002405 0.000347 12 H 0.000100 -0.000273 0.006279 0.000178 13 H 0.000018 -0.000079 0.002055 0.000035 14 C -0.001079 0.001112 -0.000810 0.000513 15 H -0.000105 0.000160 -0.000093 0.000051 16 H -0.000117 0.000275 0.000036 -0.000010 17 H -0.000070 -0.000177 -0.000214 0.000000 18 O 0.000710 -0.000292 -0.001516 -0.000679 19 O 0.002645 0.000996 -0.000637 0.000260 20 H 0.000996 -0.001673 -0.000920 0.000091 21 O -0.000637 -0.000920 0.182005 0.013547 22 H 0.000260 0.000091 0.013547 -0.013382 Mulliken charges and spin densities: 1 2 1 H 0.365351 -0.001773 2 C -1.298681 0.004061 3 H 0.297589 -0.000216 4 H 0.178818 0.000140 5 C 2.167461 0.028575 6 C -0.135695 -0.073691 7 H 0.226204 0.006697 8 H 0.356077 0.000619 9 C -0.003716 0.982254 10 C -0.897928 -0.084064 11 H 0.294860 0.043657 12 H 0.247712 0.019101 13 H 0.255304 -0.001725 14 C -1.519119 0.012304 15 H 0.265139 -0.001292 16 H 0.302859 -0.000828 17 H 0.231804 -0.001131 18 O -0.618226 -0.001879 19 O -0.492015 0.001770 20 H 0.262837 0.001123 21 O -0.547983 0.076274 22 H 0.061348 -0.009976 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.456924 0.002211 5 C 2.167461 0.028575 6 C 0.446585 -0.066375 9 C -0.003716 0.982254 10 C -0.100051 -0.023031 14 C -0.719317 0.009052 18 O -0.618226 -0.001879 19 O -0.229178 0.002894 21 O -0.486634 0.066298 Electronic spatial extent (au): = 1272.1326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5347 Y= -2.0789 Z= 0.6579 Tot= 3.3436 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7605 YY= -56.6082 ZZ= -58.3260 XY= -4.3989 XZ= 4.3194 YZ= 0.3125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4711 YY= -1.3767 ZZ= -3.0944 XY= -4.3989 XZ= 4.3194 YZ= 0.3125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6053 YYY= 11.4939 ZZZ= -3.6564 XYY= -9.1372 XXY= 7.1941 XXZ= -9.2299 XZZ= -0.1970 YZZ= 2.5086 YYZ= 0.4510 XYZ= 5.9365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -841.4916 YYYY= -493.6275 ZZZZ= -251.7366 XXXY= -30.8147 XXXZ= 7.5098 YYYX= -18.0664 YYYZ= -9.2522 ZZZX= 1.0222 ZZZY= -1.9727 XXYY= -232.8733 XXZZ= -199.0777 YYZZ= -124.0155 XXYZ= -6.7576 YYXZ= 8.0542 ZZXY= -4.6114 N-N= 5.175571121336D+02 E-N=-2.115752948986D+03 KE= 4.593127082835D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00004 0.15935 0.05686 0.05315 2 C(13) -0.00193 -2.16419 -0.77224 -0.72190 3 H(1) 0.00010 0.43235 0.15427 0.14422 4 H(1) 0.00023 1.03175 0.36815 0.34415 5 C(13) 0.05120 57.56368 20.54015 19.20118 6 C(13) -0.02020 -22.70998 -8.10348 -7.57523 7 H(1) 0.00579 25.87879 9.23420 8.63224 8 H(1) 0.00560 25.02091 8.92808 8.34608 9 C(13) 0.08569 96.32792 34.37219 32.13153 10 C(13) -0.01801 -20.24523 -7.22400 -6.75308 11 H(1) 0.02334 104.30532 37.21873 34.79251 12 H(1) 0.01305 58.31456 20.80809 19.45164 13 H(1) 0.00097 4.35717 1.55475 1.45339 14 C(13) 0.00101 1.13207 0.40395 0.37762 15 H(1) -0.00007 -0.30847 -0.11007 -0.10289 16 H(1) -0.00002 -0.07803 -0.02784 -0.02603 17 H(1) 0.00067 2.98447 1.06493 0.99551 18 O(17) 0.00148 -0.90002 -0.32115 -0.30022 19 O(17) 0.00162 -0.98251 -0.35059 -0.32773 20 H(1) 0.00006 0.27466 0.09800 0.09162 21 O(17) 0.01892 -11.46735 -4.09183 -3.82510 22 H(1) -0.00183 -8.16472 -2.91338 -2.72346 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000282 0.000179 0.000103 2 Atom 0.002926 -0.000909 -0.002017 3 Atom 0.000931 0.001895 -0.002826 4 Atom 0.001241 -0.000804 -0.000437 5 Atom 0.048204 -0.046174 -0.002030 6 Atom 0.019312 -0.009019 -0.010293 7 Atom 0.009438 -0.008101 -0.001337 8 Atom 0.005086 -0.002864 -0.002221 9 Atom -0.124829 -0.554925 0.679754 10 Atom -0.002443 0.002568 -0.000125 11 Atom -0.005415 -0.000763 0.006178 12 Atom 0.010066 -0.004263 -0.005803 13 Atom -0.007564 0.014223 -0.006658 14 Atom 0.009330 -0.006243 -0.003087 15 Atom 0.003062 -0.002017 -0.001046 16 Atom 0.003386 -0.001608 -0.001779 17 Atom 0.003360 -0.002183 -0.001177 18 Atom 0.010205 -0.003550 -0.006656 19 Atom 0.002981 -0.001633 -0.001347 20 Atom 0.003439 0.002914 -0.006353 21 Atom -0.065550 -0.331209 0.396759 22 Atom 0.011942 -0.014101 0.002159 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004391 -0.003919 0.005564 2 Atom -0.004114 -0.002671 0.002426 3 Atom -0.003678 -0.000838 0.001052 4 Atom -0.001807 -0.001956 0.001605 5 Atom -0.003564 -0.064152 0.002305 6 Atom -0.002958 0.006951 -0.001219 7 Atom 0.006318 0.011897 0.002832 8 Atom -0.011324 0.009542 -0.006358 9 Atom 0.002360 -0.718023 0.002612 10 Atom 0.009846 0.009148 0.015598 11 Atom 0.004496 0.005514 0.007977 12 Atom 0.010424 0.008266 0.003367 13 Atom 0.006962 0.000377 0.006662 14 Atom 0.000447 0.006520 0.000472 15 Atom -0.001299 0.001831 -0.000894 16 Atom 0.001617 0.001426 0.001002 17 Atom -0.000161 -0.000357 0.000165 18 Atom 0.005960 -0.006760 -0.001077 19 Atom 0.007777 0.004119 0.002694 20 Atom 0.007871 -0.002828 -0.003339 21 Atom 0.009389 -0.388976 -0.015354 22 Atom -0.012433 0.018185 -0.011427 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -2.919 -1.041 -0.974 0.1475 0.7499 -0.6449 1 H(1) Bbb -0.0038 -2.048 -0.731 -0.683 0.8396 0.2496 0.4824 Bcc 0.0093 4.967 1.772 1.657 -0.5227 0.6126 0.5928 Baa -0.0041 -0.544 -0.194 -0.181 0.2004 0.7496 -0.6308 2 C(13) Bbb -0.0029 -0.391 -0.139 -0.130 0.6033 0.4129 0.6823 Bcc 0.0070 0.934 0.333 0.312 0.7719 -0.5173 -0.3695 Baa -0.0031 -1.628 -0.581 -0.543 0.0441 -0.1763 0.9834 3 H(1) Bbb -0.0023 -1.223 -0.436 -0.408 0.7588 0.6462 0.0818 Bcc 0.0053 2.851 1.017 0.951 -0.6498 0.7426 0.1623 Baa -0.0022 -1.194 -0.426 -0.398 0.0361 0.7651 -0.6429 4 H(1) Bbb -0.0015 -0.825 -0.294 -0.275 0.6897 0.4465 0.5701 Bcc 0.0038 2.019 0.720 0.673 0.7232 -0.4640 -0.5116 Baa -0.0463 -6.216 -2.218 -2.074 0.1367 0.9796 0.1471 5 C(13) Bbb -0.0458 -6.144 -2.192 -2.049 0.5474 -0.1985 0.8130 Bcc 0.0921 12.360 4.411 4.123 0.8256 -0.0307 -0.5634 Baa -0.0120 -1.604 -0.573 -0.535 -0.1942 0.2028 0.9598 6 C(13) Bbb -0.0092 -1.239 -0.442 -0.413 0.1439 0.9737 -0.1766 Bcc 0.0212 2.844 1.015 0.949 0.9704 -0.1038 0.2182 Baa -0.0105 -5.612 -2.003 -1.872 -0.4699 0.8059 0.3602 7 H(1) Bbb -0.0083 -4.446 -1.586 -1.483 -0.3283 -0.5383 0.7762 Bcc 0.0189 10.058 3.589 3.355 0.8194 0.2465 0.5175 Baa -0.0109 -5.829 -2.080 -1.944 0.6141 0.7827 -0.1015 8 H(1) Bbb -0.0083 -4.434 -1.582 -1.479 -0.3175 0.3627 0.8762 Bcc 0.0192 10.263 3.662 3.423 0.7226 -0.5058 0.4712 Baa -0.5560 -74.611 -26.623 -24.887 -0.2640 0.9519 -0.1554 9 C(13) Bbb -0.5445 -73.066 -26.072 -24.372 0.8214 0.3064 0.4811 Bcc 1.1005 147.677 52.695 49.260 -0.5056 0.0006 0.8628 Baa -0.0144 -1.937 -0.691 -0.646 -0.0137 -0.6716 0.7408 10 C(13) Bbb -0.0093 -1.252 -0.447 -0.418 0.8897 -0.3462 -0.2975 Bcc 0.0238 3.190 1.138 1.064 0.4563 0.6550 0.6023 Baa -0.0082 -4.382 -1.564 -1.462 0.8978 -0.4270 -0.1073 11 H(1) Bbb -0.0058 -3.083 -1.100 -1.028 0.2761 0.7359 -0.6183 Bcc 0.0140 7.465 2.664 2.490 0.3430 0.5255 0.7786 Baa -0.0103 -5.484 -1.957 -1.829 -0.5473 0.6609 0.5136 12 H(1) Bbb -0.0085 -4.528 -1.616 -1.510 -0.0048 -0.6161 0.7877 Bcc 0.0188 10.012 3.573 3.340 0.8369 0.4286 0.3403 Baa -0.0106 -5.640 -2.012 -1.881 0.7633 -0.3587 0.5373 13 H(1) Bbb -0.0074 -3.952 -1.410 -1.318 -0.5924 -0.0569 0.8037 Bcc 0.0180 9.592 3.423 3.200 0.2577 0.9317 0.2559 Baa -0.0064 -0.858 -0.306 -0.286 0.1511 0.8923 -0.4254 14 C(13) Bbb -0.0058 -0.772 -0.275 -0.257 -0.3656 0.4503 0.8146 Bcc 0.0121 1.630 0.581 0.544 0.9185 0.0325 0.3942 Baa -0.0026 -1.365 -0.487 -0.455 0.0567 0.8882 0.4560 15 H(1) Bbb -0.0016 -0.845 -0.302 -0.282 -0.4300 -0.3905 0.8140 Bcc 0.0041 2.210 0.789 0.737 0.9011 -0.2423 0.3597 Baa -0.0027 -1.440 -0.514 -0.480 0.0115 -0.6854 0.7281 16 H(1) Bbb -0.0016 -0.862 -0.308 -0.288 -0.3956 0.6656 0.6328 Bcc 0.0043 2.303 0.822 0.768 0.9183 0.2953 0.2635 Baa -0.0022 -1.180 -0.421 -0.394 0.0189 0.9883 -0.1513 17 H(1) Bbb -0.0012 -0.631 -0.225 -0.210 0.0828 0.1492 0.9853 Bcc 0.0034 1.810 0.646 0.604 0.9964 -0.0312 -0.0790 Baa -0.0093 0.670 0.239 0.223 0.3812 -0.2290 0.8957 18 O(17) Bbb -0.0053 0.384 0.137 0.128 -0.2121 0.9213 0.3258 Bcc 0.0146 -1.054 -0.376 -0.351 0.8998 0.3142 -0.3027 Baa -0.0075 0.540 0.193 0.180 -0.6127 0.7876 0.0658 19 O(17) Bbb -0.0033 0.240 0.086 0.080 -0.2597 -0.2792 0.9244 Bcc 0.0108 -0.780 -0.278 -0.260 0.7464 0.5493 0.3756 Baa -0.0074 -3.973 -1.418 -1.325 0.0571 0.2667 0.9621 20 H(1) Bbb -0.0046 -2.473 -0.882 -0.825 0.7164 -0.6821 0.1466 Bcc 0.0121 6.446 2.300 2.150 0.6954 0.6809 -0.2300 Baa -0.3316 23.991 8.561 8.003 -0.0204 0.9997 0.0102 21 O(17) Bbb -0.2869 20.757 7.407 6.924 0.8690 0.0127 0.4947 Bcc 0.6184 -44.749 -15.967 -14.927 -0.4945 -0.0189 0.8690 Baa -0.0205 -10.920 -3.896 -3.642 0.1694 0.9278 0.3324 22 H(1) Bbb -0.0116 -6.166 -2.200 -2.057 -0.6529 -0.1471 0.7431 Bcc 0.0320 17.086 6.097 5.699 0.7383 -0.3429 0.5808 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.0112492 462,-1.7799548043,-1.3183092108\C,0.934719939,-1.6855468789,-0.7508029 194\H,1.0166208195,-2.5346655359,-0.072549048\H,1.7695317788,-1.720317 8213,-1.4496559046\C,0.9715145745,-0.385905445,0.0418479367\C,-0.20922 83751,-0.2887415793,1.0506498856\H,0.0077577489,0.5240504548,1.7466708 385\H,-0.2139950976,-1.2117541901,1.6341665021\C,-1.5595336482,-0.0618 86638,0.4799881549\C,-2.3747037245,-1.0734739309,-0.2359091816\H,-2.20 25660942,-1.055666832,-1.3214749157\H,-3.4454951898,-0.9096206387,-0.0 751315537\H,-2.13758091,-2.0749678617,0.1186161644\C,2.2944493164,-0.2 423631551,0.7823633481\H,2.3810814232,-1.010129636,1.552471335\H,2.361 0914867,0.7345722041,1.2566897257\H,3.127875034,-0.3500166119,0.088690 4413\O,0.8530422286,0.6067579715,-0.9812887859\O,0.8669148614,1.907226 5732,-0.4059139274\H,-0.0812103683,2.0548738079,-0.2692449756\O,-1.812 4478677,1.2634662026,0.1863165063\H,-2.6296771819,1.3407983448,-0.3070 954161\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0367162\S2=0.754531 \S2-1=0.\S2A=0.750016\RMSD=5.827e-09\RMSF=4.991e-06\Dipole=-1.0037023, -0.8111005,0.2552059\Quadrupole=3.2765595,-0.9713594,-2.3052001,-3.324 5833,3.1877534,0.2170816\PG=C01 [X(C6H13O3)]\\@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 7 days 3 hours 35 minutes 47.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 06:31:08 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-15-p092.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.0112492462,-1.7799548043,-1.3183092108 C,0,0.934719939,-1.6855468789,-0.7508029194 H,0,1.0166208195,-2.5346655359,-0.072549048 H,0,1.7695317788,-1.7203178213,-1.4496559046 C,0,0.9715145745,-0.385905445,0.0418479367 C,0,-0.2092283751,-0.2887415793,1.0506498856 H,0,0.0077577489,0.5240504548,1.7466708385 H,0,-0.2139950976,-1.2117541901,1.6341665021 C,0,-1.5595336482,-0.061886638,0.4799881549 C,0,-2.3747037245,-1.0734739309,-0.2359091816 H,0,-2.2025660942,-1.055666832,-1.3214749157 H,0,-3.4454951898,-0.9096206387,-0.0751315537 H,0,-2.13758091,-2.0749678617,0.1186161644 C,0,2.2944493164,-0.2423631551,0.7823633481 H,0,2.3810814232,-1.010129636,1.552471335 H,0,2.3610914867,0.7345722041,1.2566897257 H,0,3.127875034,-0.3500166119,0.0886904413 O,0,0.8530422286,0.6067579715,-0.9812887859 O,0,0.8669148614,1.9072265732,-0.4059139274 H,0,-0.0812103683,2.0548738079,-0.2692449756 O,0,-1.8124478677,1.2634662026,0.1863165063 H,0,-2.6296771819,1.3407983448,-0.3070954161 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5227 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.556 calculate D2E/DX2 analytically ! ! R6 R(5,14) 1.5229 calculate D2E/DX2 analytically ! ! R7 R(5,18) 1.4305 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0919 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.092 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4834 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4833 calculate D2E/DX2 analytically ! ! R12 R(9,21) 1.3809 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0993 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0951 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0909 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.088 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4221 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9692 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9578 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7109 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2446 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.4742 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4706 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.8284 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0412 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.8658 calculate D2E/DX2 analytically ! ! A8 A(2,5,14) 110.7666 calculate D2E/DX2 analytically ! ! A9 A(2,5,18) 102.5891 calculate D2E/DX2 analytically ! ! A10 A(6,5,14) 109.7583 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 110.9484 calculate D2E/DX2 analytically ! ! A12 A(14,5,18) 110.7528 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.9965 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.2752 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.7999 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8249 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.1974 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.3208 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 125.5644 calculate D2E/DX2 analytically ! ! A20 A(6,9,21) 113.2862 calculate D2E/DX2 analytically ! ! A21 A(10,9,21) 116.8243 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 112.3029 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 111.3736 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 110.52 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 107.1978 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 107.6031 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 107.6282 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 110.2383 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 110.4767 calculate D2E/DX2 analytically ! ! A30 A(5,14,17) 110.2164 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 108.6214 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 108.6102 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 108.6254 calculate D2E/DX2 analytically ! ! A34 A(5,18,19) 110.1446 calculate D2E/DX2 analytically ! ! A35 A(18,19,20) 100.7666 calculate D2E/DX2 analytically ! ! A36 A(9,21,22) 110.0808 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 59.6161 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,14) -177.5817 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,18) -59.354 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -60.9345 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,14) 61.8677 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,18) -179.9046 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 179.7231 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,14) -57.4747 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,18) 60.753 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 166.1285 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 51.3103 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -71.7332 calculate D2E/DX2 analytically ! ! D13 D(14,5,6,7) 42.755 calculate D2E/DX2 analytically ! ! D14 D(14,5,6,8) -72.0632 calculate D2E/DX2 analytically ! ! D15 D(14,5,6,9) 164.8933 calculate D2E/DX2 analytically ! ! D16 D(18,5,6,7) -79.9737 calculate D2E/DX2 analytically ! ! D17 D(18,5,6,8) 165.2081 calculate D2E/DX2 analytically ! ! D18 D(18,5,6,9) 42.1646 calculate D2E/DX2 analytically ! ! D19 D(2,5,14,15) -66.2063 calculate D2E/DX2 analytically ! ! D20 D(2,5,14,16) 173.7306 calculate D2E/DX2 analytically ! ! D21 D(2,5,14,17) 53.6765 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,15) 57.8105 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,16) -62.2527 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,17) 177.6933 calculate D2E/DX2 analytically ! ! D25 D(18,5,14,15) -179.3452 calculate D2E/DX2 analytically ! ! D26 D(18,5,14,16) 60.5917 calculate D2E/DX2 analytically ! ! D27 D(18,5,14,17) -59.4624 calculate D2E/DX2 analytically ! ! D28 D(2,5,18,19) 179.8571 calculate D2E/DX2 analytically ! ! D29 D(6,5,18,19) 60.2458 calculate D2E/DX2 analytically ! ! D30 D(14,5,18,19) -61.9055 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 73.953 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,21) -81.7811 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) -164.0134 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,21) 40.2525 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) -48.0291 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,21) 156.2368 calculate D2E/DX2 analytically ! ! D37 D(6,9,10,11) -91.4552 calculate D2E/DX2 analytically ! ! D38 D(6,9,10,12) 148.2987 calculate D2E/DX2 analytically ! ! D39 D(6,9,10,13) 28.7135 calculate D2E/DX2 analytically ! ! D40 D(21,9,10,11) 63.5198 calculate D2E/DX2 analytically ! ! D41 D(21,9,10,12) -56.7262 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,13) -176.3115 calculate D2E/DX2 analytically ! ! D43 D(6,9,21,22) 170.7668 calculate D2E/DX2 analytically ! ! D44 D(10,9,21,22) 12.7677 calculate D2E/DX2 analytically ! ! D45 D(5,18,19,20) -91.3381 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 0.011249 -1.779955 -1.318309 2 6 0 0.934720 -1.685547 -0.750803 3 1 0 1.016621 -2.534666 -0.072549 4 1 0 1.769532 -1.720318 -1.449656 5 6 0 0.971515 -0.385905 0.041848 6 6 0 -0.209228 -0.288742 1.050650 7 1 0 0.007758 0.524050 1.746671 8 1 0 -0.213995 -1.211754 1.634167 9 6 0 -1.559534 -0.061887 0.479988 10 6 0 -2.374704 -1.073474 -0.235909 11 1 0 -2.202566 -1.055667 -1.321475 12 1 0 -3.445495 -0.909621 -0.075132 13 1 0 -2.137581 -2.074968 0.118616 14 6 0 2.294449 -0.242363 0.782363 15 1 0 2.381081 -1.010130 1.552471 16 1 0 2.361091 0.734572 1.256690 17 1 0 3.127875 -0.350017 0.088690 18 8 0 0.853042 0.606758 -0.981289 19 8 0 0.866915 1.907227 -0.405914 20 1 0 -0.081210 2.054874 -0.269245 21 8 0 -1.812448 1.263466 0.186317 22 1 0 -2.629677 1.340798 -0.307095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088014 0.000000 3 H 1.769824 1.089834 0.000000 4 H 1.764190 1.089273 1.768180 0.000000 5 C 2.171523 1.522733 2.152276 2.154547 0.000000 6 C 2.807899 2.550473 2.794362 3.495201 1.556045 7 H 3.834391 3.461063 3.699069 4.284570 2.159460 8 H 3.015079 2.689257 2.485435 3.701753 2.150102 9 C 2.941597 3.220624 3.613379 4.190059 2.589046 10 C 2.713573 3.404708 3.696329 4.366495 3.427401 11 H 2.329288 3.250381 3.756384 4.029361 3.518809 12 H 3.775189 4.499431 4.748816 5.453719 4.449487 13 H 2.601780 3.216609 3.193251 4.225019 3.539110 14 C 3.462660 2.506440 2.760140 2.727966 1.522867 15 H 3.801331 2.802360 2.612787 3.145016 2.158360 16 H 4.298282 3.452758 3.776558 3.701450 2.159221 17 H 3.706444 2.701540 3.042381 2.467657 2.157168 18 O 2.553154 2.305311 3.274310 2.544524 1.430463 19 O 3.893576 3.609926 4.456899 3.881133 2.338779 20 H 3.976807 3.905734 4.723113 4.367000 2.676268 21 O 3.853853 4.137850 4.743042 4.940643 3.239096 22 H 4.211430 4.696868 5.326323 5.479865 4.008971 6 7 8 9 10 6 C 0.000000 7 H 1.091860 0.000000 8 H 1.092001 1.753525 0.000000 9 C 1.483389 2.098621 2.113007 0.000000 10 C 2.638242 3.486951 2.860938 1.483348 0.000000 11 H 3.191950 4.098116 3.565753 2.155541 1.099273 12 H 3.482283 4.159247 3.668184 2.140949 1.095122 13 H 2.788877 3.742718 2.596577 2.125376 1.088534 14 C 2.518438 2.597352 2.820918 3.870037 4.850630 15 H 2.735312 2.832682 2.604179 4.192593 5.081320 16 H 2.774197 2.413002 3.249884 4.075403 5.284377 17 H 3.473526 3.639784 3.781426 4.712529 5.559418 18 O 2.461527 2.857116 3.359488 2.898782 3.714447 19 O 2.846390 2.699064 3.880507 3.248058 4.406991 20 H 2.692776 2.532835 3.783050 2.688394 3.879147 21 O 2.393060 2.508902 3.282992 1.380858 2.440429 22 H 3.218298 3.441089 4.014915 1.931899 2.428742 11 12 13 14 15 11 H 0.000000 12 H 1.766232 0.000000 13 H 1.765520 1.762445 0.000000 14 C 5.030979 5.841874 4.841683 0.000000 15 H 5.410311 6.050470 4.858820 1.090888 0.000000 16 H 5.538850 6.180094 5.424646 1.088039 1.769709 17 H 5.558787 6.599181 5.540882 1.089665 1.770905 18 O 3.495157 4.647359 4.164765 2.430870 3.371820 19 O 4.363336 5.161485 5.015974 2.840879 3.826087 20 H 3.909322 4.488242 4.629761 3.467987 4.333103 21 O 2.793565 2.730843 3.354912 4.414680 4.961986 22 H 2.637126 2.404943 3.477190 5.285863 5.838883 16 17 18 19 20 16 H 0.000000 17 H 1.768760 0.000000 18 O 2.701684 2.689821 0.000000 19 O 2.524269 3.232912 1.422135 0.000000 20 H 3.168045 4.026145 1.864638 0.969237 0.000000 21 O 4.340951 5.198043 2.983187 2.818537 1.957306 22 H 5.265046 6.013727 3.622525 3.543552 2.646889 21 22 21 O 0.000000 22 H 0.957757 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.033437 -1.784656 -1.310453 2 6 0 0.955440 -1.679278 -0.742491 3 1 0 1.043608 -2.523727 -0.059210 4 1 0 1.791314 -1.711177 -1.440210 5 6 0 0.980533 -0.374787 0.042613 6 6 0 -0.202134 -0.281569 1.049532 7 1 0 0.007297 0.537034 1.741043 8 1 0 -0.199908 -1.201179 1.638412 9 6 0 -1.553620 -0.069265 0.476073 10 6 0 -2.359540 -1.091738 -0.234814 11 1 0 -2.186310 -1.078818 -1.320275 12 1 0 -3.431839 -0.935855 -0.076172 13 1 0 -2.114519 -2.089148 0.125802 14 6 0 2.301379 -0.215951 0.783735 15 1 0 2.393498 -0.978478 1.558399 16 1 0 2.359363 0.764247 1.252433 17 1 0 3.136466 -0.320710 0.091618 18 8 0 0.854999 0.610889 -0.986420 19 8 0 0.857413 1.914753 -0.418619 20 1 0 -0.092061 2.055310 -0.283856 21 8 0 -1.817191 1.252210 0.174405 22 1 0 -2.634467 1.319877 -0.320348 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1610514 1.3392103 1.0487890 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.5722935616 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.5571121336 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.93D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -462.036716150 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.14945890D+03 **** Warning!!: The largest beta MO coefficient is 0.14708116D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.04D+01 8.95D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 7.30D+00 2.84D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 2.76D-01 6.52D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 4.73D-03 1.14D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 5.89D-05 9.57D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 6.00D-07 6.62D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 6.57D-09 6.70D-06. 49 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 6.92D-11 5.51D-07. 6 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 6.59D-13 5.23D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.45D-14 7.02D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 9.59D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 522 with 69 vectors. Isotropic polarizability for W= 0.000000 89.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.29614 -19.29597 -19.28545 -10.34647 -10.34290 Alpha occ. eigenvalues -- -10.29503 -10.28880 -10.27680 -10.26739 -1.21911 Alpha occ. eigenvalues -- -1.17315 -1.00633 -0.89903 -0.86003 -0.81021 Alpha occ. eigenvalues -- -0.79025 -0.70864 -0.66323 -0.60476 -0.59976 Alpha occ. eigenvalues -- -0.57471 -0.55798 -0.54940 -0.52603 -0.51704 Alpha occ. eigenvalues -- -0.48896 -0.47878 -0.47269 -0.46912 -0.46193 Alpha occ. eigenvalues -- -0.46051 -0.44418 -0.42766 -0.41518 -0.36288 Alpha occ. eigenvalues -- -0.34895 -0.24347 Alpha virt. eigenvalues -- 0.02295 0.03395 0.03718 0.04091 0.05127 Alpha virt. eigenvalues -- 0.05337 0.05708 0.05890 0.06397 0.07541 Alpha virt. eigenvalues -- 0.07705 0.07998 0.08717 0.09705 0.10332 Alpha virt. eigenvalues -- 0.10659 0.11275 0.11811 0.12148 0.12422 Alpha virt. eigenvalues -- 0.13106 0.13359 0.13443 0.14123 0.14417 Alpha virt. eigenvalues -- 0.14812 0.14990 0.15505 0.15950 0.16293 Alpha virt. eigenvalues -- 0.17117 0.17666 0.18185 0.18464 0.18881 Alpha virt. eigenvalues -- 0.19323 0.19824 0.20850 0.21291 0.21419 Alpha virt. eigenvalues -- 0.21981 0.22877 0.23375 0.23778 0.24207 Alpha virt. eigenvalues -- 0.24706 0.25035 0.25179 0.26370 0.26404 Alpha virt. eigenvalues -- 0.26769 0.27113 0.27706 0.27835 0.28904 Alpha virt. eigenvalues -- 0.29288 0.29498 0.29993 0.31391 0.31701 Alpha virt. eigenvalues -- 0.32066 0.32575 0.33005 0.33484 0.33840 Alpha virt. eigenvalues -- 0.34082 0.35080 0.35816 0.36047 0.36414 Alpha virt. eigenvalues -- 0.36700 0.37032 0.37376 0.38022 0.38117 Alpha virt. eigenvalues -- 0.38241 0.38894 0.39072 0.39833 0.40278 Alpha virt. eigenvalues -- 0.40961 0.41359 0.41652 0.42494 0.42515 Alpha virt. eigenvalues -- 0.43094 0.43459 0.44047 0.44437 0.44647 Alpha virt. eigenvalues -- 0.45135 0.45273 0.45986 0.46597 0.46797 Alpha virt. eigenvalues -- 0.47615 0.48051 0.48215 0.48300 0.48599 Alpha virt. eigenvalues -- 0.49691 0.50216 0.50473 0.51062 0.51423 Alpha virt. eigenvalues -- 0.51756 0.51890 0.52387 0.52817 0.53496 Alpha virt. eigenvalues -- 0.53956 0.54414 0.55596 0.55680 0.56254 Alpha virt. eigenvalues -- 0.56609 0.57500 0.57622 0.58594 0.58810 Alpha virt. eigenvalues -- 0.59543 0.60196 0.60573 0.61027 0.61873 Alpha virt. eigenvalues -- 0.62426 0.62781 0.63314 0.64014 0.64777 Alpha virt. eigenvalues -- 0.64921 0.65590 0.66556 0.67159 0.68131 Alpha virt. eigenvalues -- 0.68314 0.69652 0.70972 0.71274 0.71765 Alpha virt. eigenvalues -- 0.72367 0.73681 0.74148 0.75147 0.75337 Alpha virt. eigenvalues -- 0.75945 0.76258 0.76736 0.78004 0.78473 Alpha virt. eigenvalues -- 0.78758 0.79362 0.79741 0.80641 0.81311 Alpha virt. eigenvalues -- 0.81803 0.82858 0.83424 0.83656 0.84470 Alpha virt. eigenvalues -- 0.84845 0.85040 0.85780 0.86905 0.87143 Alpha virt. eigenvalues -- 0.87779 0.88424 0.88935 0.89452 0.89896 Alpha virt. eigenvalues -- 0.90565 0.91350 0.91809 0.91936 0.92446 Alpha virt. eigenvalues -- 0.92987 0.94620 0.94892 0.95127 0.96292 Alpha virt. eigenvalues -- 0.96519 0.97296 0.98003 0.98113 0.98991 Alpha virt. eigenvalues -- 0.99077 1.00408 1.00693 1.01264 1.02375 Alpha virt. eigenvalues -- 1.02584 1.02948 1.03839 1.03960 1.04286 Alpha virt. eigenvalues -- 1.05776 1.06396 1.06865 1.07689 1.07891 Alpha virt. eigenvalues -- 1.08452 1.09352 1.10036 1.10514 1.10789 Alpha virt. eigenvalues -- 1.12307 1.12765 1.12813 1.13759 1.14389 Alpha virt. eigenvalues -- 1.15566 1.15756 1.16283 1.17210 1.17851 Alpha virt. eigenvalues -- 1.18791 1.19302 1.19397 1.20097 1.20923 Alpha virt. eigenvalues -- 1.21738 1.22626 1.22707 1.24216 1.24277 Alpha virt. eigenvalues -- 1.24785 1.25295 1.26245 1.26716 1.27744 Alpha virt. eigenvalues -- 1.28697 1.29640 1.30288 1.30897 1.31634 Alpha virt. eigenvalues -- 1.32923 1.33402 1.34356 1.34734 1.35905 Alpha virt. eigenvalues -- 1.36845 1.37344 1.37611 1.38616 1.39876 Alpha virt. eigenvalues -- 1.40544 1.41504 1.42206 1.42656 1.43341 Alpha virt. eigenvalues -- 1.43952 1.44138 1.44787 1.45765 1.46907 Alpha virt. eigenvalues -- 1.47439 1.48316 1.48946 1.49455 1.50152 Alpha virt. eigenvalues -- 1.50594 1.51099 1.52608 1.53200 1.54062 Alpha virt. eigenvalues -- 1.54477 1.55171 1.55652 1.56635 1.57592 Alpha virt. eigenvalues -- 1.58548 1.58778 1.59143 1.59906 1.60525 Alpha virt. eigenvalues -- 1.61513 1.61961 1.62231 1.62755 1.63991 Alpha virt. eigenvalues -- 1.64488 1.64769 1.65648 1.65701 1.66614 Alpha virt. eigenvalues -- 1.67174 1.68130 1.68602 1.69020 1.69858 Alpha virt. eigenvalues -- 1.70147 1.70607 1.71419 1.72404 1.73449 Alpha virt. eigenvalues -- 1.74048 1.75337 1.76158 1.76730 1.77227 Alpha virt. eigenvalues -- 1.78346 1.78927 1.79297 1.80423 1.80851 Alpha virt. eigenvalues -- 1.81431 1.82332 1.83894 1.84176 1.84831 Alpha virt. eigenvalues -- 1.85852 1.86527 1.86738 1.88127 1.88435 Alpha virt. eigenvalues -- 1.89577 1.91132 1.91512 1.91986 1.92319 Alpha virt. eigenvalues -- 1.93570 1.95201 1.95979 1.97219 1.97885 Alpha virt. eigenvalues -- 1.99004 2.00064 2.00879 2.01661 2.03298 Alpha virt. eigenvalues -- 2.03588 2.04674 2.05275 2.06314 2.08311 Alpha virt. eigenvalues -- 2.08720 2.08742 2.09093 2.10956 2.11964 Alpha virt. eigenvalues -- 2.12518 2.13017 2.13964 2.14450 2.15509 Alpha virt. eigenvalues -- 2.16503 2.17600 2.18311 2.19053 2.19296 Alpha virt. eigenvalues -- 2.21189 2.22561 2.23121 2.23551 2.24884 Alpha virt. eigenvalues -- 2.25258 2.27561 2.28690 2.29518 2.30856 Alpha virt. eigenvalues -- 2.32549 2.34554 2.36163 2.37124 2.38382 Alpha virt. eigenvalues -- 2.39850 2.40503 2.42648 2.44201 2.44516 Alpha virt. eigenvalues -- 2.45558 2.46195 2.46785 2.48534 2.49688 Alpha virt. eigenvalues -- 2.50464 2.51752 2.54174 2.56700 2.58069 Alpha virt. eigenvalues -- 2.59616 2.60988 2.62782 2.65769 2.67134 Alpha virt. eigenvalues -- 2.68596 2.70402 2.71380 2.75683 2.76564 Alpha virt. eigenvalues -- 2.77206 2.79459 2.80467 2.82673 2.84417 Alpha virt. eigenvalues -- 2.85750 2.87428 2.90189 2.91499 2.93623 Alpha virt. eigenvalues -- 2.95888 2.98090 2.99001 3.01547 3.02790 Alpha virt. eigenvalues -- 3.05174 3.06020 3.09222 3.11004 3.11348 Alpha virt. eigenvalues -- 3.14233 3.15398 3.16858 3.20013 3.21330 Alpha virt. eigenvalues -- 3.23511 3.24318 3.24940 3.26710 3.27820 Alpha virt. eigenvalues -- 3.30994 3.31254 3.33747 3.34956 3.35782 Alpha virt. eigenvalues -- 3.36978 3.38614 3.40429 3.42210 3.42386 Alpha virt. eigenvalues -- 3.43818 3.44864 3.46224 3.47611 3.48538 Alpha virt. eigenvalues -- 3.49332 3.51105 3.52892 3.54105 3.55260 Alpha virt. eigenvalues -- 3.55357 3.56695 3.57612 3.58553 3.59974 Alpha virt. eigenvalues -- 3.60871 3.62419 3.63125 3.64046 3.65188 Alpha virt. eigenvalues -- 3.66012 3.67340 3.67667 3.68825 3.69538 Alpha virt. eigenvalues -- 3.71106 3.72514 3.73384 3.74058 3.75098 Alpha virt. eigenvalues -- 3.75705 3.76944 3.78261 3.79107 3.80345 Alpha virt. eigenvalues -- 3.81030 3.82189 3.83161 3.85132 3.86264 Alpha virt. eigenvalues -- 3.86850 3.88052 3.89269 3.90544 3.91789 Alpha virt. eigenvalues -- 3.93141 3.93977 3.94965 3.95360 3.96526 Alpha virt. eigenvalues -- 3.99038 3.99867 4.00229 4.02223 4.03755 Alpha virt. eigenvalues -- 4.04055 4.04684 4.05570 4.07337 4.07385 Alpha virt. eigenvalues -- 4.10061 4.11277 4.12906 4.14816 4.15799 Alpha virt. eigenvalues -- 4.16844 4.17577 4.18967 4.20087 4.21025 Alpha virt. eigenvalues -- 4.21871 4.22770 4.23161 4.24417 4.25361 Alpha virt. eigenvalues -- 4.26575 4.28213 4.30592 4.31300 4.32846 Alpha virt. eigenvalues -- 4.34002 4.35971 4.37456 4.37865 4.39380 Alpha virt. eigenvalues -- 4.40782 4.42017 4.44259 4.44802 4.46713 Alpha virt. eigenvalues -- 4.47597 4.49272 4.50259 4.50808 4.52884 Alpha virt. eigenvalues -- 4.54592 4.55410 4.57452 4.58449 4.59945 Alpha virt. eigenvalues -- 4.61640 4.62203 4.63276 4.64146 4.64567 Alpha virt. eigenvalues -- 4.66947 4.67784 4.68122 4.69994 4.70579 Alpha virt. eigenvalues -- 4.73494 4.74033 4.75630 4.76387 4.78618 Alpha virt. eigenvalues -- 4.80383 4.81604 4.82002 4.82533 4.83988 Alpha virt. eigenvalues -- 4.86371 4.87997 4.90991 4.91486 4.93990 Alpha virt. eigenvalues -- 4.95727 4.96176 4.97202 4.99685 5.00940 Alpha virt. eigenvalues -- 5.04098 5.05247 5.06154 5.07791 5.08578 Alpha virt. eigenvalues -- 5.11384 5.12052 5.13416 5.13590 5.14523 Alpha virt. eigenvalues -- 5.16846 5.17974 5.18739 5.19858 5.21944 Alpha virt. eigenvalues -- 5.23301 5.25381 5.26306 5.27425 5.27897 Alpha virt. eigenvalues -- 5.29039 5.29628 5.32973 5.33939 5.34147 Alpha virt. eigenvalues -- 5.35703 5.37713 5.38938 5.40927 5.42476 Alpha virt. eigenvalues -- 5.43938 5.44576 5.48930 5.49176 5.52159 Alpha virt. eigenvalues -- 5.53431 5.54936 5.57568 5.58838 5.62656 Alpha virt. eigenvalues -- 5.64255 5.68722 5.70334 5.71235 5.80599 Alpha virt. eigenvalues -- 5.81716 5.84866 5.85219 5.87112 5.91629 Alpha virt. eigenvalues -- 5.93496 5.94726 5.96217 5.98176 5.98523 Alpha virt. eigenvalues -- 6.00468 6.06322 6.06659 6.09400 6.10639 Alpha virt. eigenvalues -- 6.14886 6.24973 6.32149 6.39657 6.40192 Alpha virt. eigenvalues -- 6.46612 6.51137 6.53337 6.57587 6.60132 Alpha virt. eigenvalues -- 6.62083 6.63602 6.65500 6.69654 6.69865 Alpha virt. eigenvalues -- 6.72542 6.73223 6.77471 6.78333 6.82810 Alpha virt. eigenvalues -- 6.84225 6.89934 6.97020 6.99343 7.01216 Alpha virt. eigenvalues -- 7.04252 7.07191 7.08419 7.11085 7.11551 Alpha virt. eigenvalues -- 7.16113 7.20159 7.23773 7.27853 7.31122 Alpha virt. eigenvalues -- 7.34682 7.37677 7.51308 7.53452 7.62941 Alpha virt. eigenvalues -- 7.75260 7.79762 7.89189 7.92080 8.25918 Alpha virt. eigenvalues -- 8.33661 8.49051 15.54526 15.83159 15.91190 Alpha virt. eigenvalues -- 16.37396 17.55117 17.70681 18.13563 18.84403 Alpha virt. eigenvalues -- 20.17942 Beta occ. eigenvalues -- -19.29602 -19.29311 -19.28541 -10.34515 -10.33156 Beta occ. eigenvalues -- -10.29570 -10.28955 -10.27685 -10.26733 -1.21886 Beta occ. eigenvalues -- -1.16331 -1.00554 -0.89105 -0.85223 -0.80756 Beta occ. eigenvalues -- -0.78978 -0.69781 -0.66161 -0.59902 -0.59143 Beta occ. eigenvalues -- -0.56740 -0.55454 -0.54473 -0.51847 -0.50888 Beta occ. eigenvalues -- -0.48644 -0.47760 -0.46894 -0.46470 -0.45967 Beta occ. eigenvalues -- -0.44857 -0.43836 -0.42142 -0.41254 -0.36228 Beta occ. eigenvalues -- -0.34719 Beta virt. eigenvalues -- 0.02644 0.03532 0.03788 0.04028 0.04501 Beta virt. eigenvalues -- 0.05388 0.05691 0.06129 0.06202 0.06652 Beta virt. eigenvalues -- 0.07766 0.07987 0.08192 0.09098 0.09893 Beta virt. eigenvalues -- 0.10820 0.11019 0.11467 0.11968 0.12434 Beta virt. eigenvalues -- 0.12617 0.13393 0.13514 0.13634 0.14230 Beta virt. eigenvalues -- 0.14617 0.15089 0.15195 0.15846 0.16118 Beta virt. eigenvalues -- 0.16429 0.17261 0.17825 0.18404 0.18935 Beta virt. eigenvalues -- 0.19020 0.19504 0.20060 0.21063 0.21561 Beta virt. eigenvalues -- 0.21690 0.22417 0.23281 0.23649 0.23954 Beta virt. eigenvalues -- 0.24571 0.24861 0.25235 0.25499 0.26519 Beta virt. eigenvalues -- 0.26703 0.27002 0.27351 0.27991 0.28179 Beta virt. eigenvalues -- 0.29091 0.29543 0.29683 0.30117 0.31633 Beta virt. eigenvalues -- 0.31856 0.32265 0.32815 0.33328 0.33668 Beta virt. eigenvalues -- 0.34093 0.34411 0.35269 0.35910 0.36285 Beta virt. eigenvalues -- 0.36532 0.37048 0.37342 0.37704 0.38135 Beta virt. eigenvalues -- 0.38359 0.38441 0.39167 0.39370 0.40185 Beta virt. eigenvalues -- 0.40479 0.41067 0.41670 0.41728 0.42634 Beta virt. eigenvalues -- 0.42738 0.43256 0.43582 0.44290 0.44601 Beta virt. eigenvalues -- 0.45037 0.45269 0.45399 0.46147 0.46733 Beta virt. eigenvalues -- 0.46999 0.47795 0.48157 0.48395 0.48486 Beta virt. eigenvalues -- 0.48736 0.49810 0.50279 0.50767 0.51249 Beta virt. eigenvalues -- 0.51512 0.51837 0.52042 0.52579 0.53140 Beta virt. eigenvalues -- 0.53597 0.54066 0.54529 0.55663 0.56024 Beta virt. eigenvalues -- 0.56381 0.56813 0.57584 0.57744 0.58692 Beta virt. eigenvalues -- 0.58961 0.59616 0.60304 0.60690 0.61132 Beta virt. eigenvalues -- 0.61968 0.62524 0.62886 0.63398 0.64134 Beta virt. eigenvalues -- 0.64884 0.65043 0.65660 0.66651 0.67301 Beta virt. eigenvalues -- 0.68348 0.68429 0.69701 0.71044 0.71333 Beta virt. eigenvalues -- 0.71851 0.72439 0.73776 0.74259 0.75238 Beta virt. eigenvalues -- 0.75478 0.76028 0.76402 0.76785 0.78084 Beta virt. eigenvalues -- 0.78636 0.78805 0.79481 0.79897 0.80677 Beta virt. eigenvalues -- 0.81453 0.81886 0.83050 0.83468 0.83768 Beta virt. eigenvalues -- 0.84625 0.84951 0.85084 0.85994 0.86961 Beta virt. eigenvalues -- 0.87285 0.87821 0.88449 0.89010 0.89565 Beta virt. eigenvalues -- 0.89939 0.90614 0.91392 0.91931 0.92006 Beta virt. eigenvalues -- 0.92535 0.93108 0.94819 0.95083 0.95243 Beta virt. eigenvalues -- 0.96392 0.96550 0.97411 0.98057 0.98233 Beta virt. eigenvalues -- 0.99104 0.99205 1.00584 1.00811 1.01424 Beta virt. eigenvalues -- 1.02519 1.02668 1.02987 1.03909 1.04096 Beta virt. eigenvalues -- 1.04435 1.05782 1.06504 1.07006 1.07798 Beta virt. eigenvalues -- 1.08027 1.08503 1.09390 1.10275 1.10594 Beta virt. eigenvalues -- 1.10931 1.12433 1.12811 1.12858 1.13835 Beta virt. eigenvalues -- 1.14447 1.15681 1.15879 1.16406 1.17258 Beta virt. eigenvalues -- 1.17907 1.18885 1.19366 1.19563 1.20240 Beta virt. eigenvalues -- 1.20977 1.21829 1.22672 1.22899 1.24251 Beta virt. eigenvalues -- 1.24290 1.24897 1.25369 1.26348 1.26828 Beta virt. eigenvalues -- 1.27915 1.28803 1.29653 1.30332 1.30946 Beta virt. eigenvalues -- 1.31686 1.32956 1.33541 1.34393 1.34821 Beta virt. eigenvalues -- 1.35942 1.36933 1.37424 1.37665 1.38714 Beta virt. eigenvalues -- 1.40019 1.40583 1.41595 1.42243 1.42736 Beta virt. eigenvalues -- 1.43453 1.44000 1.44224 1.44814 1.45799 Beta virt. eigenvalues -- 1.47007 1.47567 1.48397 1.49023 1.49490 Beta virt. eigenvalues -- 1.50358 1.50898 1.51237 1.52821 1.53310 Beta virt. eigenvalues -- 1.54120 1.54616 1.55375 1.55775 1.56715 Beta virt. eigenvalues -- 1.57764 1.58670 1.58895 1.59226 1.60028 Beta virt. eigenvalues -- 1.60620 1.61769 1.62100 1.62390 1.62975 Beta virt. eigenvalues -- 1.64079 1.64564 1.64835 1.65764 1.65870 Beta virt. eigenvalues -- 1.66698 1.67399 1.68240 1.68751 1.69277 Beta virt. eigenvalues -- 1.70025 1.70308 1.70681 1.71547 1.72523 Beta virt. eigenvalues -- 1.73579 1.74302 1.75500 1.76268 1.76803 Beta virt. eigenvalues -- 1.77355 1.78752 1.79049 1.79379 1.80478 Beta virt. eigenvalues -- 1.80924 1.81490 1.82474 1.84085 1.84227 Beta virt. eigenvalues -- 1.85139 1.85922 1.86566 1.86917 1.88307 Beta virt. eigenvalues -- 1.88642 1.89757 1.91346 1.91679 1.92207 Beta virt. eigenvalues -- 1.92428 1.93691 1.95326 1.96160 1.97400 Beta virt. eigenvalues -- 1.98016 1.99185 2.00142 2.01051 2.01763 Beta virt. eigenvalues -- 2.03381 2.03832 2.04891 2.05335 2.06484 Beta virt. eigenvalues -- 2.08344 2.08880 2.08919 2.09209 2.11089 Beta virt. eigenvalues -- 2.12124 2.12590 2.13228 2.14179 2.14546 Beta virt. eigenvalues -- 2.15607 2.16545 2.17719 2.18492 2.19158 Beta virt. eigenvalues -- 2.19492 2.21286 2.22662 2.23212 2.23593 Beta virt. eigenvalues -- 2.25023 2.25409 2.27728 2.28845 2.29638 Beta virt. eigenvalues -- 2.31077 2.32687 2.34717 2.36386 2.37358 Beta virt. eigenvalues -- 2.38634 2.40241 2.40805 2.42766 2.44326 Beta virt. eigenvalues -- 2.44614 2.45757 2.46560 2.47167 2.48685 Beta virt. eigenvalues -- 2.49940 2.50610 2.51891 2.54437 2.57061 Beta virt. eigenvalues -- 2.58243 2.59815 2.61211 2.62995 2.65879 Beta virt. eigenvalues -- 2.67603 2.68735 2.70575 2.71620 2.75855 Beta virt. eigenvalues -- 2.76742 2.77503 2.79625 2.80752 2.82848 Beta virt. eigenvalues -- 2.84579 2.85991 2.87638 2.90464 2.91670 Beta virt. eigenvalues -- 2.93873 2.96133 2.98368 2.99649 3.01746 Beta virt. eigenvalues -- 3.03328 3.05342 3.06271 3.09363 3.11340 Beta virt. eigenvalues -- 3.11625 3.14638 3.15734 3.17399 3.20228 Beta virt. eigenvalues -- 3.21937 3.24104 3.24820 3.25499 3.27363 Beta virt. eigenvalues -- 3.28299 3.31218 3.31653 3.34134 3.35377 Beta virt. eigenvalues -- 3.36023 3.37141 3.38986 3.40822 3.42509 Beta virt. eigenvalues -- 3.42717 3.44173 3.45211 3.46516 3.47945 Beta virt. eigenvalues -- 3.48750 3.49556 3.51883 3.53324 3.54529 Beta virt. eigenvalues -- 3.55519 3.55919 3.57008 3.57984 3.58873 Beta virt. eigenvalues -- 3.60261 3.61073 3.62836 3.63543 3.64354 Beta virt. eigenvalues -- 3.65533 3.66702 3.67679 3.68173 3.69077 Beta virt. eigenvalues -- 3.69875 3.71634 3.73007 3.73694 3.74477 Beta virt. eigenvalues -- 3.75606 3.75912 3.77295 3.78494 3.79601 Beta virt. eigenvalues -- 3.80833 3.81237 3.82750 3.83338 3.85819 Beta virt. eigenvalues -- 3.86766 3.87864 3.88564 3.89617 3.90873 Beta virt. eigenvalues -- 3.92120 3.93625 3.94302 3.95179 3.95648 Beta virt. eigenvalues -- 3.97222 3.99766 4.00094 4.00628 4.02460 Beta virt. eigenvalues -- 4.04064 4.04152 4.05281 4.06282 4.07546 Beta virt. eigenvalues -- 4.07633 4.10191 4.11500 4.13098 4.15369 Beta virt. eigenvalues -- 4.16236 4.17421 4.17886 4.19356 4.20394 Beta virt. eigenvalues -- 4.21283 4.22504 4.23006 4.23727 4.24696 Beta virt. eigenvalues -- 4.25698 4.26789 4.28682 4.31292 4.31466 Beta virt. eigenvalues -- 4.33067 4.34215 4.36306 4.37723 4.38341 Beta virt. eigenvalues -- 4.39764 4.40881 4.42155 4.44646 4.44950 Beta virt. eigenvalues -- 4.47149 4.47739 4.49469 4.50492 4.51044 Beta virt. eigenvalues -- 4.53270 4.54916 4.55727 4.57760 4.58724 Beta virt. eigenvalues -- 4.60161 4.61812 4.62346 4.63476 4.64276 Beta virt. eigenvalues -- 4.65017 4.67281 4.67881 4.68358 4.70272 Beta virt. eigenvalues -- 4.70844 4.73729 4.74185 4.75878 4.76646 Beta virt. eigenvalues -- 4.78891 4.80538 4.81728 4.82217 4.82696 Beta virt. eigenvalues -- 4.84169 4.86521 4.88211 4.91187 4.91682 Beta virt. eigenvalues -- 4.94272 4.95953 4.96338 4.97393 4.99854 Beta virt. eigenvalues -- 5.01165 5.04308 5.05537 5.06265 5.07907 Beta virt. eigenvalues -- 5.08776 5.11532 5.12145 5.13588 5.13751 Beta virt. eigenvalues -- 5.14771 5.17087 5.18155 5.18904 5.20176 Beta virt. eigenvalues -- 5.22281 5.23617 5.25525 5.26524 5.27653 Beta virt. eigenvalues -- 5.28005 5.29148 5.29849 5.33193 5.34103 Beta virt. eigenvalues -- 5.34380 5.35857 5.37924 5.39107 5.41086 Beta virt. eigenvalues -- 5.42736 5.44083 5.44651 5.49122 5.49389 Beta virt. eigenvalues -- 5.52340 5.53613 5.55044 5.57763 5.59003 Beta virt. eigenvalues -- 5.62831 5.64386 5.68851 5.70523 5.71318 Beta virt. eigenvalues -- 5.80933 5.82005 5.85013 5.85260 5.87192 Beta virt. eigenvalues -- 5.91708 5.93639 5.94901 5.96411 5.98360 Beta virt. eigenvalues -- 5.98700 6.00665 6.06559 6.06727 6.09549 Beta virt. eigenvalues -- 6.10806 6.14935 6.25029 6.32355 6.40006 Beta virt. eigenvalues -- 6.40300 6.46668 6.51275 6.53378 6.57630 Beta virt. eigenvalues -- 6.60268 6.62164 6.63855 6.65764 6.69777 Beta virt. eigenvalues -- 6.70348 6.72724 6.73539 6.77573 6.78417 Beta virt. eigenvalues -- 6.82872 6.84331 6.90030 6.97580 6.99743 Beta virt. eigenvalues -- 7.01266 7.04339 7.07337 7.08445 7.11251 Beta virt. eigenvalues -- 7.11887 7.16529 7.20301 7.24423 7.28104 Beta virt. eigenvalues -- 7.31726 7.35302 7.37728 7.51326 7.53472 Beta virt. eigenvalues -- 7.63215 7.75266 7.79768 7.89229 7.92349 Beta virt. eigenvalues -- 8.26179 8.33691 8.49056 15.55334 15.83167 Beta virt. eigenvalues -- 15.91344 16.38670 17.55100 17.70887 18.13583 Beta virt. eigenvalues -- 18.84463 20.18204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.546816 0.331895 -0.064969 -0.035875 -0.142355 -0.069757 2 C 0.331895 6.849455 0.409106 0.524176 -0.786237 -0.094798 3 H -0.064969 0.409106 0.405787 -0.002885 -0.008020 0.009688 4 H -0.035875 0.524176 -0.002885 0.492832 -0.155605 0.015881 5 C -0.142355 -0.786237 -0.008020 -0.155605 6.710666 -0.237155 6 C -0.069757 -0.094798 0.009688 0.015881 -0.237155 6.486193 7 H -0.006692 0.016587 0.005765 0.000460 -0.010195 0.541946 8 H -0.011060 0.036094 -0.003976 0.009896 -0.130963 0.475579 9 C 0.026883 -0.055013 -0.024666 0.009993 0.034025 -0.963079 10 C 0.006540 -0.003352 0.001919 0.001887 -0.031966 0.041921 11 H -0.004727 -0.013020 -0.003731 0.000294 -0.006557 -0.049058 12 H 0.003941 0.003871 -0.000236 -0.000095 -0.002728 0.020076 13 H -0.012392 0.000576 0.003768 0.001480 0.003042 0.002450 14 C 0.035289 -0.004087 -0.015108 -0.042238 -0.698361 0.031721 15 H 0.002933 -0.014893 -0.005533 -0.001059 0.018039 -0.036552 16 H 0.003897 0.016287 0.001265 -0.004413 -0.087337 -0.049657 17 H 0.003001 -0.008740 -0.000285 -0.017321 -0.041320 0.009517 18 O 0.027675 0.083156 -0.007230 0.029363 -0.532700 0.103062 19 O -0.000523 0.009686 0.001191 -0.005739 -0.091193 -0.090032 20 H 0.001365 0.007977 -0.000259 0.000031 -0.003326 0.023447 21 O -0.003925 -0.003309 0.000739 0.000183 0.036714 -0.062689 22 H -0.003312 -0.006737 0.000081 -0.000064 -0.003929 0.026992 7 8 9 10 11 12 1 H -0.006692 -0.011060 0.026883 0.006540 -0.004727 0.003941 2 C 0.016587 0.036094 -0.055013 -0.003352 -0.013020 0.003871 3 H 0.005765 -0.003976 -0.024666 0.001919 -0.003731 -0.000236 4 H 0.000460 0.009896 0.009993 0.001887 0.000294 -0.000095 5 C -0.010195 -0.130963 0.034025 -0.031966 -0.006557 -0.002728 6 C 0.541946 0.475579 -0.963079 0.041921 -0.049058 0.020076 7 H 0.540172 -0.034416 -0.242149 0.028054 -0.000690 0.002381 8 H -0.034416 0.599230 -0.243862 -0.009347 -0.003384 0.001984 9 C -0.242149 -0.243862 8.033296 -0.401599 0.054963 -0.184975 10 C 0.028054 -0.009347 -0.401599 6.085102 0.306908 0.516351 11 H -0.000690 -0.003384 0.054963 0.306908 0.430858 -0.035544 12 H 0.002381 0.001984 -0.184975 0.516351 -0.035544 0.462418 13 H 0.003469 -0.008505 0.035281 0.367158 0.005179 -0.021096 14 C -0.062659 -0.036879 0.060500 -0.013825 0.002024 -0.000584 15 H -0.006133 -0.017934 0.023320 -0.001708 0.000074 0.000022 16 H -0.017530 -0.011830 0.008487 -0.001495 0.000032 -0.000113 17 H 0.001351 0.002084 -0.008167 0.000146 0.000058 0.000023 18 O 0.016343 0.012087 0.021215 0.030158 0.013186 0.000075 19 O 0.013502 0.004997 0.023346 -0.002717 -0.000669 0.000307 20 H -0.003582 0.010767 -0.008077 -0.001570 -0.000496 0.000132 21 O -0.011549 -0.003641 -0.185025 -0.009768 -0.011758 0.005934 22 H -0.000638 0.007003 -0.010980 -0.010871 0.021198 -0.019856 13 14 15 16 17 18 1 H -0.012392 0.035289 0.002933 0.003897 0.003001 0.027675 2 C 0.000576 -0.004087 -0.014893 0.016287 -0.008740 0.083156 3 H 0.003768 -0.015108 -0.005533 0.001265 -0.000285 -0.007230 4 H 0.001480 -0.042238 -0.001059 -0.004413 -0.017321 0.029363 5 C 0.003042 -0.698361 0.018039 -0.087337 -0.041320 -0.532700 6 C 0.002450 0.031721 -0.036552 -0.049657 0.009517 0.103062 7 H 0.003469 -0.062659 -0.006133 -0.017530 0.001351 0.016343 8 H -0.008505 -0.036879 -0.017934 -0.011830 0.002084 0.012087 9 C 0.035281 0.060500 0.023320 0.008487 -0.008167 0.021215 10 C 0.367158 -0.013825 -0.001708 -0.001495 0.000146 0.030158 11 H 0.005179 0.002024 0.000074 0.000032 0.000058 0.013186 12 H -0.021096 -0.000584 0.000022 -0.000113 0.000023 0.000075 13 H 0.365195 -0.001714 -0.000298 -0.000235 -0.000083 0.002196 14 C -0.001714 6.909806 0.398055 0.463297 0.449360 0.002148 15 H -0.000298 0.398055 0.390997 0.006735 -0.011246 -0.010254 16 H -0.000235 0.463297 0.006735 0.377250 -0.003199 0.006836 17 H -0.000083 0.449360 -0.011246 -0.003199 0.389090 -0.004245 18 O 0.002196 0.002148 -0.010254 0.006836 -0.004245 9.031902 19 O -0.000787 0.034362 0.002133 -0.008230 0.006423 -0.215741 20 H -0.000605 -0.002759 -0.002457 -0.002582 0.001580 0.018138 21 O 0.000138 0.013091 0.000767 -0.000703 0.000392 -0.012819 22 H 0.000480 -0.002319 -0.000148 0.000384 -0.000224 0.003674 19 20 21 22 1 H -0.000523 0.001365 -0.003925 -0.003312 2 C 0.009686 0.007977 -0.003309 -0.006737 3 H 0.001191 -0.000259 0.000739 0.000081 4 H -0.005739 0.000031 0.000183 -0.000064 5 C -0.091193 -0.003326 0.036714 -0.003929 6 C -0.090032 0.023447 -0.062689 0.026992 7 H 0.013502 -0.003582 -0.011549 -0.000638 8 H 0.004997 0.010767 -0.003641 0.007003 9 C 0.023346 -0.008077 -0.185025 -0.010980 10 C -0.002717 -0.001570 -0.009768 -0.010871 11 H -0.000669 -0.000496 -0.011758 0.021198 12 H 0.000307 0.000132 0.005934 -0.019856 13 H -0.000787 -0.000605 0.000138 0.000480 14 C 0.034362 -0.002759 0.013091 -0.002319 15 H 0.002133 -0.002457 0.000767 -0.000148 16 H -0.008230 -0.002582 -0.000703 0.000384 17 H 0.006423 0.001580 0.000392 -0.000224 18 O -0.215741 0.018138 -0.012819 0.003674 19 O 8.678431 0.160281 -0.025969 -0.001044 20 H 0.160281 0.535358 0.012835 -0.009036 21 O -0.025969 0.012835 8.699180 0.109165 22 H -0.001044 -0.009036 0.109165 0.838833 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.005155 -0.005968 0.006009 -0.005524 0.005831 0.008334 2 C -0.005968 0.000549 0.003033 -0.003346 0.001636 0.019650 3 H 0.006009 0.003033 -0.002157 -0.000584 -0.001701 0.003719 4 H -0.005524 -0.003346 -0.000584 0.004394 -0.001029 -0.002477 5 C 0.005831 0.001636 -0.001701 -0.001029 0.087829 0.032208 6 C 0.008334 0.019650 0.003719 -0.002477 0.032208 0.110317 7 H 0.001004 0.002560 0.001024 -0.000787 0.010909 0.039026 8 H -0.000471 0.000524 -0.001696 0.000731 0.006230 0.022662 9 C -0.004683 -0.017723 -0.005752 0.003540 -0.063329 -0.459017 10 C 0.002502 0.004827 0.001623 -0.001125 -0.006821 0.120361 11 H -0.004047 -0.003701 -0.001135 0.001064 0.003080 -0.021700 12 H 0.000849 0.001017 0.000266 -0.000199 -0.000668 0.015323 13 H 0.000510 0.001560 0.000259 -0.000042 -0.002839 0.013396 14 C -0.001647 -0.003432 -0.003709 0.005896 -0.033627 -0.013633 15 H -0.000035 0.000225 0.000304 -0.000218 -0.007434 -0.002893 16 H -0.000104 -0.000076 -0.000086 0.000116 -0.004390 -0.002051 17 H 0.000082 0.000514 -0.000018 -0.000018 0.009387 0.002791 18 O 0.001483 0.001750 0.000409 -0.000671 -0.008578 0.002866 19 O -0.000300 -0.000381 0.000200 -0.000255 -0.001455 -0.000215 20 H -0.000086 0.000144 -0.000131 0.000236 -0.000384 -0.005835 21 O -0.000351 0.000433 -0.000033 0.000365 0.005501 0.038783 22 H -0.000005 0.000265 -0.000061 0.000072 -0.001779 0.004693 7 8 9 10 11 12 1 H 0.001004 -0.000471 -0.004683 0.002502 -0.004047 0.000849 2 C 0.002560 0.000524 -0.017723 0.004827 -0.003701 0.001017 3 H 0.001024 -0.001696 -0.005752 0.001623 -0.001135 0.000266 4 H -0.000787 0.000731 0.003540 -0.001125 0.001064 -0.000199 5 C 0.010909 0.006230 -0.063329 -0.006821 0.003080 -0.000668 6 C 0.039026 0.022662 -0.459017 0.120361 -0.021700 0.015323 7 H 0.020818 0.002368 -0.078319 0.011945 -0.002039 0.001328 8 H 0.002368 0.020283 -0.056802 0.006657 0.000933 -0.000530 9 C -0.078319 -0.056802 2.176420 -0.292824 0.052122 -0.056159 10 C 0.011945 0.006657 -0.292824 0.012692 -0.020290 0.030730 11 H -0.002039 0.000933 0.052122 -0.020290 0.059342 -0.014806 12 H 0.001328 -0.000530 -0.056159 0.030730 -0.014806 0.031225 13 H 0.001096 -0.000638 -0.037467 0.013774 -0.004265 0.004971 14 C -0.007345 0.000008 0.030898 -0.005211 0.001741 -0.000676 15 H -0.000639 -0.000995 0.004295 -0.000542 0.000089 -0.000041 16 H -0.000311 -0.000536 0.003959 -0.000483 0.000145 -0.000088 17 H 0.000621 0.000497 -0.002192 0.000236 -0.000065 0.000026 18 O -0.000226 -0.001725 -0.001058 0.001834 -0.001120 0.000249 19 O -0.000461 0.000607 0.001115 0.000320 -0.000126 0.000100 20 H -0.001887 -0.000188 0.011133 -0.001599 0.000496 -0.000273 21 O 0.005723 0.002083 -0.202941 0.029384 -0.002405 0.006279 22 H 0.000291 0.000617 -0.022966 0.007947 0.000347 0.000178 13 14 15 16 17 18 1 H 0.000510 -0.001647 -0.000035 -0.000104 0.000082 0.001483 2 C 0.001560 -0.003432 0.000225 -0.000076 0.000514 0.001750 3 H 0.000259 -0.003709 0.000304 -0.000086 -0.000018 0.000409 4 H -0.000042 0.005896 -0.000218 0.000116 -0.000018 -0.000671 5 C -0.002839 -0.033627 -0.007434 -0.004390 0.009387 -0.008578 6 C 0.013396 -0.013633 -0.002893 -0.002051 0.002791 0.002866 7 H 0.001096 -0.007345 -0.000639 -0.000311 0.000621 -0.000226 8 H -0.000638 0.000008 -0.000995 -0.000536 0.000497 -0.001725 9 C -0.037467 0.030898 0.004295 0.003959 -0.002192 -0.001058 10 C 0.013774 -0.005211 -0.000542 -0.000483 0.000236 0.001834 11 H -0.004265 0.001741 0.000089 0.000145 -0.000065 -0.001120 12 H 0.004971 -0.000676 -0.000041 -0.000088 0.000026 0.000249 13 H 0.005554 0.000108 0.000029 0.000040 -0.000036 0.000236 14 C 0.000108 0.040259 0.004335 0.002028 -0.009724 0.006298 15 H 0.000029 0.004335 0.000757 0.000015 0.000734 0.000708 16 H 0.000040 0.002028 0.000015 0.000179 -0.000711 0.001342 17 H -0.000036 -0.009724 0.000734 -0.000711 -0.001662 -0.001133 18 O 0.000236 0.006298 0.000708 0.001342 -0.001133 -0.002769 19 O 0.000018 -0.001079 -0.000105 -0.000117 -0.000070 0.000710 20 H -0.000079 0.001112 0.000160 0.000275 -0.000177 -0.000292 21 O 0.002055 -0.000810 -0.000093 0.000036 -0.000214 -0.001516 22 H 0.000035 0.000513 0.000051 -0.000010 0.000000 -0.000679 19 20 21 22 1 H -0.000300 -0.000086 -0.000351 -0.000005 2 C -0.000381 0.000144 0.000433 0.000265 3 H 0.000200 -0.000131 -0.000033 -0.000061 4 H -0.000255 0.000236 0.000365 0.000072 5 C -0.001455 -0.000384 0.005501 -0.001779 6 C -0.000215 -0.005835 0.038783 0.004693 7 H -0.000461 -0.001887 0.005723 0.000291 8 H 0.000607 -0.000188 0.002083 0.000617 9 C 0.001115 0.011133 -0.202941 -0.022966 10 C 0.000320 -0.001599 0.029384 0.007947 11 H -0.000126 0.000496 -0.002405 0.000347 12 H 0.000100 -0.000273 0.006279 0.000178 13 H 0.000018 -0.000079 0.002055 0.000035 14 C -0.001079 0.001112 -0.000810 0.000513 15 H -0.000105 0.000160 -0.000093 0.000051 16 H -0.000117 0.000275 0.000036 -0.000010 17 H -0.000070 -0.000177 -0.000214 0.000000 18 O 0.000710 -0.000292 -0.001516 -0.000679 19 O 0.002645 0.000996 -0.000637 0.000260 20 H 0.000996 -0.001673 -0.000920 0.000091 21 O -0.000637 -0.000920 0.182005 0.013547 22 H 0.000260 0.000091 0.013547 -0.013382 Mulliken charges and spin densities: 1 2 1 H 0.365351 -0.001773 2 C -1.298681 0.004060 3 H 0.297589 -0.000216 4 H 0.178818 0.000140 5 C 2.167460 0.028576 6 C -0.135695 -0.073691 7 H 0.226204 0.006697 8 H 0.356077 0.000619 9 C -0.003715 0.982254 10 C -0.897928 -0.084064 11 H 0.294860 0.043657 12 H 0.247712 0.019101 13 H 0.255304 -0.001725 14 C -1.519119 0.012304 15 H 0.265139 -0.001292 16 H 0.302859 -0.000828 17 H 0.231805 -0.001131 18 O -0.618225 -0.001879 19 O -0.492016 0.001770 20 H 0.262837 0.001123 21 O -0.547982 0.076274 22 H 0.061348 -0.009976 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.456924 0.002211 5 C 2.167460 0.028576 6 C 0.446585 -0.066375 9 C -0.003715 0.982254 10 C -0.100051 -0.023031 14 C -0.719317 0.009052 18 O -0.618225 -0.001879 19 O -0.229179 0.002894 21 O -0.486634 0.066298 APT charges: 1 1 H 0.001023 2 C -0.010666 3 H -0.002294 4 H -0.000321 5 C 0.457867 6 C -0.003008 7 H -0.006753 8 H -0.000675 9 C 0.317903 10 C 0.061574 11 H -0.032170 12 H -0.024808 13 H 0.019515 14 C -0.028695 15 H -0.002697 16 H 0.014778 17 H -0.014855 18 O -0.347231 19 O -0.336805 20 H 0.308293 21 O -0.632463 22 H 0.262487 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.012259 5 C 0.457867 6 C -0.010435 9 C 0.317903 10 C 0.024112 14 C -0.031468 18 O -0.347231 19 O -0.028512 21 O -0.369976 Electronic spatial extent (au): = 1272.1326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5347 Y= -2.0789 Z= 0.6579 Tot= 3.3436 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7605 YY= -56.6082 ZZ= -58.3260 XY= -4.3989 XZ= 4.3194 YZ= 0.3125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4711 YY= -1.3767 ZZ= -3.0944 XY= -4.3989 XZ= 4.3194 YZ= 0.3125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6053 YYY= 11.4938 ZZZ= -3.6564 XYY= -9.1371 XXY= 7.1941 XXZ= -9.2299 XZZ= -0.1970 YZZ= 2.5086 YYZ= 0.4510 XYZ= 5.9365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -841.4916 YYYY= -493.6276 ZZZZ= -251.7366 XXXY= -30.8147 XXXZ= 7.5098 YYYX= -18.0664 YYYZ= -9.2522 ZZZX= 1.0222 ZZZY= -1.9727 XXYY= -232.8733 XXZZ= -199.0777 YYZZ= -124.0155 XXYZ= -6.7576 YYXZ= 8.0542 ZZXY= -4.6114 N-N= 5.175571121336D+02 E-N=-2.115752943168D+03 KE= 4.593127054363D+02 Exact polarizability: 97.605 -0.886 91.870 3.364 1.554 79.701 Approx polarizability: 93.970 -1.438 100.181 2.041 1.065 90.183 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00004 0.15935 0.05686 0.05315 2 C(13) -0.00193 -2.16421 -0.77224 -0.72190 3 H(1) 0.00010 0.43235 0.15427 0.14422 4 H(1) 0.00023 1.03175 0.36815 0.34415 5 C(13) 0.05120 57.56372 20.54017 19.20119 6 C(13) -0.02020 -22.71009 -8.10352 -7.57527 7 H(1) 0.00579 25.87892 9.23424 8.63228 8 H(1) 0.00560 25.02089 8.92808 8.34607 9 C(13) 0.08569 96.32781 34.37216 32.13150 10 C(13) -0.01801 -20.24527 -7.22401 -6.75309 11 H(1) 0.02334 104.30533 37.21873 34.79251 12 H(1) 0.01305 58.31464 20.80811 19.45167 13 H(1) 0.00097 4.35715 1.55474 1.45339 14 C(13) 0.00101 1.13207 0.40395 0.37762 15 H(1) -0.00007 -0.30847 -0.11007 -0.10289 16 H(1) -0.00002 -0.07803 -0.02784 -0.02603 17 H(1) 0.00067 2.98446 1.06493 0.99551 18 O(17) 0.00148 -0.90004 -0.32116 -0.30022 19 O(17) 0.00162 -0.98252 -0.35059 -0.32773 20 H(1) 0.00006 0.27465 0.09800 0.09161 21 O(17) 0.01892 -11.46744 -4.09187 -3.82513 22 H(1) -0.00183 -8.16476 -2.91339 -2.72347 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000282 0.000179 0.000103 2 Atom 0.002926 -0.000909 -0.002017 3 Atom 0.000931 0.001895 -0.002826 4 Atom 0.001241 -0.000804 -0.000437 5 Atom 0.048204 -0.046174 -0.002030 6 Atom 0.019312 -0.009019 -0.010293 7 Atom 0.009438 -0.008101 -0.001337 8 Atom 0.005086 -0.002864 -0.002221 9 Atom -0.124829 -0.554925 0.679755 10 Atom -0.002444 0.002568 -0.000125 11 Atom -0.005415 -0.000763 0.006178 12 Atom 0.010066 -0.004263 -0.005803 13 Atom -0.007564 0.014223 -0.006658 14 Atom 0.009330 -0.006243 -0.003087 15 Atom 0.003062 -0.002017 -0.001046 16 Atom 0.003386 -0.001608 -0.001779 17 Atom 0.003360 -0.002183 -0.001177 18 Atom 0.010205 -0.003550 -0.006656 19 Atom 0.002981 -0.001633 -0.001347 20 Atom 0.003439 0.002914 -0.006353 21 Atom -0.065549 -0.331209 0.396759 22 Atom 0.011942 -0.014101 0.002159 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004391 -0.003919 0.005564 2 Atom -0.004114 -0.002671 0.002426 3 Atom -0.003678 -0.000838 0.001052 4 Atom -0.001807 -0.001956 0.001605 5 Atom -0.003564 -0.064152 0.002305 6 Atom -0.002958 0.006951 -0.001219 7 Atom 0.006317 0.011897 0.002832 8 Atom -0.011324 0.009542 -0.006358 9 Atom 0.002360 -0.718023 0.002613 10 Atom 0.009846 0.009148 0.015598 11 Atom 0.004496 0.005514 0.007977 12 Atom 0.010424 0.008266 0.003367 13 Atom 0.006962 0.000377 0.006662 14 Atom 0.000447 0.006520 0.000472 15 Atom -0.001299 0.001831 -0.000894 16 Atom 0.001617 0.001426 0.001002 17 Atom -0.000161 -0.000357 0.000165 18 Atom 0.005960 -0.006760 -0.001077 19 Atom 0.007777 0.004119 0.002694 20 Atom 0.007871 -0.002828 -0.003339 21 Atom 0.009388 -0.388976 -0.015353 22 Atom -0.012433 0.018185 -0.011427 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -2.919 -1.041 -0.974 0.1475 0.7499 -0.6449 1 H(1) Bbb -0.0038 -2.048 -0.731 -0.683 0.8396 0.2496 0.4824 Bcc 0.0093 4.967 1.772 1.657 -0.5227 0.6126 0.5928 Baa -0.0041 -0.544 -0.194 -0.181 0.2004 0.7496 -0.6308 2 C(13) Bbb -0.0029 -0.391 -0.139 -0.130 0.6033 0.4129 0.6823 Bcc 0.0070 0.934 0.333 0.312 0.7719 -0.5173 -0.3695 Baa -0.0031 -1.628 -0.581 -0.543 0.0441 -0.1763 0.9834 3 H(1) Bbb -0.0023 -1.223 -0.436 -0.408 0.7588 0.6462 0.0818 Bcc 0.0053 2.851 1.017 0.951 -0.6498 0.7426 0.1623 Baa -0.0022 -1.194 -0.426 -0.398 0.0361 0.7651 -0.6429 4 H(1) Bbb -0.0015 -0.825 -0.294 -0.275 0.6897 0.4465 0.5701 Bcc 0.0038 2.019 0.720 0.673 0.7232 -0.4640 -0.5116 Baa -0.0463 -6.216 -2.218 -2.074 0.1367 0.9796 0.1471 5 C(13) Bbb -0.0458 -6.144 -2.192 -2.049 0.5474 -0.1985 0.8130 Bcc 0.0921 12.360 4.411 4.123 0.8256 -0.0307 -0.5634 Baa -0.0120 -1.604 -0.573 -0.535 -0.1942 0.2028 0.9598 6 C(13) Bbb -0.0092 -1.239 -0.442 -0.413 0.1439 0.9737 -0.1766 Bcc 0.0212 2.844 1.015 0.949 0.9704 -0.1038 0.2182 Baa -0.0105 -5.612 -2.003 -1.872 -0.4699 0.8059 0.3602 7 H(1) Bbb -0.0083 -4.446 -1.586 -1.483 -0.3283 -0.5383 0.7762 Bcc 0.0189 10.058 3.589 3.355 0.8194 0.2465 0.5175 Baa -0.0109 -5.829 -2.080 -1.944 0.6141 0.7827 -0.1015 8 H(1) Bbb -0.0083 -4.434 -1.582 -1.479 -0.3175 0.3627 0.8762 Bcc 0.0192 10.263 3.662 3.423 0.7226 -0.5058 0.4712 Baa -0.5560 -74.611 -26.623 -24.887 -0.2640 0.9519 -0.1554 9 C(13) Bbb -0.5445 -73.066 -26.072 -24.372 0.8214 0.3064 0.4811 Bcc 1.1005 147.677 52.695 49.260 -0.5056 0.0006 0.8628 Baa -0.0144 -1.937 -0.691 -0.646 -0.0137 -0.6716 0.7408 10 C(13) Bbb -0.0093 -1.252 -0.447 -0.418 0.8897 -0.3462 -0.2975 Bcc 0.0238 3.190 1.138 1.064 0.4563 0.6550 0.6023 Baa -0.0082 -4.382 -1.564 -1.462 0.8978 -0.4270 -0.1073 11 H(1) Bbb -0.0058 -3.083 -1.100 -1.028 0.2761 0.7359 -0.6183 Bcc 0.0140 7.465 2.664 2.490 0.3430 0.5255 0.7786 Baa -0.0103 -5.484 -1.957 -1.829 -0.5473 0.6609 0.5136 12 H(1) Bbb -0.0085 -4.528 -1.616 -1.510 -0.0048 -0.6161 0.7877 Bcc 0.0188 10.012 3.573 3.340 0.8369 0.4286 0.3403 Baa -0.0106 -5.640 -2.012 -1.881 0.7633 -0.3587 0.5373 13 H(1) Bbb -0.0074 -3.952 -1.410 -1.318 -0.5924 -0.0569 0.8037 Bcc 0.0180 9.592 3.423 3.200 0.2577 0.9317 0.2559 Baa -0.0064 -0.858 -0.306 -0.286 0.1511 0.8923 -0.4254 14 C(13) Bbb -0.0058 -0.772 -0.275 -0.257 -0.3656 0.4503 0.8146 Bcc 0.0121 1.630 0.581 0.544 0.9185 0.0325 0.3942 Baa -0.0026 -1.365 -0.487 -0.455 0.0567 0.8882 0.4560 15 H(1) Bbb -0.0016 -0.845 -0.302 -0.282 -0.4300 -0.3905 0.8140 Bcc 0.0041 2.210 0.789 0.737 0.9011 -0.2423 0.3597 Baa -0.0027 -1.440 -0.514 -0.480 0.0115 -0.6854 0.7281 16 H(1) Bbb -0.0016 -0.862 -0.308 -0.288 -0.3956 0.6656 0.6328 Bcc 0.0043 2.303 0.822 0.768 0.9183 0.2953 0.2635 Baa -0.0022 -1.180 -0.421 -0.394 0.0189 0.9883 -0.1513 17 H(1) Bbb -0.0012 -0.631 -0.225 -0.210 0.0828 0.1492 0.9853 Bcc 0.0034 1.810 0.646 0.604 0.9964 -0.0312 -0.0790 Baa -0.0093 0.670 0.239 0.223 0.3812 -0.2290 0.8957 18 O(17) Bbb -0.0053 0.384 0.137 0.128 -0.2121 0.9213 0.3258 Bcc 0.0146 -1.054 -0.376 -0.351 0.8998 0.3142 -0.3027 Baa -0.0075 0.540 0.193 0.180 -0.6127 0.7876 0.0657 19 O(17) Bbb -0.0033 0.240 0.086 0.080 -0.2597 -0.2792 0.9244 Bcc 0.0108 -0.780 -0.278 -0.260 0.7464 0.5493 0.3756 Baa -0.0074 -3.973 -1.418 -1.325 0.0571 0.2667 0.9621 20 H(1) Bbb -0.0046 -2.473 -0.882 -0.825 0.7164 -0.6821 0.1466 Bcc 0.0121 6.446 2.300 2.150 0.6954 0.6809 -0.2300 Baa -0.3316 23.991 8.561 8.003 -0.0204 0.9997 0.0102 21 O(17) Bbb -0.2869 20.757 7.407 6.924 0.8690 0.0127 0.4947 Bcc 0.6184 -44.749 -15.967 -14.927 -0.4945 -0.0189 0.8690 Baa -0.0205 -10.920 -3.896 -3.642 0.1694 0.9278 0.3324 22 H(1) Bbb -0.0116 -6.166 -2.200 -2.057 -0.6529 -0.1471 0.7431 Bcc 0.0320 17.086 6.097 5.699 0.7383 -0.3429 0.5808 --------------------------------------------------------------------------------- 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 --- -5.9653 -2.6910 -0.0008 -0.0008 -0.0003 10.4426 Low frequencies --- 51.3833 136.8193 163.1755 Diagonal vibrational polarizability: 20.7042466 16.0736951 21.9274431 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 -- 51.3619 136.8181 163.1656 Red. masses -- 3.7597 2.4266 2.3519 Frc consts -- 0.0058 0.0268 0.0369 IR Inten -- 0.6298 1.6046 0.7621 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.19 -0.12 0.08 -0.18 0.12 0.09 0.08 -0.11 2 6 -0.08 0.08 -0.09 0.16 -0.01 -0.03 0.04 0.00 -0.01 3 1 -0.16 0.03 -0.14 0.43 0.00 -0.05 -0.10 0.00 0.00 4 1 -0.07 0.05 -0.08 0.06 0.17 -0.16 0.11 -0.06 0.08 5 6 0.01 0.03 -0.02 0.03 -0.01 -0.01 0.04 0.00 -0.02 6 6 0.00 0.05 -0.03 -0.02 -0.13 -0.05 0.00 0.05 -0.07 7 1 -0.01 0.09 -0.07 -0.03 -0.23 0.07 -0.02 0.09 -0.11 8 1 0.02 0.08 0.02 -0.06 -0.21 -0.18 0.02 0.08 -0.02 9 6 0.00 -0.01 -0.04 0.00 -0.01 -0.05 -0.01 0.00 -0.05 10 6 -0.10 -0.13 0.24 -0.21 0.07 0.08 -0.05 -0.01 0.01 11 1 -0.27 -0.29 0.21 -0.35 0.01 0.06 -0.42 0.24 -0.04 12 1 -0.07 -0.13 0.38 -0.17 0.21 0.21 -0.03 -0.26 0.41 13 1 -0.02 -0.07 0.34 -0.29 0.05 0.08 0.26 -0.04 -0.27 14 6 0.01 -0.10 0.01 -0.02 0.09 0.05 -0.01 -0.04 0.08 15 1 -0.04 -0.15 -0.04 -0.03 0.15 0.11 -0.12 -0.01 0.13 16 1 0.06 -0.13 0.08 -0.10 0.13 -0.01 0.00 -0.02 0.05 17 1 0.01 -0.10 0.01 0.03 0.09 0.11 0.05 -0.12 0.16 18 8 0.09 0.09 0.03 0.01 -0.01 -0.01 0.14 -0.01 -0.04 19 8 0.07 0.06 0.11 -0.03 -0.02 -0.01 0.04 0.00 -0.07 20 1 0.06 0.07 0.01 -0.03 -0.05 0.02 0.03 -0.02 -0.13 21 8 -0.01 -0.06 -0.23 0.08 0.02 -0.01 -0.16 0.01 0.13 22 1 0.00 -0.13 -0.25 0.08 0.09 0.02 -0.22 -0.01 0.23 4 5 6 A A A Frequencies -- 195.1088 200.0633 216.9738 Red. masses -- 1.6944 1.3630 1.7597 Frc consts -- 0.0380 0.0321 0.0488 IR Inten -- 3.2974 2.6627 4.6446 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.18 -0.27 -0.01 0.00 0.03 -0.22 -0.20 0.34 2 6 0.02 0.02 0.00 -0.02 -0.02 0.04 -0.05 0.02 0.02 3 1 -0.33 0.00 0.02 -0.06 -0.01 0.06 0.38 0.04 0.00 4 1 0.21 -0.12 0.25 -0.01 -0.06 0.06 -0.28 0.20 -0.27 5 6 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 0.02 0.01 6 6 -0.03 -0.04 0.01 0.01 0.00 0.02 -0.03 -0.01 0.02 7 1 -0.05 -0.06 0.04 0.01 0.00 0.02 -0.05 -0.01 0.03 8 1 -0.01 -0.06 -0.01 -0.01 0.00 0.03 0.00 -0.02 0.02 9 6 -0.03 -0.04 0.02 0.04 0.01 -0.04 -0.02 -0.04 0.00 10 6 -0.04 -0.02 0.01 0.00 0.03 -0.02 0.01 -0.04 -0.03 11 1 -0.06 0.01 0.00 -0.39 0.38 -0.08 -0.09 0.10 -0.05 12 1 -0.04 -0.04 0.04 0.02 -0.25 0.41 0.00 -0.16 0.08 13 1 -0.02 -0.03 -0.03 0.35 -0.02 -0.39 0.13 -0.06 -0.16 14 6 -0.04 0.07 0.00 0.04 0.02 -0.04 -0.02 0.04 -0.02 15 1 0.16 -0.16 -0.25 0.12 -0.02 -0.09 -0.11 0.21 0.15 16 1 -0.22 -0.07 0.32 0.02 0.00 0.00 0.07 0.14 -0.25 17 1 -0.05 0.48 -0.07 0.00 0.10 -0.10 -0.03 -0.21 0.01 18 8 -0.07 -0.01 0.00 -0.05 -0.01 0.03 -0.05 0.02 0.01 19 8 0.16 0.01 -0.06 -0.06 -0.02 0.05 0.18 0.03 -0.02 20 1 0.19 0.13 0.05 -0.06 -0.04 0.07 0.22 0.16 0.08 21 8 0.03 -0.03 0.02 0.05 0.01 -0.05 -0.02 -0.04 0.01 22 1 0.04 0.00 -0.01 0.16 -0.01 -0.25 0.03 -0.04 -0.07 7 8 9 A A A Frequencies -- 239.9758 259.4201 290.6451 Red. masses -- 1.5664 1.7561 3.4711 Frc consts -- 0.0531 0.0696 0.1728 IR Inten -- 0.1345 0.7902 6.5630 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.23 0.29 -0.13 -0.07 0.17 0.27 -0.19 -0.23 2 6 0.03 -0.04 0.07 -0.01 0.05 -0.06 0.19 -0.05 -0.12 3 1 0.32 0.02 0.10 0.33 0.01 -0.15 0.28 -0.07 -0.16 4 1 -0.13 0.04 -0.12 -0.18 0.28 -0.28 0.27 0.15 -0.03 5 6 0.02 0.00 0.00 -0.02 0.01 0.02 -0.05 -0.06 -0.07 6 6 0.00 0.05 -0.03 0.00 0.00 0.04 -0.02 0.05 -0.03 7 1 -0.02 0.09 -0.07 0.01 -0.02 0.05 0.13 0.04 -0.07 8 1 -0.02 0.08 0.02 0.01 -0.01 0.02 -0.09 0.07 0.00 9 6 -0.01 0.02 -0.06 -0.01 0.01 0.07 -0.05 0.14 0.08 10 6 -0.03 0.01 -0.01 0.06 0.00 0.01 0.14 0.00 0.10 11 1 0.00 -0.10 -0.01 0.03 0.13 0.01 0.15 0.01 0.10 12 1 -0.03 0.08 -0.06 0.05 -0.12 0.05 0.10 -0.25 0.08 13 1 -0.11 0.02 0.08 0.17 -0.01 -0.09 0.37 0.06 0.12 14 6 0.06 0.00 -0.07 -0.05 -0.09 0.10 -0.11 0.00 0.01 15 1 0.30 -0.26 -0.35 0.00 -0.34 -0.16 -0.18 0.03 0.05 16 1 -0.04 -0.16 0.27 -0.14 -0.24 0.44 -0.17 0.02 -0.02 17 1 -0.01 0.39 -0.22 -0.02 0.22 0.08 -0.04 -0.02 0.10 18 8 0.02 0.00 0.00 0.02 -0.01 0.00 -0.11 -0.05 -0.03 19 8 0.03 -0.03 0.07 -0.05 0.04 -0.12 0.06 -0.11 0.11 20 1 0.02 0.01 -0.01 -0.06 -0.01 -0.11 0.07 0.02 0.08 21 8 -0.11 0.02 0.01 0.06 0.00 -0.02 -0.09 0.11 -0.04 22 1 -0.13 -0.02 0.05 0.04 0.01 0.01 -0.01 0.02 -0.17 10 11 12 A A A Frequencies -- 301.0377 353.6802 358.2928 Red. masses -- 1.2228 2.9948 3.4609 Frc consts -- 0.0653 0.2207 0.2618 IR Inten -- 60.3375 5.7874 6.4644 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 0.02 0.25 0.04 -0.14 0.17 -0.07 -0.09 2 6 -0.01 -0.01 0.01 0.15 0.06 0.01 0.10 0.00 0.01 3 1 0.00 0.00 0.03 0.11 0.02 -0.04 0.09 0.02 0.04 4 1 -0.01 -0.02 0.01 0.26 0.17 0.14 0.18 0.03 0.10 5 6 -0.01 0.00 -0.01 0.01 0.01 0.10 0.00 0.01 -0.01 6 6 0.00 0.00 -0.01 -0.02 0.00 0.06 -0.02 0.02 0.05 7 1 0.00 -0.01 0.00 -0.06 0.03 0.05 0.03 0.04 0.01 8 1 -0.01 -0.01 -0.02 -0.09 0.02 0.09 0.09 0.04 0.09 9 6 -0.02 0.00 0.03 0.03 0.02 -0.09 -0.18 -0.03 0.31 10 6 0.01 0.00 -0.01 -0.04 0.01 -0.01 -0.09 0.10 -0.04 11 1 -0.03 0.11 -0.01 -0.09 -0.06 -0.02 0.09 0.51 0.00 12 1 0.00 -0.09 0.04 -0.03 0.07 0.03 -0.11 0.10 -0.15 13 1 0.09 -0.01 -0.08 -0.08 0.02 0.04 -0.18 -0.02 -0.35 14 6 -0.01 0.03 -0.01 0.12 -0.18 -0.03 0.06 -0.03 -0.08 15 1 0.01 0.04 0.00 0.02 -0.18 -0.02 0.10 -0.01 -0.07 16 1 -0.03 0.03 -0.03 0.42 -0.18 -0.07 0.17 -0.02 -0.13 17 1 -0.02 0.04 -0.02 0.02 -0.43 -0.11 -0.03 -0.10 -0.18 18 8 0.00 0.00 0.00 -0.18 -0.01 0.10 0.11 0.02 -0.02 19 8 0.01 -0.01 0.04 0.01 0.07 -0.10 0.01 0.01 0.00 20 1 -0.01 0.06 -0.14 0.04 0.19 -0.03 -0.01 -0.05 -0.05 21 8 0.06 -0.01 -0.08 -0.05 0.01 -0.03 -0.06 -0.10 -0.10 22 1 -0.48 0.10 0.82 -0.21 0.00 0.22 0.02 -0.20 -0.24 13 14 15 A A A Frequencies -- 383.7353 408.4378 464.2057 Red. masses -- 2.6990 1.8926 2.5208 Frc consts -- 0.2342 0.1860 0.3200 IR Inten -- 0.9195 1.7691 10.8065 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.39 0.12 0.01 0.00 -0.04 -0.11 0.01 0.11 2 6 0.06 -0.10 0.14 0.02 0.01 -0.04 -0.05 -0.04 0.02 3 1 0.09 0.13 0.43 0.05 -0.02 -0.08 -0.11 0.02 0.10 4 1 0.13 -0.28 0.23 0.01 0.06 -0.05 -0.11 -0.22 -0.04 5 6 -0.05 0.06 -0.12 0.01 -0.01 -0.03 0.07 0.01 -0.06 6 6 0.01 0.00 -0.08 0.08 0.14 0.00 0.12 -0.08 -0.02 7 1 0.01 -0.01 -0.07 0.03 0.46 -0.36 0.19 -0.27 0.18 8 1 0.09 -0.01 -0.10 0.24 0.39 0.38 0.05 -0.23 -0.25 9 6 -0.01 -0.03 0.01 0.06 -0.08 -0.01 0.12 0.03 0.04 10 6 0.00 -0.04 0.01 -0.06 0.04 -0.04 0.05 0.13 0.03 11 1 -0.01 -0.03 0.01 -0.09 0.08 -0.04 0.04 0.22 0.03 12 1 0.00 -0.10 0.03 -0.03 0.22 -0.01 0.07 0.30 0.04 13 1 0.06 -0.03 0.01 -0.24 -0.03 -0.10 -0.13 0.05 -0.07 14 6 -0.10 -0.12 -0.02 -0.04 0.00 0.06 0.01 0.00 0.09 15 1 -0.30 -0.22 -0.09 -0.14 -0.01 0.06 -0.16 -0.04 0.07 16 1 0.01 -0.18 0.10 -0.10 -0.01 0.09 -0.08 -0.04 0.18 17 1 -0.04 -0.19 0.07 0.04 0.01 0.16 0.15 0.03 0.26 18 8 -0.03 0.13 -0.08 -0.09 -0.02 -0.02 -0.10 0.03 -0.03 19 8 -0.01 0.12 0.02 0.00 -0.05 0.04 0.02 0.02 0.00 20 1 -0.01 0.06 0.14 0.01 0.00 0.06 0.03 0.12 -0.05 21 8 0.09 0.00 0.04 0.05 -0.08 0.02 -0.14 -0.06 -0.08 22 1 0.13 0.09 -0.01 0.04 -0.06 0.05 -0.20 -0.34 -0.03 16 17 18 A A A Frequencies -- 537.7840 572.1191 617.8286 Red. masses -- 3.0876 2.3333 1.3021 Frc consts -- 0.5261 0.4500 0.2928 IR Inten -- 2.2547 15.3429 100.0664 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.28 0.14 0.11 0.00 -0.06 -0.05 0.04 0.05 2 6 -0.01 0.20 0.08 0.02 0.12 0.06 -0.01 -0.01 -0.01 3 1 -0.06 0.20 0.09 0.08 0.12 0.05 -0.04 0.00 0.01 4 1 -0.06 0.11 0.03 0.11 0.25 0.16 -0.04 -0.09 -0.05 5 6 0.07 0.17 -0.04 -0.11 0.07 0.01 0.04 0.00 -0.01 6 6 -0.01 0.03 -0.05 0.00 0.00 0.09 0.00 -0.01 -0.05 7 1 -0.09 -0.12 0.15 -0.04 -0.09 0.20 0.00 0.03 -0.10 8 1 0.04 -0.10 -0.26 0.01 -0.11 -0.07 0.02 0.01 -0.01 9 6 -0.08 0.00 0.03 0.12 -0.02 -0.06 -0.06 0.00 0.03 10 6 -0.03 -0.05 -0.02 0.04 0.05 0.01 -0.03 -0.04 -0.01 11 1 0.03 -0.03 -0.01 -0.07 0.01 -0.01 0.03 -0.03 -0.01 12 1 -0.05 -0.14 -0.06 0.07 0.21 0.10 -0.05 -0.12 -0.06 13 1 0.04 -0.03 -0.01 -0.09 0.02 0.00 0.04 -0.02 -0.01 14 6 0.10 -0.02 0.05 -0.14 -0.02 -0.09 0.07 0.01 0.04 15 1 -0.17 -0.16 -0.05 -0.16 -0.06 -0.12 0.02 0.00 0.04 16 1 0.32 -0.11 0.21 0.00 -0.05 -0.06 0.06 0.00 0.06 17 1 0.14 -0.17 0.12 -0.20 -0.10 -0.15 0.11 -0.01 0.08 18 8 -0.07 -0.05 -0.13 0.06 -0.02 -0.05 -0.05 0.00 0.00 19 8 0.01 -0.18 0.04 0.01 -0.09 0.05 0.00 0.00 0.04 20 1 0.05 -0.25 0.39 -0.05 0.15 -0.65 -0.06 0.36 -0.85 21 8 0.03 0.02 0.00 0.00 -0.05 0.02 0.02 0.03 0.03 22 1 0.02 0.13 0.03 0.03 -0.17 -0.05 0.12 0.04 -0.14 19 20 21 A A A Frequencies -- 759.6008 819.5484 886.4953 Red. masses -- 4.3840 3.8386 1.9314 Frc consts -- 1.4903 1.5190 0.8943 IR Inten -- 3.6032 6.3229 3.2115 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.20 -0.13 0.00 0.05 0.05 0.08 -0.24 -0.23 2 6 0.00 -0.15 -0.10 0.01 0.05 0.03 -0.05 -0.10 -0.04 3 1 0.02 -0.17 -0.12 0.00 0.09 0.08 0.09 -0.18 -0.15 4 1 0.02 -0.15 -0.10 0.01 -0.01 0.03 0.07 0.16 0.08 5 6 0.03 0.02 -0.05 0.04 0.00 -0.02 -0.07 0.06 0.04 6 6 -0.09 0.05 0.39 0.28 -0.02 0.11 0.06 0.19 -0.08 7 1 -0.13 -0.04 0.50 0.41 -0.11 0.19 0.03 -0.21 0.41 8 1 -0.13 -0.07 0.21 0.35 -0.08 0.01 0.02 -0.14 -0.60 9 6 0.02 0.00 -0.05 0.01 0.02 0.06 0.01 0.00 0.02 10 6 -0.05 -0.06 -0.06 -0.15 -0.18 -0.12 -0.01 -0.05 -0.02 11 1 -0.16 -0.15 -0.07 -0.15 -0.18 -0.11 -0.06 0.02 -0.02 12 1 -0.03 0.00 0.03 -0.14 -0.19 -0.12 0.01 0.08 0.02 13 1 -0.10 -0.06 -0.01 -0.19 -0.21 -0.14 -0.14 -0.11 -0.09 14 6 0.11 0.03 0.05 -0.12 -0.02 -0.08 0.03 0.01 0.05 15 1 -0.10 -0.03 0.03 -0.23 0.00 -0.05 0.15 0.01 0.03 16 1 0.08 -0.03 0.16 -0.28 -0.02 -0.07 0.14 0.02 0.02 17 1 0.27 0.00 0.24 -0.01 0.04 0.05 -0.09 0.00 -0.09 18 8 0.00 0.08 -0.22 0.02 -0.03 0.09 -0.01 -0.02 0.04 19 8 0.00 0.01 0.04 0.00 -0.01 -0.02 0.00 0.00 0.00 20 1 -0.01 0.00 -0.03 0.00 -0.03 0.02 0.00 0.02 -0.02 21 8 -0.01 0.04 -0.01 -0.05 0.19 -0.04 0.02 -0.03 0.02 22 1 -0.04 0.04 0.04 -0.07 0.09 -0.03 0.05 0.04 -0.01 22 23 24 A A A Frequencies -- 901.3089 943.2639 971.3520 Red. masses -- 2.7339 1.5121 1.7979 Frc consts -- 1.3085 0.7927 0.9995 IR Inten -- 16.2937 0.6499 2.6575 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.23 -0.06 -0.08 0.50 0.19 0.01 -0.19 -0.09 2 6 -0.03 0.03 0.13 0.08 -0.08 0.04 -0.03 -0.06 -0.05 3 1 0.05 -0.29 -0.29 -0.14 -0.38 -0.31 0.00 -0.03 -0.01 4 1 0.01 0.51 0.15 -0.16 -0.08 -0.25 0.00 -0.07 -0.02 5 6 -0.07 -0.14 0.11 0.08 0.01 0.06 -0.10 0.09 0.02 6 6 0.09 -0.06 -0.05 -0.01 0.03 -0.01 0.05 -0.12 -0.01 7 1 0.15 -0.02 -0.12 -0.04 -0.02 0.06 0.04 0.08 -0.24 8 1 0.09 0.00 0.04 -0.07 0.00 -0.07 0.30 0.03 0.22 9 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 -0.02 0.00 10 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.02 0.02 0.01 0.00 -0.02 0.00 12 1 -0.02 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 -0.01 0.01 13 1 -0.03 -0.04 -0.04 0.00 -0.01 -0.02 0.02 0.02 0.02 14 6 0.02 -0.06 0.08 -0.09 0.06 -0.05 0.00 0.10 0.09 15 1 0.42 0.08 0.16 -0.31 -0.14 -0.22 0.04 -0.13 -0.13 16 1 -0.05 0.05 -0.14 0.22 -0.05 0.12 0.63 0.00 0.21 17 1 -0.16 0.06 -0.16 -0.17 -0.18 -0.10 -0.30 -0.22 -0.23 18 8 -0.02 0.05 -0.21 0.00 -0.03 -0.02 0.02 0.03 0.01 19 8 0.00 0.06 0.05 0.00 0.04 0.02 0.00 -0.04 -0.01 20 1 0.00 0.04 0.04 -0.01 0.01 -0.01 0.01 -0.03 0.03 21 8 -0.01 0.04 -0.01 0.01 -0.01 0.00 -0.02 0.06 -0.02 22 1 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.05 -0.06 0.00 25 26 27 A A A Frequencies -- 998.9811 1017.9639 1025.7209 Red. masses -- 1.5028 1.3899 4.3278 Frc consts -- 0.8836 0.8486 2.6827 IR Inten -- 6.6056 0.1863 2.7503 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.02 -0.06 0.07 -0.12 -0.17 -0.04 0.17 0.13 2 6 -0.02 -0.02 0.01 -0.05 -0.02 0.02 0.06 -0.04 0.01 3 1 0.03 -0.07 -0.06 0.09 -0.10 -0.10 -0.08 -0.13 -0.07 4 1 0.02 0.10 0.04 0.05 0.26 0.13 -0.07 -0.18 -0.14 5 6 0.00 0.01 0.01 -0.01 0.02 0.00 0.04 -0.03 0.04 6 6 0.07 0.00 0.02 0.02 -0.02 0.01 0.02 0.04 0.03 7 1 0.07 -0.03 0.06 -0.09 0.02 -0.01 -0.01 -0.04 0.13 8 1 0.18 -0.02 -0.02 0.06 0.00 0.03 -0.06 -0.01 -0.06 9 6 -0.06 0.04 0.00 0.03 -0.01 -0.07 0.03 0.01 -0.06 10 6 -0.05 0.12 -0.08 -0.08 0.02 0.09 -0.08 0.02 0.06 11 1 -0.10 -0.44 -0.09 0.44 0.30 0.16 0.33 0.18 0.11 12 1 -0.09 -0.34 0.07 -0.18 -0.29 -0.39 -0.17 -0.28 -0.32 13 1 0.41 0.41 0.43 0.18 -0.01 -0.16 0.17 0.02 -0.10 14 6 0.00 0.00 -0.01 0.03 0.03 -0.05 -0.05 -0.06 0.03 15 1 -0.06 0.00 -0.01 -0.25 -0.03 -0.06 0.26 0.06 0.10 16 1 -0.02 -0.01 0.02 -0.03 -0.04 0.11 -0.12 0.04 -0.16 17 1 0.04 0.00 0.04 0.20 -0.02 0.17 -0.18 0.06 -0.15 18 8 0.00 0.00 0.01 0.01 -0.04 0.01 -0.02 0.34 0.06 19 8 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 -0.26 -0.11 20 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.07 0.11 -0.03 21 8 0.01 -0.08 0.01 0.00 0.00 0.00 0.01 -0.03 0.01 22 1 0.01 -0.11 0.01 0.00 0.01 0.00 0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1038.6615 1132.1540 1166.6928 Red. masses -- 1.6420 1.5721 1.5235 Frc consts -- 1.0437 1.1873 1.2218 IR Inten -- 0.1643 2.6336 67.2908 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.02 -0.17 0.01 0.06 -0.02 -0.02 -0.04 0.02 2 6 -0.05 -0.05 0.08 0.01 -0.04 0.01 0.00 0.02 -0.01 3 1 0.09 -0.27 -0.23 0.00 -0.14 -0.11 -0.01 0.09 0.07 4 1 0.03 0.40 0.14 -0.04 -0.01 -0.06 0.02 -0.03 0.02 5 6 0.00 -0.01 0.00 0.04 0.11 -0.01 -0.02 -0.06 0.02 6 6 -0.02 -0.04 -0.04 0.01 -0.02 0.02 0.08 0.00 0.04 7 1 -0.09 0.04 -0.11 -0.47 0.05 0.09 0.33 -0.07 0.03 8 1 -0.01 0.02 0.06 0.62 -0.06 -0.06 -0.01 -0.01 0.03 9 6 -0.03 -0.02 0.04 -0.05 -0.12 -0.03 -0.11 -0.01 -0.08 10 6 0.07 -0.02 -0.03 0.05 0.05 0.03 0.05 0.02 0.04 11 1 -0.23 -0.09 -0.07 0.03 0.07 0.03 0.00 0.13 0.03 12 1 0.14 0.25 0.24 0.07 0.11 0.08 0.07 0.17 0.03 13 1 -0.15 -0.04 0.05 0.07 0.07 0.07 0.00 0.00 0.01 14 6 0.05 0.03 -0.08 -0.02 -0.08 0.00 0.00 0.03 0.00 15 1 -0.35 -0.03 -0.08 0.18 0.09 0.13 -0.08 -0.04 -0.06 16 1 -0.08 -0.06 0.14 -0.24 0.03 -0.19 0.10 -0.02 0.09 17 1 0.33 -0.02 0.27 -0.04 0.13 -0.05 0.00 -0.07 0.02 18 8 0.01 0.09 0.05 -0.01 -0.02 0.00 0.00 0.01 -0.01 19 8 0.00 -0.07 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.01 0.02 -0.01 -0.01 -0.02 -0.04 0.00 0.01 -0.05 21 8 -0.01 0.03 -0.01 -0.03 0.05 -0.02 -0.03 -0.08 -0.01 22 1 -0.01 0.04 -0.01 -0.01 0.28 -0.03 0.08 0.85 -0.05 31 32 33 A A A Frequencies -- 1213.8472 1246.4035 1288.2481 Red. masses -- 2.2401 2.5218 2.9605 Frc consts -- 1.9447 2.3082 2.8948 IR Inten -- 25.6127 47.1545 75.2454 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.43 -0.19 -0.13 -0.08 0.26 0.04 -0.13 -0.08 2 6 -0.10 0.02 -0.07 0.08 0.03 -0.09 0.01 -0.06 -0.02 3 1 0.20 0.19 0.12 -0.21 0.16 0.14 -0.03 -0.19 -0.16 4 1 0.16 0.00 0.24 -0.01 -0.41 -0.15 -0.06 -0.14 -0.11 5 6 0.23 -0.03 0.15 -0.18 -0.05 0.24 -0.01 0.29 0.12 6 6 0.05 -0.01 -0.04 0.05 0.02 -0.06 0.07 -0.11 -0.03 7 1 -0.47 0.01 0.10 -0.29 -0.02 0.09 0.15 0.02 -0.18 8 1 -0.30 0.07 0.09 0.21 0.00 -0.09 -0.42 0.14 0.34 9 6 -0.01 -0.03 0.04 0.00 -0.04 0.01 -0.01 0.18 0.00 10 6 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.05 0.00 11 1 -0.01 -0.02 -0.01 0.03 0.01 0.01 -0.11 -0.01 -0.02 12 1 0.02 0.01 0.05 0.01 0.00 0.04 0.00 0.01 -0.07 13 1 0.01 0.03 0.05 0.02 0.03 0.04 -0.13 -0.12 -0.11 14 6 -0.08 0.03 -0.01 0.07 0.01 -0.09 0.01 -0.10 -0.03 15 1 -0.15 -0.10 -0.13 -0.28 0.07 0.03 -0.02 0.15 0.21 16 1 -0.02 0.01 -0.02 -0.19 -0.10 0.19 -0.30 0.00 -0.16 17 1 -0.24 -0.11 -0.18 0.32 -0.02 0.24 0.04 0.25 -0.03 18 8 -0.02 0.02 -0.05 0.01 0.02 -0.06 0.00 -0.02 -0.03 19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 20 1 0.00 0.02 -0.02 0.01 0.03 0.06 0.00 -0.01 0.01 21 8 0.00 0.02 -0.01 0.00 0.04 -0.01 0.00 -0.09 0.02 22 1 0.00 0.02 -0.01 -0.02 -0.15 0.00 0.04 0.15 0.00 34 35 36 A A A Frequencies -- 1321.0592 1369.7719 1405.8620 Red. masses -- 1.6546 1.4983 1.3329 Frc consts -- 1.7013 1.6563 1.5522 IR Inten -- 3.9616 37.0056 19.6421 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.12 -0.03 0.07 -0.21 -0.09 0.09 -0.22 -0.04 2 6 -0.03 0.02 -0.01 -0.01 0.03 0.01 0.01 0.07 0.04 3 1 0.08 0.01 -0.02 0.04 -0.12 -0.17 -0.07 -0.16 -0.22 4 1 0.06 -0.07 0.09 -0.04 -0.20 -0.03 -0.10 -0.21 -0.09 5 6 0.08 -0.03 0.07 0.04 0.05 0.07 -0.03 -0.03 -0.04 6 6 -0.10 -0.01 0.02 -0.08 0.03 0.01 0.01 0.00 0.00 7 1 0.29 0.00 -0.11 0.71 -0.02 -0.20 -0.15 0.03 0.02 8 1 0.79 -0.10 -0.13 -0.11 -0.06 -0.13 0.03 -0.01 -0.01 9 6 -0.05 0.15 -0.06 0.01 -0.14 0.00 0.02 0.02 0.01 10 6 0.03 -0.04 0.02 -0.03 0.01 -0.03 0.01 0.02 0.01 11 1 -0.12 0.09 -0.01 0.24 0.07 0.03 -0.08 -0.12 -0.01 12 1 0.01 0.06 -0.10 0.03 0.10 0.21 -0.02 -0.10 -0.07 13 1 -0.14 -0.10 -0.07 0.18 0.12 0.15 -0.08 -0.05 -0.10 14 6 -0.01 0.01 -0.02 0.01 -0.02 -0.01 0.11 0.02 0.07 15 1 -0.06 -0.03 -0.05 -0.13 0.01 0.02 -0.41 -0.26 -0.16 16 1 -0.04 0.00 0.01 -0.11 0.01 -0.05 -0.40 0.17 -0.19 17 1 -0.02 -0.05 -0.01 -0.03 0.08 -0.06 -0.26 -0.09 -0.34 18 8 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.09 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 21 8 0.03 -0.04 0.02 0.00 0.05 -0.01 -0.01 -0.01 0.00 22 1 0.00 -0.26 0.03 -0.02 -0.05 0.00 0.01 0.08 0.00 37 38 39 A A A Frequencies -- 1412.6880 1422.3295 1435.0791 Red. masses -- 1.3509 1.3056 1.9753 Frc consts -- 1.5884 1.5562 2.3968 IR Inten -- 4.2925 3.2201 52.1366 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.04 -0.01 -0.14 0.40 0.09 -0.06 0.10 0.06 2 6 0.01 -0.01 0.01 0.00 -0.11 -0.06 0.00 -0.03 -0.02 3 1 -0.05 0.02 0.04 0.02 0.28 0.41 -0.01 0.08 0.11 4 1 -0.03 0.08 -0.04 0.12 0.42 0.07 0.05 0.12 0.04 5 6 -0.02 0.00 -0.03 0.00 0.03 0.03 0.00 -0.01 0.01 6 6 0.06 0.00 0.00 -0.02 0.01 0.00 -0.07 -0.02 -0.01 7 1 -0.07 -0.13 0.19 0.23 -0.04 -0.03 -0.20 0.13 -0.14 8 1 -0.05 0.12 0.20 0.01 0.01 0.01 0.22 -0.09 -0.13 9 6 -0.09 0.03 -0.07 -0.01 -0.04 -0.01 0.17 0.10 0.10 10 6 -0.02 -0.09 -0.03 0.02 0.03 0.02 -0.11 -0.08 -0.10 11 1 0.17 0.49 0.02 -0.07 -0.10 0.00 0.41 0.12 0.02 12 1 0.08 0.39 0.18 -0.01 -0.07 -0.08 0.02 0.14 0.37 13 1 0.21 0.13 0.36 -0.03 -0.02 -0.08 0.19 0.09 0.19 14 6 0.03 0.01 0.03 0.06 -0.01 0.03 0.02 0.01 0.00 15 1 -0.10 -0.09 -0.06 -0.31 -0.09 -0.02 -0.07 -0.03 -0.02 16 1 -0.10 0.06 -0.08 -0.23 0.08 -0.12 -0.09 0.01 0.00 17 1 -0.08 -0.02 -0.10 -0.15 0.05 -0.23 -0.04 -0.04 -0.06 18 8 0.00 0.00 0.01 0.00 0.00 -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 1 0.00 0.02 0.01 0.00 0.01 0.01 0.01 0.07 0.02 21 8 0.03 0.00 0.02 0.00 0.02 0.00 -0.04 -0.05 -0.01 22 1 -0.02 -0.36 0.03 -0.01 -0.04 0.00 0.04 0.51 -0.04 40 41 42 A A A Frequencies -- 1470.3301 1471.5525 1474.8065 Red. masses -- 1.1270 1.0604 1.0947 Frc consts -- 1.4355 1.3530 1.4029 IR Inten -- 6.8633 30.9337 26.2984 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.15 0.00 0.07 0.16 -0.15 0.02 0.07 -0.05 2 6 0.01 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 3 1 -0.21 0.00 0.03 0.25 0.03 0.01 0.10 0.03 0.02 4 1 -0.06 0.13 -0.09 -0.05 -0.17 -0.03 -0.01 -0.06 -0.01 5 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 6 6 -0.05 0.01 -0.07 0.00 0.00 0.00 0.01 0.00 0.01 7 1 0.14 -0.40 0.37 -0.02 -0.03 0.04 -0.05 0.09 -0.09 8 1 0.19 0.31 0.42 0.00 0.03 0.04 0.00 -0.07 -0.10 9 6 0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 0.00 10 6 -0.02 0.01 0.00 -0.03 -0.01 0.03 -0.02 -0.02 0.02 11 1 0.09 -0.21 0.02 -0.02 -0.30 0.01 -0.07 -0.12 -0.01 12 1 0.00 0.06 0.05 0.02 0.42 -0.12 0.01 0.30 -0.13 13 1 0.09 -0.04 -0.19 0.44 -0.02 -0.32 0.30 0.00 -0.15 14 6 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 15 1 0.15 -0.13 -0.15 -0.03 0.05 0.05 -0.05 0.09 0.09 16 1 -0.05 0.06 -0.10 0.00 -0.03 0.06 -0.03 -0.06 0.12 17 1 0.08 -0.13 0.14 -0.02 0.00 -0.03 -0.06 -0.01 -0.08 18 8 -0.01 0.01 0.00 0.02 -0.02 -0.01 -0.03 0.03 0.01 19 8 0.01 0.00 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 20 1 -0.03 -0.18 -0.08 0.07 0.46 0.17 -0.11 -0.75 -0.27 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.08 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 43 44 45 A A A Frequencies -- 1485.9469 1494.4020 1496.5521 Red. masses -- 1.0751 1.0820 1.0743 Frc consts -- 1.3986 1.4237 1.4176 IR Inten -- 7.9626 5.1539 1.8430 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.23 -0.15 -0.20 -0.09 0.33 0.01 0.28 -0.09 2 6 -0.03 0.01 0.01 0.00 0.02 -0.03 -0.03 -0.01 0.00 3 1 0.38 0.02 -0.03 -0.05 -0.13 -0.18 0.41 0.02 -0.02 4 1 0.00 -0.25 0.04 0.24 -0.02 0.27 0.05 -0.26 0.08 5 6 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.03 0.03 0.02 6 6 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 0.00 -0.01 7 1 0.02 -0.23 0.24 0.01 -0.08 0.08 0.05 -0.02 -0.01 8 1 0.11 0.18 0.24 0.04 0.06 0.08 -0.03 0.02 0.02 9 6 0.02 0.00 0.00 0.04 -0.01 0.03 0.03 -0.02 0.02 10 6 0.01 0.01 -0.02 0.00 -0.02 0.01 0.01 -0.01 0.00 11 1 0.03 0.10 0.00 -0.31 0.12 -0.05 -0.23 0.19 -0.04 12 1 -0.01 -0.21 0.07 -0.04 0.12 -0.34 -0.04 -0.05 -0.23 13 1 -0.20 0.01 0.13 0.20 0.08 0.14 0.01 0.07 0.22 14 6 0.02 -0.02 -0.02 -0.01 -0.03 0.01 0.00 0.03 0.01 15 1 -0.20 0.26 0.28 -0.21 -0.04 0.01 0.27 -0.23 -0.27 16 1 0.07 -0.14 0.26 0.27 0.07 -0.20 -0.23 0.10 -0.14 17 1 -0.13 0.15 -0.22 0.04 0.38 0.00 0.11 -0.33 0.20 18 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.01 -0.06 -0.03 0.00 0.02 0.00 -0.01 -0.06 -0.02 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 22 1 0.00 0.06 -0.01 0.00 0.08 -0.01 0.00 0.07 -0.01 46 47 48 A A A Frequencies -- 1501.0875 1521.4646 2970.2031 Red. masses -- 1.0848 1.0600 1.0529 Frc consts -- 1.4402 1.4457 5.4730 IR Inten -- 3.8997 8.7628 39.8965 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.18 0.14 -0.25 -0.05 0.40 -0.01 0.00 0.00 2 6 -0.02 0.00 -0.02 0.00 0.01 -0.03 0.00 0.00 0.00 3 1 0.29 -0.05 -0.11 -0.03 -0.15 -0.21 0.00 0.00 0.00 4 1 0.19 -0.20 0.24 0.31 0.01 0.35 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 6 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.02 0.00 0.04 -0.03 0.02 0.00 0.01 0.01 8 1 -0.01 -0.01 0.00 -0.04 0.03 0.05 0.00 -0.02 0.01 9 6 -0.04 0.02 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 10 6 -0.01 0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.06 11 1 0.37 -0.20 0.06 0.07 -0.06 0.01 -0.16 -0.02 0.92 12 1 0.05 -0.04 0.38 0.01 0.04 0.06 0.29 -0.04 -0.07 13 1 -0.12 -0.10 -0.23 0.02 -0.02 -0.07 -0.04 0.18 -0.08 14 6 -0.01 -0.01 0.02 0.02 0.02 -0.02 0.00 0.00 0.00 15 1 -0.06 -0.19 -0.16 0.17 0.14 0.10 0.00 0.00 0.00 16 1 0.16 0.14 -0.30 -0.31 -0.12 0.32 0.00 0.00 0.00 17 1 0.11 0.20 0.12 -0.12 -0.39 -0.11 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.12 -0.04 0.01 0.05 0.02 0.00 0.00 0.00 21 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.09 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3034.6882 3052.0355 3055.1912 Red. masses -- 1.0862 1.0520 1.0429 Frc consts -- 5.8937 5.7737 5.7353 IR Inten -- 33.7264 5.1951 28.1529 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.12 -0.01 -0.07 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 -0.16 0.13 4 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.14 0.00 -0.12 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 0.01 -0.01 0.05 0.01 0.00 0.04 7 1 0.00 0.01 0.01 -0.11 -0.43 -0.35 -0.08 -0.29 -0.24 8 1 0.00 -0.01 0.00 0.00 0.49 -0.30 0.00 0.31 -0.19 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.01 -0.31 0.00 0.00 0.02 0.00 0.00 0.01 12 1 0.91 -0.14 -0.13 0.01 0.00 0.00 0.02 0.00 0.00 13 1 -0.06 0.17 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.03 -0.01 0.02 15 1 0.00 0.00 0.00 0.03 -0.28 0.28 -0.04 0.37 -0.37 16 1 0.00 0.00 0.00 0.01 0.24 0.11 -0.01 -0.33 -0.15 17 1 0.00 0.00 0.00 0.24 -0.03 -0.21 -0.35 0.04 0.30 18 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3063.2680 3101.5534 3127.8575 Red. masses -- 1.0370 1.1030 1.1019 Frc consts -- 5.7335 6.2513 6.3519 IR Inten -- 18.2718 11.7678 10.8982 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 0.04 0.24 0.02 0.00 0.01 0.00 0.00 -0.01 2 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.01 0.01 -0.02 3 1 -0.05 0.46 -0.38 0.00 -0.02 0.02 0.02 -0.14 0.11 4 1 -0.44 0.01 0.36 -0.03 0.00 0.02 -0.15 0.01 0.12 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 -0.01 -0.09 -0.01 0.00 0.00 0.00 7 1 -0.03 -0.12 -0.10 0.14 0.52 0.44 0.00 0.01 0.01 8 1 0.00 0.11 -0.07 0.00 0.59 -0.38 0.00 0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.01 -0.04 0.02 0.00 -0.01 0.00 14 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.05 0.07 15 1 -0.01 0.11 -0.11 0.00 -0.01 0.01 -0.06 0.48 -0.48 16 1 -0.01 -0.10 -0.05 0.00 -0.04 -0.02 0.00 0.15 0.09 17 1 -0.10 0.01 0.09 -0.01 0.00 0.01 0.50 -0.08 -0.42 18 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3133.1382 3138.0181 3149.5644 Red. masses -- 1.0941 1.1021 1.1019 Frc consts -- 6.3281 6.3940 6.4402 IR Inten -- 13.1160 27.4092 13.2857 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 -0.03 -0.02 -0.01 0.00 0.24 0.03 0.15 2 6 0.01 0.00 0.00 -0.04 -0.04 0.07 -0.03 0.01 -0.01 3 1 0.00 -0.02 0.02 -0.06 0.51 -0.41 0.01 -0.10 0.08 4 1 -0.06 0.00 0.05 0.53 -0.02 -0.43 0.07 0.00 -0.06 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 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.01 0.01 0.02 0.02 0.00 0.02 0.02 8 1 0.00 0.03 -0.02 0.00 0.04 -0.03 0.00 0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.08 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.01 -0.11 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.22 0.02 0.04 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.22 0.88 -0.32 -0.02 0.06 -0.02 -0.01 0.03 -0.01 14 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.02 -0.07 -0.04 15 1 0.00 -0.01 0.01 -0.02 0.14 -0.14 -0.01 0.12 -0.14 16 1 0.00 -0.01 -0.01 0.00 0.06 0.03 0.04 0.74 0.35 17 1 0.00 0.00 0.00 0.13 -0.02 -0.10 -0.32 0.03 0.27 18 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3151.0246 3709.6924 3900.4040 Red. masses -- 1.1014 1.0677 1.0663 Frc consts -- 6.4431 8.6568 9.5575 IR Inten -- 18.2560 158.0907 52.4420 Atom AN X Y Z X Y Z X Y Z 1 1 0.70 0.08 0.42 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.25 0.20 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.25 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.25 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.12 -0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.06 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.98 -0.15 -0.13 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.03 22 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.85 0.08 -0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 835.121841347.615971720.78580 X 0.99950 -0.00688 0.03078 Y 0.00588 0.99945 0.03253 Z -0.03098 -0.03233 0.99900 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10371 0.06427 0.05033 Rotational constants (GHZ): 2.16105 1.33921 1.04879 Zero-point vibrational energy 496632.5 (Joules/Mol) 118.69801 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.90 196.85 234.76 280.72 287.85 (Kelvin) 312.18 345.27 373.25 418.17 433.13 508.87 515.50 552.11 587.65 667.89 773.75 823.15 888.92 1092.89 1179.15 1275.47 1296.78 1357.14 1397.56 1437.31 1464.62 1475.78 1494.40 1628.92 1678.61 1746.45 1793.29 1853.50 1900.71 1970.79 2022.72 2032.54 2046.41 2064.76 2115.47 2117.23 2121.91 2137.94 2150.11 2153.20 2159.73 2189.05 4273.45 4366.23 4391.19 4395.73 4407.35 4462.44 4500.28 4507.88 4514.90 4531.52 4533.62 5337.41 5611.80 Zero-point correction= 0.189157 (Hartree/Particle) Thermal correction to Energy= 0.200378 Thermal correction to Enthalpy= 0.201322 Thermal correction to Gibbs Free Energy= 0.152881 Sum of electronic and zero-point Energies= -461.847559 Sum of electronic and thermal Energies= -461.836338 Sum of electronic and thermal Enthalpies= -461.835394 Sum of electronic and thermal Free Energies= -461.883835 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.739 41.714 101.952 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.050 Vibrational 123.961 35.752 30.954 Vibration 1 0.596 1.977 4.764 Vibration 2 0.614 1.917 2.848 Vibration 3 0.623 1.888 2.513 Vibration 4 0.636 1.847 2.179 Vibration 5 0.638 1.840 2.133 Vibration 6 0.646 1.815 1.984 Vibration 7 0.657 1.779 1.803 Vibration 8 0.668 1.747 1.666 Vibration 9 0.687 1.691 1.470 Vibration 10 0.693 1.672 1.411 Vibration 11 0.730 1.568 1.150 Vibration 12 0.733 1.558 1.130 Vibration 13 0.753 1.505 1.024 Vibration 14 0.773 1.452 0.932 Vibration 15 0.822 1.329 0.754 Vibration 16 0.893 1.166 0.570 Vibration 17 0.928 1.092 0.500 Vibration 18 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.478167D-70 -70.320421 -161.918753 Total V=0 0.484977D+17 16.685721 38.420293 Vib (Bot) 0.795290D-84 -84.099475 -193.646197 Vib (Bot) 1 0.402430D+01 0.604690 1.392350 Vib (Bot) 2 0.148744D+01 0.172439 0.397055 Vib (Bot) 3 0.123780D+01 0.092652 0.213339 Vib (Bot) 4 0.102386D+01 0.010240 0.023580 Vib (Bot) 5 0.996637D+00 -0.001463 -0.003369 Vib (Bot) 6 0.912797D+00 -0.039626 -0.091241 Vib (Bot) 7 0.817095D+00 -0.087728 -0.202000 Vib (Bot) 8 0.748928D+00 -0.125560 -0.289112 Vib (Bot) 9 0.657730D+00 -0.181952 -0.418961 Vib (Bot) 10 0.631368D+00 -0.199717 -0.459866 Vib (Bot) 11 0.520406D+00 -0.283657 -0.653145 Vib (Bot) 12 0.512147D+00 -0.290605 -0.669143 Vib (Bot) 13 0.469938D+00 -0.327959 -0.755153 Vib (Bot) 14 0.433674D+00 -0.362837 -0.835463 Vib (Bot) 15 0.365129D+00 -0.437553 -1.007503 Vib (Bot) 16 0.295224D+00 -0.529848 -1.220021 Vib (Bot) 17 0.268446D+00 -0.571143 -1.315105 Vib (Bot) 18 0.237243D+00 -0.624806 -1.438669 Vib (V=0) 0.806617D+03 2.906668 6.692849 Vib (V=0) 1 0.455524D+01 0.658511 1.516278 Vib (V=0) 2 0.206923D+01 0.315808 0.727175 Vib (V=0) 3 0.183498D+01 0.263630 0.607031 Vib (V=0) 4 0.163942D+01 0.214691 0.494345 Vib (V=0) 5 0.161503D+01 0.208180 0.479352 Vib (V=0) 6 0.154077D+01 0.187737 0.432281 Vib (V=0) 7 0.145794D+01 0.163739 0.377023 Vib (V=0) 8 0.140050D+01 0.146282 0.336827 Vib (V=0) 9 0.132620D+01 0.122609 0.282319 Vib (V=0) 10 0.130537D+01 0.115735 0.266489 Vib (V=0) 11 0.122168D+01 0.086958 0.200227 Vib (V=0) 12 0.121575D+01 0.084843 0.195359 Vib (V=0) 13 0.118618D+01 0.074150 0.170738 Vib (V=0) 14 0.116187D+01 0.065158 0.150031 Vib (V=0) 15 0.111913D+01 0.048880 0.112550 Vib (V=0) 16 0.108065D+01 0.033686 0.077565 Vib (V=0) 17 0.106751D+01 0.028370 0.065325 Vib (V=0) 18 0.105343D+01 0.022606 0.052051 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.498159D+06 5.697368 13.118674 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002163 0.000001023 -0.000000570 2 6 -0.000004353 0.000003734 0.000006128 3 1 0.000001156 -0.000000723 0.000000401 4 1 -0.000000034 0.000001176 -0.000000644 5 6 0.000003091 0.000002175 -0.000012952 6 6 -0.000009574 -0.000002897 0.000011220 7 1 0.000002842 -0.000002728 0.000000234 8 1 0.000000467 -0.000002318 -0.000002048 9 6 -0.000001569 0.000008896 -0.000015903 10 6 0.000010483 0.000003681 0.000010395 11 1 -0.000003372 -0.000000225 -0.000001653 12 1 -0.000003753 -0.000001111 0.000000052 13 1 0.000001924 0.000000110 -0.000000543 14 6 0.000000110 -0.000004328 -0.000000015 15 1 0.000001651 -0.000000125 0.000001592 16 1 -0.000002617 0.000001049 -0.000001568 17 1 -0.000000275 -0.000000782 -0.000001192 18 8 0.000000472 0.000009745 0.000006253 19 8 0.000006596 -0.000005173 -0.000007211 20 1 -0.000006619 -0.000000659 0.000004204 21 8 0.000007668 -0.000009631 -0.000000478 22 1 -0.000002131 -0.000000889 0.000004296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015903 RMS 0.000004990 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012168 RMS 0.000003174 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 --- 0.00171 0.00189 0.00279 0.00419 0.00491 Eigenvalues --- 0.00617 0.01078 0.02385 0.03637 0.04098 Eigenvalues --- 0.04388 0.04434 0.04518 0.04610 0.04684 Eigenvalues --- 0.05612 0.05741 0.05970 0.06961 0.07551 Eigenvalues --- 0.08071 0.11345 0.12067 0.12178 0.12517 Eigenvalues --- 0.12920 0.13274 0.14054 0.14259 0.14796 Eigenvalues --- 0.15029 0.16518 0.17635 0.18899 0.20558 Eigenvalues --- 0.20898 0.21680 0.25413 0.27124 0.27283 Eigenvalues --- 0.28895 0.31180 0.31923 0.32194 0.33421 Eigenvalues --- 0.33749 0.34001 0.34176 0.34235 0.34300 Eigenvalues --- 0.34550 0.34668 0.34952 0.35227 0.35463 Eigenvalues --- 0.39559 0.43715 0.47287 0.49666 0.54827 Angle between quadratic step and forces= 74.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032231 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05605 0.00000 0.00000 0.00001 0.00001 2.05606 R2 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R4 2.87755 -0.00001 0.00000 -0.00003 -0.00003 2.87752 R5 2.94050 0.00000 0.00000 0.00003 0.00003 2.94052 R6 2.87780 0.00000 0.00000 -0.00001 -0.00001 2.87780 R7 2.70318 0.00000 0.00000 -0.00001 -0.00001 2.70318 R8 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R9 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R10 2.80320 -0.00001 0.00000 -0.00003 -0.00003 2.80316 R11 2.80312 -0.00001 0.00000 -0.00004 -0.00004 2.80308 R12 2.60944 -0.00001 0.00000 -0.00005 -0.00005 2.60939 R13 2.07733 0.00000 0.00000 0.00001 0.00001 2.07733 R14 2.06948 0.00000 0.00000 0.00002 0.00002 2.06950 R15 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R16 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R17 2.05610 0.00000 0.00000 0.00000 0.00000 2.05610 R18 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R19 2.68745 -0.00001 0.00000 -0.00003 -0.00003 2.68742 R20 1.83159 0.00001 0.00000 0.00001 0.00001 1.83160 R21 1.80990 0.00000 0.00000 0.00000 0.00000 1.80990 A1 1.89736 0.00000 0.00000 0.00002 0.00002 1.89738 A2 1.88922 0.00000 0.00000 0.00000 0.00000 1.88923 A3 1.94559 0.00000 0.00000 -0.00001 -0.00001 1.94558 A4 1.89317 0.00000 0.00000 -0.00001 -0.00001 1.89316 A5 1.91687 0.00000 0.00000 0.00000 0.00000 1.91686 A6 1.92058 0.00000 0.00000 0.00000 0.00000 1.92058 A7 1.95243 -0.00001 0.00000 -0.00007 -0.00007 1.95235 A8 1.93324 0.00000 0.00000 0.00004 0.00004 1.93328 A9 1.79052 0.00000 0.00000 0.00002 0.00002 1.79053 A10 1.91564 0.00000 0.00000 -0.00001 -0.00001 1.91563 A11 1.93641 0.00000 0.00000 0.00003 0.00003 1.93644 A12 1.93300 0.00000 0.00000 -0.00001 -0.00001 1.93300 A13 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A14 1.87231 0.00000 0.00000 -0.00003 -0.00003 1.87228 A15 2.03854 -0.00001 0.00000 -0.00005 -0.00005 2.03849 A16 1.86445 0.00000 0.00000 0.00002 0.00002 1.86446 A17 1.88840 0.00001 0.00000 0.00008 0.00008 1.88848 A18 1.90801 0.00000 0.00000 -0.00001 -0.00001 1.90799 A19 2.19151 -0.00001 0.00000 0.00002 0.00002 2.19153 A20 1.97722 0.00000 0.00000 0.00005 0.00005 1.97727 A21 2.03897 0.00001 0.00000 0.00008 0.00008 2.03905 A22 1.96006 0.00000 0.00000 0.00004 0.00004 1.96009 A23 1.94384 0.00000 0.00000 0.00005 0.00005 1.94388 A24 1.92894 0.00000 0.00000 -0.00002 -0.00002 1.92892 A25 1.87095 0.00000 0.00000 -0.00005 -0.00005 1.87090 A26 1.87803 0.00000 0.00000 -0.00001 -0.00001 1.87801 A27 1.87847 0.00000 0.00000 0.00000 0.00000 1.87846 A28 1.92402 0.00000 0.00000 0.00004 0.00004 1.92406 A29 1.92818 -0.00001 0.00000 -0.00006 -0.00006 1.92812 A30 1.92364 0.00000 0.00000 0.00001 0.00001 1.92365 A31 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A32 1.89561 0.00000 0.00000 0.00001 0.00001 1.89561 A33 1.89587 0.00000 0.00000 0.00001 0.00001 1.89588 A34 1.92239 0.00000 0.00000 0.00003 0.00003 1.92242 A35 1.75871 0.00000 0.00000 -0.00001 -0.00001 1.75870 A36 1.92127 0.00000 0.00000 0.00001 0.00001 1.92128 D1 1.04050 0.00000 0.00000 -0.00018 -0.00018 1.04031 D2 -3.09939 0.00000 0.00000 -0.00022 -0.00022 -3.09960 D3 -1.03592 0.00000 0.00000 -0.00020 -0.00020 -1.03612 D4 -1.06351 0.00000 0.00000 -0.00020 -0.00020 -1.06370 D5 1.07980 0.00000 0.00000 -0.00023 -0.00023 1.07957 D6 -3.13993 0.00000 0.00000 -0.00021 -0.00021 -3.14013 D7 3.13676 0.00000 0.00000 -0.00019 -0.00019 3.13657 D8 -1.00312 0.00000 0.00000 -0.00022 -0.00022 -1.00334 D9 1.06034 0.00000 0.00000 -0.00020 -0.00020 1.06014 D10 2.89949 0.00000 0.00000 0.00005 0.00005 2.89954 D11 0.89553 0.00000 0.00000 0.00004 0.00004 0.89558 D12 -1.25198 0.00000 0.00000 0.00012 0.00012 -1.25186 D13 0.74622 0.00000 0.00000 0.00005 0.00005 0.74627 D14 -1.25774 0.00000 0.00000 0.00005 0.00005 -1.25769 D15 2.87793 0.00000 0.00000 0.00012 0.00012 2.87805 D16 -1.39580 0.00000 0.00000 0.00005 0.00005 -1.39576 D17 2.88342 0.00000 0.00000 0.00004 0.00004 2.88347 D18 0.73591 0.00000 0.00000 0.00012 0.00012 0.73603 D19 -1.15552 0.00000 0.00000 -0.00024 -0.00024 -1.15576 D20 3.03217 0.00000 0.00000 -0.00022 -0.00022 3.03195 D21 0.93683 0.00000 0.00000 -0.00020 -0.00020 0.93663 D22 1.00898 0.00000 0.00000 -0.00031 -0.00031 1.00868 D23 -1.08651 0.00000 0.00000 -0.00029 -0.00029 -1.08680 D24 3.10133 0.00000 0.00000 -0.00027 -0.00027 3.10107 D25 -3.13016 0.00000 0.00000 -0.00028 -0.00028 -3.13044 D26 1.05752 0.00000 0.00000 -0.00026 -0.00026 1.05726 D27 -1.03781 0.00000 0.00000 -0.00024 -0.00024 -1.03805 D28 3.13910 0.00000 0.00000 -0.00015 -0.00015 3.13895 D29 1.05149 0.00000 0.00000 -0.00009 -0.00009 1.05140 D30 -1.08045 0.00000 0.00000 -0.00009 -0.00009 -1.08055 D31 1.29072 0.00000 0.00000 0.00063 0.00063 1.29135 D32 -1.42735 0.00000 0.00000 0.00019 0.00019 -1.42715 D33 -2.86257 0.00000 0.00000 0.00066 0.00066 -2.86192 D34 0.70254 0.00000 0.00000 0.00022 0.00022 0.70276 D35 -0.83827 0.00000 0.00000 0.00072 0.00072 -0.83755 D36 2.72685 0.00000 0.00000 0.00028 0.00028 2.72713 D37 -1.59619 0.00000 0.00000 -0.00087 -0.00087 -1.59706 D38 2.58830 0.00000 0.00000 -0.00086 -0.00086 2.58744 D39 0.50114 0.00000 0.00000 -0.00087 -0.00087 0.50027 D40 1.10863 0.00000 0.00000 -0.00042 -0.00042 1.10821 D41 -0.99006 0.00000 0.00000 -0.00042 -0.00042 -0.99048 D42 -3.07722 0.00000 0.00000 -0.00043 -0.00043 -3.07765 D43 2.98044 0.00000 0.00000 0.00054 0.00054 2.98098 D44 0.22284 0.00000 0.00000 0.00016 0.00016 0.22300 D45 -1.59415 0.00001 0.00000 0.00004 0.00004 -1.59412 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001408 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-1.036107D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.556 -DE/DX = 0.0 ! ! R6 R(5,14) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,18) 1.4305 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(6,8) 1.092 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4834 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4833 -DE/DX = 0.0 ! ! R12 R(9,21) 1.3809 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0993 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0951 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0909 -DE/DX = 0.0 ! ! R17 R(14,16) 1.088 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0897 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4221 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9692 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9578 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7109 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2446 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.4742 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4706 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8284 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0412 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.8658 -DE/DX = 0.0 ! ! A8 A(2,5,14) 110.7666 -DE/DX = 0.0 ! ! A9 A(2,5,18) 102.5891 -DE/DX = 0.0 ! ! A10 A(6,5,14) 109.7583 -DE/DX = 0.0 ! ! A11 A(6,5,18) 110.9484 -DE/DX = 0.0 ! ! A12 A(14,5,18) 110.7528 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9965 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.2752 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.7999 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8249 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.1974 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3208 -DE/DX = 0.0 ! ! A19 A(6,9,10) 125.5644 -DE/DX = 0.0 ! ! A20 A(6,9,21) 113.2862 -DE/DX = 0.0 ! ! A21 A(10,9,21) 116.8243 -DE/DX = 0.0 ! ! A22 A(9,10,11) 112.3029 -DE/DX = 0.0 ! ! A23 A(9,10,12) 111.3736 -DE/DX = 0.0 ! ! A24 A(9,10,13) 110.52 -DE/DX = 0.0 ! ! A25 A(11,10,12) 107.1978 -DE/DX = 0.0 ! ! A26 A(11,10,13) 107.6031 -DE/DX = 0.0 ! ! A27 A(12,10,13) 107.6282 -DE/DX = 0.0 ! ! A28 A(5,14,15) 110.2383 -DE/DX = 0.0 ! ! A29 A(5,14,16) 110.4767 -DE/DX = 0.0 ! ! A30 A(5,14,17) 110.2164 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.6214 -DE/DX = 0.0 ! ! A32 A(15,14,17) 108.6102 -DE/DX = 0.0 ! ! A33 A(16,14,17) 108.6254 -DE/DX = 0.0 ! ! A34 A(5,18,19) 110.1446 -DE/DX = 0.0 ! ! A35 A(18,19,20) 100.7666 -DE/DX = 0.0 ! ! A36 A(9,21,22) 110.0808 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 59.6161 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) -177.5817 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -59.354 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -60.9345 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 61.8677 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) -179.9046 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.7231 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -57.4747 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 60.753 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 166.1285 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 51.3103 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -71.7332 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) 42.755 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) -72.0632 -DE/DX = 0.0 ! ! D15 D(14,5,6,9) 164.8933 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) -79.9737 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) 165.2081 -DE/DX = 0.0 ! ! D18 D(18,5,6,9) 42.1646 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -66.2063 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) 173.7306 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 53.6765 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 57.8105 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -62.2527 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) 177.6933 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) -179.3452 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 60.5917 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -59.4624 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) 179.8571 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) 60.2458 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) -61.9055 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 73.953 -DE/DX = 0.0 ! ! D32 D(5,6,9,21) -81.7811 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) -164.0134 -DE/DX = 0.0 ! ! D34 D(7,6,9,21) 40.2525 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -48.0291 -DE/DX = 0.0 ! ! D36 D(8,6,9,21) 156.2368 -DE/DX = 0.0 ! ! D37 D(6,9,10,11) -91.4552 -DE/DX = 0.0 ! ! D38 D(6,9,10,12) 148.2987 -DE/DX = 0.0 ! ! D39 D(6,9,10,13) 28.7135 -DE/DX = 0.0 ! ! D40 D(21,9,10,11) 63.5198 -DE/DX = 0.0 ! ! D41 D(21,9,10,12) -56.7262 -DE/DX = 0.0 ! ! D42 D(21,9,10,13) -176.3115 -DE/DX = 0.0 ! ! D43 D(6,9,21,22) 170.7668 -DE/DX = 0.0 ! ! D44 D(10,9,21,22) 12.7677 -DE/DX = 0.0 ! ! D45 D(5,18,19,20) -91.3381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE234\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,0.0112492462,-1.7799548043,-1.3183092108\C,0.93471 9939,-1.6855468789,-0.7508029194\H,1.0166208195,-2.5346655359,-0.07254 9048\H,1.7695317788,-1.7203178213,-1.4496559046\C,0.9715145745,-0.3859 05445,0.0418479367\C,-0.2092283751,-0.2887415793,1.0506498856\H,0.0077 577489,0.5240504548,1.7466708385\H,-0.2139950976,-1.2117541901,1.63416 65021\C,-1.5595336482,-0.061886638,0.4799881549\C,-2.3747037245,-1.073 4739309,-0.2359091816\H,-2.2025660942,-1.055666832,-1.3214749157\H,-3. 4454951898,-0.9096206387,-0.0751315537\H,-2.13758091,-2.0749678617,0.1 186161644\C,2.2944493164,-0.2423631551,0.7823633481\H,2.3810814232,-1. 010129636,1.552471335\H,2.3610914867,0.7345722041,1.2566897257\H,3.127 875034,-0.3500166119,0.0886904413\O,0.8530422286,0.6067579715,-0.98128 87859\O,0.8669148614,1.9072265732,-0.4059139274\H,-0.0812103683,2.0548 738079,-0.2692449756\O,-1.8124478677,1.2634662026,0.1863165063\H,-2.62 96771819,1.3407983448,-0.3070954161\\Version=EM64L-G09RevD.01\State=2- A\HF=-462.0367162\S2=0.754532\S2-1=0.\S2A=0.750016\RMSD=4.749e-09\RMSF =4.990e-06\ZeroPoint=0.1891573\Thermal=0.2003777\Dipole=-1.0037026,-0. 8111007,0.2552049\DipoleDeriv=-0.0545186,-0.0419779,-0.1034261,-0.0117 993,0.0455271,-0.0063588,-0.1001007,-0.02995,0.0120592,0.024574,-0.007 692,-0.0190882,-0.0079263,-0.0671288,-0.0461378,0.0014203,-0.034222,0. 0105557,0.0748734,0.0021144,-0.0021368,0.0107715,-0.0608908,0.0586881, -0.0137416,0.1049676,-0.0208646,-0.0625979,0.0317123,0.1100908,-0.0092 004,0.0649943,-0.000326,0.0901953,-0.0373582,-0.0033596,0.4769527,-0.0 186099,0.0138393,-0.0098828,0.4832213,-0.1183426,-0.0362082,-0.2060384 ,0.413426,-0.0398578,0.0071887,0.0139835,-0.0183379,-0.0222452,-0.0410 875,0.0413086,0.018244,0.0530804,0.0028605,-0.0224293,-0.0356387,-0.02 30466,-0.019144,-0.1180413,-0.0303392,-0.0777158,-0.0039753,0.036536,0 .0061368,-0.0036415,0.0195283,-0.0742647,0.1125459,-0.0138569,0.080666 4,0.035705,0.1978442,-0.1025701,0.2054734,-0.1959165,0.8417473,-0.1064 464,0.3167215,-0.1184455,-0.0858838,0.0771646,-0.0408304,-0.0537361,0. 058094,-0.0567372,0.0507012,-0.1012128,-0.0331014,0.1642948,0.0485834, -0.0234896,0.0548016,-0.0404093,0.0233426,0.0141059,-0.0333757,-0.0531 075,-0.1684346,-0.1900175,0.0022718,-0.0032895,0.0563048,0.0520833,-0. 0207233,0.0351748,-0.0246933,0.0635104,0.0813065,0.0641527,-0.0272165, 0.0268158,-0.0685691,0.0317912,-0.0277495,0.0583555,0.0458074,-0.11657 78,-0.0019624,-0.1074845,-0.0389036,0.0122437,-0.0467037,-0.0152794,-0 .0035562,0.0182488,0.058762,-0.0081744,0.0091119,0.0252347,-0.0384236, 0.1175454,-0.0309154,0.1032077,-0.0284284,0.0558734,0.010663,0.002354, -0.0412039,-0.0405854,-0.096092,-0.0172626,-0.068286,0.029047,-0.09332 6,0.0162251,0.051046,0.0207173,0.0718053,-0.0147951,0.1130929,-0.01935 31,-0.0230443,-0.4162519,-0.0594853,-0.0154565,0.0042882,-0.2259175,0. 1357502,-0.0090369,0.2212135,-0.3995222,-0.2295635,0.0814704,0.0171222 ,0.039498,-0.478337,0.0842285,0.024404,0.0220056,-0.3025151,0.3954101, 0.0215261,-0.0487733,0.0240181,0.27519,-0.0470021,-0.0568099,-0.07279, 0.2542789,-0.5419896,0.1362151,-0.011813,0.1810086,-1.0325953,0.068476 ,-0.0865186,0.1766018,-0.3228043,0.2139599,-0.0524549,-0.0461218,-0.06 96528,0.3146835,-0.0117761,-0.0499102,-0.0066445,0.2588186\Polar=97.59 74946,-0.9514054,91.8673269,3.3518186,1.5976425,79.711314\PG=C01 [X(C6 H13O3)]\NImag=0\\0.26644902,0.01915441,0.05077232,0.13132329,0.0148040 8,0.12756941,-0.24536499,-0.01631928,-0.11828050,0.58974590,-0.0183446 7,-0.04901567,-0.01206574,0.00137570,0.50940274,-0.12023075,-0.0106490 0,-0.11987867,0.00288090,-0.05003530,0.55723620,-0.00069620,0.02252397 ,-0.01650917,-0.04749872,0.01572054,-0.01308011,0.04719018,0.00007320, 0.00300405,-0.00297029,0.01538854,-0.20796907,0.12917768,-0.01723666,0 .22698074,0.00069703,0.01190321,-0.00994258,-0.01307869,0.13244808,-0. 15286724,0.01400638,-0.14171070,0.16485834,-0.01932156,0.00042428,0.01 816839,-0.20818918,0.00491925,0.13257317,0.00289902,-0.00046518,-0.003 33880,0.22284963,-0.00134440,-0.00086163,0.00163910,0.00322988,-0.0467 8731,-0.00288915,-0.02059994,0.00138183,0.01513463,-0.00449788,0.04968 772,-0.01349412,0.00048530,0.01235899,0.13116605,-0.00472937,-0.156482 46,0.01479978,-0.00177019,-0.01203239,-0.14480190,0.00746240,0.1688879 6,-0.00037755,-0.02642008,-0.01559389,-0.08003565,-0.00410295,-0.00406 545,-0.00205356,0.00237732,0.00153302,-0.00077994,0.02336084,0.0139613 9,0.47509514,-0.00001301,-0.00151125,0.00062491,-0.00237239,-0.1502278 3,-0.05710509,-0.00039942,-0.01917500,-0.01332522,0.00036604,-0.001491 35,0.00047640,0.00330372,0.48461047,0.00080368,-0.01394524,-0.01014930 ,-0.00191579,-0.05012371,-0.11227255,0.00065593,0.02124983,0.01031153, -0.00057474,-0.01911581,-0.01269101,0.02236502,0.04885193,0.49924158,0 .00050577,-0.00017723,-0.00023632,-0.00075979,0.00354644,0.00287012,-0 .00015443,-0.00038373,0.00025286,0.00111862,-0.00120550,-0.00098318,-0 .10414269,0.00711887,0.01578774,0.43799799,-0.00024329,0.00092506,0.00 055406,0.02184599,-0.00199823,-0.01884429,0.00049978,0.00040131,-0.000 12721,0.00013286,-0.00474302,-0.00328945,0.00946001,-0.07582647,-0.012 22884,0.00839997,0.61544865,0.00015543,0.00066127,0.00029530,0.0158364 4,-0.00563911,-0.01456411,-0.00035850,0.00121272,0.00046681,-0.0004476 8,-0.00189920,-0.00138354,0.03373876,-0.00899180,-0.09728906,0.0720086 9,-0.00597647,0.49032782,0.00002202,-0.00013261,-0.00000203,-0.0038485 3,-0.00054990,0.00311543,-0.00000138,-0.00020233,-0.00017149,0.0000577 2,0.00121762,0.00103194,0.00246327,0.01910763,0.01578005,-0.05434544,- 0.03797089,-0.03635790,0.07068282,-0.00007246,-0.00000077,0.00008545,0 .00105688,0.00049693,-0.00061565,-0.00014375,0.00039918,0.00005946,-0. 00003811,-0.00009848,-0.00037399,-0.00068181,-0.00213233,-0.00141148,- 0.03700536,-0.19431994,-0.12277891,0.04200013,0.20884861,-0.00003903,0 .00020772,0.00016313,0.00323077,0.00136317,-0.00196661,0.00001681,-0.0 0011200,0.00022468,0.00017222,-0.00116461,-0.00055050,-0.00236352,-0.0 1941701,-0.01571800,-0.03460836,-0.12216346,-0.15165331,0.03648221,0.1 3644668,0.16282246,-0.00001593,0.00012723,-0.00000254,0.00098579,-0.00 054112,-0.00018206,-0.00013545,0.00053813,0.00023926,0.00002916,-0.000 09707,-0.00028527,0.00079206,-0.01917999,0.01089701,-0.04512202,-0.004 35539,-0.00167166,-0.00093014,-0.00551435,0.00434506,0.05474443,-0.000 09966,-0.00000744,0.00001266,0.00067752,0.00020857,-0.00101620,0.00024 715,0.00035338,-0.00030951,-0.00013556,0.00018015,-0.00008695,0.001752 83,-0.00041446,-0.00153546,-0.00456863,-0.23509217,0.11847760,0.000474 47,-0.01803843,0.01292343,-0.00037676,0.25530187,-0.00003117,-0.000009 37,-0.00010218,-0.00099607,0.00085240,0.00044731,0.00050433,-0.0009017 4,-0.00025772,-0.00014433,-0.00008995,0.00049441,0.00028174,0.01940394 ,-0.01261413,-0.00120638,0.11727025,-0.11864409,0.00054418,-0.01705571 ,0.01230429,-0.00185669,-0.12931419,0.12808146,0.00011969,0.00028634,0 .00000207,0.00142608,-0.00047994,-0.00102360,-0.00007127,0.00033948,-0 .00014492,0.00021952,-0.00046818,-0.00047973,-0.03909449,0.00268893,0. 00135439,-0.18811543,0.00639298,-0.06405789,-0.01235915,-0.00090920,-0 .00565462,-0.00055021,0.00189039,0.00035694,0.46716903,0.00027287,-0.0 0014766,-0.00093134,0.00040649,-0.00068117,0.00148879,0.00022339,-0.00 026773,-0.00016003,-0.00064871,0.00033640,0.00008682,0.00152178,0.0020 5249,-0.00588776,0.01987035,-0.08513644,0.00986349,-0.02609198,0.00345 886,-0.01149237,0.02644994,-0.00488135,0.01053171,0.00991673,0.5475270 0,-0.00027323,-0.00024001,-0.00061693,0.00086527,0.00112834,0.00040460 ,0.00002362,0.00006801,0.00010425,-0.00016447,-0.00027089,-0.00041245, 0.00974142,-0.00353542,0.01831892,-0.07542785,0.00174426,-0.08195170,- 0.01839036,0.00352138,-0.00745463,-0.01109663,-0.00007092,-0.00443295, 0.21333029,-0.00671871,0.24228240,-0.00202717,0.00036502,-0.00020489,- 0.00056471,0.00062695,0.00162077,0.00002756,-0.00005800,-0.00004199,-0 .00039236,-0.00012218,-0.00026379,0.00146321,0.00029817,0.00001545,-0. 00897560,-0.01939713,-0.01636250,-0.00345958,0.00138108,-0.00111645,0. 00059609,-0.00001228,0.00044059,-0.12589433,-0.05729559,-0.05135135,0. 52523196,0.00044113,0.00011969,-0.00018317,0.00016827,0.00019419,-0.00 024983,0.00023996,-0.00005415,0.00015781,0.00000639,-0.00022995,-0.000 03086,0.00038551,-0.00037887,0.00177928,0.00124053,0.00742370,-0.00065 970,0.00221702,0.00004393,0.00151726,0.00001677,-0.00001301,0.00031066 ,-0.05278776,-0.14725038,-0.03853672,-0.03173897,0.55524842,0.00104034 ,-0.00064636,0.00034766,0.00046242,0.00017990,-0.00024982,-0.00032609, 0.00005747,-0.00019836,-0.00000440,0.00011411,-0.00000164,-0.00013964, -0.00041000,0.00006340,0.00012942,-0.00505132,-0.00308167,-0.00254101, -0.00025241,-0.00037378,0.00021356,-0.00060999,0.00012935,-0.06638176, -0.05341595,-0.09240543,0.00190701,-0.03411571,0.48850706,-0.00057212, 0.00048950,0.00009727,-0.00049132,-0.00012307,-0.00029831,0.00018236,- 0.00002391,0.00011426,0.00009827,0.00006511,0.00011357,-0.00009776,-0. 00015750,-0.00082430,-0.00011249,-0.00050051,0.00050512,-0.00047279,-0 .00016500,-0.00001650,0.00011520,-0.00010423,0.00011492,0.00206526,0.0 0031974,-0.02222729,-0.05017367,-0.00164454,0.03883414,0.05476546,0.00 018516,0.00027170,-0.00006458,0.00005562,-0.00023788,0.00029033,0.0000 0945,0.00001872,-0.00000426,-0.00009870,0.00002375,-0.00003150,-0.0005 9791,0.00042194,-0.00037445,0.00068526,-0.00047398,0.00054494,-0.00037 010,0.00007481,-0.00021592,-0.00022462,-0.00000796,-0.00010180,0.00020 786,-0.00042632,-0.02489548,0.00057460,-0.04659919,0.00440749,0.002832 84,0.04642035,0.00007546,0.00026416,0.00050429,-0.00040359,-0.00039176 ,-0.00050405,0.00015971,-0.00004514,0.00006986,0.00027694,0.00009168,0 .00025236,-0.00036800,0.00009045,-0.00122796,0.00138457,-0.00097006,0. 00055646,-0.00062642,-0.00017463,-0.00012272,0.00007660,0.00020198,-0. 00007238,-0.00716838,-0.00386470,-0.01969739,0.04493704,0.01264419,-0. 27639171,-0.04346631,-0.00511954,0.30833387,-0.00022399,-0.00000267,-0 .00017785,0.00022397,0.00007422,0.00039068,0.00000691,-0.00002126,-0.0 0002193,-0.00013204,0.00002626,-0.00002091,-0.00013058,0.00013976,-0.0 0080297,-0.00082391,-0.00278668,0.00142249,-0.00053048,0.00008805,-0.0 0015187,0.00024202,-0.00002627,0.00018061,-0.01793767,0.00210007,-0.00 677347,-0.28457002,0.04227195,0.04150985,-0.00607961,0.00155322,0.0020 3063,0.31421214,0.00019114,-0.00009636,0.00033147,-0.00003349,-0.00000 271,-0.00039226,-0.00013618,0.00000993,-0.00004950,0.00016694,0.000098 81,0.00009345,0.00001934,-0.00009579,-0.00046891,-0.00089607,-0.002547 84,-0.00041160,-0.00047368,0.00024153,-0.00029513,0.00012513,0.0003223 5,-0.00010275,-0.02303842,0.00386919,0.00083053,0.03760250,-0.05525447 ,-0.00450124,-0.00148736,0.00017760,0.00077026,-0.04106434,0.05502299, 0.00009950,0.00018768,0.00023600,-0.00025946,-0.00018460,-0.00032281,0 .00012834,-0.00003468,0.00008261,0.00013459,0.00001867,0.00013397,0.00 009122,-0.00010299,-0.00060092,-0.00142945,-0.00275416,-0.00085158,-0. 00068470,0.00005182,-0.00020509,0.00011526,-0.00001244,0.00012165,-0.0 1981923,0.00297043,-0.00031564,0.03989224,-0.00620639,-0.04872752,0.03 167860,-0.00601630,-0.00566102,-0.04059371,0.00954578,0.05433138,-0.00 028534,-0.00016256,0.00045800,-0.00012150,-0.00011057,-0.00000536,-0.0 0013973,0.00011432,-0.00006576,0.00011447,0.00007202,-0.00000979,-0.00 020146,-0.00032547,0.00003909,0.00012210,-0.00000279,0.00060193,0.0002 1861,0.00005701,0.00016586,-0.00015521,-0.00002927,-0.00036872,0.00512 568,-0.01485373,0.00813915,-0.06020735,0.05682341,-0.02202941,0.000454 78,-0.00580311,0.00217036,-0.00542908,0.02860498,-0.01089183,0.0619814 2,0.00015792,-0.00010775,0.00026229,0.00006509,0.00006160,-0.00044354, -0.00014465,0.00004747,-0.00001551,0.00017827,0.00008275,0.00005999,-0 .00024767,-0.00032489,0.00022430,0.00054429,0.00079357,0.00083912,0.00 037786,0.00030863,-0.00009992,-0.00058962,0.00037678,-0.00055229,0.008 87901,-0.01928356,0.00864936,0.05372816,-0.27629555,0.08175541,-0.0000 8621,0.00020491,0.00001337,0.00046812,-0.00296437,0.00081471,-0.059205 86,0.30022253,-0.00004639,0.00031906,-0.00056623,0.00015789,-0.0001291 5,0.00046278,0.00010830,0.00003172,0.00005886,-0.00020508,-0.00007205, -0.00013593,-0.00033693,0.00039069,0.00021233,0.00004409,0.00001946,0. 00029710,0.00021491,-0.00000881,0.00011322,-0.00029878,0.00003892,-0.0 0017109,0.00636062,-0.01449265,0.00467921,-0.02150618,0.08444593,-0.07 483417,-0.00752317,0.02923218,-0.00954604,0.00109838,-0.00616174,0.000 96214,0.02423515,-0.08875480,0.07955047,0.00071539,0.00090046,0.001053 90,-0.00395149,-0.00467787,-0.00392122,-0.00006733,0.00018921,0.000058 36,0.00083526,0.00128863,0.00100108,-0.16406787,-0.01470433,-0.0430525 3,-0.03263138,-0.00213622,-0.00753856,0.00068218,-0.00044978,-0.001759 96,0.00021023,-0.00000743,-0.00041542,-0.00196298,-0.00132552,0.002956 72,0.00007013,0.00042640,-0.00008984,-0.00018502,-0.00006403,-0.000170 64,-0.00016930,-0.00011832,-0.00012075,0.00000445,-0.00004243,0.000049 04,0.50195576,-0.00070189,-0.00524861,-0.00379183,-0.02834490,-0.00456 599,-0.01840105,-0.00026406,0.00081979,0.00011283,-0.00032304,0.000949 67,0.00086014,-0.01767268,-0.08152573,-0.01295896,0.00384576,0.0023474 1,-0.00109202,0.00131546,0.00054999,0.00017708,-0.00008622,-0.00033149 ,-0.00033307,0.00035482,0.00002647,-0.00022190,-0.00012431,-0.00007085 ,-0.00011497,0.00009566,-0.00007229,0.00022785,-0.00000663,0.00008444, 0.00011229,0.00007546,0.00006011,-0.00013702,-0.00709279,0.58827278,-0 .00024685,-0.00208627,-0.00133096,-0.01695501,-0.00714292,-0.01072214, 0.00008900,0.00089780,0.00034107,-0.00104963,0.00060301,0.00014288,-0. 03742981,-0.00928653,-0.09462589,0.01885180,-0.00148744,0.00960235,0.0 0111616,0.00038690,0.00090807,-0.00049397,0.00024048,0.00012830,0.0032 7087,0.00229573,-0.00379378,-0.00026073,-0.00070456,0.00004217,0.00022 040,0.00016968,0.00047820,0.00026624,0.00017314,0.00018107,0.00001135, 0.00002381,-0.00006245,-0.05129976,-0.00030410,0.56105314,-0.00003308, 0.00005783,0.00032141,0.00082067,0.00050168,0.00050355,0.00003500,-0.0 0049028,-0.00018490,-0.00002870,-0.00013344,0.00001312,0.00134930,0.02 115735,-0.01709999,0.00041450,-0.00003227,0.00014020,0.00006862,0.0001 5330,0.00012600,-0.00095749,-0.00020919,0.00018754,0.00019707,0.000165 23,-0.00011392,0.00007018,-0.00007070,-0.00001788,0.00002100,0.0000196 2,0.00003698,0.00003797,0.00001388,0.00002076,-0.00002302,-0.00002481, -0.00000305,-0.04993303,0.01259395,-0.01294117,0.05140987,0.00015549,0 .00016050,0.00006180,0.00004354,0.00002392,-0.00025530,-0.00031700,0.0 0013207,-0.00024901,0.00001805,-0.00000877,-0.00010407,-0.00097560,0.0 0065198,-0.00321937,-0.00026225,0.00013115,0.00011369,0.00006665,-0.00 029866,0.00012918,0.00011704,0.00037046,-0.00007244,0.00028326,-0.0001 1001,-0.00017571,-0.00005566,0.00002621,0.00000858,-0.00001821,-0.0000 0181,-0.00001804,0.00000432,-0.00000934,-0.00001360,0.00000512,0.00001 375,0.00001545,0.01441481,-0.17905430,0.13268833,-0.01452139,0.1924914 7,0.00003339,-0.00022179,0.00031558,0.00066197,0.00048577,0.00012290,- 0.00039478,-0.00076353,-0.00008041,-0.00011725,0.00007975,-0.00000998, 0.00280087,0.01165855,-0.01109367,0.00084041,0.00017100,0.00030371,-0. 00010209,-0.00008435,-0.00003307,-0.00014203,-0.00022406,0.00048741,-0 .00024956,-0.00008874,-0.00000384,0.00005549,0.00000951,-0.00003448,0. 00000070,0.00000743,-0.00001592,0.00000602,-0.00000548,-0.00000030,-0. 00002202,-0.00002641,0.00000957,-0.01475542,0.13171195,-0.17800638,0.0 1702159,-0.14590483,0.19209961,0.00012384,-0.00144452,-0.00125850,-0.0 0500279,0.00063866,-0.00258024,-0.00008537,0.00022661,0.00023442,0.000 07805,0.00004516,-0.00024226,-0.00136882,-0.02844154,-0.01132311,0.001 38128,-0.00108693,-0.00113706,-0.00082931,0.00028425,0.00072803,0.0000 2037,0.00009959,-0.00011134,0.00006311,0.00029404,0.00008562,0.0000809 5,-0.00006307,0.00000556,0.00004656,-0.00000352,0.00009535,0.00001646, 0.00003978,0.00005246,0.00002337,0.00001646,-0.00003942,-0.04892882,-0 .01197753,-0.00469170,-0.00114583,0.00219803,0.00145444,0.05244556,0.0 0015783,-0.00009452,-0.00021524,-0.00114560,0.00056009,-0.00017340,0.0 0015485,0.00033332,0.00008107,0.00009282,0.00001816,0.00008721,0.00005 231,-0.00245924,-0.00154835,0.00044567,-0.00002464,0.00003472,-0.00051 128,0.00034360,0.00033347,0.00006684,0.00005630,-0.00008806,-0.0001362 3,0.00034465,0.00013334,0.00007700,-0.00006527,0.00002799,0.00004827,0 .00000218,0.00003822,-0.00000107,0.00002521,0.00003304,0.00001057,0.00 000516,-0.00002630,-0.01465861,-0.26793126,-0.10802580,-0.00107155,-0. 01803900,-0.01012066,0.01539550,0.28919279,-0.00033329,-0.00115933,-0. 00027126,-0.00347069,0.00066023,-0.00165445,0.00007624,-0.00013570,0.0 0020383,-0.00006465,0.00031725,0.00039896,-0.00025512,-0.01551764,-0.0 0859478,0.00102054,0.00085441,0.00000149,0.00012409,0.00003265,0.00053 507,0.00016453,0.00011304,0.00004014,-0.00005107,-0.00016635,0.0000360 0,-0.00000124,0.00002634,-0.00001796,0.00004081,-0.00003493,0.00002932 ,-0.00001149,0.00002205,0.00003491,0.00002085,0.00002625,-0.00003537,- 0.00538990,-0.10587036,-0.09796262,0.00164054,0.02152777,0.01155678,0. 00776920,0.11757799,0.10339407,0.00050438,0.00020165,-0.00018199,0.000 78772,0.00078582,0.00133182,-0.00002728,0.00000837,-0.00009067,0.00026 649,-0.00071136,-0.00095806,-0.02390955,0.00211595,0.02063108,-0.00438 090,-0.00005378,-0.00413688,0.00031131,-0.00002630,-0.00033400,0.00024 147,-0.00020822,0.00002742,-0.00072960,-0.00093513,0.00155599,0.000051 14,0.00030911,0.00004407,-0.00007836,-0.00005372,-0.00020591,-0.000133 81,-0.00008809,-0.00009619,0.00000112,-0.00001203,0.00004054,-0.200559 48,0.02056478,0.13017150,0.00302647,-0.00088710,-0.00311511,0.00197796 ,-0.00012629,-0.00229485,0.22001025,0.00020500,-0.00005395,0.00002631, -0.00074676,0.00007552,0.00061482,-0.00010066,-0.00003552,0.00010574,- 0.00030670,0.00002820,-0.00047576,-0.00228656,-0.00146525,0.00249266,- 0.00050918,0.00009703,-0.00065209,-0.00013137,0.00015640,0.00034435,0. 00031475,0.00017418,-0.00022311,-0.00011673,0.00055287,0.00020689,0.00 011370,-0.00000886,0.00002903,-0.00000465,0.00000535,-0.00003008,0.000 01879,-0.00000353,0.00000401,-0.00000718,-0.00001581,0.00001134,0.0205 7069,-0.05031965,-0.01848291,-0.01857656,0.00270620,0.01406770,0.02278 949,-0.00090920,-0.01854498,-0.02150513,0.04920915,0.00001512,0.000149 45,0.00014284,-0.00064672,0.00039949,0.00094545,0.00013818,-0.00008002 ,-0.00005977,-0.00006193,-0.00009070,-0.00009959,-0.01364933,0.0013197 9,0.00929090,-0.00241536,-0.00016907,-0.00094055,-0.00023206,0.0002394 6,0.00001859,-0.00016565,-0.00014670,0.00001865,-0.00082788,-0.0001372 6,0.00079149,0.00015876,0.00005408,-0.00000805,-0.00001348,-0.00002409 ,-0.00004749,0.00001112,-0.00000766,-0.00000209,-0.00001020,-0.0000188 9,-0.00000426,0.13299608,-0.01780709,-0.15965081,0.01631085,-0.0038889 1,-0.01352161,0.00941199,0.00030177,-0.00859125,-0.14223200,0.02052107 ,0.17015491,0.00018920,-0.00032499,0.00051630,0.00174370,0.00028363,0. 00061441,-0.00049725,-0.00029803,-0.00004671,0.00008467,0.00021004,-0. 00031947,-0.06336776,0.00562543,-0.01427981,0.00364097,-0.01892329,0.0 1933050,-0.00004976,0.00040989,0.00034752,-0.00351123,0.00006832,0.004 83716,0.00283711,-0.00015857,-0.00015716,0.00020440,0.00012364,0.00005 507,0.00022520,0.00029410,-0.00003631,-0.00007891,-0.00000117,-0.00001 353,-0.00003264,-0.00002261,0.00017943,-0.00098864,0.02618737,-0.02838 818,-0.00609125,-0.00063951,-0.00488466,0.00147343,-0.00052755,0.00074 376,0.00306182,0.00047602,0.00105691,0.10025451,0.00023526,0.00129240, 0.00152960,0.00327664,-0.04481736,0.01784194,0.00003400,-0.00400192,-0 .00183677,-0.00013322,0.00086377,0.00140609,0.00860552,-0.10046217,0.0 6720009,-0.00632731,-0.00876344,0.01165066,0.00052149,-0.00028611,-0.0 0066497,-0.00160711,0.00035694,0.00115677,0.00268709,-0.00056899,0.000 22195,-0.00016587,0.00009615,0.00005885,-0.00002369,-0.00004802,-0.000 06271,-0.00009928,-0.00002791,-0.00004009,0.00007639,0.00010678,0.0000 3938,0.00677832,-0.00644944,0.01173341,0.00149120,0.00032218,0.0001326 6,-0.00018746,-0.00078311,-0.00079742,-0.00015862,0.00023492,-0.000662 83,-0.03328810,0.40856328,0.00011376,-0.00043110,0.00091579,0.00124465 ,-0.01027746,0.01220309,0.00002608,-0.00452615,-0.00180116,0.00005669, -0.00054552,0.00086705,-0.01159518,0.02677837,-0.17288789,0.00433702,0 .03101269,-0.02881623,-0.00072170,-0.00052275,0.00004965,0.00524627,-0 .00139410,-0.00558535,-0.00461555,0.00289141,-0.00049389,0.00034112,-0 .00055322,-0.00017059,0.00017920,0.00016166,0.00035008,0.00018070,0.00 009022,0.00014489,-0.00011596,-0.00019353,-0.00010448,-0.00761250,0.02 736484,-0.02691230,-0.00644667,-0.00152593,-0.00290074,0.00136208,-0.0 0045777,0.00028740,0.00038568,-0.00026969,0.00163888,0.01213904,0.0136 9362,0.32248573,0.00025140,0.00033428,0.00045742,0.00045801,0.00126032 ,-0.00171382,0.00102640,0.00061090,0.00013828,0.00027949,-0.00061031,- 0.00050518,-0.00414282,0.00125253,0.00889418,0.00034105,-0.00145151,-0 .00111373,0.00022342,-0.00044591,-0.00068570,0.00024883,-0.00037234,-0 .00038730,-0.00223491,0.00431100,-0.00131134,0.00041249,-0.00069028,0. 00024900,-0.00005415,0.00000830,-0.00005793,0.00014616,0.00010208,0.00 003038,-0.00009900,-0.00029683,-0.00007156,-0.00046661,0.00188793,-0.0 0114814,0.00031360,0.00052319,0.00053423,-0.00026575,0.00153229,0.0002 8277,-0.00006267,0.00004057,0.00017542,-0.04615347,0.02782770,0.005128 77,0.54222678,-0.00015707,0.00069554,0.00000446,0.00135705,-0.00481527 ,0.01155663,0.00013486,-0.00253143,-0.00220934,0.00016683,0.00055882,- 0.00012237,-0.00281478,-0.04567332,-0.02148598,0.00068847,0.00285270,0 .00002197,-0.00095111,-0.00076732,0.00070408,0.00076573,0.00014656,-0. 00113460,-0.00005082,-0.00142407,0.00090488,-0.00023193,0.00031029,-0. 00011179,0.00015747,-0.00008185,0.00001462,-0.00010801,0.00002727,0.00 006655,0.00017016,0.00016328,-0.00010220,0.00004960,0.00272411,0.00002 144,-0.00076605,0.00020411,-0.00072032,0.00102941,-0.00063967,0.000691 78,0.00023539,-0.00045355,-0.00006889,-0.01920898,-0.21681913,-0.06477 600,-0.05023166,0.30681724,0.00033474,0.00044580,-0.00006479,-0.000442 17,0.00341181,-0.00027098,-0.00000782,0.00044413,0.00056898,-0.0003596 6,0.00057670,0.00009651,0.00321810,0.01541336,0.01514175,0.00039326,0. 00097400,-0.00167865,-0.00014275,0.00157757,0.00163248,0.00021208,0.00 102321,0.00091376,-0.00083069,-0.00084170,0.00009339,0.00003513,-0.000 04027,-0.00013695,0.00017178,0.00010452,0.00023408,0.00003377,0.000016 04,0.00010218,-0.00001120,0.00002919,-0.00000292,-0.00155830,0.0001110 2,0.00002789,0.00036624,0.00081393,0.00068873,0.00037726,0.00192911,0. 00041908,-0.00028851,0.00039586,0.00004497,-0.01212029,-0.10817468,-0. 09295803,-0.05690604,0.09675794,0.09207071,0.00002507,0.00006112,-0.00 019932,0.00007352,-0.00095462,0.00161823,0.00003875,-0.00066285,-0.000 14845,-0.00013704,0.00022446,0.00006268,0.00013712,0.00256734,-0.00597 030,0.00065110,0.00042999,0.00157598,0.00000194,-0.00021611,-0.0002672 6,-0.00060579,-0.00000446,-0.00021222,0.00367686,-0.00788848,0.0027370 0,-0.00093408,0.00126783,-0.00062359,0.00022602,0.00005979,0.00024885, -0.00017266,-0.00016221,0.00000151,0.00024776,0.00059595,0.00015146,-0 .00046985,-0.00038011,0.00094303,0.00033673,-0.00015125,0.00029247,-0. 00019457,0.00016883,-0.00015094,-0.00023754,-0.00007556,-0.00016403,0. 00701097,-0.00801905,0.00013514,-0.48108191,0.07292633,0.06411824,0.47 379157,-0.00001505,-0.00002944,-0.00011813,-0.00015535,-0.00064715,0.0 0088236,-0.00025718,-0.00028969,-0.00009163,-0.00014338,0.00025733,0.0 0020622,0.00478535,-0.00183100,-0.00418214,-0.00031799,-0.00044939,0.0 0127843,-0.00015309,-0.00008203,0.00081838,-0.00000195,0.00040418,-0.0 0010392,-0.00181031,-0.00444622,0.00104912,-0.00010425,-0.00005007,0.0 0009007,0.00001489,0.00002702,0.00012951,0.00003109,0.00001855,0.00002 938,-0.00001569,0.00009437,-0.00002219,-0.00029739,-0.00038655,0.00006 428,0.00008082,0.00008672,0.00006025,0.00002912,0.00008514,0.00005984, -0.00018750,-0.00004030,-0.00003922,0.03944239,-0.03000159,-0.01364999 ,0.02165062,-0.04248475,-0.01560842,-0.06674709,0.07934710,-0.00006797 ,-0.00006853,0.00003450,0.00034080,0.00024390,-0.00037367,-0.00011045, 0.00015382,0.00004584,0.00001688,-0.00010202,-0.00005714,-0.00246614,0 .00088509,0.00152014,0.00043946,0.00094527,0.00115555,-0.00023251,0.00 031093,-0.00133831,-0.00016005,-0.00053535,-0.00018109,0.00074156,0.00 135547,-0.00014369,-0.00002664,-0.00019830,0.00033444,-0.00007019,-0.0 0009032,-0.00023145,-0.00001334,0.00000826,-0.00006758,-0.00000881,-0. 00009067,-0.00006523,0.00000424,0.00035178,-0.00092753,-0.00010884,0.0 0019053,-0.00002676,-0.00017071,0.00007769,0.00032569,0.00016759,-0.00 010127,-0.00002114,0.01897413,-0.01462424,-0.00830836,0.04412263,-0.01 877464,-0.01782281,-0.06051347,0.03021417,0.02943427,0.00002597,-0.000 00691,0.00022313,-0.00039138,0.00012217,-0.00040408,0.00000493,0.00000 922,0.00002299,0.00003402,0.00005716,0.00021846,0.00220986,-0.00023481 ,-0.00143180,-0.00836200,0.03955451,-0.01033877,0.00186184,0.00030135, 0.00112692,-0.00572714,0.00094897,-0.00176556,-0.08481380,0.04465727,- 0.04876065,0.00506444,-0.01649622,0.00660921,-0.00009791,0.00022287,0. 00087034,0.00246454,0.00031759,0.00094822,-0.00066728,-0.00332391,-0.0 0236887,-0.00018166,0.00011564,0.00002465,0.00008828,0.00002122,0.0000 5112,0.00009048,-0.00003923,0.00013672,-0.00016022,-0.00016487,0.00011 905,-0.00045256,-0.00132720,0.00010368,-0.01078540,-0.00268314,0.00286 156,-0.00195489,0.00342637,0.00053039,0.49484816,-0.00025875,-0.000023 72,0.00055182,0.00009055,0.00068853,-0.00090269,-0.00020043,0.00041125 ,0.00008722,0.00039417,-0.00022113,-0.00016551,0.00028232,-0.00258490, 0.00601885,0.00568819,-0.01455453,0.00214664,0.00058127,0.00095986,0.0 0067853,0.00242127,0.00066629,-0.00006337,0.00538012,-0.28634856,0.031 90548,0.01330296,-0.03887823,0.01353768,0.00026190,0.00099547,-0.00305 813,-0.00110054,0.00199737,0.00120579,-0.00514721,-0.00443822,-0.00472 304,0.00089205,0.00016397,-0.00168037,-0.00030371,0.00016677,-0.000186 41,0.00010471,-0.00000593,0.00031814,0.00070006,0.00002401,0.00015245, 0.00037530,0.00113117,-0.00256856,-0.00583210,0.00164806,-0.00011546,0 .00560448,-0.00091359,0.00156300,-0.06340480,0.38528399,0.00009318,0.0 0006736,0.00000589,-0.00042414,-0.00049206,0.00027435,0.00007919,-0.00 023813,-0.00007655,-0.00009481,0.00021681,0.00021630,0.00086333,0.0016 8127,-0.00429564,-0.00243958,0.01900797,-0.00362486,0.00130676,0.00053 276,0.00024360,-0.00494565,0.00184899,-0.00140219,-0.04540387,0.067622 32,-0.04821013,0.00047001,-0.01868358,0.00495914,0.00181408,0.00239234 ,0.00366964,0.00086510,-0.00011922,-0.00032352,-0.00222103,-0.00188555 ,0.00004598,-0.00045601,-0.00004798,0.00112129,0.00024709,-0.00013340, 0.00015192,-0.00001451,0.00001213,-0.00013866,-0.00045034,-0.00003303, -0.00009153,0.00156522,0.00000141,0.00216550,0.00244418,-0.00156445,0. 00151773,-0.00262782,-0.00017340,-0.00427637,0.28347865,-0.07496569,0. 19225169,-0.00001384,0.00006475,0.00002583,-0.00004532,0.00002931,-0.0 0001408,0.00001685,-0.00003308,0.00003742,0.00001642,-0.00000692,-0.00 000440,0.00026054,0.00008676,0.00005172,0.00175270,0.00222459,-0.00179 441,0.00023280,-0.00006380,0.00025588,-0.00051503,-0.00000493,0.000019 79,-0.00913558,-0.00131120,-0.00338735,0.00392633,-0.00244638,0.001093 95,0.00021506,0.00050702,0.00014067,-0.00093811,0.00031596,0.00071577, -0.00093213,-0.00101449,-0.00024035,0.00009005,-0.00006267,-0.00006004 ,0.00002313,-0.00002274,0.00003022,-0.00000015,0.00001463,0.00000318,0 .00003927,0.00000288,0.00002516,0.00049747,-0.00019669,0.00012768,-0.0 0058095,-0.00047776,0.00054527,-0.00042907,0.00074556,-0.00138857,-0.3 9309828,0.04016819,-0.23414905,0.39861785,0.00002084,-0.00004247,-0.00 014769,0.00008001,0.00005355,0.00012019,0.00001199,0.00003147,-0.00000 137,-0.00007540,-0.00002571,-0.00004400,-0.00010684,-0.00015703,0.0006 6950,-0.00042055,-0.00649052,0.00125564,-0.00034127,0.00014175,-0.0000 1795,0.00163138,-0.00013170,0.00062064,0.04049056,-0.00719547,0.024302 22,0.00123601,0.00168628,-0.00103683,0.00005348,-0.00069450,-0.0007515 0,-0.00155911,-0.00089291,0.00032510,-0.00034599,0.00088846,0.00008583 ,0.00006454,-0.00004258,-0.00009712,-0.00003491,0.00003440,-0.00003798 ,0.00001376,-0.00001478,-0.00000103,0.00003215,0.00004177,0.00000377,- 0.00010330,0.00006161,-0.00030104,-0.00141080,-0.00045762,0.00075634,0 .00135568,0.00133136,-0.00171456,-0.00207324,-0.04616794,0.00495312,-0 .03851900,0.05804259,-0.00002213,-0.00003808,0.00003352,0.00002568,0.0 0003811,0.00003286,-0.00002497,-0.00000491,-0.00002047,0.00003043,-0.0 0001422,0.00000723,-0.00033186,0.00011694,-0.00003975,0.00038649,0.000 50841,0.00147277,0.00048927,0.00003363,0.00040077,-0.00020864,0.000375 56,0.00029643,-0.00870798,-0.00090861,-0.00677781,0.00126215,-0.000782 76,0.00224889,0.00055469,-0.00033737,-0.00096003,0.00057197,0.00063429 ,0.00074727,-0.00008164,-0.00061668,-0.00086349,0.00002139,0.00005055, -0.00003159,-0.00001944,0.00001135,-0.00000906,-0.00000756,-0.00001220 ,0.00000360,0.00002884,-0.00000686,-0.00000855,-0.00011334,0.00019728, -0.00016904,0.00144348,0.00032621,-0.00061711,-0.00100718,-0.00089299, 0.00099072,-0.23225536,0.03026361,-0.14418357,0.23796571,-0.02894128,0 .14744642\\0.00000216,-0.00000102,0.00000057,0.00000435,-0.00000373,-0 .00000613,-0.00000116,0.00000072,-0.00000040,0.00000003,-0.00000118,0. 00000064,-0.00000309,-0.00000218,0.00001295,0.00000957,0.00000290,-0.0 0001122,-0.00000284,0.00000273,-0.00000023,-0.00000047,0.00000232,0.00 000205,0.00000157,-0.00000890,0.00001590,-0.00001048,-0.00000368,-0.00 001039,0.00000337,0.00000022,0.00000165,0.00000375,0.00000111,-0.00000 005,-0.00000192,-0.00000011,0.00000054,-0.00000011,0.00000433,0.000000 01,-0.00000165,0.00000013,-0.00000159,0.00000262,-0.00000105,0.0000015 7,0.00000027,0.00000078,0.00000119,-0.00000047,-0.00000975,-0.00000625 ,-0.00000660,0.00000517,0.00000721,0.00000662,0.00000066,-0.00000420,- 0.00000767,0.00000963,0.00000048,0.00000213,0.00000089,-0.00000430\\\@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 6 days 14 hours 14 minutes 43.4 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 21:32:18 2018.