Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104462/Gau-44672.inp" -scrdir="/scratch/9104462/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 44677. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 8-Mar-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r03.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.29386 -0.11762 1.78165 6 -1.23898 -0.28004 1.53656 1 -0.65823 0.55143 1.94298 1 -0.90943 -1.20271 2.02716 6 -1.05867 -0.4115 0.02594 6 0.37781 -0.75473 -0.43119 1 0.46599 -1.84255 -0.30316 1 0.45487 -0.56165 -1.50936 6 1.59303 -0.11905 0.27367 1 1.45834 -0.20078 1.36478 6 2.87809 -0.85343 -0.10387 1 2.85306 -1.89617 0.23387 1 3.73594 -0.35751 0.36144 1 3.02536 -0.83775 -1.19037 6 -2.05403 -1.40492 -0.57884 1 -3.08394 -1.09312 -0.37663 1 -1.90101 -2.39549 -0.13798 1 -1.92111 -1.48524 -1.66303 8 -1.52264 0.87373 -0.60996 8 -0.92106 1.96158 -0.17458 8 1.79757 1.24635 -0.07916 1 0.95944 1.72785 0.04465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 estimate D2E/DX2 ! ! R2 R(2,3) 1.0926 estimate D2E/DX2 ! ! R3 R(2,4) 1.0957 estimate D2E/DX2 ! ! R4 R(2,5) 1.527 estimate D2E/DX2 ! ! R5 R(5,6) 1.546 estimate D2E/DX2 ! ! R6 R(5,15) 1.5308 estimate D2E/DX2 ! ! R7 R(5,19) 1.5071 estimate D2E/DX2 ! ! R8 R(6,7) 1.0989 estimate D2E/DX2 ! ! R9 R(6,8) 1.098 estimate D2E/DX2 ! ! R10 R(6,9) 1.542 estimate D2E/DX2 ! ! R11 R(9,10) 1.1024 estimate D2E/DX2 ! ! R12 R(9,11) 1.5275 estimate D2E/DX2 ! ! R13 R(9,21) 1.425 estimate D2E/DX2 ! ! R14 R(11,12) 1.0964 estimate D2E/DX2 ! ! R15 R(11,13) 1.0947 estimate D2E/DX2 ! ! R16 R(11,14) 1.0966 estimate D2E/DX2 ! ! R17 R(15,16) 1.0949 estimate D2E/DX2 ! ! R18 R(15,17) 1.095 estimate D2E/DX2 ! ! R19 R(15,18) 1.0953 estimate D2E/DX2 ! ! R20 R(19,20) 1.3171 estimate D2E/DX2 ! ! R21 R(21,22) 0.9745 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4145 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3254 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3601 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3247 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.7602 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.5678 estimate D2E/DX2 ! ! A7 A(2,5,6) 114.9186 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.7104 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.9166 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.0756 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.5238 estimate D2E/DX2 ! ! A12 A(15,5,19) 100.7509 estimate D2E/DX2 ! ! A13 A(5,6,7) 105.0629 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.4512 estimate D2E/DX2 ! ! A15 A(5,6,9) 120.3691 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4305 estimate D2E/DX2 ! ! A17 A(7,6,9) 106.9538 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.7262 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.0002 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.5998 estimate D2E/DX2 ! ! A21 A(6,9,21) 113.2628 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.1654 estimate D2E/DX2 ! ! A23 A(10,9,21) 109.489 estimate D2E/DX2 ! ! A24 A(11,9,21) 106.1836 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.2181 estimate D2E/DX2 ! ! A26 A(9,11,13) 109.6585 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.5487 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.5315 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.7771 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.0256 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.7235 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.7032 estimate D2E/DX2 ! ! A33 A(5,15,18) 111.0858 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.3431 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5327 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.3751 estimate D2E/DX2 ! ! A37 A(5,19,20) 115.1026 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.5738 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -175.4184 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -49.0931 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 60.7682 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 63.8563 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -169.8184 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -59.9571 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -56.2203 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 70.105 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 179.9663 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 81.4593 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -165.0511 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -39.0516 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -45.702 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 67.7877 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -166.2129 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -156.1209 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -42.6312 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 83.3682 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 58.8739 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -60.6568 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 179.5445 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -172.1977 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 68.2716 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -51.5271 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -55.4966 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -175.0273 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 65.174 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 56.5708 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -69.8598 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 173.7711 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 47.1976 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 165.9924 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -74.95 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -72.3751 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 46.4197 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 165.4773 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 173.0695 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -68.1358 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 50.9219 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -62.9666 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 176.985 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 57.9835 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 56.3336 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -63.7149 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 177.2836 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 173.7747 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 53.7263 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -65.2752 estimate D2E/DX2 ! ! D49 D(6,9,21,22) 51.5222 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -70.3524 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 173.0921 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.293862 -0.117615 1.781649 2 6 0 -1.238983 -0.280041 1.536562 3 1 0 -0.658234 0.551430 1.942975 4 1 0 -0.909426 -1.202711 2.027158 5 6 0 -1.058668 -0.411501 0.025937 6 6 0 0.377813 -0.754727 -0.431192 7 1 0 0.465994 -1.842548 -0.303157 8 1 0 0.454872 -0.561645 -1.509356 9 6 0 1.593034 -0.119049 0.273665 10 1 0 1.458344 -0.200782 1.364775 11 6 0 2.878094 -0.853426 -0.103865 12 1 0 2.853062 -1.896174 0.233867 13 1 0 3.735937 -0.357507 0.361435 14 1 0 3.025359 -0.837750 -1.190373 15 6 0 -2.054026 -1.404915 -0.578836 16 1 0 -3.083938 -1.093117 -0.376631 17 1 0 -1.901013 -2.395492 -0.137981 18 1 0 -1.921113 -1.485242 -1.663027 19 8 0 -1.522639 0.873725 -0.609964 20 8 0 -0.921061 1.961581 -0.174583 21 8 0 1.797573 1.246352 -0.079155 22 1 0 0.959443 1.727845 0.044651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095089 0.000000 3 H 1.774521 1.092605 0.000000 4 H 1.776055 1.095725 1.774033 0.000000 5 C 2.166702 1.527018 2.182342 2.157121 0.000000 6 C 3.527099 2.590639 2.901053 2.810900 1.546043 7 H 3.865050 2.955155 3.469889 2.780565 2.116788 8 H 4.310849 3.496579 3.794276 3.844373 2.161127 9 C 4.169170 3.105020 2.881726 3.242124 2.679258 10 H 3.776208 2.703954 2.319491 2.654985 2.858713 11 C 5.553891 4.468791 4.320740 4.359882 3.963615 12 H 5.661248 4.588435 4.608798 4.225293 4.189167 13 H 6.199438 5.112412 4.757749 5.006835 4.806632 14 H 6.135603 5.092330 5.031555 5.095904 4.282566 15 C 2.699361 2.530720 3.483540 2.853454 1.530803 16 H 2.496797 2.779435 3.737532 3.243257 2.174484 17 H 3.004669 2.778041 3.815655 2.663419 2.161628 18 H 3.724935 3.486428 4.329682 3.836769 2.179296 19 O 2.701361 2.453408 2.714511 3.412042 1.507131 20 O 3.167725 2.837950 2.557666 3.854937 2.385511 21 O 4.697110 3.763122 3.256212 4.214535 3.304184 22 H 4.123940 3.330237 2.757619 4.001395 2.941075 6 7 8 9 10 6 C 0.000000 7 H 1.098874 0.000000 8 H 1.098024 1.759475 0.000000 9 C 1.541970 2.138549 2.161127 0.000000 10 H 2.167925 2.542076 3.065584 1.102426 0.000000 11 C 2.523547 2.614633 2.816478 1.527487 2.144420 12 H 2.805720 2.447318 3.251324 2.178859 2.469523 13 H 3.473188 3.652336 3.782449 2.157915 2.493729 14 H 2.755494 2.889138 2.604878 2.170597 3.064318 15 C 2.521584 2.572552 2.805627 3.959957 4.190979 16 H 3.478679 3.628920 3.753492 4.821386 4.945815 17 H 2.823319 2.436340 3.285401 4.190467 4.284893 18 H 2.708529 2.770414 2.553811 4.238689 4.715735 19 O 2.509090 3.380374 2.603794 3.387303 3.733687 20 O 3.021796 4.051154 3.168829 3.294028 3.564689 21 O 2.478702 3.371140 2.667803 1.425005 2.072247 22 H 2.593816 3.621073 2.812702 1.965936 2.389818 11 12 13 14 15 11 C 0.000000 12 H 1.096363 0.000000 13 H 1.094685 1.778549 0.000000 14 H 1.096555 1.782809 1.773038 0.000000 15 C 4.985534 4.998133 5.958594 5.147408 0.000000 16 H 5.973079 6.022091 6.899026 6.168541 1.094908 17 H 5.021852 4.794666 6.014815 5.272877 1.094993 18 H 5.085525 5.153622 6.113301 5.011011 1.095257 19 O 4.754539 5.247013 5.487456 4.893905 2.339987 20 O 4.728937 5.412311 5.230021 4.943917 3.574958 21 O 2.361610 3.329791 2.554161 2.661906 4.702522 22 H 3.219664 4.093301 3.486827 3.517893 4.391346 16 17 18 19 20 16 H 0.000000 17 H 1.775513 0.000000 18 H 1.777847 1.776154 0.000000 19 O 2.522016 3.324713 2.613895 0.000000 20 O 3.748338 4.466064 3.885378 1.317150 0.000000 21 O 5.421324 5.190956 4.878410 3.382960 2.812762 22 H 4.948155 5.021700 4.640872 2.705323 1.907614 21 22 21 O 0.000000 22 H 0.974487 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.293862 -0.117615 1.781649 2 6 0 -1.238983 -0.280041 1.536562 3 1 0 -0.658234 0.551430 1.942975 4 1 0 -0.909426 -1.202711 2.027158 5 6 0 -1.058668 -0.411501 0.025937 6 6 0 0.377813 -0.754727 -0.431192 7 1 0 0.465994 -1.842548 -0.303157 8 1 0 0.454872 -0.561645 -1.509356 9 6 0 1.593034 -0.119049 0.273665 10 1 0 1.458344 -0.200782 1.364775 11 6 0 2.878094 -0.853426 -0.103865 12 1 0 2.853062 -1.896174 0.233867 13 1 0 3.735937 -0.357507 0.361435 14 1 0 3.025359 -0.837750 -1.190373 15 6 0 -2.054026 -1.404915 -0.578836 16 1 0 -3.083938 -1.093117 -0.376631 17 1 0 -1.901013 -2.395492 -0.137981 18 1 0 -1.921113 -1.485242 -1.663027 19 8 0 -1.522639 0.873725 -0.609964 20 8 0 -0.921061 1.961581 -0.174583 21 8 0 1.797573 1.246352 -0.079155 22 1 0 0.959443 1.727845 0.044651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2503499 1.1567184 0.9401578 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 507.1040079712 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 = 507.0889728290 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 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) = -462.049182080 A.U. after 19 cycles NFock= 19 Conv=0.45D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.38006 -19.33590 -19.23780 -10.38016 -10.34255 Alpha occ. eigenvalues -- -10.30230 -10.30012 -10.29888 -10.27562 -1.30189 Alpha occ. eigenvalues -- -1.11152 -1.00365 -0.90031 -0.86321 -0.81396 Alpha occ. eigenvalues -- -0.79714 -0.70268 -0.67083 -0.61507 -0.60726 Alpha occ. eigenvalues -- -0.60158 -0.58731 -0.55616 -0.52744 -0.50966 Alpha occ. eigenvalues -- -0.49784 -0.49577 -0.48954 -0.46834 -0.46704 Alpha occ. eigenvalues -- -0.45981 -0.44582 -0.43812 -0.40439 -0.37839 Alpha occ. eigenvalues -- -0.37449 -0.35129 Alpha virt. eigenvalues -- 0.02487 0.03441 0.03491 0.04309 0.05100 Alpha virt. eigenvalues -- 0.05249 0.05829 0.05941 0.06713 0.07476 Alpha virt. eigenvalues -- 0.07704 0.08061 0.09181 0.10099 0.10705 Alpha virt. eigenvalues -- 0.10975 0.11366 0.11601 0.12083 0.12277 Alpha virt. eigenvalues -- 0.12648 0.13175 0.13503 0.14139 0.14407 Alpha virt. eigenvalues -- 0.14652 0.14989 0.15386 0.16110 0.16559 Alpha virt. eigenvalues -- 0.16822 0.17453 0.17733 0.17894 0.18193 Alpha virt. eigenvalues -- 0.19955 0.20430 0.20691 0.21086 0.21423 Alpha virt. eigenvalues -- 0.21786 0.22366 0.23388 0.23881 0.24017 Alpha virt. eigenvalues -- 0.24111 0.24530 0.25148 0.25749 0.26254 Alpha virt. eigenvalues -- 0.26814 0.27150 0.27447 0.27977 0.28296 Alpha virt. eigenvalues -- 0.29215 0.29521 0.29684 0.30202 0.31178 Alpha virt. eigenvalues -- 0.31612 0.32021 0.32384 0.32760 0.33419 Alpha virt. eigenvalues -- 0.33833 0.33960 0.34484 0.35084 0.35310 Alpha virt. eigenvalues -- 0.35576 0.36169 0.36838 0.37555 0.37695 Alpha virt. eigenvalues -- 0.37945 0.38287 0.38464 0.38896 0.39118 Alpha virt. eigenvalues -- 0.39755 0.40355 0.41372 0.41626 0.41872 Alpha virt. eigenvalues -- 0.42265 0.42663 0.43459 0.43603 0.44149 Alpha virt. eigenvalues -- 0.44395 0.45423 0.45596 0.45779 0.46280 Alpha virt. eigenvalues -- 0.46486 0.46732 0.47385 0.47550 0.48189 Alpha virt. eigenvalues -- 0.48855 0.49342 0.49690 0.49970 0.50609 Alpha virt. eigenvalues -- 0.50904 0.51921 0.52462 0.52641 0.53139 Alpha virt. eigenvalues -- 0.53629 0.53963 0.55058 0.55602 0.56334 Alpha virt. eigenvalues -- 0.57126 0.57300 0.57823 0.58040 0.58318 Alpha virt. eigenvalues -- 0.58766 0.59658 0.60491 0.60953 0.61580 Alpha virt. eigenvalues -- 0.61973 0.62333 0.62716 0.63594 0.63762 Alpha virt. eigenvalues -- 0.64738 0.65330 0.66208 0.67373 0.67768 Alpha virt. eigenvalues -- 0.67951 0.68382 0.69329 0.71153 0.71606 Alpha virt. eigenvalues -- 0.71973 0.73091 0.73830 0.74339 0.74756 Alpha virt. eigenvalues -- 0.75206 0.76205 0.76423 0.77098 0.78099 Alpha virt. eigenvalues -- 0.78365 0.79083 0.79507 0.80513 0.81283 Alpha virt. eigenvalues -- 0.81410 0.81702 0.82129 0.83408 0.83651 Alpha virt. eigenvalues -- 0.84296 0.85569 0.86126 0.86541 0.87103 Alpha virt. eigenvalues -- 0.87641 0.88239 0.88274 0.89252 0.89569 Alpha virt. eigenvalues -- 0.90580 0.90841 0.91141 0.91647 0.92623 Alpha virt. eigenvalues -- 0.92826 0.92905 0.93405 0.94413 0.94721 Alpha virt. eigenvalues -- 0.95334 0.95940 0.96581 0.97079 0.97807 Alpha virt. eigenvalues -- 0.98206 0.99057 1.00202 1.00370 1.00762 Alpha virt. eigenvalues -- 1.01496 1.02407 1.02793 1.03954 1.04184 Alpha virt. eigenvalues -- 1.04713 1.05653 1.06187 1.06557 1.06955 Alpha virt. eigenvalues -- 1.07674 1.08951 1.09426 1.10043 1.10960 Alpha virt. eigenvalues -- 1.11448 1.11871 1.12009 1.12601 1.13345 Alpha virt. eigenvalues -- 1.14173 1.14476 1.15046 1.16068 1.16746 Alpha virt. eigenvalues -- 1.17210 1.17843 1.19183 1.19882 1.20975 Alpha virt. eigenvalues -- 1.21432 1.22486 1.23181 1.23344 1.23749 Alpha virt. eigenvalues -- 1.24740 1.25231 1.26508 1.26878 1.27379 Alpha virt. eigenvalues -- 1.28570 1.28909 1.29348 1.30175 1.31096 Alpha virt. eigenvalues -- 1.31629 1.32421 1.33497 1.35070 1.35499 Alpha virt. eigenvalues -- 1.36160 1.36500 1.36680 1.37937 1.38823 Alpha virt. eigenvalues -- 1.39609 1.39962 1.40785 1.41547 1.41569 Alpha virt. eigenvalues -- 1.43236 1.44189 1.45025 1.45414 1.45648 Alpha virt. eigenvalues -- 1.46177 1.47380 1.48089 1.48689 1.49625 Alpha virt. eigenvalues -- 1.50097 1.52245 1.52630 1.53265 1.53563 Alpha virt. eigenvalues -- 1.54173 1.54977 1.56020 1.56371 1.57203 Alpha virt. eigenvalues -- 1.57571 1.58273 1.58912 1.59381 1.59943 Alpha virt. eigenvalues -- 1.60214 1.60700 1.62015 1.62089 1.62608 Alpha virt. eigenvalues -- 1.63073 1.63259 1.64359 1.65218 1.65596 Alpha virt. eigenvalues -- 1.65804 1.66387 1.67615 1.68321 1.69297 Alpha virt. eigenvalues -- 1.69390 1.70266 1.71236 1.71946 1.72269 Alpha virt. eigenvalues -- 1.72782 1.73967 1.74861 1.75250 1.75569 Alpha virt. eigenvalues -- 1.76363 1.77403 1.78422 1.78636 1.79666 Alpha virt. eigenvalues -- 1.80284 1.81051 1.81734 1.82868 1.82919 Alpha virt. eigenvalues -- 1.83729 1.85030 1.86031 1.86891 1.87355 Alpha virt. eigenvalues -- 1.87785 1.88706 1.89777 1.90801 1.92902 Alpha virt. eigenvalues -- 1.92957 1.93896 1.94562 1.95495 1.96342 Alpha virt. eigenvalues -- 1.96961 1.97871 1.98918 1.99605 2.00364 Alpha virt. eigenvalues -- 2.01588 2.02686 2.03753 2.04746 2.05755 Alpha virt. eigenvalues -- 2.06175 2.06759 2.07486 2.09103 2.09894 Alpha virt. eigenvalues -- 2.11018 2.12391 2.13024 2.14007 2.15310 Alpha virt. eigenvalues -- 2.16315 2.16886 2.18241 2.18891 2.19710 Alpha virt. eigenvalues -- 2.20039 2.20637 2.22188 2.23134 2.24736 Alpha virt. eigenvalues -- 2.24880 2.26126 2.28567 2.28853 2.30721 Alpha virt. eigenvalues -- 2.31283 2.32469 2.33778 2.34140 2.34789 Alpha virt. eigenvalues -- 2.36544 2.37259 2.38511 2.40516 2.42368 Alpha virt. eigenvalues -- 2.42559 2.44304 2.44717 2.45767 2.49466 Alpha virt. eigenvalues -- 2.49878 2.51446 2.53352 2.54229 2.55343 Alpha virt. eigenvalues -- 2.56361 2.57704 2.60398 2.61686 2.64355 Alpha virt. eigenvalues -- 2.65159 2.67751 2.70270 2.70975 2.72013 Alpha virt. eigenvalues -- 2.73397 2.74807 2.77116 2.79365 2.82251 Alpha virt. eigenvalues -- 2.83802 2.85819 2.89307 2.90993 2.93213 Alpha virt. eigenvalues -- 2.95345 2.96445 2.97795 2.99560 3.01454 Alpha virt. eigenvalues -- 3.02700 3.05561 3.06864 3.09360 3.10715 Alpha virt. eigenvalues -- 3.12151 3.14382 3.18505 3.19152 3.21495 Alpha virt. eigenvalues -- 3.23372 3.24345 3.25508 3.27681 3.29522 Alpha virt. eigenvalues -- 3.30328 3.33002 3.34221 3.35644 3.35907 Alpha virt. eigenvalues -- 3.37236 3.38575 3.41260 3.41853 3.43647 Alpha virt. eigenvalues -- 3.44499 3.45475 3.45939 3.46759 3.47966 Alpha virt. eigenvalues -- 3.49834 3.50715 3.51081 3.52748 3.52991 Alpha virt. eigenvalues -- 3.54152 3.54785 3.56962 3.57462 3.58437 Alpha virt. eigenvalues -- 3.59002 3.60546 3.60999 3.61254 3.61849 Alpha virt. eigenvalues -- 3.63524 3.64417 3.64804 3.66414 3.67888 Alpha virt. eigenvalues -- 3.68976 3.69410 3.70682 3.72050 3.73290 Alpha virt. eigenvalues -- 3.74589 3.75961 3.76213 3.76981 3.78047 Alpha virt. eigenvalues -- 3.79373 3.80798 3.81500 3.83142 3.84032 Alpha virt. eigenvalues -- 3.85338 3.86121 3.87538 3.88951 3.90327 Alpha virt. eigenvalues -- 3.92088 3.92476 3.93640 3.94846 3.95064 Alpha virt. eigenvalues -- 3.96800 3.97209 3.97654 4.00399 4.01940 Alpha virt. eigenvalues -- 4.02914 4.04016 4.04913 4.05374 4.07238 Alpha virt. eigenvalues -- 4.08184 4.09072 4.10582 4.11613 4.11774 Alpha virt. eigenvalues -- 4.13160 4.14709 4.15316 4.16706 4.18148 Alpha virt. eigenvalues -- 4.20298 4.20406 4.21833 4.23545 4.26320 Alpha virt. eigenvalues -- 4.27217 4.28127 4.28786 4.31263 4.33511 Alpha virt. eigenvalues -- 4.34063 4.36261 4.38143 4.39013 4.41039 Alpha virt. eigenvalues -- 4.42204 4.42746 4.43986 4.45363 4.46977 Alpha virt. eigenvalues -- 4.47537 4.49840 4.51298 4.52681 4.52942 Alpha virt. eigenvalues -- 4.53485 4.55051 4.56483 4.57558 4.58529 Alpha virt. eigenvalues -- 4.60407 4.61284 4.61843 4.62858 4.63990 Alpha virt. eigenvalues -- 4.65280 4.65969 4.67688 4.68438 4.71844 Alpha virt. eigenvalues -- 4.72635 4.74864 4.76717 4.77596 4.79699 Alpha virt. eigenvalues -- 4.79758 4.82099 4.83408 4.85106 4.86186 Alpha virt. eigenvalues -- 4.88720 4.89693 4.90469 4.93216 4.94505 Alpha virt. eigenvalues -- 4.95518 4.97195 4.98485 4.99070 5.02072 Alpha virt. eigenvalues -- 5.02699 5.02929 5.05424 5.07297 5.07681 Alpha virt. eigenvalues -- 5.10379 5.11492 5.12723 5.14074 5.14854 Alpha virt. eigenvalues -- 5.16457 5.17822 5.18377 5.19695 5.20599 Alpha virt. eigenvalues -- 5.23266 5.23861 5.25980 5.26656 5.28349 Alpha virt. eigenvalues -- 5.29128 5.30252 5.32526 5.34371 5.34642 Alpha virt. eigenvalues -- 5.36306 5.38192 5.38756 5.42588 5.42708 Alpha virt. eigenvalues -- 5.44429 5.45406 5.50731 5.52276 5.53748 Alpha virt. eigenvalues -- 5.53954 5.56946 5.57509 5.61926 5.63858 Alpha virt. eigenvalues -- 5.66409 5.67161 5.70570 5.74676 5.78421 Alpha virt. eigenvalues -- 5.81039 5.82841 5.83872 5.86293 5.88338 Alpha virt. eigenvalues -- 5.90250 5.91171 5.93603 5.94325 5.96812 Alpha virt. eigenvalues -- 5.98509 5.98849 6.01692 6.05346 6.07856 Alpha virt. eigenvalues -- 6.09727 6.12194 6.26999 6.32785 6.36271 Alpha virt. eigenvalues -- 6.40170 6.43423 6.46884 6.48312 6.53052 Alpha virt. eigenvalues -- 6.54161 6.55577 6.57562 6.58767 6.60200 Alpha virt. eigenvalues -- 6.61622 6.64504 6.65568 6.67471 6.70773 Alpha virt. eigenvalues -- 6.72106 6.73902 6.77637 6.83469 6.84237 Alpha virt. eigenvalues -- 6.90871 6.93344 6.98669 7.04230 7.06899 Alpha virt. eigenvalues -- 7.07260 7.15027 7.16737 7.22928 7.23526 Alpha virt. eigenvalues -- 7.28399 7.31862 7.35395 7.39703 7.46986 Alpha virt. eigenvalues -- 7.52509 7.72797 7.82354 7.95269 7.98703 Alpha virt. eigenvalues -- 8.33647 8.43947 13.87400 15.45973 16.26488 Alpha virt. eigenvalues -- 17.44547 17.69214 17.80149 17.91704 18.35749 Alpha virt. eigenvalues -- 19.47957 Beta occ. eigenvalues -- -19.37058 -19.31956 -19.23761 -10.38050 -10.34255 Beta occ. eigenvalues -- -10.30209 -10.30012 -10.29871 -10.27562 -1.27252 Beta occ. eigenvalues -- -1.11099 -0.98074 -0.88488 -0.85840 -0.81290 Beta occ. eigenvalues -- -0.79649 -0.69918 -0.66382 -0.60967 -0.60132 Beta occ. eigenvalues -- -0.57878 -0.57246 -0.53329 -0.51715 -0.50671 Beta occ. eigenvalues -- -0.49439 -0.49140 -0.47622 -0.46715 -0.46593 Beta occ. eigenvalues -- -0.45888 -0.43758 -0.43300 -0.40167 -0.35841 Beta occ. eigenvalues -- -0.35128 Beta virt. eigenvalues -- -0.04775 0.02485 0.03449 0.03495 0.04323 Beta virt. eigenvalues -- 0.05108 0.05252 0.05856 0.05949 0.06728 Beta virt. eigenvalues -- 0.07481 0.07721 0.08059 0.09225 0.10108 Beta virt. eigenvalues -- 0.10728 0.11021 0.11409 0.11639 0.12100 Beta virt. eigenvalues -- 0.12475 0.12692 0.13192 0.13549 0.14172 Beta virt. eigenvalues -- 0.14489 0.14792 0.14993 0.15394 0.16153 Beta virt. eigenvalues -- 0.16654 0.17041 0.17502 0.17793 0.17896 Beta virt. eigenvalues -- 0.18277 0.20098 0.20560 0.20743 0.21303 Beta virt. eigenvalues -- 0.21451 0.21822 0.22536 0.23441 0.23954 Beta virt. eigenvalues -- 0.24046 0.24257 0.24671 0.25464 0.25952 Beta virt. eigenvalues -- 0.26385 0.26864 0.27191 0.27533 0.28108 Beta virt. eigenvalues -- 0.28376 0.29262 0.29648 0.29697 0.30258 Beta virt. eigenvalues -- 0.31195 0.31641 0.32045 0.32471 0.32799 Beta virt. eigenvalues -- 0.33443 0.33935 0.33982 0.34485 0.35103 Beta virt. eigenvalues -- 0.35330 0.35649 0.36181 0.36881 0.37594 Beta virt. eigenvalues -- 0.37732 0.37951 0.38344 0.38502 0.38922 Beta virt. eigenvalues -- 0.39141 0.39775 0.40357 0.41413 0.41683 Beta virt. eigenvalues -- 0.41882 0.42290 0.42677 0.43471 0.43653 Beta virt. eigenvalues -- 0.44186 0.44404 0.45508 0.45617 0.45799 Beta virt. eigenvalues -- 0.46326 0.46499 0.46761 0.47405 0.47623 Beta virt. eigenvalues -- 0.48223 0.48864 0.49370 0.49710 0.49991 Beta virt. eigenvalues -- 0.50604 0.50971 0.51935 0.52489 0.52697 Beta virt. eigenvalues -- 0.53168 0.53635 0.53964 0.55078 0.55607 Beta virt. eigenvalues -- 0.56396 0.57144 0.57344 0.57842 0.58081 Beta virt. eigenvalues -- 0.58321 0.58789 0.59672 0.60494 0.60992 Beta virt. eigenvalues -- 0.61618 0.62056 0.62359 0.62728 0.63679 Beta virt. eigenvalues -- 0.63829 0.64836 0.65346 0.66253 0.67448 Beta virt. eigenvalues -- 0.67824 0.67978 0.68412 0.69357 0.71232 Beta virt. eigenvalues -- 0.71641 0.72004 0.73201 0.73865 0.74350 Beta virt. eigenvalues -- 0.74868 0.75215 0.76252 0.76483 0.77198 Beta virt. eigenvalues -- 0.78153 0.78543 0.79189 0.79534 0.80588 Beta virt. eigenvalues -- 0.81317 0.81436 0.81764 0.82151 0.83448 Beta virt. eigenvalues -- 0.83709 0.84350 0.85700 0.86216 0.86571 Beta virt. eigenvalues -- 0.87175 0.87692 0.88285 0.88371 0.89324 Beta virt. eigenvalues -- 0.89676 0.90677 0.90902 0.91203 0.91678 Beta virt. eigenvalues -- 0.92653 0.92916 0.92999 0.93457 0.94487 Beta virt. eigenvalues -- 0.94854 0.95368 0.95995 0.96685 0.97163 Beta virt. eigenvalues -- 0.97913 0.98304 0.99091 1.00249 1.00408 Beta virt. eigenvalues -- 1.00828 1.01572 1.02469 1.02820 1.04103 Beta virt. eigenvalues -- 1.04365 1.04782 1.05703 1.06265 1.06633 Beta virt. eigenvalues -- 1.06992 1.07708 1.08991 1.09479 1.10095 Beta virt. eigenvalues -- 1.11006 1.11474 1.11906 1.12164 1.12742 Beta virt. eigenvalues -- 1.13420 1.14282 1.14511 1.15097 1.16093 Beta virt. eigenvalues -- 1.16784 1.17248 1.17913 1.19219 1.19931 Beta virt. eigenvalues -- 1.21048 1.21498 1.22551 1.23215 1.23368 Beta virt. eigenvalues -- 1.23767 1.24794 1.25254 1.26535 1.26990 Beta virt. eigenvalues -- 1.27402 1.28646 1.29055 1.29379 1.30241 Beta virt. eigenvalues -- 1.31134 1.31705 1.32471 1.33542 1.35172 Beta virt. eigenvalues -- 1.35554 1.36259 1.36515 1.36706 1.38031 Beta virt. eigenvalues -- 1.38931 1.39641 1.40088 1.40890 1.41624 Beta virt. eigenvalues -- 1.41665 1.43310 1.44295 1.45257 1.45521 Beta virt. eigenvalues -- 1.45772 1.46234 1.47434 1.48286 1.48706 Beta virt. eigenvalues -- 1.49684 1.50262 1.52376 1.52670 1.53312 Beta virt. eigenvalues -- 1.53598 1.54214 1.54992 1.56129 1.56421 Beta virt. eigenvalues -- 1.57259 1.57759 1.58304 1.58958 1.59508 Beta virt. eigenvalues -- 1.59971 1.60258 1.60728 1.62068 1.62180 Beta virt. eigenvalues -- 1.62706 1.63110 1.63316 1.64394 1.65297 Beta virt. eigenvalues -- 1.65622 1.65891 1.66433 1.67691 1.68399 Beta virt. eigenvalues -- 1.69315 1.69431 1.70433 1.71337 1.72071 Beta virt. eigenvalues -- 1.72378 1.72836 1.74053 1.74920 1.75344 Beta virt. eigenvalues -- 1.75682 1.76390 1.77471 1.78453 1.78702 Beta virt. eigenvalues -- 1.79812 1.80346 1.81136 1.81826 1.82918 Beta virt. eigenvalues -- 1.83053 1.83846 1.85089 1.86112 1.87008 Beta virt. eigenvalues -- 1.87432 1.87823 1.88825 1.89829 1.90870 Beta virt. eigenvalues -- 1.93019 1.93084 1.94025 1.94697 1.95552 Beta virt. eigenvalues -- 1.96411 1.97025 1.98095 1.98993 1.99707 Beta virt. eigenvalues -- 2.00453 2.01730 2.02734 2.03852 2.04840 Beta virt. eigenvalues -- 2.05843 2.06325 2.06830 2.07692 2.09282 Beta virt. eigenvalues -- 2.10137 2.11186 2.12611 2.13466 2.14134 Beta virt. eigenvalues -- 2.15513 2.16464 2.17009 2.18339 2.19020 Beta virt. eigenvalues -- 2.20151 2.20212 2.21141 2.22294 2.23585 Beta virt. eigenvalues -- 2.24877 2.25156 2.26844 2.28748 2.29059 Beta virt. eigenvalues -- 2.31213 2.31600 2.32868 2.34184 2.34426 Beta virt. eigenvalues -- 2.35112 2.36772 2.37447 2.39006 2.40763 Beta virt. eigenvalues -- 2.42529 2.42853 2.44403 2.45009 2.45885 Beta virt. eigenvalues -- 2.49762 2.50323 2.51619 2.53818 2.54513 Beta virt. eigenvalues -- 2.55541 2.56652 2.57953 2.60646 2.62044 Beta virt. eigenvalues -- 2.64714 2.65583 2.67909 2.70571 2.71400 Beta virt. eigenvalues -- 2.72199 2.73782 2.75139 2.77413 2.79771 Beta virt. eigenvalues -- 2.82478 2.83937 2.86019 2.89565 2.91254 Beta virt. eigenvalues -- 2.93608 2.95544 2.96663 2.97950 2.99865 Beta virt. eigenvalues -- 3.01675 3.02971 3.05731 3.07103 3.09440 Beta virt. eigenvalues -- 3.10862 3.12586 3.14655 3.18793 3.19402 Beta virt. eigenvalues -- 3.21775 3.23416 3.24654 3.25911 3.28345 Beta virt. eigenvalues -- 3.29787 3.30549 3.33176 3.34365 3.35691 Beta virt. eigenvalues -- 3.35957 3.37446 3.38788 3.41297 3.42069 Beta virt. eigenvalues -- 3.43794 3.44571 3.45619 3.46102 3.46933 Beta virt. eigenvalues -- 3.48042 3.49925 3.50768 3.51134 3.52790 Beta virt. eigenvalues -- 3.53016 3.54220 3.54891 3.57113 3.57621 Beta virt. eigenvalues -- 3.58472 3.59045 3.60609 3.61103 3.61308 Beta virt. eigenvalues -- 3.61901 3.63564 3.64496 3.64858 3.66511 Beta virt. eigenvalues -- 3.67957 3.69046 3.69466 3.70750 3.72116 Beta virt. eigenvalues -- 3.73310 3.74607 3.75987 3.76277 3.77043 Beta virt. eigenvalues -- 3.78099 3.79429 3.80887 3.81525 3.83196 Beta virt. eigenvalues -- 3.84097 3.85378 3.86164 3.87587 3.89012 Beta virt. eigenvalues -- 3.90407 3.92111 3.92503 3.93710 3.94872 Beta virt. eigenvalues -- 3.95116 3.96845 3.97235 3.97741 4.00442 Beta virt. eigenvalues -- 4.02039 4.02960 4.04051 4.04962 4.05414 Beta virt. eigenvalues -- 4.07295 4.08291 4.09138 4.10693 4.11655 Beta virt. eigenvalues -- 4.11869 4.13241 4.14743 4.15425 4.16752 Beta virt. eigenvalues -- 4.18196 4.20371 4.20476 4.21908 4.23576 Beta virt. eigenvalues -- 4.26399 4.27339 4.28164 4.28847 4.31306 Beta virt. eigenvalues -- 4.33533 4.34283 4.36557 4.38175 4.39310 Beta virt. eigenvalues -- 4.41103 4.42317 4.42842 4.44126 4.45584 Beta virt. eigenvalues -- 4.47508 4.47610 4.50283 4.51376 4.52753 Beta virt. eigenvalues -- 4.52984 4.53587 4.55130 4.57125 4.57916 Beta virt. eigenvalues -- 4.58732 4.60553 4.61602 4.61969 4.62908 Beta virt. eigenvalues -- 4.64384 4.65428 4.66597 4.67795 4.68989 Beta virt. eigenvalues -- 4.71958 4.72947 4.74905 4.76819 4.78023 Beta virt. eigenvalues -- 4.79866 4.80156 4.82290 4.83779 4.85609 Beta virt. eigenvalues -- 4.86399 4.88808 4.89757 4.90624 4.93345 Beta virt. eigenvalues -- 4.94599 4.95807 4.97236 4.98767 4.99154 Beta virt. eigenvalues -- 5.02172 5.02792 5.03071 5.05513 5.07434 Beta virt. eigenvalues -- 5.07719 5.10418 5.11634 5.12825 5.14191 Beta virt. eigenvalues -- 5.14982 5.16595 5.17904 5.18443 5.19751 Beta virt. eigenvalues -- 5.20665 5.23308 5.23930 5.26032 5.26700 Beta virt. eigenvalues -- 5.28435 5.29269 5.30289 5.32587 5.34447 Beta virt. eigenvalues -- 5.34709 5.36527 5.38232 5.38790 5.42652 Beta virt. eigenvalues -- 5.42752 5.44475 5.45445 5.50832 5.52313 Beta virt. eigenvalues -- 5.53879 5.54053 5.56974 5.57557 5.61972 Beta virt. eigenvalues -- 5.63926 5.66432 5.67194 5.70665 5.75562 Beta virt. eigenvalues -- 5.78521 5.81080 5.82977 5.84085 5.86324 Beta virt. eigenvalues -- 5.88380 5.90332 5.91283 5.93916 5.94422 Beta virt. eigenvalues -- 5.96893 5.98714 5.99205 6.01736 6.05911 Beta virt. eigenvalues -- 6.08958 6.11176 6.13149 6.28352 6.33433 Beta virt. eigenvalues -- 6.37659 6.42711 6.44597 6.47796 6.49325 Beta virt. eigenvalues -- 6.54853 6.56066 6.56792 6.57791 6.58978 Beta virt. eigenvalues -- 6.60506 6.62711 6.65678 6.67421 6.68445 Beta virt. eigenvalues -- 6.71192 6.72200 6.74486 6.79782 6.84458 Beta virt. eigenvalues -- 6.88664 6.92837 6.97187 7.02746 7.05519 Beta virt. eigenvalues -- 7.07487 7.08691 7.15978 7.20133 7.23438 Beta virt. eigenvalues -- 7.24620 7.29675 7.33385 7.36723 7.41317 Beta virt. eigenvalues -- 7.47754 7.55003 7.72931 7.83463 7.95941 Beta virt. eigenvalues -- 7.99436 8.33791 8.44967 13.90084 15.47251 Beta virt. eigenvalues -- 16.26708 17.44536 17.69219 17.80163 17.91727 Beta virt. eigenvalues -- 18.35775 19.47982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.523012 0.601806 -0.046883 -0.014123 -0.164072 0.035086 2 C 0.601806 6.807710 0.338181 0.291887 -0.557698 -0.118760 3 H -0.046883 0.338181 0.429409 -0.011278 -0.037507 -0.062607 4 H -0.014123 0.291887 -0.011278 0.367741 0.081840 -0.004184 5 C -0.164072 -0.557698 -0.037507 0.081840 7.581213 -0.795373 6 C 0.035086 -0.118760 -0.062607 -0.004184 -0.795373 7.010712 7 H 0.009525 0.034638 -0.007795 -0.013012 0.084096 0.174994 8 H 0.008403 0.033731 -0.006021 0.011600 -0.245261 0.450737 9 C -0.004066 -0.010593 0.000277 0.004897 -0.046120 -0.095298 10 H 0.005608 0.001487 -0.028085 0.000606 -0.011692 -0.109552 11 C -0.001712 -0.017487 0.001385 0.001227 0.024212 0.075190 12 H -0.000067 0.001020 0.000407 0.000417 0.001767 0.011000 13 H -0.000160 -0.001892 0.000126 -0.000053 -0.005614 0.011873 14 H -0.000130 -0.000194 -0.000014 -0.000053 0.013082 -0.017067 15 C -0.079471 -0.183893 0.052199 -0.031400 -0.912754 -0.058210 16 H -0.017887 -0.048722 0.000827 -0.000542 -0.097212 0.010636 17 H -0.002629 -0.014725 0.001229 -0.001720 -0.089338 0.016865 18 H -0.005872 0.010077 0.003766 -0.002468 -0.093981 -0.053438 19 O -0.002593 0.121115 0.002672 -0.009513 -0.578216 0.204282 20 O 0.007606 0.009489 0.002454 -0.003901 -0.180569 0.108927 21 O 0.000790 -0.002904 -0.008037 -0.001914 0.033364 0.178909 22 H -0.000683 0.006021 -0.000467 -0.000510 -0.015619 -0.041919 7 8 9 10 11 12 1 H 0.009525 0.008403 -0.004066 0.005608 -0.001712 -0.000067 2 C 0.034638 0.033731 -0.010593 0.001487 -0.017487 0.001020 3 H -0.007795 -0.006021 0.000277 -0.028085 0.001385 0.000407 4 H -0.013012 0.011600 0.004897 0.000606 0.001227 0.000417 5 C 0.084096 -0.245261 -0.046120 -0.011692 0.024212 0.001767 6 C 0.174994 0.450737 -0.095298 -0.109552 0.075190 0.011000 7 H 0.546345 -0.081132 -0.023797 0.011032 -0.002427 -0.006861 8 H -0.081132 0.798932 -0.051103 0.024629 -0.055372 -0.001506 9 C -0.023797 -0.051103 5.713934 0.555368 -0.433322 -0.048601 10 H 0.011032 0.024629 0.555368 0.572047 -0.173851 -0.014427 11 C -0.002427 -0.055372 -0.433322 -0.173851 6.482580 0.435059 12 H -0.006861 -0.001506 -0.048601 -0.014427 0.435059 0.369651 13 H -0.004453 -0.003113 -0.068644 -0.030491 0.440248 -0.002753 14 H 0.013939 -0.024034 -0.018619 -0.005622 0.398883 0.000285 15 C -0.052816 -0.176074 -0.003058 -0.001175 -0.008616 -0.001427 16 H -0.009076 -0.007671 -0.001665 -0.001645 0.000884 0.000107 17 H -0.008345 -0.002620 0.004795 0.001960 -0.001327 -0.000197 18 H -0.011154 -0.041455 0.007225 -0.000390 -0.000981 -0.000242 19 O 0.000045 0.005518 -0.006397 0.008443 -0.005323 -0.000923 20 O -0.009728 0.001848 0.007314 -0.010449 -0.007393 0.000395 21 O 0.004920 -0.022010 -0.380514 -0.078552 0.067355 0.003017 22 H -0.007682 0.024294 0.070650 0.062958 -0.036582 -0.001248 13 14 15 16 17 18 1 H -0.000160 -0.000130 -0.079471 -0.017887 -0.002629 -0.005872 2 C -0.001892 -0.000194 -0.183893 -0.048722 -0.014725 0.010077 3 H 0.000126 -0.000014 0.052199 0.000827 0.001229 0.003766 4 H -0.000053 -0.000053 -0.031400 -0.000542 -0.001720 -0.002468 5 C -0.005614 0.013082 -0.912754 -0.097212 -0.089338 -0.093981 6 C 0.011873 -0.017067 -0.058210 0.010636 0.016865 -0.053438 7 H -0.004453 0.013939 -0.052816 -0.009076 -0.008345 -0.011154 8 H -0.003113 -0.024034 -0.176074 -0.007671 -0.002620 -0.041455 9 C -0.068644 -0.018619 -0.003058 -0.001665 0.004795 0.007225 10 H -0.030491 -0.005622 -0.001175 -0.001645 0.001960 -0.000390 11 C 0.440248 0.398883 -0.008616 0.000884 -0.001327 -0.000981 12 H -0.002753 0.000285 -0.001427 0.000107 -0.000197 -0.000242 13 H 0.376889 -0.009399 0.000327 0.000029 0.000024 0.000022 14 H -0.009399 0.380839 0.000712 0.000139 -0.000079 -0.000061 15 C 0.000327 0.000712 7.374023 0.466135 0.460116 0.506746 16 H 0.000029 0.000139 0.466135 0.403380 0.003493 0.002261 17 H 0.000024 -0.000079 0.460116 0.003493 0.374565 -0.002762 18 H 0.000022 -0.000061 0.506746 0.002261 -0.002762 0.427493 19 O 0.000629 -0.000940 0.080197 0.017889 0.000609 0.038120 20 O -0.000495 0.000045 0.013504 -0.002252 0.000557 -0.005098 21 O 0.026413 0.014033 -0.006733 0.000684 -0.000919 -0.000987 22 H -0.007776 -0.004175 0.003234 -0.000431 0.000373 0.000157 19 20 21 22 1 H -0.002593 0.007606 0.000790 -0.000683 2 C 0.121115 0.009489 -0.002904 0.006021 3 H 0.002672 0.002454 -0.008037 -0.000467 4 H -0.009513 -0.003901 -0.001914 -0.000510 5 C -0.578216 -0.180569 0.033364 -0.015619 6 C 0.204282 0.108927 0.178909 -0.041919 7 H 0.000045 -0.009728 0.004920 -0.007682 8 H 0.005518 0.001848 -0.022010 0.024294 9 C -0.006397 0.007314 -0.380514 0.070650 10 H 0.008443 -0.010449 -0.078552 0.062958 11 C -0.005323 -0.007393 0.067355 -0.036582 12 H -0.000923 0.000395 0.003017 -0.001248 13 H 0.000629 -0.000495 0.026413 -0.007776 14 H -0.000940 0.000045 0.014033 -0.004175 15 C 0.080197 0.013504 -0.006733 0.003234 16 H 0.017889 -0.002252 0.000684 -0.000431 17 H 0.000609 0.000557 -0.000919 0.000373 18 H 0.038120 -0.005098 -0.000987 0.000157 19 O 8.727510 -0.280312 0.004428 -0.000370 20 O -0.280312 8.813874 -0.035492 -0.020106 21 O 0.004428 -0.035492 8.970009 0.100164 22 H -0.000370 -0.020106 0.100164 0.600600 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001555 0.000134 0.003019 -0.002141 -0.006618 -0.000485 2 C 0.000134 -0.055243 -0.014567 0.015576 0.023774 0.055113 3 H 0.003019 -0.014567 0.001982 0.000637 -0.007340 0.014773 4 H -0.002141 0.015576 0.000637 -0.003028 0.000963 -0.008357 5 C -0.006618 0.023774 -0.007340 0.000963 -0.113434 0.094020 6 C -0.000485 0.055113 0.014773 -0.008357 0.094020 -0.124202 7 H 0.000125 -0.010266 -0.000178 0.000832 -0.031316 0.041217 8 H -0.000343 0.003846 -0.000620 0.000272 0.013935 -0.015596 9 C -0.000176 -0.001208 -0.002349 0.001087 0.016836 -0.016918 10 H 0.000005 -0.000030 -0.000101 0.000126 -0.002972 0.002415 11 C 0.000098 0.000490 -0.000033 -0.000187 -0.001332 0.000695 12 H -0.000021 -0.000059 -0.000066 0.000028 0.000650 -0.000887 13 H 0.000010 0.000255 -0.000015 0.000026 0.001734 -0.000524 14 H 0.000018 -0.000139 0.000067 -0.000054 -0.002494 0.001453 15 C 0.002630 0.004308 0.004976 -0.004796 -0.018779 -0.010556 16 H 0.000847 0.000974 0.000957 -0.001133 -0.014167 0.001164 17 H -0.000370 0.003906 0.000753 -0.000880 0.001574 -0.007135 18 H 0.000043 -0.001660 -0.000348 0.000375 0.008766 0.002471 19 O 0.002179 -0.022197 0.004057 -0.000282 0.008070 -0.031417 20 O -0.001507 -0.006369 -0.008200 0.001351 0.037139 -0.001597 21 O -0.000021 -0.000841 0.000093 0.000055 -0.000397 0.001696 22 H -0.000073 -0.000320 -0.001584 0.000272 0.000863 -0.002420 7 8 9 10 11 12 1 H 0.000125 -0.000343 -0.000176 0.000005 0.000098 -0.000021 2 C -0.010266 0.003846 -0.001208 -0.000030 0.000490 -0.000059 3 H -0.000178 -0.000620 -0.002349 -0.000101 -0.000033 -0.000066 4 H 0.000832 0.000272 0.001087 0.000126 -0.000187 0.000028 5 C -0.031316 0.013935 0.016836 -0.002972 -0.001332 0.000650 6 C 0.041217 -0.015596 -0.016918 0.002415 0.000695 -0.000887 7 H -0.013464 -0.001756 0.005397 -0.001288 0.000291 -0.000238 8 H -0.001756 0.003768 0.001071 -0.000036 0.001728 0.000105 9 C 0.005397 0.001071 -0.006740 0.002402 -0.001696 0.000843 10 H -0.001288 -0.000036 0.002402 -0.000712 0.000982 0.000304 11 C 0.000291 0.001728 -0.001696 0.000982 -0.001477 -0.000810 12 H -0.000238 0.000105 0.000843 0.000304 -0.000810 0.000871 13 H 0.000632 0.000044 -0.002690 0.000464 0.001484 -0.000403 14 H -0.000743 -0.000073 0.001813 -0.000212 -0.000230 -0.000023 15 C 0.008088 -0.007944 -0.002918 0.000000 0.000303 -0.000133 16 H 0.001052 -0.000946 -0.000538 -0.000034 0.000056 -0.000028 17 H 0.000968 -0.001163 0.000404 -0.000037 -0.000020 -0.000017 18 H -0.000698 0.003150 0.000184 0.000057 -0.000056 0.000062 19 O 0.000085 0.008636 0.001468 -0.000176 0.000301 0.000062 20 O 0.001819 -0.007095 -0.003002 0.000684 -0.000430 -0.000103 21 O -0.000246 -0.000206 0.002424 -0.001094 -0.000642 0.000075 22 H -0.000606 0.000923 0.001072 0.000156 -0.000022 0.000015 13 14 15 16 17 18 1 H 0.000010 0.000018 0.002630 0.000847 -0.000370 0.000043 2 C 0.000255 -0.000139 0.004308 0.000974 0.003906 -0.001660 3 H -0.000015 0.000067 0.004976 0.000957 0.000753 -0.000348 4 H 0.000026 -0.000054 -0.004796 -0.001133 -0.000880 0.000375 5 C 0.001734 -0.002494 -0.018779 -0.014167 0.001574 0.008766 6 C -0.000524 0.001453 -0.010556 0.001164 -0.007135 0.002471 7 H 0.000632 -0.000743 0.008088 0.001052 0.000968 -0.000698 8 H 0.000044 -0.000073 -0.007944 -0.000946 -0.001163 0.003150 9 C -0.002690 0.001813 -0.002918 -0.000538 0.000404 0.000184 10 H 0.000464 -0.000212 0.000000 -0.000034 -0.000037 0.000057 11 C 0.001484 -0.000230 0.000303 0.000056 -0.000020 -0.000056 12 H -0.000403 -0.000023 -0.000133 -0.000028 -0.000017 0.000062 13 H -0.000598 0.000780 -0.000141 0.000009 -0.000037 -0.000019 14 H 0.000780 -0.000657 0.000329 0.000028 0.000045 -0.000025 15 C -0.000141 0.000329 0.024586 0.007320 -0.000189 -0.008915 16 H 0.000009 0.000028 0.007320 0.005601 0.000776 -0.004691 17 H -0.000037 0.000045 -0.000189 0.000776 -0.002632 0.003081 18 H -0.000019 -0.000025 -0.008915 -0.004691 0.003081 -0.001366 19 O 0.000016 -0.000093 0.009413 0.004041 0.000860 -0.000773 20 O -0.000205 0.000349 0.000683 0.000128 -0.000006 -0.000123 21 O -0.000839 0.000110 0.000109 0.000028 -0.000003 0.000007 22 H 0.000129 -0.000107 -0.000314 -0.000027 0.000018 0.000020 19 20 21 22 1 H 0.002179 -0.001507 -0.000021 -0.000073 2 C -0.022197 -0.006369 -0.000841 -0.000320 3 H 0.004057 -0.008200 0.000093 -0.001584 4 H -0.000282 0.001351 0.000055 0.000272 5 C 0.008070 0.037139 -0.000397 0.000863 6 C -0.031417 -0.001597 0.001696 -0.002420 7 H 0.000085 0.001819 -0.000246 -0.000606 8 H 0.008636 -0.007095 -0.000206 0.000923 9 C 0.001468 -0.003002 0.002424 0.001072 10 H -0.000176 0.000684 -0.001094 0.000156 11 C 0.000301 -0.000430 -0.000642 -0.000022 12 H 0.000062 -0.000103 0.000075 0.000015 13 H 0.000016 -0.000205 -0.000839 0.000129 14 H -0.000093 0.000349 0.000110 -0.000107 15 C 0.009413 0.000683 0.000109 -0.000314 16 H 0.004041 0.000128 0.000028 -0.000027 17 H 0.000860 -0.000006 -0.000003 0.000018 18 H -0.000773 -0.000123 0.000007 0.000020 19 O 0.494613 -0.165182 -0.000051 0.003857 20 O -0.165182 0.836523 0.000255 -0.008193 21 O -0.000051 0.000255 0.007832 0.000534 22 H 0.003857 -0.008193 0.000534 -0.000880 Mulliken charges and spin densities: 1 2 1 H 0.148513 -0.001095 2 C -1.300296 -0.004523 3 H 0.375764 -0.004088 4 H 0.334458 0.000740 5 C 2.011450 0.009476 6 C -0.932805 -0.005078 7 H 0.358745 -0.000294 8 H 0.357679 0.001701 9 C 0.827340 -0.003233 10 H 0.221793 0.000902 11 C -1.182631 -0.000505 12 H 0.255127 0.000227 13 H 0.278261 0.000112 14 H 0.258431 0.000143 15 C -1.441568 0.008058 16 H 0.280639 0.001415 17 H 0.260074 -0.000102 18 H 0.223023 -0.000457 19 O -0.326870 0.317489 20 O -0.410221 0.676920 21 O -0.866022 0.008880 22 H 0.269115 -0.006687 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.441561 -0.008966 5 C 2.011450 0.009476 6 C -0.216380 -0.003671 9 C 1.049133 -0.002331 11 C -0.390812 -0.000023 15 C -0.677832 0.008914 19 O -0.326870 0.317489 20 O -0.410221 0.676920 21 O -0.596907 0.002192 Electronic spatial extent (au): = 1377.5370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4900 Y= -3.6938 Z= 1.1316 Tot= 4.1406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7843 YY= -58.9986 ZZ= -55.0711 XY= -0.3491 XZ= -0.5655 YZ= 1.4967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1663 YY= -1.3806 ZZ= 2.5469 XY= -0.3491 XZ= -0.5655 YZ= 1.4967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.8805 YYY= 5.7475 ZZZ= -3.4193 XYY= -2.6369 XXY= -8.4508 XXZ= 3.2043 XZZ= -1.9629 YZZ= 3.4753 YYZ= 2.3168 XYZ= -1.2141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1066.4350 YYYY= -463.3745 ZZZZ= -245.2937 XXXY= -13.4193 XXXZ= 2.9953 YYYX= 3.6711 YYYZ= -3.7315 ZZZX= 2.8744 ZZZY= -0.5854 XXYY= -277.6608 XXZZ= -220.7380 YYZZ= -120.2852 XXYZ= 4.1413 YYXZ= 0.9618 ZZXY= -0.5841 N-N= 5.070889728290D+02 E-N=-2.093897552808D+03 KE= 4.590021508208D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00023 -1.02990 -0.36749 -0.34354 2 C(13) 0.00239 2.68486 0.95803 0.89557 3 H(1) -0.00018 -0.81307 -0.29012 -0.27121 4 H(1) -0.00037 -1.66332 -0.59351 -0.55482 5 C(13) -0.00894 -10.05281 -3.58709 -3.35326 6 C(13) 0.00921 10.34944 3.69294 3.45220 7 H(1) -0.00004 -0.19852 -0.07084 -0.06622 8 H(1) -0.00026 -1.18245 -0.42193 -0.39442 9 C(13) -0.00034 -0.37964 -0.13546 -0.12663 10 H(1) 0.00005 0.20318 0.07250 0.06777 11 C(13) -0.00012 -0.12990 -0.04635 -0.04333 12 H(1) 0.00011 0.47764 0.17043 0.15932 13 H(1) 0.00015 0.68906 0.24587 0.22985 14 H(1) 0.00000 -0.01905 -0.00680 -0.00636 15 C(13) -0.00115 -1.28811 -0.45963 -0.42967 16 H(1) -0.00002 -0.09988 -0.03564 -0.03331 17 H(1) -0.00043 -1.93848 -0.69170 -0.64661 18 H(1) -0.00008 -0.34582 -0.12340 -0.11535 19 O(17) 0.04219 -25.57372 -9.12534 -8.53047 20 O(17) 0.04012 -24.31972 -8.67788 -8.11218 21 O(17) 0.00008 -0.04691 -0.01674 -0.01565 22 H(1) -0.00062 -2.79307 -0.99664 -0.93167 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002895 -0.000976 0.003871 2 Atom -0.013927 -0.004240 0.018167 3 Atom -0.006929 -0.001502 0.008431 4 Atom -0.003365 0.002566 0.000799 5 Atom -0.005576 0.009548 -0.003972 6 Atom 0.007416 0.004096 -0.011512 7 Atom -0.001226 0.004368 -0.003142 8 Atom 0.000598 0.002170 -0.002768 9 Atom 0.003837 0.000036 -0.003873 10 Atom 0.001370 -0.000551 -0.000819 11 Atom 0.001731 -0.000070 -0.001661 12 Atom 0.000628 0.000332 -0.000960 13 Atom 0.001513 -0.000536 -0.000977 14 Atom 0.001431 -0.000288 -0.001143 15 Atom -0.004229 0.009171 -0.004942 16 Atom 0.000142 0.004723 -0.004865 17 Atom -0.002268 0.004520 -0.002252 18 Atom -0.003758 0.006285 -0.002527 19 Atom 0.321824 -0.818322 0.496497 20 Atom 0.512468 -1.441028 0.928561 21 Atom 0.039613 -0.020859 -0.018754 22 Atom 0.031361 -0.015725 -0.015637 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002911 -0.004406 -0.006112 2 Atom 0.000491 0.003723 -0.004635 3 Atom -0.000950 0.004027 -0.008686 4 Atom -0.000935 0.000803 -0.004250 5 Atom -0.003631 0.001234 -0.006292 6 Atom -0.015898 -0.002876 0.001859 7 Atom -0.003031 0.000104 -0.000427 8 Atom -0.007062 -0.004011 0.004450 9 Atom -0.004088 0.001714 -0.001339 10 Atom -0.002984 0.002927 -0.002082 11 Atom -0.001616 0.000277 -0.000058 12 Atom -0.001421 0.000267 -0.000259 13 Atom -0.001042 0.000421 -0.000124 14 Atom -0.001556 -0.000562 0.000362 15 Atom 0.002613 -0.000977 0.000836 16 Atom 0.006948 -0.000226 -0.000097 17 Atom 0.001164 -0.000234 -0.000549 18 Atom 0.002502 0.000891 0.004365 19 Atom -0.214695 -1.277958 0.154745 20 Atom -0.264390 -2.161903 0.263471 21 Atom -0.009442 0.018193 -0.003852 22 Atom -0.006792 0.010041 -0.000429 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.752 -0.982 -0.918 0.4068 0.6520 0.6399 1 H(1) Bbb -0.0050 -2.668 -0.952 -0.890 0.8330 -0.5523 0.0332 Bcc 0.0102 5.420 1.934 1.808 -0.3750 -0.5195 0.7678 Baa -0.0145 -1.940 -0.692 -0.647 0.9862 -0.1052 -0.1275 2 C(13) Bbb -0.0050 -0.672 -0.240 -0.224 0.1267 0.9764 0.1749 Bcc 0.0195 2.612 0.932 0.871 0.1061 -0.1887 0.9763 Baa -0.0084 -4.489 -1.602 -1.497 0.8325 -0.3855 -0.3978 3 H(1) Bbb -0.0058 -3.095 -1.104 -1.032 0.5223 0.7856 0.3317 Bcc 0.0142 7.584 2.706 2.530 0.1846 -0.4839 0.8554 Baa -0.0035 -1.881 -0.671 -0.627 0.9911 0.0754 -0.1099 4 H(1) Bbb -0.0027 -1.417 -0.506 -0.473 0.0373 0.6347 0.7718 Bcc 0.0062 3.299 1.177 1.100 -0.1279 0.7690 -0.6263 Baa -0.0066 -0.884 -0.316 -0.295 0.6178 0.4024 0.6756 5 C(13) Bbb -0.0062 -0.836 -0.298 -0.279 0.7594 -0.0826 -0.6453 Bcc 0.0128 1.720 0.614 0.574 -0.2039 0.9117 -0.3566 Baa -0.0120 -1.612 -0.575 -0.538 0.2648 0.1513 0.9524 6 C(13) Bbb -0.0101 -1.350 -0.482 -0.450 0.6179 0.7316 -0.2880 Bcc 0.0221 2.963 1.057 0.988 0.7403 -0.6648 -0.1002 Baa -0.0032 -1.693 -0.604 -0.565 0.0924 0.0933 0.9913 7 H(1) Bbb -0.0025 -1.357 -0.484 -0.453 0.9118 0.3922 -0.1219 Bcc 0.0057 3.050 1.088 1.017 -0.4002 0.9151 -0.0489 Baa -0.0057 -3.053 -1.089 -1.018 0.7582 0.6501 0.0502 8 H(1) Bbb -0.0054 -2.859 -1.020 -0.954 0.2238 -0.3317 0.9164 Bcc 0.0111 5.912 2.110 1.972 -0.6124 0.6836 0.3970 Baa -0.0043 -0.581 -0.207 -0.194 -0.1032 0.2020 0.9739 9 C(13) Bbb -0.0025 -0.342 -0.122 -0.114 0.5568 0.8231 -0.1117 Bcc 0.0069 0.923 0.329 0.308 0.8242 -0.5308 0.1974 Baa -0.0029 -1.521 -0.543 -0.507 -0.5439 0.0524 0.8375 10 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 0.4539 0.8578 0.2412 Bcc 0.0056 2.969 1.059 0.990 0.7058 -0.5113 0.4903 Baa -0.0017 -0.227 -0.081 -0.076 -0.1197 -0.0840 0.9892 11 C(13) Bbb -0.0010 -0.135 -0.048 -0.045 0.4937 0.8594 0.1327 Bcc 0.0027 0.362 0.129 0.121 0.8613 -0.5043 0.0615 Baa -0.0010 -0.539 -0.192 -0.180 0.0523 0.2422 0.9688 12 H(1) Bbb -0.0009 -0.505 -0.180 -0.168 0.6745 0.7069 -0.2132 Bcc 0.0020 1.044 0.372 0.348 0.7364 -0.6646 0.1264 Baa -0.0011 -0.569 -0.203 -0.190 -0.2946 -0.3737 0.8795 13 H(1) Bbb -0.0009 -0.506 -0.180 -0.169 0.2805 0.8460 0.4534 Bcc 0.0020 1.074 0.383 0.358 0.9135 -0.3803 0.1444 Baa -0.0013 -0.681 -0.243 -0.227 -0.0300 -0.3853 0.9223 14 H(1) Bbb -0.0012 -0.639 -0.228 -0.213 0.5320 0.7750 0.3410 Bcc 0.0025 1.319 0.471 0.440 0.8462 -0.5009 -0.1817 Baa -0.0060 -0.801 -0.286 -0.267 0.6496 -0.1533 0.7447 15 C(13) Bbb -0.0037 -0.500 -0.178 -0.167 0.7383 -0.1064 -0.6660 Bcc 0.0097 1.300 0.464 0.434 0.1813 0.9824 0.0440 Baa -0.0050 -2.669 -0.952 -0.890 0.5961 -0.4191 0.6848 16 H(1) Bbb -0.0047 -2.534 -0.904 -0.845 -0.5488 0.4100 0.7285 Bcc 0.0098 5.203 1.856 1.735 0.5861 0.8101 -0.0144 Baa -0.0025 -1.357 -0.484 -0.452 0.8615 -0.1034 0.4971 17 H(1) Bbb -0.0022 -1.184 -0.423 -0.395 -0.4800 0.1533 0.8638 Bcc 0.0048 2.541 0.907 0.847 0.1655 0.9828 -0.0824 Baa -0.0044 -2.374 -0.847 -0.792 0.6949 -0.4039 0.5950 18 H(1) Bbb -0.0042 -2.240 -0.799 -0.747 -0.6880 -0.1329 0.7134 Bcc 0.0086 4.614 1.647 1.539 0.2091 0.9051 0.3702 Baa -0.9111 65.927 23.524 21.991 0.6202 0.6074 0.4963 19 O(17) Bbb -0.8056 58.293 20.800 19.444 -0.3902 0.7878 -0.4766 Bcc 1.7167 -124.219 -44.325 -41.435 -0.6805 0.1019 0.7256 Baa -1.4835 107.345 38.303 35.806 0.4186 0.8637 0.2808 20 O(17) Bbb -1.4407 104.251 37.199 34.775 0.6129 -0.4968 0.6145 Bcc 2.9242 -211.596 -75.503 -70.581 -0.6702 0.0851 0.7373 Baa -0.0245 1.774 0.633 0.592 -0.1814 0.4514 0.8737 21 O(17) Bbb -0.0218 1.579 0.564 0.527 0.2542 0.8798 -0.4018 Bcc 0.0463 -3.354 -1.197 -1.119 0.9500 -0.1492 0.2743 Baa -0.0182 -9.730 -3.472 -3.246 -0.2371 -0.4990 0.8335 22 H(1) Bbb -0.0161 -8.584 -3.063 -2.863 0.0133 0.8562 0.5164 Bcc 0.0343 18.314 6.535 6.109 0.9714 -0.1335 0.1964 --------------------------------------------------------------------------------- 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 0.003544474 -0.000570498 -0.001417430 2 6 0.000234091 -0.000523739 -0.001224432 3 1 -0.001242376 -0.002410650 -0.002117067 4 1 -0.000759322 0.002954430 -0.002295517 5 6 -0.000948402 0.004798342 -0.001525070 6 6 -0.000323493 -0.000241944 0.000826978 7 1 -0.000285772 0.003623804 -0.000204981 8 1 -0.000364123 -0.000213821 0.003480257 9 6 0.000151232 0.004540803 -0.001960762 10 1 0.000110115 0.000040306 -0.003327164 11 6 -0.000814784 0.000067158 0.000297734 12 1 -0.000345473 0.003778456 -0.001172283 13 1 -0.003396956 -0.001596118 -0.001491144 14 1 -0.001109520 0.000125796 0.003666389 15 6 0.000892869 0.000297111 0.000593379 16 1 0.003830978 -0.000650682 -0.000348196 17 1 -0.000054394 0.003671301 -0.001199558 18 1 0.000126682 0.000640284 0.003782745 19 8 0.011668403 0.010121963 0.009837602 20 8 -0.009156153 -0.018741612 -0.006354482 21 8 -0.010516442 -0.002876794 0.003321917 22 1 0.008758365 -0.006833897 -0.001168917 ------------------------------------------------------------------- Cartesian Forces: Max 0.018741612 RMS 0.004421919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021762481 RMS 0.003408783 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00275 0.00358 0.00402 Eigenvalues --- 0.00409 0.01361 0.02749 0.03747 0.04501 Eigenvalues --- 0.04618 0.04771 0.05520 0.05533 0.05550 Eigenvalues --- 0.05647 0.05683 0.05734 0.05740 0.07158 Eigenvalues --- 0.07445 0.09542 0.13059 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16302 Eigenvalues --- 0.16726 0.19925 0.22073 0.25000 0.27990 Eigenvalues --- 0.28345 0.29349 0.29657 0.29701 0.31641 Eigenvalues --- 0.33415 0.33807 0.33902 0.34066 0.34087 Eigenvalues --- 0.34159 0.34212 0.34231 0.34242 0.34252 Eigenvalues --- 0.34277 0.34513 0.41716 0.52471 0.62647 RFO step: Lambda=-3.32991285D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04434531 RMS(Int)= 0.00045676 Iteration 2 RMS(Cart)= 0.00075658 RMS(Int)= 0.00001196 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06942 -0.00382 0.00000 -0.01104 -0.01104 2.05838 R2 2.06472 -0.00328 0.00000 -0.00942 -0.00942 2.05530 R3 2.07062 -0.00374 0.00000 -0.01085 -0.01085 2.05977 R4 2.88565 -0.00724 0.00000 -0.02409 -0.02409 2.86155 R5 2.92160 -0.00832 0.00000 -0.02939 -0.02939 2.89221 R6 2.89280 -0.00680 0.00000 -0.02292 -0.02292 2.86988 R7 2.84807 -0.00959 0.00000 -0.03001 -0.03001 2.81806 R8 2.07657 -0.00363 0.00000 -0.01065 -0.01065 2.06593 R9 2.07496 -0.00348 0.00000 -0.01017 -0.01017 2.06480 R10 2.91390 -0.00762 0.00000 -0.02656 -0.02656 2.88734 R11 2.08328 -0.00331 0.00000 -0.00981 -0.00981 2.07348 R12 2.88653 -0.00623 0.00000 -0.02078 -0.02078 2.86575 R13 2.69287 -0.01009 0.00000 -0.02399 -0.02399 2.66888 R14 2.07183 -0.00395 0.00000 -0.01147 -0.01147 2.06036 R15 2.06865 -0.00402 0.00000 -0.01161 -0.01161 2.05704 R16 2.07219 -0.00378 0.00000 -0.01099 -0.01099 2.06120 R17 2.06908 -0.00385 0.00000 -0.01114 -0.01114 2.05793 R18 2.06924 -0.00381 0.00000 -0.01102 -0.01102 2.05822 R19 2.06974 -0.00378 0.00000 -0.01093 -0.01093 2.05880 R20 2.48905 -0.02176 0.00000 -0.03455 -0.03455 2.45450 R21 1.84151 -0.01106 0.00000 -0.02094 -0.02094 1.82057 A1 1.89219 0.00088 0.00000 0.00581 0.00581 1.89800 A2 1.89064 0.00071 0.00000 0.00574 0.00574 1.89638 A3 1.92615 -0.00036 0.00000 -0.00132 -0.00132 1.92483 A4 1.89062 0.00078 0.00000 0.00304 0.00300 1.89362 A5 1.95058 -0.00122 0.00000 -0.00815 -0.00817 1.94241 A6 1.91232 -0.00070 0.00000 -0.00453 -0.00455 1.90777 A7 2.00571 -0.00100 0.00000 -0.00978 -0.00978 1.99593 A8 1.94971 0.00065 0.00000 0.00433 0.00432 1.95403 A9 1.88350 0.00010 0.00000 0.00061 0.00057 1.88407 A10 1.92118 0.00008 0.00000 0.00033 0.00033 1.92152 A11 1.92900 0.00024 0.00000 0.00050 0.00048 1.92948 A12 1.75843 0.00008 0.00000 0.00613 0.00612 1.76455 A13 1.83369 0.00128 0.00000 0.00594 0.00592 1.83962 A14 1.89283 0.00093 0.00000 0.00154 0.00152 1.89435 A15 2.10084 -0.00379 0.00000 -0.01886 -0.01888 2.08195 A16 1.85756 -0.00034 0.00000 0.00617 0.00613 1.86369 A17 1.86670 0.00078 0.00000 0.00262 0.00262 1.86932 A18 1.89763 0.00140 0.00000 0.00538 0.00533 1.90296 A19 1.90241 0.00023 0.00000 -0.00168 -0.00168 1.90074 A20 1.93033 -0.00069 0.00000 -0.00373 -0.00372 1.92662 A21 1.97681 -0.00093 0.00000 -0.00726 -0.00726 1.96955 A22 1.88784 0.00016 0.00000 0.00420 0.00418 1.89202 A23 1.91094 -0.00002 0.00000 0.00150 0.00146 1.91240 A24 1.85325 0.00130 0.00000 0.00768 0.00766 1.86091 A25 1.94112 -0.00039 0.00000 -0.00268 -0.00269 1.93844 A26 1.91390 -0.00030 0.00000 -0.00122 -0.00122 1.91268 A27 1.92944 -0.00073 0.00000 -0.00481 -0.00482 1.92462 A28 1.89423 0.00043 0.00000 0.00327 0.00327 1.89751 A29 1.89852 0.00047 0.00000 0.00177 0.00175 1.90027 A30 1.88540 0.00058 0.00000 0.00403 0.00403 1.88943 A31 1.93249 -0.00056 0.00000 -0.00314 -0.00314 1.92935 A32 1.91468 -0.00065 0.00000 -0.00425 -0.00426 1.91042 A33 1.93881 -0.00070 0.00000 -0.00426 -0.00426 1.93455 A34 1.89094 0.00061 0.00000 0.00373 0.00372 1.89467 A35 1.89425 0.00073 0.00000 0.00499 0.00498 1.89924 A36 1.89150 0.00063 0.00000 0.00335 0.00334 1.89484 A37 2.00892 -0.00344 0.00000 -0.01356 -0.01356 1.99536 A38 1.89497 -0.00287 0.00000 -0.01759 -0.01759 1.87737 D1 -3.06163 -0.00010 0.00000 -0.00140 -0.00139 -3.06302 D2 -0.85684 -0.00026 0.00000 -0.00535 -0.00535 -0.86219 D3 1.06061 0.00021 0.00000 0.00433 0.00433 1.06493 D4 1.11450 -0.00016 0.00000 -0.00241 -0.00240 1.11210 D5 -2.96389 -0.00032 0.00000 -0.00636 -0.00636 -2.97025 D6 -1.04645 0.00015 0.00000 0.00332 0.00332 -1.04313 D7 -0.98123 0.00011 0.00000 0.00203 0.00203 -0.97920 D8 1.22356 -0.00005 0.00000 -0.00191 -0.00193 1.22164 D9 3.14100 0.00042 0.00000 0.00776 0.00775 -3.13443 D10 1.42173 0.00003 0.00000 0.02891 0.02890 1.45063 D11 -2.88068 0.00067 0.00000 0.03947 0.03947 -2.84121 D12 -0.68158 0.00040 0.00000 0.03284 0.03286 -0.64872 D13 -0.79765 -0.00012 0.00000 0.03062 0.03060 -0.76705 D14 1.18312 0.00052 0.00000 0.04119 0.04117 1.22429 D15 -2.90096 0.00025 0.00000 0.03455 0.03456 -2.86640 D16 -2.72482 -0.00038 0.00000 0.02288 0.02287 -2.70195 D17 -0.74406 0.00026 0.00000 0.03345 0.03344 -0.71061 D18 1.45505 -0.00001 0.00000 0.02681 0.02683 1.48188 D19 1.02754 0.00037 0.00000 0.00516 0.00517 1.03271 D20 -1.05866 0.00037 0.00000 0.00522 0.00523 -1.05343 D21 3.13364 0.00045 0.00000 0.00650 0.00651 3.14015 D22 -3.00542 -0.00039 0.00000 -0.00421 -0.00421 -3.00963 D23 1.19156 -0.00039 0.00000 -0.00415 -0.00415 1.18741 D24 -0.89932 -0.00031 0.00000 -0.00286 -0.00287 -0.90219 D25 -0.96860 -0.00005 0.00000 -0.00042 -0.00043 -0.96902 D26 -3.05480 -0.00004 0.00000 -0.00036 -0.00037 -3.05517 D27 1.13750 0.00003 0.00000 0.00092 0.00091 1.13842 D28 0.98735 -0.00059 0.00000 -0.00337 -0.00338 0.98397 D29 -1.21928 0.00044 0.00000 0.00824 0.00824 -1.21104 D30 3.03288 0.00021 0.00000 0.00452 0.00452 3.03740 D31 0.82375 0.00011 0.00000 0.02552 0.02553 0.84928 D32 2.89711 0.00004 0.00000 0.02738 0.02739 2.92450 D33 -1.30812 0.00059 0.00000 0.02972 0.02973 -1.27839 D34 -1.26318 0.00030 0.00000 0.02820 0.02820 -1.23498 D35 0.81018 0.00023 0.00000 0.03006 0.03006 0.84023 D36 2.88812 0.00079 0.00000 0.03240 0.03240 2.92053 D37 3.02063 -0.00039 0.00000 0.01704 0.01704 3.03767 D38 -1.18919 -0.00046 0.00000 0.01891 0.01890 -1.17030 D39 0.88875 0.00009 0.00000 0.02125 0.02124 0.91000 D40 -1.09897 -0.00013 0.00000 0.00112 0.00111 -1.09786 D41 3.08897 -0.00023 0.00000 -0.00046 -0.00047 3.08851 D42 1.01200 -0.00030 0.00000 -0.00171 -0.00171 1.01030 D43 0.98321 -0.00016 0.00000 -0.00054 -0.00055 0.98265 D44 -1.11203 -0.00025 0.00000 -0.00212 -0.00213 -1.11416 D45 3.09418 -0.00033 0.00000 -0.00336 -0.00337 3.09081 D46 3.03294 0.00058 0.00000 0.00729 0.00730 3.04025 D47 0.93770 0.00049 0.00000 0.00571 0.00573 0.94343 D48 -1.13927 0.00041 0.00000 0.00447 0.00449 -1.13478 D49 0.89923 -0.00009 0.00000 -0.00944 -0.00943 0.88981 D50 -1.22788 0.00027 0.00000 -0.00340 -0.00340 -1.23128 D51 3.02103 -0.00062 0.00000 -0.01323 -0.01324 3.00778 Item Value Threshold Converged? Maximum Force 0.021762 0.000450 NO RMS Force 0.003409 0.000300 NO Maximum Displacement 0.132891 0.001800 NO RMS Displacement 0.044223 0.001200 NO Predicted change in Energy=-1.708014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.249406 -0.084621 1.764203 2 6 0 -1.203824 -0.254595 1.510582 3 1 0 -0.613133 0.577531 1.886835 4 1 0 -0.869288 -1.167126 2.003971 5 6 0 -1.045322 -0.408438 0.012509 6 6 0 0.374175 -0.759567 -0.439307 7 1 0 0.455762 -1.843649 -0.324055 8 1 0 0.460821 -0.548505 -1.507865 9 6 0 1.565381 -0.139295 0.289262 10 1 0 1.422557 -0.259365 1.370517 11 6 0 2.850059 -0.842095 -0.104965 12 1 0 2.830912 -1.890402 0.194076 13 1 0 3.695278 -0.356106 0.379122 14 1 0 2.995797 -0.785651 -1.184451 15 6 0 -2.037521 -1.403000 -0.564343 16 1 0 -3.059099 -1.086225 -0.359457 17 1 0 -1.879323 -2.379360 -0.108311 18 1 0 -1.908620 -1.498463 -1.641943 19 8 0 -1.501179 0.857601 -0.630276 20 8 0 -0.886266 1.922090 -0.210999 21 8 0 1.743073 1.228236 -0.015526 22 1 0 0.895727 1.667697 0.114974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089246 0.000000 3 H 1.769427 1.087620 0.000000 4 H 1.770319 1.089981 1.767248 0.000000 5 C 2.150141 1.514269 2.161485 2.138344 0.000000 6 C 3.492017 2.558738 2.858941 2.771626 1.530490 7 H 3.843558 2.940273 3.448577 2.762815 2.103892 8 H 4.273985 3.459544 3.734344 3.805900 2.144673 9 C 4.090359 3.028764 2.794996 3.150282 2.639090 10 H 3.697139 2.630117 2.260756 2.545162 2.820786 11 C 5.483803 4.403307 4.239848 4.287984 3.921205 12 H 5.615672 4.548422 4.562628 4.182144 4.153838 13 H 6.109945 5.029086 4.659108 4.912551 4.755043 14 H 6.057900 5.018170 4.931069 5.024981 4.231506 15 C 2.684241 2.513801 3.458274 2.831367 1.518675 16 H 2.483696 2.762372 3.714386 3.222981 2.157094 17 H 2.984812 2.755311 3.785109 2.636554 2.143523 18 H 3.703636 3.461554 4.294219 3.805612 2.161169 19 O 2.679769 2.430776 2.683825 3.382021 1.491253 20 O 3.128333 2.793321 2.506661 3.801268 2.346618 21 O 4.564090 3.634831 3.097435 4.079285 3.233363 22 H 3.960106 3.170338 2.569945 3.836641 2.844030 6 7 8 9 10 6 C 0.000000 7 H 1.093241 0.000000 8 H 1.092644 1.754660 0.000000 9 C 1.527914 2.124202 2.148760 0.000000 10 H 2.150527 2.513209 3.048544 1.097236 0.000000 11 C 2.499720 2.604567 2.786177 1.516490 2.134100 12 H 2.777683 2.431457 3.211639 2.162638 2.455149 13 H 3.444174 3.633415 3.749594 2.142789 2.481428 14 H 2.725586 2.882953 2.566503 2.153066 3.046296 15 C 2.499184 2.543300 2.803945 3.912352 4.125982 16 H 3.449703 3.595719 3.741366 4.764801 4.874602 17 H 2.794914 2.405443 3.284365 4.128189 4.193295 18 H 2.683925 2.728788 2.556295 4.200663 4.659079 19 O 2.483677 3.349649 2.568412 3.353080 3.714703 20 O 2.971888 3.999327 3.098443 3.241936 3.548325 21 O 2.450476 3.344973 2.651049 1.412308 2.058350 22 H 2.543787 3.565932 2.781062 1.934951 2.359557 11 12 13 14 15 11 C 0.000000 12 H 1.090293 0.000000 13 H 1.088541 1.770716 0.000000 14 H 1.090740 1.774260 1.765940 0.000000 15 C 4.941061 4.951202 5.903482 5.108811 0.000000 16 H 5.919672 5.970371 6.833753 6.118229 1.089011 17 H 4.972952 4.745191 5.950406 5.240685 1.089161 18 H 5.043624 5.097818 6.065753 4.977017 1.089472 19 O 4.700872 5.195969 5.430943 4.819770 2.324291 20 O 4.648881 5.340094 5.150628 4.832172 3.536448 21 O 2.349402 3.309567 2.544994 2.644134 4.638696 22 H 3.188549 4.051083 3.464541 3.481051 4.300535 16 17 18 19 20 16 H 0.000000 17 H 1.768373 0.000000 18 H 1.771528 1.768860 0.000000 19 O 2.505777 3.300509 2.596250 0.000000 20 O 3.713920 4.415788 3.846166 1.298864 0.000000 21 O 5.341899 5.113230 4.838903 3.322719 2.726366 22 H 4.842502 4.912172 4.579922 2.637577 1.829337 21 22 21 O 0.000000 22 H 0.963406 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.230198 -0.067609 1.790177 2 6 0 -1.187288 -0.238382 1.526298 3 1 0 -0.593449 0.597252 1.889601 4 1 0 -0.846238 -1.146734 2.022926 5 6 0 -1.045195 -0.403540 0.027784 6 6 0 0.369626 -0.756573 -0.437025 7 1 0 0.453760 -1.839650 -0.314384 8 1 0 0.444191 -0.553622 -1.508063 9 6 0 1.568092 -0.129429 0.273532 10 1 0 1.437386 -0.241356 1.357190 11 6 0 2.849155 -0.833829 -0.129507 12 1 0 2.834553 -1.879831 0.177749 13 1 0 3.699107 -0.343217 0.341451 14 1 0 2.982869 -0.785509 -1.210941 15 6 0 -2.042547 -1.403582 -0.530408 16 1 0 -3.062167 -1.086361 -0.316651 17 1 0 -1.878161 -2.376241 -0.068691 18 1 0 -1.925468 -1.507168 -1.608607 19 8 0 -1.509630 0.857032 -0.619591 20 8 0 -0.891368 1.925378 -0.215317 21 8 0 1.740789 1.235917 -0.043672 22 1 0 0.894422 1.675440 0.092836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3040876 1.1911031 0.9688691 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.3254545993 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.3102392438 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005255 -0.002925 -0.000426 Ang= 0.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050574749 A.U. after 17 cycles NFock= 17 Conv=0.54D-08 -V/T= 2.0059 = 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 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 0.000049895 0.000000841 0.000253656 2 6 -0.000602437 -0.000265416 0.000996692 3 1 -0.000313566 -0.000218300 0.000344148 4 1 -0.000077587 0.000221531 0.000131059 5 6 -0.002541775 0.001895646 -0.001947968 6 6 0.000471646 -0.001135743 0.000082592 7 1 0.000011989 0.000146571 -0.000331480 8 1 0.000349601 -0.000109247 -0.000034963 9 6 0.001974242 0.001998860 -0.001820399 10 1 0.000458003 -0.000757361 0.000178965 11 6 0.000326267 -0.000590113 0.000625254 12 1 0.000205254 -0.000051837 -0.000105532 13 1 0.000216452 -0.000184276 -0.000085185 14 1 0.000020084 0.000020725 -0.000004481 15 6 -0.000397233 -0.000823069 0.000501498 16 1 -0.000169922 -0.000207952 -0.000128611 17 1 -0.000209466 -0.000018179 -0.000171077 18 1 -0.000026041 -0.000081997 -0.000026457 19 8 0.004095972 0.002440122 0.003201966 20 8 -0.005118761 -0.001857805 -0.002507467 21 8 0.000435373 -0.001625540 0.001876444 22 1 0.000842010 0.001202541 -0.001028653 ------------------------------------------------------------------- Cartesian Forces: Max 0.005118761 RMS 0.001292316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008153960 RMS 0.001587609 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.39D-03 DEPred=-1.71D-03 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8190D-01 Trust test= 8.15D-01 RLast= 1.61D-01 DXMaxT set to 4.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00239 0.00280 0.00358 0.00402 Eigenvalues --- 0.00409 0.01355 0.02859 0.03749 0.04522 Eigenvalues --- 0.04695 0.04798 0.05571 0.05579 0.05586 Eigenvalues --- 0.05726 0.05757 0.05767 0.05838 0.07160 Eigenvalues --- 0.07359 0.09349 0.12936 0.15747 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.16149 0.16564 Eigenvalues --- 0.16818 0.19785 0.21850 0.24171 0.28036 Eigenvalues --- 0.28601 0.29465 0.29671 0.30771 0.32885 Eigenvalues --- 0.33488 0.33836 0.33938 0.34075 0.34118 Eigenvalues --- 0.34176 0.34219 0.34236 0.34247 0.34270 Eigenvalues --- 0.34491 0.39766 0.44145 0.51984 0.57681 RFO step: Lambda=-2.12759463D-03 EMin= 2.15769627D-03 Quartic linear search produced a step of -0.14929. Iteration 1 RMS(Cart)= 0.09583527 RMS(Int)= 0.00505058 Iteration 2 RMS(Cart)= 0.00605729 RMS(Int)= 0.00006420 Iteration 3 RMS(Cart)= 0.00001926 RMS(Int)= 0.00006266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05838 0.00001 0.00165 -0.00849 -0.00684 2.05153 R2 2.05530 -0.00022 0.00141 -0.00780 -0.00639 2.04891 R3 2.05977 -0.00015 0.00162 -0.00874 -0.00712 2.05265 R4 2.86155 0.00178 0.00360 -0.01360 -0.01001 2.85155 R5 2.89221 0.00536 0.00439 -0.00675 -0.00236 2.88985 R6 2.86988 0.00120 0.00342 -0.01428 -0.01086 2.85902 R7 2.81806 0.00051 0.00448 -0.02182 -0.01734 2.80072 R8 2.06593 -0.00018 0.00159 -0.00866 -0.00707 2.05886 R9 2.06480 0.00004 0.00152 -0.00774 -0.00623 2.05857 R10 2.88734 0.00333 0.00397 -0.01074 -0.00678 2.88056 R11 2.07348 0.00020 0.00146 -0.00707 -0.00561 2.06787 R12 2.86575 0.00091 0.00310 -0.01348 -0.01038 2.85537 R13 2.66888 -0.00043 0.00358 -0.01937 -0.01579 2.65308 R14 2.06036 0.00002 0.00171 -0.00881 -0.00710 2.05326 R15 2.05704 0.00005 0.00173 -0.00884 -0.00711 2.04994 R16 2.06120 0.00001 0.00164 -0.00846 -0.00682 2.05438 R17 2.05793 0.00007 0.00166 -0.00842 -0.00675 2.05118 R18 2.05822 -0.00008 0.00165 -0.00871 -0.00706 2.05115 R19 2.05880 0.00003 0.00163 -0.00836 -0.00673 2.05208 R20 2.45450 -0.00476 0.00516 -0.03300 -0.02784 2.42666 R21 1.82057 -0.00033 0.00313 -0.01668 -0.01356 1.80702 A1 1.89800 -0.00039 -0.00087 0.00258 0.00172 1.89971 A2 1.89638 -0.00024 -0.00086 0.00282 0.00197 1.89835 A3 1.92483 0.00021 0.00020 -0.00008 0.00011 1.92494 A4 1.89362 -0.00034 -0.00045 0.00078 0.00033 1.89395 A5 1.94241 0.00057 0.00122 -0.00316 -0.00194 1.94048 A6 1.90777 0.00016 0.00068 -0.00276 -0.00208 1.90569 A7 1.99593 0.00065 0.00146 -0.00115 0.00006 1.99599 A8 1.95403 0.00005 -0.00064 -0.00669 -0.00740 1.94663 A9 1.88407 -0.00047 -0.00009 0.00512 0.00490 1.88898 A10 1.92152 -0.00145 -0.00005 -0.01383 -0.01388 1.90764 A11 1.92948 0.00190 -0.00007 0.02282 0.02270 1.95219 A12 1.76455 -0.00077 -0.00091 -0.00545 -0.00624 1.75831 A13 1.83962 -0.00250 -0.00088 -0.01317 -0.01391 1.82571 A14 1.89435 -0.00178 -0.00023 0.00665 0.00614 1.90048 A15 2.08195 0.00743 0.00282 0.01648 0.01916 2.10111 A16 1.86369 0.00090 -0.00092 -0.00301 -0.00389 1.85981 A17 1.86932 -0.00242 -0.00039 -0.01646 -0.01672 1.85259 A18 1.90296 -0.00212 -0.00080 0.00639 0.00530 1.90826 A19 1.90074 -0.00044 0.00025 -0.00499 -0.00484 1.89590 A20 1.92662 -0.00090 0.00055 -0.00753 -0.00702 1.91960 A21 1.96955 0.00258 0.00108 0.01198 0.01307 1.98262 A22 1.89202 0.00001 -0.00062 -0.00694 -0.00762 1.88441 A23 1.91240 -0.00005 -0.00022 0.00575 0.00554 1.91794 A24 1.86091 -0.00127 -0.00114 0.00122 0.00011 1.86102 A25 1.93844 0.00028 0.00040 -0.00054 -0.00014 1.93829 A26 1.91268 0.00038 0.00018 0.00115 0.00133 1.91401 A27 1.92462 -0.00013 0.00072 -0.00461 -0.00389 1.92073 A28 1.89751 -0.00028 -0.00049 0.00152 0.00103 1.89854 A29 1.90027 -0.00012 -0.00026 0.00046 0.00020 1.90047 A30 1.88943 -0.00015 -0.00060 0.00217 0.00157 1.89101 A31 1.92935 0.00036 0.00047 -0.00043 0.00004 1.92938 A32 1.91042 0.00029 0.00064 -0.00177 -0.00113 1.90929 A33 1.93455 -0.00003 0.00064 -0.00361 -0.00297 1.93158 A34 1.89467 -0.00028 -0.00056 0.00173 0.00117 1.89584 A35 1.89924 -0.00018 -0.00074 0.00287 0.00213 1.90137 A36 1.89484 -0.00018 -0.00050 0.00137 0.00087 1.89571 A37 1.99536 0.00815 0.00202 0.01663 0.01865 2.01401 A38 1.87737 0.00304 0.00263 0.00213 0.00476 1.88214 D1 -3.06302 0.00137 0.00021 0.02193 0.02212 -3.04090 D2 -0.86219 -0.00004 0.00080 -0.00376 -0.00297 -0.86516 D3 1.06493 -0.00119 -0.00065 -0.01073 -0.01135 1.05358 D4 1.11210 0.00135 0.00036 0.02082 0.02116 1.13326 D5 -2.97025 -0.00006 0.00095 -0.00487 -0.00393 -2.97418 D6 -1.04313 -0.00121 -0.00050 -0.01184 -0.01231 -1.05544 D7 -0.97920 0.00131 -0.00030 0.02363 0.02331 -0.95589 D8 1.22164 -0.00010 0.00029 -0.00206 -0.00178 1.21985 D9 -3.13443 -0.00125 -0.00116 -0.00903 -0.01016 3.13859 D10 1.45063 0.00000 -0.00431 0.09058 0.08623 1.53686 D11 -2.84121 -0.00100 -0.00589 0.08367 0.07770 -2.76352 D12 -0.64872 0.00041 -0.00491 0.11226 0.10738 -0.54134 D13 -0.76705 0.00063 -0.00457 0.11225 0.10763 -0.65942 D14 1.22429 -0.00037 -0.00615 0.10534 0.09910 1.32339 D15 -2.86640 0.00105 -0.00516 0.13393 0.12878 -2.73762 D16 -2.70195 0.00132 -0.00341 0.11405 0.11070 -2.59125 D17 -0.71061 0.00032 -0.00499 0.10713 0.10217 -0.60845 D18 1.48188 0.00173 -0.00401 0.13572 0.13185 1.61373 D19 1.03271 -0.00019 -0.00077 0.00817 0.00737 1.04008 D20 -1.05343 -0.00025 -0.00078 0.00742 0.00661 -1.04683 D21 3.14015 -0.00020 -0.00097 0.00911 0.00810 -3.13493 D22 -3.00963 -0.00045 0.00063 -0.00974 -0.00910 -3.01872 D23 1.18741 -0.00051 0.00062 -0.01049 -0.00985 1.17756 D24 -0.90219 -0.00046 0.00043 -0.00880 -0.00836 -0.91055 D25 -0.96902 0.00074 0.00006 0.00788 0.00796 -0.96106 D26 -3.05517 0.00068 0.00006 0.00713 0.00721 -3.04797 D27 1.13842 0.00073 -0.00014 0.00881 0.00870 1.14711 D28 0.98397 -0.00038 0.00050 -0.18327 -0.18268 0.80129 D29 -1.21104 -0.00215 -0.00123 -0.20066 -0.20198 -1.41302 D30 3.03740 -0.00087 -0.00067 -0.19133 -0.19200 2.84540 D31 0.84928 -0.00028 -0.00381 -0.05297 -0.05686 0.79242 D32 2.92450 -0.00108 -0.00409 -0.06901 -0.07314 2.85136 D33 -1.27839 -0.00162 -0.00444 -0.06473 -0.06924 -1.34763 D34 -1.23498 0.00004 -0.00421 -0.03307 -0.03728 -1.27226 D35 0.84023 -0.00076 -0.00449 -0.04911 -0.05356 0.78668 D36 2.92053 -0.00129 -0.00484 -0.04483 -0.04966 2.87087 D37 3.03767 0.00134 -0.00254 -0.02410 -0.02661 3.01106 D38 -1.17030 0.00053 -0.00282 -0.04013 -0.04289 -1.21319 D39 0.91000 0.00000 -0.00317 -0.03586 -0.03899 0.87100 D40 -1.09786 0.00102 -0.00017 0.01339 0.01321 -1.08465 D41 3.08851 0.00094 0.00007 0.01110 0.01115 3.09965 D42 1.01030 0.00097 0.00025 0.01053 0.01077 1.02107 D43 0.98265 -0.00005 0.00008 -0.00137 -0.00127 0.98138 D44 -1.11416 -0.00013 0.00032 -0.00367 -0.00333 -1.11750 D45 3.09081 -0.00010 0.00050 -0.00423 -0.00371 3.08711 D46 3.04025 -0.00079 -0.00109 0.00246 0.00137 3.04162 D47 0.94343 -0.00087 -0.00086 0.00017 -0.00069 0.94274 D48 -1.13478 -0.00084 -0.00067 -0.00040 -0.00107 -1.13585 D49 0.88981 0.00019 0.00141 -0.02157 -0.02014 0.86966 D50 -1.23128 -0.00094 0.00051 -0.02738 -0.02691 -1.25819 D51 3.00778 -0.00022 0.00198 -0.02284 -0.02084 2.98694 Item Value Threshold Converged? Maximum Force 0.008154 0.000450 NO RMS Force 0.001588 0.000300 NO Maximum Displacement 0.617401 0.001800 NO RMS Displacement 0.097000 0.001200 NO Predicted change in Energy=-1.359184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.233912 -0.085224 1.749339 2 6 0 -1.188180 -0.203742 1.482920 3 1 0 -0.637560 0.662766 1.831565 4 1 0 -0.797682 -1.084990 1.983697 5 6 0 -1.044682 -0.376772 -0.009216 6 6 0 0.378079 -0.690390 -0.473950 7 1 0 0.450752 -1.776255 -0.422695 8 1 0 0.472784 -0.422176 -1.525508 9 6 0 1.577448 -0.148512 0.295115 10 1 0 1.407023 -0.305860 1.364518 11 6 0 2.825650 -0.905754 -0.094357 12 1 0 2.740017 -1.957998 0.162569 13 1 0 3.682432 -0.488387 0.423791 14 1 0 2.996497 -0.817507 -1.164349 15 6 0 -1.988246 -1.434146 -0.538929 16 1 0 -3.018446 -1.166297 -0.326521 17 1 0 -1.771116 -2.383617 -0.059865 18 1 0 -1.868687 -1.551840 -1.611803 19 8 0 -1.586833 0.833680 -0.670601 20 8 0 -1.212981 1.952567 -0.163333 21 8 0 1.837253 1.208785 0.047472 22 1 0 1.016952 1.688360 0.154693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085625 0.000000 3 H 1.764820 1.084238 0.000000 4 H 1.765563 1.086215 1.761656 0.000000 5 C 2.142845 1.508973 2.152873 2.129386 0.000000 6 C 3.483064 2.553298 2.859712 2.752845 1.529242 7 H 3.845093 2.964838 3.494987 2.797706 2.089460 8 H 4.261967 3.443422 3.698635 3.790505 2.145671 9 C 4.079857 3.010420 2.815157 3.060971 2.649582 10 H 3.667857 2.599909 2.310127 2.418916 2.811233 11 C 5.447169 4.369377 4.261837 4.180786 3.907242 12 H 5.546628 4.500163 4.589332 4.073569 4.105329 13 H 6.076408 4.992558 4.687143 4.781283 4.748216 14 H 6.031832 4.989616 4.936910 4.937362 4.226075 15 C 2.667604 2.498374 3.441022 2.811226 1.512927 16 H 2.468483 2.747810 3.697489 3.205544 2.149367 17 H 2.961421 2.733469 3.760705 2.609627 2.134877 18 H 3.685326 3.443511 4.275153 3.780558 2.151291 19 O 2.668184 2.423391 2.681635 3.368880 1.482077 20 O 2.975434 2.713012 2.444241 3.742855 2.340490 21 O 4.598390 3.634417 3.099326 3.994152 3.289795 22 H 4.031949 3.194816 2.569271 3.785450 2.922665 6 7 8 9 10 6 C 0.000000 7 H 1.089501 0.000000 8 H 1.089349 1.746486 0.000000 9 C 1.524329 2.105764 2.147055 0.000000 10 H 2.141624 2.504126 3.039504 1.094270 0.000000 11 C 2.486177 2.550630 2.796072 1.510997 2.121484 12 H 2.755129 2.369872 3.216939 2.154849 2.439491 13 H 3.430086 3.580348 3.755794 2.136125 2.468961 14 H 2.710890 2.819586 2.579894 2.142730 3.030410 15 C 2.481308 2.465616 2.837972 3.881063 4.052652 16 H 3.432872 3.523725 3.765631 4.748111 4.815054 17 H 2.767223 2.331788 3.321211 4.041607 4.055430 18 H 2.661722 2.616130 2.601167 4.181089 4.597959 19 O 2.494462 3.320388 2.559309 3.451084 3.795186 20 O 3.100511 4.091380 3.215078 3.522953 3.781433 21 O 2.451108 3.324741 2.645010 1.403951 2.052768 22 H 2.542007 3.557741 2.752010 1.925610 2.364899 11 12 13 14 15 11 C 0.000000 12 H 1.086536 0.000000 13 H 1.084780 1.765258 0.000000 14 H 1.087133 1.768393 1.760970 0.000000 15 C 4.863171 4.808636 5.829054 5.061527 0.000000 16 H 5.854506 5.833172 6.776747 6.083022 1.085437 17 H 4.828615 4.536623 5.793704 5.138358 1.085423 18 H 4.975627 4.955149 6.007453 4.940595 1.085912 19 O 4.777833 5.216250 5.541724 4.896644 2.306839 20 O 4.948261 5.570001 5.501639 5.137611 3.494557 21 O 2.338443 3.294957 2.535093 2.630250 4.686511 22 H 3.172198 4.032981 3.451873 3.455118 4.388892 16 17 18 19 20 16 H 0.000000 17 H 1.763180 0.000000 18 H 1.767071 1.763485 0.000000 19 O 2.483509 3.279933 2.579925 0.000000 20 O 3.607443 4.373181 3.848231 1.284131 0.000000 21 O 5.418367 5.092857 4.910013 3.518621 3.146677 22 H 4.966395 4.939672 4.684690 2.862042 2.267939 21 22 21 O 0.000000 22 H 0.956233 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.161365 -0.125697 1.800787 2 6 0 -1.116589 -0.197455 1.514651 3 1 0 -0.608805 0.713368 1.811518 4 1 0 -0.665789 -1.031943 2.044059 5 6 0 -0.995779 -0.429451 0.028521 6 6 0 0.432149 -0.683675 -0.456220 7 1 0 0.567646 -1.760347 -0.359111 8 1 0 0.488653 -0.458387 -1.520520 9 6 0 1.615061 -0.041351 0.259123 10 1 0 1.477048 -0.159489 1.338207 11 6 0 2.895650 -0.744414 -0.126759 12 1 0 2.875669 -1.787110 0.178111 13 1 0 3.738276 -0.256782 0.351723 14 1 0 3.038008 -0.695200 -1.203407 15 6 0 -1.888822 -1.560810 -0.431316 16 1 0 -2.927770 -1.341681 -0.206055 17 1 0 -1.607652 -2.474024 0.083587 18 1 0 -1.785989 -1.720003 -1.500562 19 8 0 -1.620176 0.717647 -0.672084 20 8 0 -1.299776 1.877476 -0.223606 21 8 0 1.791716 1.315771 -0.054074 22 1 0 0.947942 1.753066 0.051767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3094535 1.1493555 0.9388898 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.7691801294 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.7539055577 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999307 0.016098 -0.005823 -0.033039 Ang= 4.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047537966 A.U. after 16 cycles NFock= 16 Conv=0.82D-08 -V/T= 2.0055 = 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 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 -0.002098778 0.000487595 0.000972660 2 6 0.001028789 -0.000340591 0.001613091 3 1 0.000509627 0.001253968 0.001671435 4 1 0.000359244 -0.001838704 0.001479878 5 6 -0.003755695 0.000095265 0.002427682 6 6 0.000505068 -0.000779492 -0.000648126 7 1 0.000565306 -0.001962761 -0.000973920 8 1 0.000485651 0.000637317 -0.002166855 9 6 -0.000435247 -0.004344956 0.000492324 10 1 -0.000033138 0.000157409 0.002177812 11 6 0.001305451 -0.000275482 -0.000261982 12 1 0.000158982 -0.002143161 0.000573965 13 1 0.002423374 0.000682062 0.001008367 14 1 0.000870863 -0.000083310 -0.002446915 15 6 -0.001337738 -0.002115318 -0.000044211 16 1 -0.002385953 0.000260322 0.000082253 17 1 0.000034402 -0.002488477 0.000642209 18 1 -0.000197411 -0.000606481 -0.002620499 19 8 -0.001515269 -0.005710377 -0.006541378 20 8 0.008616060 0.009039278 0.003359258 21 8 -0.001258815 0.004457044 -0.000914490 22 1 -0.003844772 0.005618853 0.000117444 ------------------------------------------------------------------- Cartesian Forces: Max 0.009039278 RMS 0.002569971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011711226 RMS 0.003150794 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.04D-03 DEPred=-1.36D-03 R=-2.23D+00 Trust test=-2.23D+00 RLast= 4.98D-01 DXMaxT set to 2.41D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84491. Iteration 1 RMS(Cart)= 0.08222976 RMS(Int)= 0.00368289 Iteration 2 RMS(Cart)= 0.00425506 RMS(Int)= 0.00001053 Iteration 3 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05153 0.00231 0.00578 0.00000 0.00578 2.05732 R2 2.04891 0.00180 0.00540 0.00000 0.00540 2.05431 R3 2.05265 0.00230 0.00601 0.00000 0.00601 2.05866 R4 2.85155 0.00564 0.00846 0.00000 0.00846 2.86000 R5 2.88985 0.00121 0.00199 0.00000 0.00199 2.89184 R6 2.85902 0.00656 0.00918 0.00000 0.00918 2.86820 R7 2.80072 0.00154 0.01465 0.00000 0.01465 2.81537 R8 2.05886 0.00195 0.00597 0.00000 0.00597 2.06483 R9 2.05857 0.00229 0.00526 0.00000 0.00526 2.06383 R10 2.88056 0.00118 0.00572 0.00000 0.00572 2.88629 R11 2.06787 0.00211 0.00474 0.00000 0.00474 2.07261 R12 2.85537 0.00513 0.00877 0.00000 0.00877 2.86414 R13 2.65308 0.00894 0.01334 0.00000 0.01334 2.66643 R14 2.05326 0.00220 0.00600 0.00000 0.00600 2.05925 R15 2.04994 0.00266 0.00600 0.00000 0.00600 2.05594 R16 2.05438 0.00254 0.00576 0.00000 0.00576 2.06014 R17 2.05118 0.00234 0.00571 0.00000 0.00571 2.05689 R18 2.05115 0.00247 0.00597 0.00000 0.00597 2.05712 R19 2.05208 0.00263 0.00568 0.00000 0.00568 2.05776 R20 2.42666 0.01171 0.02352 0.00000 0.02352 2.45018 R21 1.80702 0.00613 0.01145 0.00000 0.01145 1.81847 A1 1.89971 -0.00092 -0.00145 0.00000 -0.00145 1.89826 A2 1.89835 -0.00051 -0.00166 0.00000 -0.00166 1.89668 A3 1.92494 0.00016 -0.00010 0.00000 -0.00010 1.92484 A4 1.89395 -0.00073 -0.00028 0.00000 -0.00028 1.89368 A5 1.94048 0.00156 0.00164 0.00000 0.00164 1.94211 A6 1.90569 0.00037 0.00176 0.00000 0.00176 1.90745 A7 1.99599 0.00114 -0.00005 0.00000 -0.00002 1.99597 A8 1.94663 -0.00343 0.00625 0.00000 0.00626 1.95289 A9 1.88898 0.00304 -0.00414 0.00000 -0.00412 1.88485 A10 1.90764 0.00395 0.01172 0.00000 0.01172 1.91936 A11 1.95219 -0.00794 -0.01918 0.00000 -0.01918 1.93301 A12 1.75831 0.00324 0.00527 0.00000 0.00525 1.76357 A13 1.82571 0.00458 0.01175 0.00000 0.01174 1.83744 A14 1.90048 0.00271 -0.00518 0.00000 -0.00515 1.89534 A15 2.10111 -0.01090 -0.01619 0.00000 -0.01617 2.08494 A16 1.85981 -0.00178 0.00328 0.00000 0.00328 1.86309 A17 1.85259 0.00422 0.01413 0.00000 0.01411 1.86671 A18 1.90826 0.00206 -0.00448 0.00000 -0.00444 1.90382 A19 1.89590 0.00061 0.00409 0.00000 0.00410 1.90000 A20 1.91960 0.00298 0.00593 0.00000 0.00593 1.92553 A21 1.98262 -0.00487 -0.01104 0.00000 -0.01104 1.97158 A22 1.88441 -0.00108 0.00643 0.00000 0.00644 1.89085 A23 1.91794 0.00013 -0.00468 0.00000 -0.00468 1.91326 A24 1.86102 0.00239 -0.00009 0.00000 -0.00010 1.86092 A25 1.93829 0.00015 0.00012 0.00000 0.00012 1.93841 A26 1.91401 0.00057 -0.00112 0.00000 -0.00112 1.91289 A27 1.92073 0.00065 0.00328 0.00000 0.00328 1.92401 A28 1.89854 -0.00046 -0.00087 0.00000 -0.00087 1.89767 A29 1.90047 -0.00038 -0.00017 0.00000 -0.00016 1.90030 A30 1.89101 -0.00057 -0.00133 0.00000 -0.00133 1.88968 A31 1.92938 0.00040 -0.00003 0.00000 -0.00003 1.92935 A32 1.90929 0.00086 0.00095 0.00000 0.00095 1.91024 A33 1.93158 0.00052 0.00251 0.00000 0.00251 1.93409 A34 1.89584 -0.00053 -0.00099 0.00000 -0.00099 1.89485 A35 1.90137 -0.00063 -0.00180 0.00000 -0.00180 1.89957 A36 1.89571 -0.00065 -0.00074 0.00000 -0.00073 1.89498 A37 2.01401 -0.00615 -0.01576 0.00000 -0.01576 1.99825 A38 1.88214 0.00536 -0.00402 0.00000 -0.00402 1.87811 D1 -3.04090 -0.00357 -0.01869 0.00000 -0.01869 -3.05959 D2 -0.86516 -0.00014 0.00251 0.00000 0.00251 -0.86265 D3 1.05358 0.00364 0.00959 0.00000 0.00959 1.06317 D4 1.13326 -0.00356 -0.01788 0.00000 -0.01788 1.11539 D5 -2.97418 -0.00012 0.00332 0.00000 0.00332 -2.97086 D6 -1.05544 0.00366 0.01040 0.00000 0.01040 -1.04504 D7 -0.95589 -0.00387 -0.01970 0.00000 -0.01969 -0.97558 D8 1.21985 -0.00043 0.00151 0.00000 0.00151 1.22136 D9 3.13859 0.00335 0.00859 0.00000 0.00858 -3.13601 D10 1.53686 -0.00041 -0.07286 0.00000 -0.07285 1.46401 D11 -2.76352 0.00097 -0.06565 0.00000 -0.06564 -2.82915 D12 -0.54134 -0.00290 -0.09073 0.00000 -0.09073 -0.63207 D13 -0.65942 0.00009 -0.09094 0.00000 -0.09093 -0.75035 D14 1.32339 0.00147 -0.08373 0.00000 -0.08371 1.23967 D15 -2.73762 -0.00240 -0.10881 0.00000 -0.10881 -2.84643 D16 -2.59125 -0.00183 -0.09353 0.00000 -0.09354 -2.68479 D17 -0.60845 -0.00045 -0.08632 0.00000 -0.08633 -0.69477 D18 1.61373 -0.00432 -0.11140 0.00000 -0.11142 1.50231 D19 1.04008 0.00072 -0.00622 0.00000 -0.00622 1.03386 D20 -1.04683 0.00059 -0.00558 0.00000 -0.00558 -1.05240 D21 -3.13493 0.00053 -0.00684 0.00000 -0.00684 3.14142 D22 -3.01872 0.00269 0.00769 0.00000 0.00768 -3.01104 D23 1.17756 0.00256 0.00833 0.00000 0.00832 1.18588 D24 -0.91055 0.00251 0.00706 0.00000 0.00706 -0.90348 D25 -0.96106 -0.00312 -0.00673 0.00000 -0.00673 -0.96779 D26 -3.04797 -0.00324 -0.00609 0.00000 -0.00609 -3.05406 D27 1.14711 -0.00330 -0.00735 0.00000 -0.00735 1.13976 D28 0.80129 0.00331 0.15435 0.00000 0.15434 0.95563 D29 -1.41302 0.00521 0.17065 0.00000 0.17066 -1.24235 D30 2.84540 0.00214 0.16223 0.00000 0.16223 3.00762 D31 0.79242 0.00184 0.04804 0.00000 0.04805 0.84047 D32 2.85136 0.00261 0.06179 0.00000 0.06180 2.91316 D33 -1.34763 0.00454 0.05850 0.00000 0.05851 -1.28912 D34 -1.27226 -0.00068 0.03150 0.00000 0.03150 -1.24077 D35 0.78668 0.00009 0.04525 0.00000 0.04525 0.83192 D36 2.87087 0.00202 0.04196 0.00000 0.04196 2.91282 D37 3.01106 -0.00179 0.02249 0.00000 0.02248 3.03354 D38 -1.21319 -0.00102 0.03624 0.00000 0.03623 -1.17696 D39 0.87100 0.00091 0.03295 0.00000 0.03294 0.90394 D40 -1.08465 -0.00157 -0.01116 0.00000 -0.01116 -1.09581 D41 3.09965 -0.00146 -0.00942 0.00000 -0.00942 3.09024 D42 1.02107 -0.00151 -0.00910 0.00000 -0.00910 1.01197 D43 0.98138 0.00022 0.00107 0.00000 0.00107 0.98245 D44 -1.11750 0.00032 0.00282 0.00000 0.00281 -1.11468 D45 3.08711 0.00027 0.00313 0.00000 0.00313 3.09024 D46 3.04162 0.00108 -0.00116 0.00000 -0.00116 3.04046 D47 0.94274 0.00118 0.00058 0.00000 0.00058 0.94332 D48 -1.13585 0.00113 0.00090 0.00000 0.00090 -1.13495 D49 0.86966 -0.00159 0.01702 0.00000 0.01702 0.88668 D50 -1.25819 0.00093 0.02274 0.00000 0.02274 -1.23545 D51 2.98694 0.00081 0.01761 0.00000 0.01761 3.00455 Item Value Threshold Converged? Maximum Force 0.011711 0.000450 NO RMS Force 0.003151 0.000300 NO Maximum Displacement 0.523277 0.001800 NO RMS Displacement 0.082016 0.001200 NO Predicted change in Energy=-8.116142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.246896 -0.084843 1.761903 2 6 0 -1.201146 -0.246841 1.506173 3 1 0 -0.616447 0.590811 1.877983 4 1 0 -0.857738 -1.154697 2.000799 5 6 0 -1.045325 -0.403713 0.008964 6 6 0 0.374653 -0.749059 -0.445133 7 1 0 0.454857 -1.833664 -0.339741 8 1 0 0.462503 -0.529129 -1.511279 9 6 0 1.567215 -0.140728 0.290089 10 1 0 1.420036 -0.266664 1.369624 11 6 0 2.846579 -0.852015 -0.102923 12 1 0 2.817083 -1.901279 0.189728 13 1 0 3.693762 -0.376466 0.386755 14 1 0 2.996320 -0.790563 -1.181021 15 6 0 -2.030388 -1.408291 -0.560370 16 1 0 -3.053429 -1.099058 -0.354215 17 1 0 -1.862898 -2.380708 -0.100630 18 1 0 -1.903245 -1.507254 -1.637305 19 8 0 -1.514914 0.854030 -0.636917 20 8 0 -0.936074 1.929868 -0.202597 21 8 0 1.757752 1.225661 -0.005937 22 1 0 0.914301 1.671294 0.120604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088684 0.000000 3 H 1.768713 1.087095 0.000000 4 H 1.769582 1.089397 1.766381 0.000000 5 C 2.149010 1.513448 2.160149 2.136954 0.000000 6 C 3.490660 2.557921 2.859090 2.768738 1.530296 7 H 3.843794 2.944104 3.456019 2.768037 2.101642 8 H 4.272230 3.457229 3.729007 3.803822 2.144858 9 C 4.088619 3.025549 2.797309 3.136090 2.640750 10 H 3.692334 2.624811 2.267367 2.524923 2.819252 11 C 5.478103 4.397670 4.242438 4.270740 3.919236 12 H 5.604913 4.540524 4.566163 4.164333 4.146514 13 H 6.104711 5.022950 4.662327 4.891517 4.754200 14 H 6.053937 5.013519 4.931307 5.011022 4.230912 15 C 2.681668 2.511416 3.455604 2.828251 1.517784 16 H 2.481347 2.760122 3.711771 3.220287 2.155895 17 H 2.981188 2.751930 3.781332 2.632385 2.142182 18 H 3.700805 3.458762 4.291267 3.801734 2.159637 19 O 2.677987 2.429651 2.683514 3.380001 1.489830 20 O 3.104282 2.779968 2.494804 3.791521 2.345697 21 O 4.569451 3.634531 3.096613 4.066188 3.242271 22 H 3.971277 3.173982 2.568855 3.829031 2.856266 6 7 8 9 10 6 C 0.000000 7 H 1.092661 0.000000 8 H 1.092133 1.753388 0.000000 9 C 1.527358 2.121334 2.148527 0.000000 10 H 2.149156 2.511770 3.047188 1.096776 0.000000 11 C 2.497623 2.596160 2.787747 1.515638 2.132148 12 H 2.774188 2.421781 3.212517 2.161430 2.452725 13 H 3.441997 3.625152 3.750583 2.141756 2.479500 14 H 2.723306 2.873125 2.568589 2.151463 3.043836 15 C 2.496415 2.531020 2.809210 3.908036 4.115047 16 H 3.447102 3.584400 3.745050 4.762760 4.865839 17 H 2.790626 2.393411 3.290253 4.115319 4.172347 18 H 2.680477 2.711247 2.563080 4.198373 4.650256 19 O 2.485385 3.345445 2.566674 3.368739 3.727746 20 O 2.992237 4.014682 3.116943 3.285813 3.584394 21 O 2.450587 3.341920 2.650096 1.411012 2.057487 22 H 2.543499 3.564791 2.776513 1.933506 2.360402 11 12 13 14 15 11 C 0.000000 12 H 1.089711 0.000000 13 H 1.087958 1.769870 0.000000 14 H 1.090181 1.773350 1.765169 0.000000 15 C 4.929858 4.929874 5.893013 5.102411 0.000000 16 H 5.910522 5.949987 6.826109 6.113775 1.088457 17 H 4.951371 4.713425 5.927141 5.225687 1.088581 18 H 5.034331 5.076889 6.058217 4.972684 1.088920 19 O 4.713635 5.200122 5.449067 4.832388 2.321566 20 O 4.696517 5.377527 5.205949 4.880757 3.531123 21 O 2.347699 3.307298 2.543454 2.641976 4.647053 22 H 3.186024 4.048288 3.462595 3.477035 4.314947 16 17 18 19 20 16 H 0.000000 17 H 1.767568 0.000000 18 H 1.770838 1.768027 0.000000 19 O 2.502299 3.297306 2.593692 0.000000 20 O 3.698726 4.410268 3.848066 1.296579 0.000000 21 O 5.354725 5.111161 4.851091 3.353593 2.791287 22 H 4.862427 4.917367 4.596953 2.672610 1.896104 21 22 21 O 0.000000 22 H 0.962294 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.219425 -0.077993 1.792019 2 6 0 -1.175486 -0.233007 1.524820 3 1 0 -0.594549 0.615393 1.877673 4 1 0 -0.816506 -1.130610 2.027043 5 6 0 -1.037490 -0.408585 0.027938 6 6 0 0.379918 -0.745876 -0.440033 7 1 0 0.472480 -1.828100 -0.321159 8 1 0 0.451713 -0.539543 -1.510092 9 6 0 1.575671 -0.115781 0.271288 10 1 0 1.443773 -0.228542 1.354249 11 6 0 2.856986 -0.819536 -0.128860 12 1 0 2.841931 -1.864981 0.178204 13 1 0 3.705574 -0.328974 0.343263 14 1 0 2.992118 -0.771204 -1.209553 15 6 0 -2.019602 -1.430555 -0.514924 16 1 0 -3.042972 -1.128773 -0.299563 17 1 0 -1.836313 -2.394936 -0.044412 18 1 0 -1.905423 -1.542825 -1.592006 19 8 0 -1.528143 0.835548 -0.628556 20 8 0 -0.954671 1.922889 -0.216322 21 8 0 1.748483 1.248305 -0.045511 22 1 0 0.902265 1.687179 0.086070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3019169 1.1852800 0.9641306 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 512.8502811118 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 = 512.8350498823 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "c5t-oh-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.002501 -0.000947 -0.005263 Ang= 0.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999510 -0.013592 0.004870 0.027787 Ang= -3.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -462.050735333 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0058 = 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 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 -0.000287503 0.000077527 0.000352528 2 6 -0.000365314 -0.000283413 0.001095431 3 1 -0.000176364 -0.000003096 0.000543448 4 1 -0.000021953 -0.000103382 0.000340898 5 6 -0.002691393 0.001670921 -0.001413747 6 6 0.000505114 -0.001065005 0.000037331 7 1 0.000101293 -0.000194216 -0.000401248 8 1 0.000361897 -0.000006245 -0.000363362 9 6 0.001572088 0.000863366 -0.001427983 10 1 0.000377489 -0.000599661 0.000472743 11 6 0.000476014 -0.000499793 0.000476807 12 1 0.000208062 -0.000357391 0.000011783 13 1 0.000560848 -0.000034071 0.000073102 14 1 0.000147202 -0.000004721 -0.000381573 15 6 -0.000523026 -0.000998417 0.000410180 16 1 -0.000501939 -0.000119000 -0.000100183 17 1 -0.000191853 -0.000402322 -0.000056204 18 1 -0.000051848 -0.000156753 -0.000429528 19 8 0.002769114 0.001378329 0.002046506 20 8 -0.001459133 -0.000779873 -0.001746615 21 8 -0.000670173 -0.000398555 0.001330785 22 1 -0.000138623 0.002015771 -0.000871097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769114 RMS 0.000889458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003618857 RMS 0.000830946 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00245 0.00358 0.00402 0.00408 Eigenvalues --- 0.00741 0.01340 0.03147 0.04157 0.04513 Eigenvalues --- 0.04688 0.04859 0.05574 0.05582 0.05588 Eigenvalues --- 0.05728 0.05759 0.05782 0.06334 0.07147 Eigenvalues --- 0.08441 0.09373 0.12962 0.15712 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16109 0.16295 0.16735 Eigenvalues --- 0.17640 0.19997 0.23753 0.27890 0.28193 Eigenvalues --- 0.29451 0.29555 0.29904 0.31230 0.33456 Eigenvalues --- 0.33779 0.33921 0.34074 0.34096 0.34140 Eigenvalues --- 0.34219 0.34236 0.34239 0.34263 0.34399 Eigenvalues --- 0.34499 0.41788 0.51416 0.55562 0.57525 RFO step: Lambda=-3.69547378D-04 EMin= 2.33627812D-03 Quartic linear search produced a step of -0.02197. Iteration 1 RMS(Cart)= 0.02240661 RMS(Int)= 0.00037666 Iteration 2 RMS(Cart)= 0.00041081 RMS(Int)= 0.00000756 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05732 0.00037 0.00002 -0.00018 -0.00016 2.05716 R2 2.05431 0.00009 0.00002 -0.00084 -0.00082 2.05349 R3 2.05866 0.00023 0.00002 -0.00057 -0.00055 2.05811 R4 2.86000 0.00236 0.00003 0.00540 0.00543 2.86544 R5 2.89184 0.00362 0.00001 0.01074 0.01075 2.90259 R6 2.86820 0.00200 0.00004 0.00435 0.00439 2.87258 R7 2.81537 -0.00004 0.00006 -0.00320 -0.00314 2.81223 R8 2.06483 0.00016 0.00002 -0.00077 -0.00074 2.06409 R9 2.06383 0.00038 0.00002 -0.00003 -0.00001 2.06383 R10 2.88629 0.00222 0.00002 0.00556 0.00558 2.89187 R11 2.07261 0.00048 0.00002 0.00035 0.00037 2.07297 R12 2.86414 0.00155 0.00004 0.00295 0.00298 2.86712 R13 2.66643 0.00136 0.00005 0.00038 0.00043 2.66686 R14 2.05925 0.00034 0.00002 -0.00031 -0.00029 2.05897 R15 2.05594 0.00046 0.00002 0.00000 0.00003 2.05597 R16 2.06014 0.00040 0.00002 -0.00009 -0.00007 2.06008 R17 2.05689 0.00042 0.00002 -0.00004 -0.00002 2.05686 R18 2.05712 0.00031 0.00002 -0.00037 -0.00035 2.05677 R19 2.05776 0.00043 0.00002 0.00002 0.00004 2.05780 R20 2.45018 -0.00188 0.00009 -0.00728 -0.00719 2.44299 R21 1.81847 0.00094 0.00005 -0.00069 -0.00065 1.81782 A1 1.89826 -0.00046 -0.00001 -0.00214 -0.00215 1.89611 A2 1.89668 -0.00028 -0.00001 -0.00183 -0.00184 1.89484 A3 1.92484 0.00018 0.00000 0.00076 0.00076 1.92560 A4 1.89368 -0.00040 0.00000 -0.00164 -0.00165 1.89203 A5 1.94211 0.00071 0.00001 0.00400 0.00401 1.94612 A6 1.90745 0.00020 0.00001 0.00068 0.00068 1.90813 A7 1.99597 0.00083 0.00000 0.00448 0.00445 2.00043 A8 1.95289 -0.00091 0.00003 -0.00636 -0.00632 1.94657 A9 1.88485 0.00033 -0.00002 0.00535 0.00533 1.89018 A10 1.91936 -0.00001 0.00005 -0.00355 -0.00350 1.91586 A11 1.93301 -0.00074 -0.00008 -0.00167 -0.00177 1.93124 A12 1.76357 0.00043 0.00002 0.00151 0.00154 1.76510 A13 1.83744 -0.00042 0.00005 0.00008 0.00011 1.83755 A14 1.89534 -0.00041 -0.00002 -0.00124 -0.00125 1.89408 A15 2.08494 0.00188 -0.00007 0.01063 0.01055 2.09549 A16 1.86309 0.00011 0.00001 -0.00429 -0.00429 1.85880 A17 1.86671 -0.00041 0.00006 -0.00130 -0.00127 1.86544 A18 1.90382 -0.00086 -0.00002 -0.00519 -0.00521 1.89861 A19 1.90000 -0.00017 0.00002 -0.00355 -0.00355 1.89645 A20 1.92553 0.00018 0.00002 0.00059 0.00059 1.92612 A21 1.97158 0.00038 -0.00004 0.00636 0.00631 1.97789 A22 1.89085 -0.00036 0.00003 -0.00734 -0.00732 1.88353 A23 1.91326 0.00005 -0.00002 0.00145 0.00144 1.91471 A24 1.86092 -0.00011 0.00000 0.00204 0.00202 1.86294 A25 1.93841 0.00024 0.00000 0.00131 0.00131 1.93973 A26 1.91289 0.00042 0.00000 0.00268 0.00268 1.91557 A27 1.92401 0.00000 0.00001 -0.00077 -0.00075 1.92326 A28 1.89767 -0.00031 0.00000 -0.00125 -0.00126 1.89641 A29 1.90030 -0.00016 0.00000 -0.00106 -0.00106 1.89924 A30 1.88968 -0.00022 -0.00001 -0.00101 -0.00101 1.88867 A31 1.92935 0.00036 0.00000 0.00208 0.00207 1.93143 A32 1.91024 0.00038 0.00000 0.00207 0.00207 1.91232 A33 1.93409 0.00006 0.00001 -0.00038 -0.00037 1.93372 A34 1.89485 -0.00032 0.00000 -0.00113 -0.00114 1.89371 A35 1.89957 -0.00025 -0.00001 -0.00125 -0.00126 1.89831 A36 1.89498 -0.00025 0.00000 -0.00148 -0.00149 1.89349 A37 1.99825 0.00361 -0.00006 0.01526 0.01520 2.01345 A38 1.87811 0.00349 -0.00002 0.02032 0.02031 1.89842 D1 -3.05959 0.00003 -0.00008 0.00468 0.00462 -3.05497 D2 -0.86265 -0.00007 0.00001 -0.00191 -0.00189 -0.86454 D3 1.06317 0.00017 0.00004 -0.00033 -0.00030 1.06287 D4 1.11539 0.00001 -0.00007 0.00422 0.00416 1.11954 D5 -2.97086 -0.00009 0.00001 -0.00237 -0.00235 -2.97321 D6 -1.04504 0.00015 0.00004 -0.00079 -0.00076 -1.04581 D7 -0.97558 -0.00007 -0.00008 0.00331 0.00324 -0.97234 D8 1.22136 -0.00017 0.00001 -0.00327 -0.00327 1.21809 D9 -3.13601 0.00007 0.00003 -0.00170 -0.00168 -3.13769 D10 1.46401 -0.00014 -0.00029 0.01162 0.01133 1.47534 D11 -2.82915 -0.00041 -0.00026 0.00618 0.00591 -2.82325 D12 -0.63207 -0.00047 -0.00037 0.00644 0.00607 -0.62600 D13 -0.75035 0.00044 -0.00037 0.01966 0.01930 -0.73104 D14 1.23967 0.00018 -0.00034 0.01422 0.01388 1.25355 D15 -2.84643 0.00011 -0.00044 0.01447 0.01404 -2.83239 D16 -2.68479 0.00033 -0.00038 0.02068 0.02030 -2.66449 D17 -0.69477 0.00006 -0.00035 0.01524 0.01488 -0.67989 D18 1.50231 0.00000 -0.00045 0.01549 0.01504 1.51735 D19 1.03386 -0.00001 -0.00003 0.00507 0.00504 1.03890 D20 -1.05240 -0.00007 -0.00002 0.00387 0.00384 -1.04856 D21 3.14142 -0.00004 -0.00003 0.00462 0.00459 -3.13718 D22 -3.01104 0.00038 0.00003 0.00324 0.00328 -3.00776 D23 1.18588 0.00032 0.00003 0.00204 0.00208 1.18796 D24 -0.90348 0.00035 0.00003 0.00279 0.00283 -0.90065 D25 -0.96779 -0.00025 -0.00003 0.00066 0.00063 -0.96716 D26 -3.05406 -0.00031 -0.00002 -0.00054 -0.00057 -3.05462 D27 1.13976 -0.00028 -0.00003 0.00021 0.00018 1.13994 D28 0.95563 0.00069 0.00062 0.05969 0.06030 1.01592 D29 -1.24235 -0.00009 0.00069 0.05139 0.05208 -1.19027 D30 3.00762 0.00000 0.00065 0.05535 0.05601 3.06363 D31 0.84047 0.00030 0.00019 0.01944 0.01964 0.86011 D32 2.91316 -0.00013 0.00025 0.00867 0.00892 2.92209 D33 -1.28912 0.00010 0.00024 0.01588 0.01612 -1.27300 D34 -1.24077 -0.00006 0.00013 0.01333 0.01346 -1.22731 D35 0.83192 -0.00050 0.00018 0.00256 0.00274 0.83467 D36 2.91282 -0.00026 0.00017 0.00976 0.00994 2.92276 D37 3.03354 0.00046 0.00009 0.02162 0.02170 3.05524 D38 -1.17696 0.00002 0.00015 0.01085 0.01098 -1.16598 D39 0.90394 0.00026 0.00013 0.01805 0.01818 0.92212 D40 -1.09581 0.00031 -0.00005 0.00846 0.00842 -1.08740 D41 3.09024 0.00026 -0.00004 0.00744 0.00740 3.09764 D42 1.01197 0.00027 -0.00004 0.00749 0.00745 1.01941 D43 0.98245 -0.00001 0.00000 0.00003 0.00004 0.98249 D44 -1.11468 -0.00006 0.00001 -0.00099 -0.00098 -1.11566 D45 3.09024 -0.00005 0.00001 -0.00095 -0.00093 3.08930 D46 3.04046 -0.00019 0.00000 -0.00095 -0.00096 3.03950 D47 0.94332 -0.00024 0.00000 -0.00197 -0.00197 0.94135 D48 -1.13495 -0.00023 0.00000 -0.00193 -0.00193 -1.13687 D49 0.88668 -0.00040 0.00007 -0.02410 -0.02404 0.86264 D50 -1.23545 -0.00047 0.00009 -0.02492 -0.02483 -1.26028 D51 3.00455 -0.00002 0.00007 -0.01813 -0.01805 2.98650 Item Value Threshold Converged? Maximum Force 0.003619 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.133625 0.001800 NO RMS Displacement 0.022547 0.001200 NO Predicted change in Energy=-1.874079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.267419 -0.086553 1.762654 2 6 0 -1.219260 -0.241340 1.512746 3 1 0 -0.644109 0.599223 1.891543 4 1 0 -0.874069 -1.146423 2.010563 5 6 0 -1.052728 -0.398379 0.013799 6 6 0 0.374340 -0.741582 -0.438905 7 1 0 0.452852 -1.827007 -0.345433 8 1 0 0.464701 -0.514549 -1.503347 9 6 0 1.576301 -0.144150 0.296089 10 1 0 1.439405 -0.295721 1.373879 11 6 0 2.852846 -0.852767 -0.116514 12 1 0 2.821794 -1.907673 0.154319 13 1 0 3.705522 -0.391600 0.377402 14 1 0 2.997626 -0.770418 -1.193861 15 6 0 -2.030398 -1.415263 -0.552617 16 1 0 -3.057022 -1.112480 -0.354935 17 1 0 -1.860044 -2.383777 -0.086175 18 1 0 -1.897529 -1.521805 -1.628159 19 8 0 -1.525317 0.850970 -0.642274 20 8 0 -0.921333 1.932791 -0.273308 21 8 0 1.768767 1.228200 0.029234 22 1 0 0.931637 1.686994 0.147854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088600 0.000000 3 H 1.766929 1.086660 0.000000 4 H 1.768109 1.089107 1.764746 0.000000 5 C 2.152023 1.516323 2.165201 2.139756 0.000000 6 C 3.500688 2.568802 2.875062 2.778905 1.535985 7 H 3.856564 2.960258 3.477639 2.788302 2.106371 8 H 4.279536 3.465139 3.741019 3.813022 2.148912 9 C 4.114403 3.050387 2.833424 3.154090 2.656334 10 H 3.733021 2.662845 2.325926 2.545825 2.840965 11 C 5.507765 4.428361 4.285937 4.301230 3.934076 12 H 5.639442 4.577347 4.616812 4.205299 4.160484 13 H 6.139056 5.056191 4.711013 4.920328 4.772127 14 H 6.076952 5.038628 4.965668 5.039814 4.242902 15 C 2.679950 2.510332 3.457436 2.824759 1.520105 16 H 2.481971 2.761248 3.714665 3.219009 2.159422 17 H 2.976804 2.749035 3.779968 2.626691 2.145592 18 H 3.700592 3.459036 4.296292 3.798511 2.161436 19 O 2.685767 2.435349 2.694463 3.383970 1.488169 20 O 3.167781 2.829416 2.557701 3.834040 2.352455 21 O 4.585207 3.645362 3.112198 4.068056 3.256813 22 H 3.998375 3.194958 2.589723 3.841680 2.881744 6 7 8 9 10 6 C 0.000000 7 H 1.092268 0.000000 8 H 1.092130 1.750272 0.000000 9 C 1.530311 2.122663 2.147282 0.000000 10 H 2.149265 2.504827 3.045713 1.096971 0.000000 11 C 2.501857 2.600292 2.782253 1.517217 2.128235 12 H 2.775196 2.422425 3.200709 2.163646 2.448818 13 H 3.447553 3.628051 3.749034 2.145094 2.477387 14 H 2.729912 2.883069 2.564558 2.152284 3.040834 15 C 2.499908 2.525666 2.817923 3.917181 4.123627 16 H 3.452370 3.581879 3.752187 4.777989 4.886078 17 H 2.795299 2.393051 3.302549 4.119529 4.168706 18 H 2.680385 2.694963 2.571045 4.203351 4.653026 19 O 2.487222 3.342578 2.562472 3.389811 3.764220 20 O 2.976316 4.003706 3.069782 3.297888 3.640409 21 O 2.458378 3.347581 2.662061 1.411240 2.058855 22 H 2.559853 3.580610 2.791288 1.946960 2.385817 11 12 13 14 15 11 C 0.000000 12 H 1.089560 0.000000 13 H 1.087973 1.768960 0.000000 14 H 1.090146 1.772527 1.764508 0.000000 15 C 4.934841 4.928082 5.900305 5.109603 0.000000 16 H 5.920375 5.954170 6.840175 6.122055 1.088445 17 H 4.955426 4.712125 5.929520 5.237065 1.088397 18 H 5.029786 5.059459 6.057543 4.971493 1.088943 19 O 4.727309 5.209802 5.472239 4.836337 2.323566 20 O 4.693436 5.379872 5.218621 4.849020 3.538008 21 O 2.350934 3.310318 2.548724 2.645851 4.664772 22 H 3.195515 4.061325 3.473858 3.479566 4.346068 16 17 18 19 20 16 H 0.000000 17 H 1.766688 0.000000 18 H 1.770049 1.766951 0.000000 19 O 2.506755 3.299224 2.596262 0.000000 20 O 3.720417 4.421420 3.837032 1.292775 0.000000 21 O 5.377231 5.121325 4.873521 3.382930 2.797252 22 H 4.898903 4.941602 4.631932 2.712906 1.916061 21 22 21 O 0.000000 22 H 0.961951 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.237570 -0.100305 1.798605 2 6 0 -1.192129 -0.247176 1.533022 3 1 0 -0.617565 0.597168 1.904224 4 1 0 -0.833015 -1.150233 2.024631 5 6 0 -1.046690 -0.401434 0.031594 6 6 0 0.375974 -0.733738 -0.442592 7 1 0 0.463767 -1.818658 -0.351541 8 1 0 0.448895 -0.504944 -1.507995 9 6 0 1.584312 -0.128313 0.275204 10 1 0 1.464512 -0.282002 1.354728 11 6 0 2.859730 -0.827162 -0.157075 12 1 0 2.840380 -1.882548 0.112975 13 1 0 3.716251 -0.360297 0.324686 14 1 0 2.987925 -0.742637 -1.236353 15 6 0 -2.025213 -1.424838 -0.521448 16 1 0 -3.050974 -1.129764 -0.308234 17 1 0 -1.840916 -2.392568 -0.058694 18 1 0 -1.907526 -1.529288 -1.598962 19 8 0 -1.538037 0.845114 -0.615972 20 8 0 -0.936548 1.930930 -0.254749 21 8 0 1.762801 1.245682 0.007105 22 1 0 0.924201 1.698229 0.138639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2895546 1.1761991 0.9586478 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6806061934 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6653973915 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004318 0.000632 0.001752 Ang= -0.54 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) = -462.050832855 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0059 = 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 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 -0.000408637 0.000086403 0.000084936 2 6 0.000171466 0.000371127 -0.000357923 3 1 0.000584847 0.000601585 0.000255513 4 1 0.000186551 -0.000285532 0.000237239 5 6 0.000042081 0.000735139 -0.000718649 6 6 0.000202243 -0.000015143 0.000087543 7 1 0.000168583 -0.000325598 -0.000011051 8 1 -0.000200604 0.000187431 -0.000503978 9 6 -0.000602128 0.000969819 0.000130050 10 1 -0.000216681 0.000004228 0.000786722 11 6 -0.000097539 0.000089645 -0.000384759 12 1 -0.000064576 -0.000372739 0.000137405 13 1 0.000291613 0.000198559 0.000188840 14 1 0.000214372 -0.000011701 -0.000488538 15 6 -0.000037414 -0.000082347 -0.000042174 16 1 -0.000418860 0.000138907 0.000021973 17 1 0.000061315 -0.000298034 0.000230581 18 1 -0.000017482 -0.000076420 -0.000438863 19 8 -0.000733092 -0.001652777 -0.000500067 20 8 0.000928139 0.000630926 0.001383057 21 8 0.001192761 -0.000765949 0.000815043 22 1 -0.001246959 -0.000127529 -0.000912898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652777 RMS 0.000523217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002582313 RMS 0.000510585 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -9.75D-05 DEPred=-1.87D-04 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 4.0523D-01 3.8484D-01 Trust test= 5.20D-01 RLast= 1.28D-01 DXMaxT set to 3.85D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00281 0.00357 0.00402 0.00409 Eigenvalues --- 0.00844 0.01119 0.03186 0.04143 0.04500 Eigenvalues --- 0.04682 0.04838 0.05553 0.05566 0.05582 Eigenvalues --- 0.05711 0.05745 0.05776 0.06362 0.07266 Eigenvalues --- 0.08453 0.09487 0.13030 0.15634 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16035 0.16524 0.16698 Eigenvalues --- 0.19170 0.20017 0.23762 0.27419 0.28130 Eigenvalues --- 0.28853 0.29529 0.29684 0.31404 0.33468 Eigenvalues --- 0.33814 0.33930 0.34072 0.34113 0.34171 Eigenvalues --- 0.34219 0.34236 0.34246 0.34270 0.34519 Eigenvalues --- 0.35556 0.42898 0.48731 0.52906 0.60018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.63882036D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68473 0.31527 Iteration 1 RMS(Cart)= 0.02675977 RMS(Int)= 0.00036317 Iteration 2 RMS(Cart)= 0.00043229 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05716 0.00043 0.00005 0.00022 0.00027 2.05743 R2 2.05349 0.00086 0.00026 0.00059 0.00085 2.05434 R3 2.05811 0.00040 0.00017 -0.00010 0.00007 2.05819 R4 2.86544 0.00024 -0.00171 0.00357 0.00186 2.86730 R5 2.90259 -0.00025 -0.00339 0.00581 0.00242 2.90501 R6 2.87258 0.00056 -0.00138 0.00357 0.00218 2.87477 R7 2.81223 -0.00131 0.00099 -0.00648 -0.00549 2.80674 R8 2.06409 0.00033 0.00023 -0.00036 -0.00013 2.06396 R9 2.06383 0.00051 0.00000 0.00054 0.00054 2.06437 R10 2.89187 -0.00029 -0.00176 0.00212 0.00036 2.89223 R11 2.07297 0.00080 -0.00012 0.00140 0.00128 2.07426 R12 2.86712 0.00048 -0.00094 0.00241 0.00147 2.86859 R13 2.66686 -0.00086 -0.00014 -0.00189 -0.00202 2.66483 R14 2.05897 0.00040 0.00009 0.00005 0.00014 2.05911 R15 2.05597 0.00040 -0.00001 0.00029 0.00028 2.05625 R16 2.06008 0.00051 0.00002 0.00045 0.00047 2.06055 R17 2.05686 0.00044 0.00001 0.00034 0.00034 2.05721 R18 2.05677 0.00037 0.00011 -0.00002 0.00009 2.05687 R19 2.05780 0.00044 -0.00001 0.00040 0.00039 2.05819 R20 2.44299 0.00136 0.00227 -0.00536 -0.00309 2.43990 R21 1.81782 0.00091 0.00020 -0.00019 0.00001 1.81784 A1 1.89611 0.00007 0.00068 -0.00098 -0.00031 1.89581 A2 1.89484 0.00000 0.00058 -0.00080 -0.00022 1.89462 A3 1.92560 0.00002 -0.00024 0.00078 0.00054 1.92614 A4 1.89203 -0.00005 0.00052 -0.00170 -0.00118 1.89085 A5 1.94612 -0.00013 -0.00126 0.00197 0.00071 1.94683 A6 1.90813 0.00009 -0.00021 0.00062 0.00041 1.90854 A7 2.00043 -0.00047 -0.00140 -0.00041 -0.00181 1.99861 A8 1.94657 0.00044 0.00199 -0.00112 0.00087 1.94744 A9 1.89018 -0.00048 -0.00168 -0.00118 -0.00287 1.88732 A10 1.91586 0.00017 0.00110 0.00133 0.00244 1.91830 A11 1.93124 0.00021 0.00056 -0.00339 -0.00284 1.92840 A12 1.76510 0.00021 -0.00048 0.00532 0.00484 1.76994 A13 1.83755 0.00066 -0.00003 0.00363 0.00361 1.84116 A14 1.89408 0.00057 0.00040 -0.00080 -0.00042 1.89366 A15 2.09549 -0.00213 -0.00333 -0.00110 -0.00443 2.09106 A16 1.85880 -0.00027 0.00135 -0.00131 0.00004 1.85884 A17 1.86544 0.00058 0.00040 0.00236 0.00277 1.86821 A18 1.89861 0.00074 0.00164 -0.00256 -0.00093 1.89768 A19 1.89645 -0.00017 0.00112 -0.00362 -0.00250 1.89395 A20 1.92612 0.00046 -0.00019 0.00193 0.00175 1.92787 A21 1.97789 -0.00056 -0.00199 0.00044 -0.00155 1.97634 A22 1.88353 0.00008 0.00231 -0.00261 -0.00029 1.88323 A23 1.91471 0.00022 -0.00045 0.00176 0.00130 1.91600 A24 1.86294 0.00000 -0.00064 0.00206 0.00143 1.86438 A25 1.93973 -0.00012 -0.00041 0.00033 -0.00009 1.93964 A26 1.91557 -0.00008 -0.00084 0.00151 0.00067 1.91623 A27 1.92326 0.00026 0.00024 0.00043 0.00066 1.92393 A28 1.89641 0.00006 0.00040 -0.00088 -0.00048 1.89593 A29 1.89924 -0.00003 0.00033 -0.00064 -0.00031 1.89894 A30 1.88867 -0.00007 0.00032 -0.00081 -0.00050 1.88817 A31 1.93143 0.00001 -0.00065 0.00137 0.00072 1.93215 A32 1.91232 -0.00009 -0.00065 0.00102 0.00036 1.91268 A33 1.93372 0.00012 0.00012 0.00010 0.00022 1.93393 A34 1.89371 0.00002 0.00036 -0.00072 -0.00036 1.89335 A35 1.89831 -0.00007 0.00040 -0.00105 -0.00065 1.89766 A36 1.89349 0.00001 0.00047 -0.00079 -0.00032 1.89317 A37 2.01345 -0.00258 -0.00479 0.00319 -0.00160 2.01185 A38 1.89842 -0.00080 -0.00640 0.01136 0.00496 1.90338 D1 -3.05497 -0.00025 -0.00146 -0.00425 -0.00571 -3.06068 D2 -0.86454 -0.00003 0.00060 -0.00371 -0.00312 -0.86766 D3 1.06287 0.00018 0.00010 0.00139 0.00149 1.06435 D4 1.11954 -0.00027 -0.00131 -0.00485 -0.00616 1.11338 D5 -2.97321 -0.00005 0.00074 -0.00431 -0.00357 -2.97678 D6 -1.04581 0.00016 0.00024 0.00079 0.00104 -1.04477 D7 -0.97234 -0.00018 -0.00102 -0.00438 -0.00540 -0.97774 D8 1.21809 0.00004 0.00103 -0.00384 -0.00281 1.21528 D9 -3.13769 0.00025 0.00053 0.00126 0.00180 -3.13589 D10 1.47534 0.00019 -0.00357 -0.01354 -0.01712 1.45823 D11 -2.82325 0.00045 -0.00186 -0.01364 -0.01550 -2.83874 D12 -0.62600 0.00027 -0.00191 -0.01897 -0.02088 -0.64688 D13 -0.73104 -0.00018 -0.00609 -0.01281 -0.01890 -0.74994 D14 1.25355 0.00008 -0.00438 -0.01290 -0.01728 1.23627 D15 -2.83239 -0.00010 -0.00443 -0.01824 -0.02266 -2.85505 D16 -2.66449 -0.00063 -0.00640 -0.01808 -0.02448 -2.68897 D17 -0.67989 -0.00037 -0.00469 -0.01817 -0.02286 -0.70275 D18 1.51735 -0.00055 -0.00474 -0.02350 -0.02824 1.48911 D19 1.03890 -0.00003 -0.00159 0.00630 0.00472 1.04361 D20 -1.04856 0.00000 -0.00121 0.00570 0.00449 -1.04408 D21 -3.13718 -0.00003 -0.00145 0.00596 0.00452 -3.13267 D22 -3.00776 -0.00017 -0.00103 0.00594 0.00490 -3.00286 D23 1.18796 -0.00015 -0.00066 0.00534 0.00467 1.19264 D24 -0.90065 -0.00018 -0.00089 0.00560 0.00470 -0.89595 D25 -0.96716 0.00024 -0.00020 0.00530 0.00510 -0.96206 D26 -3.05462 0.00026 0.00018 0.00469 0.00488 -3.04975 D27 1.13994 0.00023 -0.00006 0.00496 0.00490 1.14485 D28 1.01592 -0.00074 -0.01901 -0.02426 -0.04326 0.97266 D29 -1.19027 0.00005 -0.01642 -0.02057 -0.03700 -1.22727 D30 3.06363 -0.00033 -0.01766 -0.02347 -0.04112 3.02250 D31 0.86011 -0.00019 -0.00619 -0.00712 -0.01332 0.84679 D32 2.92209 0.00007 -0.00281 -0.01135 -0.01416 2.90792 D33 -1.27300 0.00002 -0.00508 -0.00705 -0.01214 -1.28514 D34 -1.22731 -0.00012 -0.00424 -0.01322 -0.01746 -1.24476 D35 0.83467 0.00014 -0.00086 -0.01744 -0.01830 0.81636 D36 2.92276 0.00010 -0.00313 -0.01314 -0.01628 2.90649 D37 3.05524 -0.00046 -0.00684 -0.01164 -0.01848 3.03676 D38 -1.16598 -0.00020 -0.00346 -0.01587 -0.01932 -1.18530 D39 0.92212 -0.00024 -0.00573 -0.01157 -0.01730 0.90483 D40 -1.08740 -0.00020 -0.00265 0.00460 0.00195 -1.08545 D41 3.09764 -0.00014 -0.00233 0.00449 0.00216 3.09980 D42 1.01941 -0.00016 -0.00235 0.00429 0.00195 1.02136 D43 0.98249 -0.00010 -0.00001 -0.00024 -0.00026 0.98224 D44 -1.11566 -0.00004 0.00031 -0.00035 -0.00004 -1.11571 D45 3.08930 -0.00005 0.00029 -0.00055 -0.00026 3.08904 D46 3.03950 0.00020 0.00030 0.00156 0.00186 3.04136 D47 0.94135 0.00026 0.00062 0.00145 0.00207 0.94342 D48 -1.13687 0.00025 0.00061 0.00125 0.00186 -1.13501 D49 0.86264 -0.00090 0.00758 -0.05167 -0.04410 0.81855 D50 -1.26028 -0.00046 0.00783 -0.04859 -0.04076 -1.30104 D51 2.98650 -0.00066 0.00569 -0.04756 -0.04187 2.94463 Item Value Threshold Converged? Maximum Force 0.002582 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.169929 0.001800 NO RMS Displacement 0.026729 0.001200 NO Predicted change in Energy=-1.038081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.261472 -0.094360 1.769838 2 6 0 -1.215023 -0.256584 1.516874 3 1 0 -0.631390 0.574898 1.903942 4 1 0 -0.877637 -1.169227 2.006257 5 6 0 -1.051170 -0.401146 0.015383 6 6 0 0.376001 -0.745858 -0.440191 7 1 0 0.460223 -1.830206 -0.340188 8 1 0 0.462313 -0.524918 -1.506546 9 6 0 1.575527 -0.133853 0.287151 10 1 0 1.431359 -0.263562 1.367532 11 6 0 2.855018 -0.851825 -0.102363 12 1 0 2.821400 -1.900961 0.190016 13 1 0 3.705194 -0.381532 0.387569 14 1 0 3.007714 -0.792161 -1.180366 15 6 0 -2.036096 -1.407301 -0.560643 16 1 0 -3.061245 -1.098333 -0.363882 17 1 0 -1.874692 -2.380433 -0.100556 18 1 0 -1.901590 -1.507820 -1.636771 19 8 0 -1.510748 0.858604 -0.623231 20 8 0 -0.928874 1.932682 -0.205121 21 8 0 1.767719 1.231605 -0.008081 22 1 0 0.924030 1.688984 0.057932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088744 0.000000 3 H 1.767217 1.087112 0.000000 4 H 1.768115 1.089147 1.764392 0.000000 5 C 2.153383 1.517307 2.166917 2.140944 0.000000 6 C 3.502134 2.569212 2.873011 2.781359 1.537268 7 H 3.856552 2.954897 3.465872 2.780750 2.110202 8 H 4.282414 3.467928 3.746626 3.814496 2.149935 9 C 4.113694 3.051958 2.826096 3.169438 2.654212 10 H 3.718531 2.650601 2.290345 2.561183 2.830227 11 C 5.500669 4.420574 4.268002 4.298806 3.933863 12 H 5.620963 4.556011 4.581395 4.185336 4.156530 13 H 6.131413 5.049700 4.692558 4.923713 4.770943 14 H 6.079058 5.039192 4.962347 5.039117 4.249383 15 C 2.684353 2.512845 3.460707 2.826249 1.521260 16 H 2.490052 2.766645 3.721146 3.223466 2.161091 17 H 2.978943 2.749906 3.781243 2.626748 2.146907 18 H 3.705720 3.461566 4.299740 3.799313 2.162765 19 O 2.683003 2.431286 2.690792 3.380405 1.485265 20 O 3.128126 2.800006 2.525909 3.809810 2.347409 21 O 4.599300 3.665644 3.137327 4.101154 3.257693 22 H 4.032165 3.238718 2.658621 3.900172 2.876086 6 7 8 9 10 6 C 0.000000 7 H 1.092202 0.000000 8 H 1.092418 1.750478 0.000000 9 C 1.530503 2.124870 2.146981 0.000000 10 H 2.148082 2.512725 3.044287 1.097649 0.000000 11 C 2.504173 2.597852 2.793499 1.517993 2.129190 12 H 2.776941 2.421008 3.215137 2.164326 2.449456 13 H 3.449847 3.627412 3.758258 2.146371 2.478824 14 H 2.734213 2.876308 2.580093 2.153634 3.042384 15 C 2.504042 2.541468 2.813428 3.922275 4.129073 16 H 3.456114 3.596796 3.748326 4.780557 4.886525 17 H 2.802286 2.410810 3.298687 4.135390 4.191229 18 H 2.683246 2.713526 2.563414 4.204712 4.656454 19 O 2.483470 3.345825 2.566583 3.367323 3.725371 20 O 2.988734 4.013373 3.109486 3.284040 3.587119 21 O 2.456413 3.345823 2.652331 1.410169 2.059363 22 H 2.544979 3.571879 2.749934 1.949288 2.405176 11 12 13 14 15 11 C 0.000000 12 H 1.089634 0.000000 13 H 1.088121 1.768837 0.000000 14 H 1.090398 1.772597 1.764515 0.000000 15 C 4.943841 4.939884 5.908782 5.118835 0.000000 16 H 5.927169 5.962930 6.845668 6.131285 1.088627 17 H 4.970594 4.729441 5.947184 5.246570 1.088447 18 H 5.040839 5.079207 6.066506 4.982143 1.089149 19 O 4.717710 5.200392 5.455796 4.842719 2.326850 20 O 4.699136 5.377500 5.213583 4.885959 3.536640 21 O 2.351976 3.310961 2.551972 2.647163 4.662420 22 H 3.195328 4.062655 3.482897 3.468603 4.328044 16 17 18 19 20 16 H 0.000000 17 H 1.766644 0.000000 18 H 1.769950 1.766956 0.000000 19 O 2.510160 3.301061 2.603839 0.000000 20 O 3.709348 4.416839 3.851343 1.291138 0.000000 21 O 5.373463 5.130550 4.860135 3.356470 2.793197 22 H 4.881545 4.941470 4.590828 2.661139 1.887283 21 22 21 O 0.000000 22 H 0.961959 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.241974 -0.091631 1.789735 2 6 0 -1.196981 -0.249227 1.527977 3 1 0 -0.614907 0.588654 1.903420 4 1 0 -0.849263 -1.156166 2.020717 5 6 0 -1.046500 -0.403738 0.026077 6 6 0 0.378405 -0.742940 -0.440590 7 1 0 0.470351 -1.825987 -0.333541 8 1 0 0.453200 -0.529266 -1.509293 9 6 0 1.580938 -0.118233 0.270816 10 1 0 1.447854 -0.240935 1.353435 11 6 0 2.861134 -0.831109 -0.125681 12 1 0 2.836854 -1.878269 0.174600 13 1 0 3.712969 -0.352003 0.352692 14 1 0 3.003206 -0.778379 -1.205497 15 6 0 -2.030545 -1.420144 -0.533216 16 1 0 -3.055690 -1.116090 -0.328922 17 1 0 -1.858698 -2.388872 -0.067651 18 1 0 -1.905643 -1.527687 -1.609822 19 8 0 -1.519991 0.848448 -0.617234 20 8 0 -0.940896 1.929128 -0.212491 21 8 0 1.761777 1.246194 -0.036125 22 1 0 0.915910 1.698818 0.034623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2940282 1.1784652 0.9590439 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.9841171287 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9689422270 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.80D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000909 0.000832 0.000396 Ang= 0.15 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) = -462.050830977 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000389499 0.000019021 -0.000045959 2 6 0.000406083 0.000009175 -0.000083043 3 1 0.000206669 0.000296136 -0.000106341 4 1 0.000119004 -0.000377358 0.000120073 5 6 0.000796047 -0.000268015 0.000529901 6 6 -0.000158647 0.000167550 0.000061497 7 1 -0.000128805 -0.000305075 0.000152044 8 1 -0.000207569 0.000053881 -0.000443915 9 6 -0.000869984 0.000057407 0.000571921 10 1 0.000116134 0.000200719 0.000367058 11 6 -0.000296424 0.000256478 -0.000511069 12 1 -0.000097000 -0.000337189 0.000212864 13 1 0.000182543 0.000243763 0.000171566 14 1 0.000113680 0.000002679 -0.000353516 15 6 0.000455800 0.000409455 -0.000172968 16 1 -0.000235657 0.000206090 0.000128143 17 1 0.000189230 -0.000217343 0.000218199 18 1 -0.000020679 -0.000040329 -0.000341119 19 8 -0.002496795 -0.002041802 -0.001709135 20 8 0.001541818 0.002178630 0.000739798 21 8 0.001872269 -0.000156830 -0.000422341 22 1 -0.001098218 -0.000357040 0.000916344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002496795 RMS 0.000694377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002745989 RMS 0.000438067 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= 1.88D-06 DEPred=-1.04D-04 R=-1.81D-02 Trust test=-1.81D-02 RLast= 1.32D-01 DXMaxT set to 1.92D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00285 0.00365 0.00403 0.00411 Eigenvalues --- 0.00805 0.01782 0.03210 0.04134 0.04484 Eigenvalues --- 0.04681 0.04900 0.05549 0.05562 0.05585 Eigenvalues --- 0.05709 0.05739 0.05771 0.06430 0.07464 Eigenvalues --- 0.08446 0.09467 0.13025 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16021 0.16378 0.16503 0.17228 Eigenvalues --- 0.19679 0.21117 0.24222 0.27516 0.28226 Eigenvalues --- 0.28456 0.29514 0.29679 0.31481 0.33463 Eigenvalues --- 0.33814 0.33936 0.34072 0.34114 0.34177 Eigenvalues --- 0.34219 0.34238 0.34247 0.34271 0.34513 Eigenvalues --- 0.35396 0.43003 0.47009 0.52927 0.61080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.56763599D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46127 0.44185 0.09688 Iteration 1 RMS(Cart)= 0.03539621 RMS(Int)= 0.00040990 Iteration 2 RMS(Cart)= 0.00065143 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05743 0.00037 -0.00013 0.00090 0.00077 2.05820 R2 2.05434 0.00030 -0.00038 0.00130 0.00092 2.05526 R3 2.05819 0.00041 0.00001 0.00073 0.00074 2.05893 R4 2.86730 -0.00016 -0.00153 0.00246 0.00094 2.86823 R5 2.90501 -0.00071 -0.00235 0.00275 0.00040 2.90542 R6 2.87477 -0.00042 -0.00160 0.00233 0.00073 2.87550 R7 2.80674 0.00083 0.00326 -0.00374 -0.00048 2.80626 R8 2.06396 0.00031 0.00014 0.00041 0.00055 2.06452 R9 2.06437 0.00043 -0.00029 0.00122 0.00093 2.06530 R10 2.89223 0.00036 -0.00074 0.00181 0.00107 2.89330 R11 2.07426 0.00032 -0.00073 0.00183 0.00110 2.07536 R12 2.86859 -0.00004 -0.00108 0.00201 0.00093 2.86952 R13 2.66483 -0.00049 0.00105 -0.00181 -0.00076 2.66407 R14 2.05911 0.00038 -0.00005 0.00080 0.00075 2.05986 R15 2.05625 0.00033 -0.00015 0.00089 0.00073 2.05698 R16 2.06055 0.00036 -0.00025 0.00110 0.00085 2.06140 R17 2.05721 0.00030 -0.00018 0.00091 0.00073 2.05793 R18 2.05687 0.00032 -0.00002 0.00066 0.00064 2.05751 R19 2.05819 0.00034 -0.00021 0.00099 0.00078 2.05897 R20 2.43990 0.00275 0.00236 -0.00099 0.00138 2.44127 R21 1.81784 0.00086 0.00005 0.00106 0.00111 1.81895 A1 1.89581 0.00019 0.00037 -0.00021 0.00016 1.89597 A2 1.89462 0.00009 0.00030 -0.00022 0.00008 1.89469 A3 1.92614 -0.00014 -0.00036 0.00023 -0.00013 1.92601 A4 1.89085 0.00017 0.00080 -0.00084 -0.00005 1.89080 A5 1.94683 -0.00028 -0.00077 0.00045 -0.00032 1.94651 A6 1.90854 -0.00001 -0.00028 0.00056 0.00028 1.90881 A7 1.99861 -0.00043 0.00055 -0.00183 -0.00128 1.99733 A8 1.94744 0.00036 0.00014 0.00082 0.00097 1.94841 A9 1.88732 0.00028 0.00103 -0.00102 0.00001 1.88732 A10 1.91830 0.00000 -0.00097 0.00138 0.00040 1.91870 A11 1.92840 0.00029 0.00170 -0.00169 0.00002 1.92842 A12 1.76994 -0.00049 -0.00275 0.00281 0.00005 1.76999 A13 1.84116 0.00009 -0.00195 0.00266 0.00071 1.84186 A14 1.89366 -0.00049 0.00035 -0.00121 -0.00086 1.89280 A15 2.09106 0.00021 0.00136 -0.00262 -0.00125 2.08981 A16 1.85884 0.00006 0.00039 -0.00026 0.00013 1.85897 A17 1.86821 -0.00036 -0.00137 0.00078 -0.00059 1.86762 A18 1.89768 0.00047 0.00100 0.00094 0.00195 1.89963 A19 1.89395 0.00027 0.00169 -0.00122 0.00047 1.89443 A20 1.92787 -0.00071 -0.00100 0.00058 -0.00042 1.92745 A21 1.97634 0.00059 0.00022 0.00041 0.00064 1.97698 A22 1.88323 0.00027 0.00087 -0.00029 0.00058 1.88381 A23 1.91600 -0.00043 -0.00084 -0.00031 -0.00115 1.91485 A24 1.86438 -0.00001 -0.00097 0.00083 -0.00014 1.86424 A25 1.93964 -0.00016 -0.00008 -0.00032 -0.00040 1.93924 A26 1.91623 -0.00018 -0.00062 0.00031 -0.00031 1.91592 A27 1.92393 0.00016 -0.00028 0.00118 0.00089 1.92482 A28 1.89593 0.00012 0.00038 -0.00051 -0.00013 1.89579 A29 1.89894 0.00005 0.00027 -0.00009 0.00017 1.89911 A30 1.88817 0.00001 0.00036 -0.00059 -0.00022 1.88795 A31 1.93215 -0.00020 -0.00059 0.00039 -0.00020 1.93195 A32 1.91268 -0.00024 -0.00040 -0.00002 -0.00042 1.91226 A33 1.93393 0.00016 -0.00008 0.00074 0.00065 1.93459 A34 1.89335 0.00018 0.00031 -0.00025 0.00006 1.89341 A35 1.89766 0.00004 0.00047 -0.00066 -0.00018 1.89747 A36 1.89317 0.00007 0.00032 -0.00023 0.00008 1.89326 A37 2.01185 -0.00032 -0.00061 -0.00064 -0.00125 2.01060 A38 1.90338 -0.00186 -0.00464 0.00206 -0.00258 1.90080 D1 -3.06068 0.00011 0.00263 -0.00331 -0.00068 -3.06136 D2 -0.86766 0.00006 0.00186 -0.00223 -0.00036 -0.86802 D3 1.06435 -0.00019 -0.00077 0.00095 0.00018 1.06454 D4 1.11338 0.00014 0.00292 -0.00350 -0.00058 1.11280 D5 -2.97678 0.00010 0.00215 -0.00241 -0.00026 -2.97704 D6 -1.04477 -0.00015 -0.00048 0.00077 0.00028 -1.04448 D7 -0.97774 0.00012 0.00260 -0.00310 -0.00050 -0.97824 D8 1.21528 0.00007 0.00183 -0.00201 -0.00018 1.21510 D9 -3.13589 -0.00017 -0.00080 0.00117 0.00037 -3.13553 D10 1.45823 0.00019 0.00812 0.03089 0.03902 1.49724 D11 -2.83874 0.00009 0.00778 0.03134 0.03912 -2.79962 D12 -0.64688 0.00046 0.01066 0.02938 0.04004 -0.60684 D13 -0.74994 0.00004 0.00831 0.03007 0.03839 -0.71156 D14 1.23627 -0.00006 0.00797 0.03052 0.03849 1.27476 D15 -2.85505 0.00031 0.01085 0.02856 0.03941 -2.81564 D16 -2.68897 0.00047 0.01122 0.02688 0.03810 -2.65087 D17 -0.70275 0.00037 0.01087 0.02733 0.03821 -0.66455 D18 1.48911 0.00074 0.01376 0.02537 0.03912 1.52824 D19 1.04361 0.00013 -0.00303 0.00388 0.00085 1.04446 D20 -1.04408 0.00018 -0.00279 0.00395 0.00117 -1.04291 D21 -3.13267 0.00015 -0.00288 0.00380 0.00092 -3.13175 D22 -3.00286 -0.00016 -0.00296 0.00317 0.00021 -3.00265 D23 1.19264 -0.00011 -0.00272 0.00325 0.00053 1.19317 D24 -0.89595 -0.00014 -0.00281 0.00309 0.00028 -0.89567 D25 -0.96206 -0.00008 -0.00281 0.00323 0.00042 -0.96164 D26 -3.04975 -0.00002 -0.00257 0.00331 0.00074 -3.04901 D27 1.14485 -0.00006 -0.00266 0.00315 0.00049 1.14534 D28 0.97266 0.00010 0.01747 -0.00745 0.01002 0.98268 D29 -1.22727 0.00025 0.01489 -0.00327 0.01162 -1.21565 D30 3.02250 0.00038 0.01673 -0.00560 0.01113 3.03363 D31 0.84679 0.00022 0.00527 0.02144 0.02671 0.87351 D32 2.90792 0.00030 0.00677 0.02069 0.02746 2.93538 D33 -1.28514 0.00018 0.00498 0.02244 0.02741 -1.25772 D34 -1.24476 0.00026 0.00810 0.01901 0.02711 -1.21765 D35 0.81636 0.00034 0.00960 0.01826 0.02786 0.84422 D36 2.90649 0.00022 0.00781 0.02001 0.02781 2.93430 D37 3.03676 0.00014 0.00785 0.01845 0.02630 3.06306 D38 -1.18530 0.00023 0.00935 0.01770 0.02705 -1.15825 D39 0.90483 0.00010 0.00756 0.01945 0.02700 0.93183 D40 -1.08545 0.00000 -0.00186 0.00008 -0.00179 -1.08724 D41 3.09980 0.00007 -0.00188 0.00072 -0.00116 3.09864 D42 1.02136 0.00007 -0.00177 0.00053 -0.00124 1.02012 D43 0.98224 0.00009 0.00013 -0.00124 -0.00111 0.98113 D44 -1.11571 0.00016 0.00012 -0.00060 -0.00048 -1.11618 D45 3.08904 0.00015 0.00023 -0.00079 -0.00056 3.08848 D46 3.04136 -0.00028 -0.00091 -0.00132 -0.00223 3.03913 D47 0.94342 -0.00021 -0.00093 -0.00067 -0.00160 0.94182 D48 -1.13501 -0.00021 -0.00082 -0.00087 -0.00168 -1.13669 D49 0.81855 0.00069 0.02608 -0.03259 -0.00651 0.81204 D50 -1.30104 0.00024 0.02436 -0.03108 -0.00672 -1.30776 D51 2.94463 0.00015 0.02431 -0.03104 -0.00673 2.93790 Item Value Threshold Converged? Maximum Force 0.002746 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.164666 0.001800 NO RMS Displacement 0.035404 0.001200 NO Predicted change in Energy=-8.597314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.258900 -0.064302 1.759723 2 6 0 -1.212176 -0.227332 1.506665 3 1 0 -0.630209 0.613699 1.876596 4 1 0 -0.869741 -1.129792 2.012033 5 6 0 -1.052138 -0.398691 0.007083 6 6 0 0.375965 -0.745499 -0.444687 7 1 0 0.452652 -1.832273 -0.363530 8 1 0 0.470514 -0.505900 -1.506808 9 6 0 1.573838 -0.154895 0.303955 10 1 0 1.433480 -0.327976 1.379341 11 6 0 2.857068 -0.848649 -0.117732 12 1 0 2.831253 -1.908845 0.134233 13 1 0 3.705942 -0.391824 0.387812 14 1 0 3.006400 -0.746301 -1.193450 15 6 0 -2.034370 -1.419196 -0.548977 16 1 0 -3.060668 -1.110374 -0.355878 17 1 0 -1.868227 -2.383222 -0.070950 18 1 0 -1.901729 -1.539308 -1.623742 19 8 0 -1.517940 0.847400 -0.652873 20 8 0 -0.929291 1.929320 -0.263181 21 8 0 1.756888 1.222161 0.063851 22 1 0 0.907954 1.668490 0.145069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089150 0.000000 3 H 1.768044 1.087597 0.000000 4 H 1.768811 1.089538 1.765072 0.000000 5 C 2.154028 1.517802 2.167495 2.141870 0.000000 6 C 3.502280 2.568747 2.871960 2.781176 1.537482 7 H 3.871232 2.974074 3.489058 2.808113 2.111138 8 H 4.279595 3.462668 3.729948 3.816775 2.149844 9 C 4.100896 3.035397 2.814562 3.136723 2.653926 10 H 3.721275 2.650630 2.322246 2.519531 2.840139 11 C 5.505739 4.425319 4.275150 4.301633 3.936996 12 H 5.652805 4.589158 4.623935 4.222607 4.168628 13 H 6.129335 5.046462 4.693587 4.911168 4.773293 14 H 6.075338 5.035508 4.949718 5.044468 4.246627 15 C 2.686307 2.514400 3.462331 2.828231 1.521648 16 H 2.492562 2.768709 3.723372 3.226072 2.161579 17 H 2.980164 2.750842 3.782480 2.628094 2.147197 18 H 3.708241 3.463556 4.301694 3.801522 2.163886 19 O 2.683438 2.431490 2.690891 3.381002 1.485010 20 O 3.136006 2.804199 2.529616 3.812915 2.346864 21 O 4.545055 3.605286 3.058513 4.028186 3.243611 22 H 3.954572 3.153258 2.544939 3.804752 2.852059 6 7 8 9 10 6 C 0.000000 7 H 1.092495 0.000000 8 H 1.092908 1.751191 0.000000 9 C 1.531071 2.125133 2.149276 0.000000 10 H 2.149358 2.502505 3.047755 1.098231 0.000000 11 C 2.504678 2.609434 2.782561 1.518484 2.130476 12 H 2.777941 2.431331 3.199117 2.164771 2.450144 13 H 3.450635 3.636386 3.751078 2.146866 2.480179 14 H 2.734929 2.896503 2.566456 2.155045 3.044392 15 C 2.504887 2.527905 2.833019 3.917284 4.115235 16 H 3.457089 3.586727 3.762881 4.777757 4.880624 17 H 2.803251 2.403254 3.325017 4.117500 4.150741 18 H 2.684809 2.686462 2.590202 4.208585 4.648597 19 O 2.483454 3.338802 2.552367 3.388098 3.771244 20 O 2.981827 4.008668 3.071866 3.306245 3.657315 21 O 2.457081 3.348619 2.666068 1.409766 2.058647 22 H 2.541292 3.566695 2.765506 1.947660 2.405302 11 12 13 14 15 11 C 0.000000 12 H 1.090030 0.000000 13 H 1.088509 1.769389 0.000000 14 H 1.090846 1.773394 1.765050 0.000000 15 C 4.943446 4.937693 5.906289 5.126158 0.000000 16 H 5.928305 5.965944 6.845173 6.135420 1.089011 17 H 4.968452 4.727816 5.936959 5.263222 1.088788 18 H 5.038971 5.062425 6.067046 4.990365 1.089560 19 O 4.722674 5.208829 5.468788 4.827189 2.327004 20 O 4.698381 5.388055 5.224642 4.849125 3.537717 21 O 2.351940 3.310952 2.551216 2.648948 4.661112 22 H 3.194386 4.061590 3.483181 3.467899 4.321201 16 17 18 19 20 16 H 0.000000 17 H 1.767269 0.000000 18 H 1.770481 1.767619 0.000000 19 O 2.510197 3.301250 2.605044 0.000000 20 O 3.713637 4.417757 3.850733 1.291867 0.000000 21 O 5.368961 5.114530 4.884585 3.373225 2.796889 22 H 4.870626 4.916322 4.616599 2.682511 1.900045 21 22 21 O 0.000000 22 H 0.962546 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.221535 -0.059619 1.802247 2 6 0 -1.178083 -0.215185 1.531590 3 1 0 -0.598006 0.636097 1.880440 4 1 0 -0.817039 -1.107936 2.041234 5 6 0 -1.044240 -0.403175 0.031433 6 6 0 0.378695 -0.741083 -0.442831 7 1 0 0.468048 -1.825961 -0.350103 8 1 0 0.450985 -0.513497 -1.509334 9 6 0 1.584164 -0.129392 0.276096 10 1 0 1.465639 -0.290766 1.355920 11 6 0 2.866384 -0.815292 -0.161220 12 1 0 2.856165 -1.872546 0.103876 13 1 0 3.719782 -0.343831 0.322813 14 1 0 2.994602 -0.724555 -1.240698 15 6 0 -2.026111 -1.440201 -0.493847 16 1 0 -3.051756 -1.139385 -0.285264 17 1 0 -1.841195 -2.396615 -0.007495 18 1 0 -1.912276 -1.572053 -1.569392 19 8 0 -1.535034 0.830039 -0.634568 20 8 0 -0.950385 1.922489 -0.268974 21 8 0 1.748546 1.246409 0.016112 22 1 0 0.896727 1.685136 0.107870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2954779 1.1774199 0.9605178 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 512.0041323640 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9889009735 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004667 -0.001744 -0.002004 Ang= 0.62 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) = -462.050929375 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000115774 0.000012294 -0.000071580 2 6 0.000041792 -0.000117766 -0.000123796 3 1 0.000119008 0.000027346 -0.000099228 4 1 -0.000007614 -0.000118896 0.000009910 5 6 0.000595648 -0.000432960 0.000799574 6 6 0.000153013 0.000083870 -0.000178364 7 1 0.000112899 -0.000071471 0.000085567 8 1 -0.000168037 0.000016164 -0.000078237 9 6 -0.000570940 -0.000260421 0.000184805 10 1 0.000034194 0.000043027 0.000049104 11 6 -0.000312250 0.000048442 -0.000332977 12 1 -0.000048491 -0.000124299 0.000081933 13 1 -0.000029873 0.000116927 0.000096265 14 1 -0.000013844 0.000025885 -0.000022960 15 6 0.000242078 0.000463757 -0.000024264 16 1 -0.000029777 0.000117678 0.000059184 17 1 0.000140544 -0.000019871 0.000121984 18 1 0.000042842 0.000041984 -0.000066455 19 8 -0.001829897 -0.001677298 -0.001324868 20 8 0.001348833 0.001755514 0.000812564 21 8 0.001003531 0.000186057 0.000308323 22 1 -0.000707886 -0.000115962 -0.000286486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829897 RMS 0.000516891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002329315 RMS 0.000298407 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -9.84D-05 DEPred=-8.60D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 3.2361D-01 4.3283D-01 Trust test= 1.14D+00 RLast= 1.44D-01 DXMaxT set to 3.24D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00188 0.00292 0.00361 0.00403 0.00422 Eigenvalues --- 0.00887 0.01907 0.03212 0.04142 0.04503 Eigenvalues --- 0.04727 0.04908 0.05551 0.05559 0.05580 Eigenvalues --- 0.05710 0.05738 0.05770 0.06667 0.07480 Eigenvalues --- 0.08508 0.09456 0.12974 0.15956 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16140 0.16417 0.16520 0.17170 Eigenvalues --- 0.19590 0.20451 0.24342 0.27735 0.28355 Eigenvalues --- 0.29456 0.29645 0.30887 0.32098 0.33483 Eigenvalues --- 0.33817 0.33937 0.34078 0.34113 0.34176 Eigenvalues --- 0.34220 0.34236 0.34247 0.34270 0.34503 Eigenvalues --- 0.35984 0.42871 0.49165 0.52362 0.63192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.60127320D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07021 -0.08019 -0.04069 0.05067 Iteration 1 RMS(Cart)= 0.01791763 RMS(Int)= 0.00020940 Iteration 2 RMS(Cart)= 0.00025769 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05820 0.00010 0.00006 0.00063 0.00069 2.05888 R2 2.05526 0.00005 0.00010 0.00061 0.00070 2.05596 R3 2.05893 0.00010 0.00008 0.00048 0.00056 2.05948 R4 2.86823 -0.00031 -0.00023 0.00086 0.00063 2.86886 R5 2.90542 -0.00047 -0.00054 0.00144 0.00090 2.90632 R6 2.87550 -0.00069 -0.00019 -0.00091 -0.00111 2.87439 R7 2.80626 0.00044 0.00018 -0.00136 -0.00118 2.80508 R8 2.06452 0.00009 0.00008 0.00024 0.00031 2.06483 R9 2.06530 0.00007 0.00006 0.00074 0.00080 2.06609 R10 2.89330 -0.00049 -0.00021 -0.00012 -0.00033 2.89297 R11 2.07536 0.00004 0.00005 0.00107 0.00111 2.07647 R12 2.86952 -0.00033 -0.00010 0.00012 0.00001 2.86953 R13 2.66407 0.00010 -0.00006 -0.00103 -0.00108 2.66299 R14 2.05986 0.00014 0.00007 0.00069 0.00076 2.06062 R15 2.05698 0.00007 0.00005 0.00056 0.00061 2.05759 R16 2.06140 0.00002 0.00006 0.00051 0.00056 2.06197 R17 2.05793 0.00007 0.00005 0.00058 0.00063 2.05856 R18 2.05751 0.00009 0.00006 0.00045 0.00051 2.05802 R19 2.05897 0.00007 0.00005 0.00061 0.00066 2.05963 R20 2.44127 0.00233 0.00049 0.00181 0.00230 2.44357 R21 1.81895 0.00055 0.00011 0.00136 0.00147 1.82042 A1 1.89597 0.00014 0.00012 0.00056 0.00068 1.89665 A2 1.89469 0.00005 0.00010 -0.00002 0.00008 1.89478 A3 1.92601 -0.00010 -0.00005 -0.00042 -0.00047 1.92553 A4 1.89080 0.00009 0.00009 -0.00014 -0.00005 1.89075 A5 1.94651 -0.00016 -0.00023 -0.00029 -0.00052 1.94599 A6 1.90881 -0.00001 -0.00002 0.00032 0.00030 1.90912 A7 1.99733 -0.00009 -0.00030 -0.00011 -0.00041 1.99692 A8 1.94841 0.00001 0.00038 -0.00078 -0.00040 1.94800 A9 1.88732 0.00015 -0.00024 0.00183 0.00158 1.88891 A10 1.91870 0.00010 0.00018 -0.00006 0.00012 1.91882 A11 1.92842 -0.00001 0.00012 -0.00024 -0.00012 1.92830 A12 1.76999 -0.00017 -0.00012 -0.00065 -0.00077 1.76922 A13 1.84186 0.00030 0.00001 0.00176 0.00177 1.84363 A14 1.89280 0.00011 0.00001 -0.00020 -0.00019 1.89260 A15 2.08981 -0.00076 -0.00058 -0.00322 -0.00379 2.08602 A16 1.85897 -0.00008 0.00023 0.00022 0.00045 1.85942 A17 1.86762 0.00008 0.00000 -0.00114 -0.00115 1.86647 A18 1.89963 0.00039 0.00041 0.00282 0.00323 1.90286 A19 1.89443 0.00002 0.00024 -0.00129 -0.00105 1.89338 A20 1.92745 -0.00019 -0.00008 -0.00107 -0.00115 1.92630 A21 1.97698 0.00007 -0.00026 0.00177 0.00152 1.97849 A22 1.88381 0.00011 0.00041 -0.00038 0.00003 1.88384 A23 1.91485 -0.00004 -0.00017 0.00042 0.00025 1.91510 A24 1.86424 0.00003 -0.00013 0.00050 0.00037 1.86461 A25 1.93924 -0.00005 -0.00009 -0.00023 -0.00032 1.93891 A26 1.91592 -0.00019 -0.00016 -0.00091 -0.00107 1.91485 A27 1.92482 0.00001 0.00009 0.00066 0.00075 1.92557 A28 1.89579 0.00010 0.00006 -0.00006 0.00000 1.89580 A29 1.89911 0.00005 0.00007 0.00053 0.00060 1.89971 A30 1.88795 0.00008 0.00004 0.00001 0.00006 1.88800 A31 1.93195 -0.00011 -0.00013 -0.00022 -0.00035 1.93160 A32 1.91226 -0.00020 -0.00014 -0.00116 -0.00130 1.91096 A33 1.93459 -0.00002 0.00006 0.00019 0.00025 1.93484 A34 1.89341 0.00015 0.00007 0.00060 0.00066 1.89407 A35 1.89747 0.00008 0.00006 0.00018 0.00024 1.89771 A36 1.89326 0.00011 0.00008 0.00045 0.00054 1.89379 A37 2.01060 -0.00082 -0.00084 -0.00098 -0.00183 2.00877 A38 1.90080 -0.00064 -0.00126 0.00006 -0.00120 1.89961 D1 -3.06136 -0.00003 -0.00023 -0.00643 -0.00666 -3.06802 D2 -0.86802 0.00004 0.00010 -0.00727 -0.00717 -0.87519 D3 1.06454 -0.00008 0.00001 -0.00743 -0.00742 1.05712 D4 1.11280 -0.00003 -0.00019 -0.00666 -0.00685 1.10595 D5 -2.97704 0.00004 0.00014 -0.00750 -0.00736 -2.98441 D6 -1.04448 -0.00008 0.00005 -0.00766 -0.00761 -1.05210 D7 -0.97824 -0.00003 -0.00015 -0.00651 -0.00666 -0.98490 D8 1.21510 0.00004 0.00018 -0.00735 -0.00717 1.20793 D9 -3.13553 -0.00008 0.00009 -0.00751 -0.00742 3.14024 D10 1.49724 -0.00012 0.00234 0.02329 0.02562 1.52287 D11 -2.79962 -0.00002 0.00260 0.02431 0.02691 -2.77271 D12 -0.60684 0.00003 0.00271 0.02547 0.02819 -0.57866 D13 -0.71156 -0.00014 0.00191 0.02449 0.02640 -0.68516 D14 1.27476 -0.00004 0.00217 0.02551 0.02768 1.30244 D15 -2.81564 0.00000 0.00228 0.02667 0.02896 -2.78669 D16 -2.65087 0.00001 0.00189 0.02543 0.02732 -2.62355 D17 -0.66455 0.00011 0.00216 0.02645 0.02860 -0.63594 D18 1.52824 0.00015 0.00227 0.02761 0.02988 1.55811 D19 1.04446 0.00003 -0.00024 0.00205 0.00181 1.04627 D20 -1.04291 0.00004 -0.00016 0.00219 0.00203 -1.04088 D21 -3.13175 0.00004 -0.00021 0.00226 0.00204 -3.12970 D22 -3.00265 -0.00001 -0.00020 0.00124 0.00104 -3.00160 D23 1.19317 0.00001 -0.00012 0.00138 0.00127 1.19443 D24 -0.89567 0.00001 -0.00017 0.00145 0.00128 -0.89439 D25 -0.96164 -0.00006 -0.00005 0.00061 0.00056 -0.96108 D26 -3.04901 -0.00004 0.00003 0.00075 0.00078 -3.04823 D27 1.14534 -0.00005 -0.00002 0.00082 0.00080 1.14614 D28 0.98268 0.00010 -0.00192 0.02879 0.02687 1.00955 D29 -1.21565 0.00012 -0.00145 0.02782 0.02637 -1.18928 D30 3.03363 0.00009 -0.00165 0.02833 0.02668 3.06031 D31 0.87351 -0.00001 0.00101 -0.00097 0.00005 0.87356 D32 2.93538 0.00003 0.00162 -0.00283 -0.00121 2.93417 D33 -1.25772 -0.00002 0.00123 -0.00175 -0.00052 -1.25825 D34 -1.21765 0.00004 0.00140 -0.00018 0.00121 -1.21644 D35 0.84422 0.00008 0.00200 -0.00204 -0.00005 0.84417 D36 2.93430 0.00003 0.00161 -0.00097 0.00064 2.93494 D37 3.06306 -0.00010 0.00093 -0.00124 -0.00031 3.06275 D38 -1.15825 -0.00007 0.00154 -0.00310 -0.00157 -1.15982 D39 0.93183 -0.00011 0.00115 -0.00203 -0.00089 0.93095 D40 -1.08724 -0.00003 -0.00057 0.00022 -0.00035 -1.08759 D41 3.09864 0.00001 -0.00048 0.00104 0.00056 3.09920 D42 1.02012 0.00002 -0.00048 0.00118 0.00069 1.02081 D43 0.98113 -0.00004 -0.00008 -0.00218 -0.00226 0.97887 D44 -1.11618 -0.00001 0.00002 -0.00136 -0.00135 -1.11753 D45 3.08848 0.00000 0.00001 -0.00122 -0.00121 3.08727 D46 3.03913 -0.00002 -0.00013 -0.00163 -0.00175 3.03738 D47 0.94182 0.00001 -0.00003 -0.00081 -0.00085 0.94098 D48 -1.13669 0.00003 -0.00004 -0.00067 -0.00071 -1.13740 D49 0.81204 -0.00017 0.00120 -0.04206 -0.04085 0.77118 D50 -1.30776 -0.00021 0.00119 -0.04191 -0.04072 -1.34848 D51 2.93790 -0.00034 0.00086 -0.04195 -0.04109 2.89680 Item Value Threshold Converged? Maximum Force 0.002329 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.075297 0.001800 NO RMS Displacement 0.017917 0.001200 NO Predicted change in Energy=-2.708773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.251965 -0.052792 1.760943 2 6 0 -1.206073 -0.217752 1.504156 3 1 0 -0.621264 0.624829 1.867105 4 1 0 -0.861877 -1.118224 2.012500 5 6 0 -1.053143 -0.396169 0.004318 6 6 0 0.375144 -0.737085 -0.452950 7 1 0 0.451810 -1.825369 -0.392391 8 1 0 0.471069 -0.476729 -1.510487 9 6 0 1.569714 -0.162442 0.312836 10 1 0 1.423698 -0.358511 1.384116 11 6 0 2.853567 -0.849654 -0.117603 12 1 0 2.824967 -1.914924 0.113534 13 1 0 3.700584 -0.403890 0.401443 14 1 0 3.008414 -0.725841 -1.190584 15 6 0 -2.031712 -1.425567 -0.540086 16 1 0 -3.059042 -1.120834 -0.344132 17 1 0 -1.856979 -2.384976 -0.055270 18 1 0 -1.903293 -1.552627 -1.614919 19 8 0 -1.530150 0.841781 -0.661523 20 8 0 -0.923437 1.925958 -0.303026 21 8 0 1.755905 1.218557 0.103079 22 1 0 0.900623 1.658952 0.153497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089515 0.000000 3 H 1.769075 1.087969 0.000000 4 H 1.769399 1.089832 1.765579 0.000000 5 C 2.154255 1.518135 2.167703 2.142601 0.000000 6 C 3.503039 2.569089 2.868850 2.784588 1.537960 7 H 3.884491 2.988293 3.501469 2.830075 2.113025 8 H 4.277487 3.459472 3.716820 3.820955 2.150429 9 C 4.088308 3.021140 2.799273 3.116891 2.651262 10 H 3.707554 2.636269 2.319937 2.489153 2.835490 11 C 5.498216 4.417021 4.264694 4.291152 3.934831 12 H 5.653028 4.589499 4.626215 4.222987 4.166327 13 H 6.115909 5.032485 4.678119 4.890994 4.770292 14 H 6.069275 5.028089 4.934404 5.039133 4.246495 15 C 2.688448 2.513846 3.462377 2.824654 1.521063 16 H 2.494680 2.768613 3.725543 3.221995 2.161061 17 H 2.982235 2.748153 3.779080 2.621175 2.145939 18 H 3.710461 3.463616 4.302256 3.798871 2.163811 19 O 2.681346 2.432653 2.695756 3.382101 1.484385 20 O 3.152842 2.818029 2.548277 3.825245 2.345967 21 O 4.519720 3.577613 3.019145 3.994899 3.241581 22 H 3.931000 3.128013 2.514360 3.778228 2.839539 6 7 8 9 10 6 C 0.000000 7 H 1.092660 0.000000 8 H 1.093330 1.751953 0.000000 9 C 1.530895 2.124236 2.151814 0.000000 10 H 2.148859 2.500443 3.049623 1.098819 0.000000 11 C 2.503539 2.606907 2.784869 1.518492 2.130940 12 H 2.776660 2.428138 3.201045 2.164851 2.449562 13 H 3.449574 3.633911 3.753738 2.146336 2.480306 14 H 2.734656 2.895220 2.569536 2.155818 3.045544 15 C 2.504907 2.519829 2.847084 3.910656 4.096464 16 H 3.457273 3.581170 3.773187 4.772368 4.864456 17 H 2.802867 2.399441 3.343482 4.100900 4.115973 18 H 2.684503 2.667485 2.608842 4.208400 4.635622 19 O 2.483237 3.333809 2.542457 3.401028 3.788212 20 O 2.966579 3.996467 3.029111 3.310060 3.684330 21 O 2.457683 3.348379 2.669905 1.409192 2.058776 22 H 2.526837 3.555267 2.741258 1.946933 2.420369 11 12 13 14 15 11 C 0.000000 12 H 1.090433 0.000000 13 H 1.088830 1.769977 0.000000 14 H 1.091145 1.774344 1.765589 0.000000 15 C 4.937218 4.924838 5.898264 5.129877 0.000000 16 H 5.923158 5.954964 6.838306 6.138935 1.089342 17 H 4.954830 4.708510 5.917752 5.264382 1.089057 18 H 5.036253 5.047302 6.065373 4.998850 1.089909 19 O 4.730092 5.212214 5.481074 4.830725 2.325333 20 O 4.690859 5.382976 5.225518 4.824858 3.537964 21 O 2.351820 3.310847 2.550123 2.650100 4.663807 22 H 3.190703 4.059223 3.486628 3.454936 4.312065 16 17 18 19 20 16 H 0.000000 17 H 1.768177 0.000000 18 H 1.771186 1.768461 0.000000 19 O 2.508008 3.299442 2.604110 0.000000 20 O 3.720947 4.417809 3.844702 1.293082 0.000000 21 O 5.371822 5.105238 4.901093 3.394810 2.800752 22 H 4.863517 4.899113 4.615570 2.690852 1.899184 21 22 21 O 0.000000 22 H 0.963326 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.203301 -0.056168 1.816494 2 6 0 -1.162257 -0.211886 1.535387 3 1 0 -0.578032 0.639841 1.877322 4 1 0 -0.795853 -1.104486 2.042091 5 6 0 -1.044125 -0.400666 0.033674 6 6 0 0.376203 -0.729806 -0.455874 7 1 0 0.466277 -1.816678 -0.388779 8 1 0 0.443354 -0.476920 -1.517434 9 6 0 1.582770 -0.136181 0.275868 10 1 0 1.465176 -0.325216 1.351898 11 6 0 2.863177 -0.812929 -0.180628 12 1 0 2.851945 -1.876558 0.059394 13 1 0 3.717694 -0.353903 0.313989 14 1 0 2.990351 -0.696063 -1.258016 15 6 0 -2.024357 -1.444896 -0.478537 16 1 0 -3.049869 -1.149706 -0.259782 17 1 0 -1.827284 -2.398445 0.009266 18 1 0 -1.920891 -1.579180 -1.555182 19 8 0 -1.550853 0.826684 -0.629830 20 8 0 -0.947494 1.920186 -0.294758 21 8 0 1.748592 1.245019 0.050900 22 1 0 0.890014 1.676550 0.118891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2956920 1.1773463 0.9620099 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 512.0790728910 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 = 512.0638136950 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000680 -0.001441 -0.000311 Ang= -0.19 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) = -462.050966489 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0059 = 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 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 0.000121187 -0.000027007 -0.000096414 2 6 -0.000259299 0.000270967 -0.000225119 3 1 -0.000041834 -0.000079570 -0.000079637 4 1 -0.000078955 0.000078233 -0.000117579 5 6 0.000687579 -0.000887571 0.000480547 6 6 0.000000306 0.000211847 -0.000000909 7 1 0.000062433 0.000136471 0.000026573 8 1 -0.000030681 -0.000063588 0.000245458 9 6 -0.000173064 -0.000781680 -0.000141368 10 1 0.000155497 0.000115217 -0.000314780 11 6 0.000005583 -0.000087125 -0.000109197 12 1 0.000031730 0.000096467 0.000006102 13 1 -0.000098889 -0.000022292 -0.000044596 14 1 -0.000094468 0.000004867 0.000196808 15 6 -0.000136859 0.000182048 -0.000045923 16 1 0.000118795 -0.000041248 -0.000012038 17 1 -0.000008010 0.000089163 -0.000025633 18 1 0.000023560 0.000056125 0.000166700 19 8 -0.001138433 -0.000697312 -0.000503370 20 8 0.000865895 0.000929734 0.000529574 21 8 0.000073386 0.000707253 0.000432221 22 1 -0.000085461 -0.000191001 -0.000367420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138433 RMS 0.000341130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001332050 RMS 0.000200871 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -3.71D-05 DEPred=-2.71D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.4425D-01 3.6304D-01 Trust test= 1.37D+00 RLast= 1.21D-01 DXMaxT set to 3.63D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00297 0.00360 0.00405 0.00421 Eigenvalues --- 0.00877 0.01843 0.03225 0.04439 0.04508 Eigenvalues --- 0.04722 0.05074 0.05557 0.05561 0.05581 Eigenvalues --- 0.05720 0.05745 0.05788 0.06828 0.07648 Eigenvalues --- 0.08595 0.09435 0.13003 0.15984 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16055 0.16150 0.16340 0.16932 0.17484 Eigenvalues --- 0.19727 0.21143 0.24858 0.27748 0.28414 Eigenvalues --- 0.29564 0.29951 0.30690 0.32103 0.33543 Eigenvalues --- 0.33818 0.33971 0.34069 0.34118 0.34182 Eigenvalues --- 0.34220 0.34241 0.34249 0.34278 0.34569 Eigenvalues --- 0.39873 0.45638 0.50380 0.53070 0.58938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.66944607D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51088 -0.27024 -0.01753 -0.20152 -0.02160 Iteration 1 RMS(Cart)= 0.02382320 RMS(Int)= 0.00040888 Iteration 2 RMS(Cart)= 0.00048682 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05888 -0.00014 0.00059 -0.00032 0.00027 2.05916 R2 2.05596 -0.00011 0.00075 -0.00023 0.00052 2.05649 R3 2.05948 -0.00014 0.00047 -0.00043 0.00004 2.05952 R4 2.86886 -0.00046 0.00108 -0.00116 -0.00008 2.86878 R5 2.90632 -0.00015 0.00133 0.00124 0.00257 2.90889 R6 2.87439 -0.00022 0.00019 -0.00082 -0.00062 2.87377 R7 2.80508 0.00027 -0.00201 0.00001 -0.00200 2.80308 R8 2.06483 -0.00013 0.00025 -0.00052 -0.00028 2.06455 R9 2.06609 -0.00026 0.00075 -0.00064 0.00012 2.06621 R10 2.89297 -0.00037 0.00029 -0.00047 -0.00018 2.89280 R11 2.07647 -0.00035 0.00113 -0.00083 0.00030 2.07676 R12 2.86953 -0.00014 0.00062 -0.00025 0.00037 2.86991 R13 2.66299 0.00050 -0.00118 0.00044 -0.00074 2.66225 R14 2.06062 -0.00009 0.00059 -0.00015 0.00045 2.06107 R15 2.05759 -0.00011 0.00055 -0.00021 0.00034 2.05794 R16 2.06197 -0.00021 0.00060 -0.00056 0.00004 2.06200 R17 2.05856 -0.00013 0.00057 -0.00027 0.00030 2.05885 R18 2.05802 -0.00009 0.00043 -0.00026 0.00017 2.05819 R19 2.05963 -0.00017 0.00061 -0.00040 0.00021 2.05984 R20 2.44357 0.00133 0.00066 0.00200 0.00266 2.44623 R21 1.82042 -0.00003 0.00101 0.00019 0.00120 1.82162 A1 1.89665 0.00006 0.00027 0.00051 0.00078 1.89743 A2 1.89478 0.00005 -0.00003 0.00003 0.00000 1.89478 A3 1.92553 -0.00008 -0.00014 -0.00083 -0.00097 1.92456 A4 1.89075 0.00006 -0.00034 0.00057 0.00023 1.89098 A5 1.94599 -0.00003 -0.00010 0.00001 -0.00009 1.94590 A6 1.90912 -0.00006 0.00033 -0.00025 0.00008 1.90919 A7 1.99692 0.00026 -0.00083 0.00320 0.00237 1.99928 A8 1.94800 -0.00010 0.00008 -0.00075 -0.00067 1.94733 A9 1.88891 -0.00024 0.00029 -0.00326 -0.00298 1.88593 A10 1.91882 0.00002 0.00063 0.00093 0.00156 1.92037 A11 1.92830 -0.00007 -0.00073 0.00049 -0.00024 1.92806 A12 1.76922 0.00011 0.00073 -0.00122 -0.00049 1.76873 A13 1.84363 0.00008 0.00188 0.00101 0.00289 1.84652 A14 1.89260 0.00000 -0.00043 -0.00114 -0.00157 1.89104 A15 2.08602 -0.00007 -0.00300 0.00161 -0.00139 2.08463 A16 1.85942 0.00000 0.00018 -0.00048 -0.00030 1.85911 A17 1.86647 0.00002 -0.00014 -0.00122 -0.00135 1.86512 A18 1.90286 -0.00002 0.00180 0.00004 0.00183 1.90469 A19 1.89338 0.00003 -0.00106 -0.00044 -0.00150 1.89188 A20 1.92630 0.00010 -0.00029 0.00022 -0.00007 1.92623 A21 1.97849 -0.00019 0.00072 0.00124 0.00195 1.98045 A22 1.88384 -0.00005 -0.00007 -0.00104 -0.00111 1.88273 A23 1.91510 -0.00002 0.00017 -0.00139 -0.00122 1.91388 A24 1.86461 0.00013 0.00052 0.00131 0.00182 1.86643 A25 1.93891 0.00005 -0.00025 0.00045 0.00019 1.93911 A26 1.91485 -0.00003 -0.00042 -0.00030 -0.00072 1.91413 A27 1.92557 -0.00010 0.00073 -0.00058 0.00015 1.92572 A28 1.89580 0.00000 -0.00017 -0.00014 -0.00030 1.89549 A29 1.89971 0.00004 0.00026 0.00049 0.00074 1.90045 A30 1.88800 0.00005 -0.00016 0.00008 -0.00007 1.88793 A31 1.93160 0.00002 -0.00002 0.00032 0.00030 1.93190 A32 1.91096 -0.00001 -0.00064 -0.00038 -0.00102 1.90994 A33 1.93484 -0.00008 0.00032 -0.00048 -0.00015 1.93468 A34 1.89407 0.00000 0.00025 0.00012 0.00036 1.89443 A35 1.89771 0.00003 -0.00009 0.00021 0.00012 1.89783 A36 1.89379 0.00004 0.00019 0.00022 0.00041 1.89420 A37 2.00877 -0.00082 -0.00126 -0.00178 -0.00304 2.00573 A38 1.89961 -0.00026 0.00031 -0.00108 -0.00077 1.89884 D1 -3.06802 -0.00008 -0.00474 -0.00472 -0.00946 -3.07748 D2 -0.87519 0.00007 -0.00449 -0.00149 -0.00597 -0.88116 D3 1.05712 0.00001 -0.00342 -0.00510 -0.00852 1.04860 D4 1.10595 -0.00008 -0.00492 -0.00480 -0.00973 1.09622 D5 -2.98441 0.00007 -0.00467 -0.00157 -0.00624 -2.99064 D6 -1.05210 0.00001 -0.00361 -0.00518 -0.00879 -1.06089 D7 -0.98490 -0.00011 -0.00466 -0.00535 -0.01001 -0.99491 D8 1.20793 0.00004 -0.00440 -0.00211 -0.00652 1.20141 D9 3.14024 -0.00002 -0.00334 -0.00573 -0.00907 3.13117 D10 1.52287 0.00003 0.01891 0.01313 0.03204 1.55490 D11 -2.77271 0.00007 0.01983 0.01256 0.03239 -2.74033 D12 -0.57866 -0.00002 0.01951 0.01285 0.03236 -0.54629 D13 -0.68516 -0.00005 0.01892 0.01085 0.02977 -0.65539 D14 1.30244 -0.00001 0.01985 0.01028 0.03012 1.33257 D15 -2.78669 -0.00010 0.01952 0.01058 0.03010 -2.75658 D16 -2.62355 -0.00015 0.01810 0.01155 0.02965 -2.59390 D17 -0.63594 -0.00011 0.01903 0.01097 0.03000 -0.60594 D18 1.55811 -0.00020 0.01870 0.01127 0.02998 1.58809 D19 1.04627 -0.00018 0.00229 -0.00230 -0.00001 1.04626 D20 -1.04088 -0.00018 0.00240 -0.00240 0.00000 -1.04088 D21 -3.12970 -0.00017 0.00237 -0.00213 0.00024 -3.12946 D22 -3.00160 0.00010 0.00175 0.00209 0.00383 -2.99777 D23 1.19443 0.00009 0.00186 0.00198 0.00384 1.19828 D24 -0.89439 0.00010 0.00183 0.00225 0.00408 -0.89031 D25 -0.96108 0.00008 0.00154 0.00241 0.00395 -0.95713 D26 -3.04823 0.00007 0.00165 0.00230 0.00396 -3.04427 D27 1.14614 0.00008 0.00162 0.00257 0.00420 1.15033 D28 1.00955 0.00014 0.00779 0.01577 0.02356 1.03310 D29 -1.18928 0.00003 0.00914 0.01368 0.02281 -1.16647 D30 3.06031 -0.00002 0.00834 0.01304 0.02139 3.08170 D31 0.87356 0.00001 0.00391 0.01337 0.01728 0.89084 D32 2.93417 0.00003 0.00302 0.01197 0.01500 2.94917 D33 -1.25825 0.00014 0.00397 0.01464 0.01861 -1.23963 D34 -1.21644 -0.00007 0.00354 0.01194 0.01548 -1.20096 D35 0.84417 -0.00005 0.00266 0.01054 0.01320 0.85737 D36 2.93494 0.00006 0.00360 0.01321 0.01681 2.95175 D37 3.06275 -0.00006 0.00252 0.01312 0.01563 3.07838 D38 -1.15982 -0.00005 0.00163 0.01172 0.01335 -1.14647 D39 0.93095 0.00007 0.00258 0.01439 0.01697 0.94791 D40 -1.08759 -0.00006 0.00001 -0.00311 -0.00310 -1.09069 D41 3.09920 -0.00007 0.00065 -0.00303 -0.00238 3.09681 D42 1.02081 -0.00005 0.00065 -0.00259 -0.00194 1.01888 D43 0.97887 0.00000 -0.00148 -0.00414 -0.00561 0.97326 D44 -1.11753 0.00000 -0.00083 -0.00406 -0.00489 -1.12242 D45 3.08727 0.00002 -0.00083 -0.00361 -0.00445 3.08282 D46 3.03738 0.00002 -0.00104 -0.00561 -0.00665 3.03073 D47 0.94098 0.00001 -0.00040 -0.00553 -0.00593 0.93505 D48 -1.13740 0.00003 -0.00039 -0.00509 -0.00548 -1.14289 D49 0.77118 -0.00030 -0.03279 -0.03563 -0.06843 0.70276 D50 -1.34848 -0.00019 -0.03205 -0.03490 -0.06695 -1.41543 D51 2.89680 -0.00019 -0.03235 -0.03367 -0.06602 2.83079 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.115177 0.001800 NO RMS Displacement 0.023758 0.001200 NO Predicted change in Energy=-2.490378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.252090 -0.028488 1.753182 2 6 0 -1.206328 -0.199983 1.499551 3 1 0 -0.618131 0.644307 1.853777 4 1 0 -0.866178 -1.096458 2.017634 5 6 0 -1.053553 -0.394907 0.001795 6 6 0 0.376406 -0.733500 -0.456544 7 1 0 0.451348 -1.822723 -0.416998 8 1 0 0.476119 -0.453002 -1.508628 9 6 0 1.568835 -0.177623 0.326058 10 1 0 1.423823 -0.409857 1.390383 11 6 0 2.855466 -0.846097 -0.125760 12 1 0 2.832823 -1.917806 0.075451 13 1 0 3.700800 -0.410726 0.405098 14 1 0 3.008414 -0.690581 -1.194900 15 6 0 -2.030219 -1.432407 -0.529568 16 1 0 -3.058273 -1.127776 -0.336405 17 1 0 -1.852236 -2.385335 -0.033088 18 1 0 -1.902143 -1.571837 -1.603018 19 8 0 -1.537419 0.833971 -0.673480 20 8 0 -0.914087 1.919330 -0.343095 21 8 0 1.748527 1.210244 0.164028 22 1 0 0.884660 1.637944 0.169079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089659 0.000000 3 H 1.769913 1.088245 0.000000 4 H 1.769533 1.089853 1.765967 0.000000 5 C 2.153627 1.518093 2.167809 2.142637 0.000000 6 C 3.505555 2.572157 2.867933 2.792366 1.539319 7 H 3.903529 3.009043 3.519439 2.861953 2.116312 8 H 4.273493 3.455979 3.702330 3.827574 2.150500 9 C 4.081469 3.013157 2.791472 3.104026 2.651279 10 H 3.713408 2.640768 2.344264 2.471633 2.840034 11 C 5.503274 4.422360 4.266820 4.302029 3.937039 12 H 5.678084 4.614511 4.651446 4.257851 4.174754 13 H 6.115580 5.032111 4.675995 4.891603 4.771454 14 H 6.066502 5.026410 4.922214 5.049512 4.244888 15 C 2.689082 2.512964 3.462234 2.820654 1.520733 16 H 2.494942 2.767893 3.727126 3.216793 2.161106 17 H 2.984187 2.746259 3.776507 2.615143 2.144975 18 H 3.710589 3.462958 4.302257 3.795831 2.163492 19 O 2.672691 2.429145 2.695940 3.379233 1.483328 20 O 3.158895 2.823514 2.557248 3.830184 2.343947 21 O 4.479374 3.536032 2.962534 3.948849 3.233339 22 H 3.889161 3.085508 2.466557 3.736248 2.813741 6 7 8 9 10 6 C 0.000000 7 H 1.092515 0.000000 8 H 1.093391 1.751687 0.000000 9 C 1.530801 2.123032 2.153123 0.000000 10 H 2.147782 2.491691 3.050290 1.098976 0.000000 11 C 2.503564 2.611207 2.779953 1.518689 2.130398 12 H 2.778414 2.433715 3.195154 2.165342 2.447088 13 H 3.449377 3.637103 3.750027 2.146126 2.481010 14 H 2.733949 2.902664 2.562691 2.156114 3.045230 15 C 2.507119 2.514596 2.863481 3.906376 4.081939 16 H 3.459322 3.578672 3.784357 4.769882 4.856582 17 H 2.806193 2.402170 3.366358 4.087384 4.081831 18 H 2.684958 2.647359 2.629987 4.208665 4.623062 19 O 2.483294 3.328513 2.531424 3.416316 3.817799 20 O 2.952245 3.984073 2.986487 3.318114 3.727718 21 O 2.458854 3.349500 2.680147 1.408799 2.057694 22 H 2.504690 3.536590 2.711765 1.946541 2.444539 11 12 13 14 15 11 C 0.000000 12 H 1.090669 0.000000 13 H 1.089012 1.770124 0.000000 14 H 1.091164 1.775023 1.765704 0.000000 15 C 4.937280 4.924514 5.895932 5.136224 0.000000 16 H 5.924190 5.958086 6.837328 6.142706 1.089499 17 H 4.953817 4.709580 5.909932 5.277112 1.089148 18 H 5.034266 5.035560 6.064131 5.005671 1.090019 19 O 4.734983 5.218447 5.491041 4.822938 2.323796 20 O 4.680208 5.379417 5.223613 4.787820 3.537607 21 O 2.353259 3.311833 2.548927 2.654644 4.663003 22 H 3.184567 4.055547 3.490472 3.434064 4.290884 16 17 18 19 20 16 H 0.000000 17 H 1.768610 0.000000 18 H 1.771479 1.768885 0.000000 19 O 2.505008 3.297445 2.604798 0.000000 20 O 3.725914 4.416601 3.840821 1.294489 0.000000 21 O 5.368621 5.092400 4.918314 3.411809 2.801694 22 H 4.842669 4.870139 4.605356 2.687517 1.891294 21 22 21 O 0.000000 22 H 0.963960 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.192714 -0.028531 1.820601 2 6 0 -1.153110 -0.190016 1.536870 3 1 0 -0.564942 0.665040 1.864307 4 1 0 -0.786219 -1.076772 2.053431 5 6 0 -1.043609 -0.398910 0.037210 6 6 0 0.375828 -0.724982 -0.461167 7 1 0 0.465478 -1.812738 -0.412817 8 1 0 0.439958 -0.454444 -1.518617 9 6 0 1.584534 -0.146447 0.278888 10 1 0 1.474902 -0.369148 1.349464 11 6 0 2.865021 -0.804025 -0.205222 12 1 0 2.861844 -1.873741 0.007515 13 1 0 3.720651 -0.352851 0.295064 14 1 0 2.983391 -0.657988 -1.280071 15 6 0 -2.023028 -1.453733 -0.453418 16 1 0 -3.048430 -1.159555 -0.232024 17 1 0 -1.818171 -2.399128 0.047086 18 1 0 -1.925980 -1.602951 -1.528805 19 8 0 -1.563058 0.816800 -0.635458 20 8 0 -0.943498 1.913067 -0.335384 21 8 0 1.741936 1.241702 0.097282 22 1 0 0.873373 1.658933 0.124384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2992697 1.1760242 0.9638294 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 512.2044801421 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 = 512.1891962842 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002294 -0.000904 -0.000593 Ang= 0.29 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) = -462.050992664 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0059 = 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 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 0.000239513 -0.000038812 -0.000083138 2 6 -0.000095944 0.000163861 -0.000059018 3 1 -0.000061033 -0.000208150 -0.000060060 4 1 -0.000090360 0.000136066 -0.000077213 5 6 0.000678592 -0.001109616 0.000408157 6 6 -0.000279075 0.000423578 0.000109452 7 1 0.000003453 0.000141068 0.000024561 8 1 0.000020987 -0.000086268 0.000264343 9 6 -0.000033785 -0.001066248 -0.000121748 10 1 0.000007071 0.000181959 -0.000275340 11 6 0.000061665 -0.000174575 -0.000008416 12 1 0.000047506 0.000194011 -0.000048321 13 1 -0.000171289 -0.000078474 -0.000093129 14 1 -0.000081697 -0.000026767 0.000221168 15 6 -0.000144619 -0.000086719 -0.000103133 16 1 0.000224934 -0.000087578 -0.000013597 17 1 -0.000077334 0.000090101 -0.000114502 18 1 -0.000000040 0.000033597 0.000227503 19 8 -0.000275504 0.000658759 -0.000164808 20 8 0.000194311 0.000061686 -0.000006874 21 8 -0.000611499 0.000907031 0.000228067 22 1 0.000444145 -0.000028510 -0.000253958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109616 RMS 0.000304533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847185 RMS 0.000175990 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -2.62D-05 DEPred=-2.49D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 6.1056D-01 4.9157D-01 Trust test= 1.05D+00 RLast= 1.64D-01 DXMaxT set to 4.92D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00331 0.00360 0.00404 0.00446 Eigenvalues --- 0.00862 0.01782 0.03233 0.04373 0.04497 Eigenvalues --- 0.04731 0.05047 0.05561 0.05563 0.05579 Eigenvalues --- 0.05725 0.05749 0.05787 0.06840 0.07667 Eigenvalues --- 0.08610 0.09421 0.13075 0.15985 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16024 Eigenvalues --- 0.16056 0.16121 0.16568 0.16999 0.17515 Eigenvalues --- 0.19731 0.21147 0.24452 0.28130 0.28629 Eigenvalues --- 0.29569 0.29913 0.31720 0.32184 0.33553 Eigenvalues --- 0.33818 0.33979 0.34080 0.34118 0.34190 Eigenvalues --- 0.34227 0.34242 0.34259 0.34282 0.34592 Eigenvalues --- 0.38957 0.45811 0.51170 0.55519 0.58884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.82474564D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10206 0.07523 -0.48852 0.23166 0.07957 Iteration 1 RMS(Cart)= 0.00519223 RMS(Int)= 0.00003971 Iteration 2 RMS(Cart)= 0.00004985 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 -0.00025 -0.00011 -0.00040 -0.00051 2.05865 R2 2.05649 -0.00022 -0.00018 -0.00010 -0.00028 2.05621 R3 2.05952 -0.00018 -0.00013 -0.00019 -0.00033 2.05920 R4 2.86878 -0.00027 -0.00034 -0.00037 -0.00071 2.86807 R5 2.90889 -0.00065 0.00010 -0.00156 -0.00145 2.90744 R6 2.87377 0.00004 -0.00066 0.00093 0.00027 2.87404 R7 2.80308 0.00070 0.00017 0.00158 0.00176 2.80484 R8 2.06455 -0.00014 -0.00013 -0.00020 -0.00034 2.06421 R9 2.06621 -0.00027 -0.00018 -0.00035 -0.00053 2.06568 R10 2.89280 -0.00047 -0.00044 -0.00042 -0.00086 2.89194 R11 2.07676 -0.00031 -0.00022 -0.00034 -0.00056 2.07620 R12 2.86991 -0.00011 -0.00036 0.00035 -0.00002 2.86989 R13 2.66225 0.00085 0.00013 0.00116 0.00129 2.66354 R14 2.06107 -0.00020 -0.00006 -0.00027 -0.00033 2.06073 R15 2.05794 -0.00021 -0.00011 -0.00027 -0.00038 2.05756 R16 2.06200 -0.00023 -0.00020 -0.00024 -0.00044 2.06156 R17 2.05885 -0.00024 -0.00011 -0.00036 -0.00047 2.05838 R18 2.05819 -0.00014 -0.00010 -0.00015 -0.00025 2.05794 R19 2.05984 -0.00023 -0.00013 -0.00031 -0.00044 2.05939 R20 2.44623 0.00014 0.00050 0.00013 0.00063 2.44686 R21 1.82162 -0.00041 0.00004 -0.00045 -0.00042 1.82120 A1 1.89743 0.00003 0.00017 0.00035 0.00053 1.89796 A2 1.89478 0.00000 0.00001 -0.00008 -0.00007 1.89471 A3 1.92456 -0.00004 -0.00018 -0.00020 -0.00039 1.92418 A4 1.89098 -0.00001 0.00012 -0.00019 -0.00006 1.89092 A5 1.94590 0.00001 -0.00006 -0.00002 -0.00007 1.94582 A6 1.90919 0.00001 -0.00006 0.00012 0.00007 1.90926 A7 1.99928 0.00005 0.00071 -0.00058 0.00013 1.99941 A8 1.94733 -0.00003 -0.00051 0.00121 0.00070 1.94803 A9 1.88593 -0.00006 0.00020 -0.00221 -0.00201 1.88392 A10 1.92037 0.00005 -0.00014 0.00086 0.00072 1.92109 A11 1.92806 -0.00013 0.00017 -0.00019 -0.00002 1.92804 A12 1.76873 0.00012 -0.00059 0.00103 0.00044 1.76917 A13 1.84652 0.00001 0.00010 -0.00070 -0.00060 1.84592 A14 1.89104 0.00016 0.00011 0.00038 0.00049 1.89152 A15 2.08463 -0.00020 -0.00007 0.00048 0.00041 2.08504 A16 1.85911 -0.00003 0.00000 -0.00016 -0.00016 1.85896 A17 1.86512 0.00013 -0.00038 -0.00048 -0.00086 1.86427 A18 1.90469 -0.00005 0.00023 0.00035 0.00058 1.90528 A19 1.89188 0.00000 -0.00029 -0.00008 -0.00037 1.89151 A20 1.92623 0.00003 -0.00022 0.00020 -0.00003 1.92621 A21 1.98045 -0.00014 0.00039 0.00033 0.00072 1.98117 A22 1.88273 0.00000 -0.00026 0.00043 0.00017 1.88290 A23 1.91388 -0.00003 0.00017 -0.00175 -0.00157 1.91231 A24 1.86643 0.00014 0.00018 0.00087 0.00106 1.86749 A25 1.93911 0.00008 0.00009 0.00034 0.00044 1.93955 A26 1.91413 -0.00002 -0.00022 -0.00003 -0.00025 1.91389 A27 1.92572 -0.00008 -0.00018 -0.00006 -0.00024 1.92548 A28 1.89549 -0.00002 0.00005 -0.00018 -0.00013 1.89536 A29 1.90045 0.00000 0.00015 -0.00002 0.00013 1.90058 A30 1.88793 0.00004 0.00011 -0.00007 0.00004 1.88797 A31 1.93190 0.00000 -0.00003 0.00004 0.00001 1.93191 A32 1.90994 0.00012 -0.00023 0.00073 0.00050 1.91044 A33 1.93468 -0.00005 -0.00019 0.00005 -0.00014 1.93454 A34 1.89443 -0.00005 0.00017 -0.00041 -0.00025 1.89419 A35 1.89783 0.00002 0.00016 -0.00010 0.00006 1.89790 A36 1.89420 -0.00004 0.00014 -0.00034 -0.00020 1.89400 A37 2.00573 -0.00019 -0.00012 -0.00038 -0.00050 2.00524 A38 1.89884 0.00037 0.00012 0.00068 0.00080 1.89964 D1 -3.07748 -0.00010 -0.00148 -0.00497 -0.00645 -3.08393 D2 -0.88116 -0.00001 -0.00152 -0.00324 -0.00476 -0.88592 D3 1.04860 0.00008 -0.00236 -0.00262 -0.00499 1.04361 D4 1.09622 -0.00012 -0.00154 -0.00527 -0.00681 1.08941 D5 -2.99064 -0.00004 -0.00158 -0.00354 -0.00512 -2.99576 D6 -1.06089 0.00006 -0.00242 -0.00293 -0.00534 -1.06623 D7 -0.99491 -0.00012 -0.00162 -0.00511 -0.00673 -1.00163 D8 1.20141 -0.00003 -0.00166 -0.00338 -0.00504 1.19638 D9 3.13117 0.00007 -0.00250 -0.00276 -0.00526 3.12591 D10 1.55490 -0.00002 -0.00297 0.00813 0.00517 1.56007 D11 -2.74033 0.00003 -0.00287 0.00778 0.00492 -2.73541 D12 -0.54629 -0.00005 -0.00250 0.00902 0.00652 -0.53977 D13 -0.65539 -0.00006 -0.00272 0.00623 0.00351 -0.65188 D14 1.33257 -0.00001 -0.00262 0.00588 0.00326 1.33582 D15 -2.75658 -0.00010 -0.00226 0.00712 0.00486 -2.75172 D16 -2.59390 -0.00016 -0.00204 0.00464 0.00260 -2.59130 D17 -0.60594 -0.00012 -0.00194 0.00429 0.00235 -0.60359 D18 1.58809 -0.00020 -0.00157 0.00553 0.00396 1.59205 D19 1.04626 -0.00004 -0.00032 -0.00182 -0.00214 1.04412 D20 -1.04088 -0.00005 -0.00036 -0.00180 -0.00216 -1.04304 D21 -3.12946 -0.00004 -0.00026 -0.00188 -0.00214 -3.13160 D22 -2.99777 0.00005 0.00012 -0.00097 -0.00085 -2.99862 D23 1.19828 0.00004 0.00008 -0.00095 -0.00087 1.19741 D24 -0.89031 0.00004 0.00018 -0.00103 -0.00085 -0.89115 D25 -0.95713 -0.00002 -0.00003 -0.00031 -0.00034 -0.95748 D26 -3.04427 -0.00003 -0.00007 -0.00029 -0.00036 -3.04463 D27 1.15033 -0.00002 0.00003 -0.00037 -0.00035 1.14999 D28 1.03310 0.00007 0.00749 0.00842 0.01591 1.04901 D29 -1.16647 0.00014 0.00633 0.01083 0.01716 -1.14931 D30 3.08170 0.00007 0.00672 0.00939 0.01611 3.09781 D31 0.89084 -0.00010 -0.00548 -0.00186 -0.00735 0.88349 D32 2.94917 -0.00008 -0.00610 -0.00128 -0.00738 2.94179 D33 -1.23963 0.00003 -0.00576 0.00021 -0.00555 -1.24518 D34 -1.20096 -0.00008 -0.00525 -0.00086 -0.00612 -1.20708 D35 0.85737 -0.00006 -0.00587 -0.00028 -0.00615 0.85122 D36 2.95175 0.00005 -0.00553 0.00121 -0.00432 2.94743 D37 3.07838 -0.00009 -0.00518 -0.00060 -0.00578 3.07261 D38 -1.14647 -0.00007 -0.00580 -0.00001 -0.00581 -1.15228 D39 0.94791 0.00004 -0.00545 0.00147 -0.00398 0.94393 D40 -1.09069 -0.00003 0.00002 -0.00204 -0.00202 -1.09271 D41 3.09681 -0.00004 0.00004 -0.00201 -0.00197 3.09485 D42 1.01888 -0.00003 0.00016 -0.00188 -0.00172 1.01716 D43 0.97326 0.00000 -0.00061 -0.00177 -0.00238 0.97088 D44 -1.12242 -0.00002 -0.00059 -0.00174 -0.00233 -1.12475 D45 3.08282 -0.00001 -0.00047 -0.00161 -0.00208 3.08074 D46 3.03073 0.00003 -0.00044 -0.00314 -0.00358 3.02715 D47 0.93505 0.00002 -0.00042 -0.00311 -0.00353 0.93152 D48 -1.14289 0.00003 -0.00031 -0.00297 -0.00328 -1.14617 D49 0.70276 -0.00019 -0.00869 -0.01109 -0.01978 0.68297 D50 -1.41543 -0.00007 -0.00872 -0.00994 -0.01866 -1.43409 D51 2.83079 -0.00013 -0.00860 -0.01002 -0.01862 2.81217 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.025726 0.001800 NO RMS Displacement 0.005194 0.001200 NO Predicted change in Energy=-8.281683D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.249691 -0.027449 1.754833 2 6 0 -1.204814 -0.201588 1.500514 3 1 0 -0.613659 0.640352 1.854958 4 1 0 -0.867060 -1.099475 2.017357 5 6 0 -1.054040 -0.395407 0.002791 6 6 0 0.375513 -0.728647 -0.458153 7 1 0 0.451991 -1.817770 -0.424098 8 1 0 0.474265 -0.442992 -1.508647 9 6 0 1.567484 -0.176401 0.326827 10 1 0 1.419616 -0.409158 1.390338 11 6 0 2.853284 -0.847741 -0.123070 12 1 0 2.828881 -1.919071 0.078991 13 1 0 3.698594 -0.413363 0.408231 14 1 0 3.007450 -0.693243 -1.191944 15 6 0 -2.029312 -1.434398 -0.528627 16 1 0 -3.057468 -1.133098 -0.332223 17 1 0 -1.847911 -2.388120 -0.035213 18 1 0 -1.903471 -1.570812 -1.602492 19 8 0 -1.542457 0.834768 -0.668876 20 8 0 -0.908064 1.917819 -0.350894 21 8 0 1.750372 1.212167 0.168486 22 1 0 0.887057 1.640316 0.155466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089390 0.000000 3 H 1.769911 1.088099 0.000000 4 H 1.769132 1.089681 1.765668 0.000000 5 C 2.152818 1.517720 2.167315 2.142230 0.000000 6 C 3.504380 2.571303 2.864106 2.794575 1.538551 7 H 3.905391 3.010179 3.517395 2.866452 2.115060 8 H 4.271173 3.454365 3.697439 3.829208 2.149983 9 C 4.078262 3.010617 2.785616 3.104346 2.650538 10 H 3.707071 2.634930 2.334855 2.469529 2.836274 11 C 5.499068 4.418336 4.259895 4.299506 3.935432 12 H 5.672616 4.608814 4.642821 4.253114 4.171862 13 H 6.111004 5.028055 4.668925 4.889298 4.769930 14 H 6.063358 5.023367 4.916758 5.047421 4.244030 15 C 2.691145 2.513371 3.462678 2.818695 1.520876 16 H 2.496150 2.767483 3.728417 3.212405 2.161053 17 H 2.989726 2.748263 3.777270 2.614521 2.145362 18 H 3.711263 3.462881 4.301956 3.794683 2.163341 19 O 2.667951 2.427816 2.696331 3.378358 1.484257 20 O 3.165141 2.829781 2.566004 3.835930 2.344657 21 O 4.478131 3.536401 2.959696 3.951324 3.236739 22 H 3.895972 3.094784 2.477972 3.748335 2.816972 6 7 8 9 10 6 C 0.000000 7 H 1.092335 0.000000 8 H 1.093110 1.751216 0.000000 9 C 1.530348 2.121863 2.152943 0.000000 10 H 2.146892 2.492522 3.049418 1.098680 0.000000 11 C 2.503161 2.607255 2.782693 1.518679 2.130297 12 H 2.779325 2.431659 3.200566 2.165512 2.446528 13 H 3.448608 3.633946 3.751213 2.145788 2.481591 14 H 2.732544 2.895603 2.565142 2.155757 3.044684 15 C 2.507236 2.512919 2.865523 3.905291 4.077824 16 H 3.459017 3.576804 3.785943 4.768627 4.851349 17 H 2.806481 2.401266 3.368535 4.085057 4.077403 18 H 2.685613 2.645336 2.633327 4.208822 4.620539 19 O 2.483401 3.327717 2.530821 3.418424 3.815965 20 O 2.943273 3.976145 2.970631 3.312612 3.723547 21 O 2.459609 3.349249 2.679698 1.409483 2.056944 22 H 2.500038 3.533204 2.698118 1.947513 2.451300 11 12 13 14 15 11 C 0.000000 12 H 1.090492 0.000000 13 H 1.088814 1.769734 0.000000 14 H 1.090930 1.774772 1.765382 0.000000 15 C 4.934408 4.919974 5.893142 5.134030 0.000000 16 H 5.921331 5.952811 6.834521 6.141321 1.089249 17 H 4.947900 4.701641 5.904238 5.271163 1.089013 18 H 5.033710 5.034265 6.063483 5.005579 1.089785 19 O 4.738278 5.220300 5.494234 4.828050 2.325040 20 O 4.674180 5.373200 5.218426 4.780821 3.539229 21 O 2.354706 3.312981 2.548606 2.657367 4.666507 22 H 3.183404 4.055338 3.490878 3.428859 4.292674 16 17 18 19 20 16 H 0.000000 17 H 1.768142 0.000000 18 H 1.771127 1.768458 0.000000 19 O 2.506211 3.298763 2.605530 0.000000 20 O 3.732075 4.418605 3.837692 1.294823 0.000000 21 O 5.372738 5.094232 4.922592 3.418528 2.799104 22 H 4.846539 4.872853 4.603129 2.689049 1.885700 21 22 21 O 0.000000 22 H 0.963740 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.189060 -0.029471 1.823297 2 6 0 -1.150761 -0.194247 1.537720 3 1 0 -0.558222 0.656850 1.867100 4 1 0 -0.787077 -1.084289 2.050521 5 6 0 -1.044672 -0.398264 0.037522 6 6 0 0.373409 -0.719580 -0.465410 7 1 0 0.463014 -1.807503 -0.425521 8 1 0 0.436137 -0.441192 -1.520614 9 6 0 1.583094 -0.148211 0.277668 10 1 0 1.471095 -0.374136 1.347019 11 6 0 2.861604 -0.809071 -0.207163 12 1 0 2.855430 -1.878970 0.003669 13 1 0 3.718209 -0.361336 0.294112 14 1 0 2.980599 -0.661371 -1.281478 15 6 0 -2.024450 -1.451970 -0.455225 16 1 0 -3.049260 -1.160322 -0.229018 17 1 0 -1.817145 -2.399728 0.039476 18 1 0 -1.930687 -1.595504 -1.531439 19 8 0 -1.567462 0.821173 -0.627822 20 8 0 -0.935528 1.913540 -0.338065 21 8 0 1.745505 1.240967 0.103170 22 1 0 0.877498 1.659587 0.113940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2983686 1.1764697 0.9640504 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 512.2241950861 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 = 512.2089132580 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001149 -0.000267 0.000696 Ang= -0.16 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) = -462.051004620 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0059 = 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 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 0.000079371 -0.000018949 -0.000009349 2 6 -0.000126673 0.000093753 -0.000027371 3 1 -0.000051121 -0.000073301 -0.000048574 4 1 -0.000037614 0.000040330 0.000007024 5 6 0.000459725 -0.000647873 0.000188633 6 6 -0.000198241 0.000208379 0.000104278 7 1 0.000033846 0.000027473 -0.000023272 8 1 0.000058004 -0.000056408 0.000082950 9 6 0.000008247 -0.000536254 -0.000001529 10 1 0.000062480 0.000067202 -0.000150503 11 6 0.000013401 0.000024096 0.000010787 12 1 -0.000002354 0.000080874 -0.000017528 13 1 -0.000058665 -0.000026473 -0.000041557 14 1 -0.000023724 -0.000019175 0.000062716 15 6 -0.000052067 0.000114707 -0.000020609 16 1 0.000063315 -0.000032319 -0.000001317 17 1 -0.000019435 0.000052192 -0.000027713 18 1 0.000022724 0.000025879 0.000077497 19 8 -0.000052083 0.000658966 -0.000020121 20 8 -0.000151235 -0.000253933 -0.000139948 21 8 -0.000187176 0.000403168 0.000029646 22 1 0.000159276 -0.000132333 -0.000034138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658966 RMS 0.000173130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474975 RMS 0.000081935 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 DE= -1.20D-05 DEPred=-8.28D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 8.2671D-01 1.5785D-01 Trust test= 1.44D+00 RLast= 5.26D-02 DXMaxT set to 4.92D-01 ITU= 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00342 0.00362 0.00402 0.00453 Eigenvalues --- 0.00782 0.01847 0.03264 0.04421 0.04588 Eigenvalues --- 0.04738 0.05128 0.05561 0.05572 0.05591 Eigenvalues --- 0.05723 0.05753 0.05786 0.06872 0.07605 Eigenvalues --- 0.08648 0.09450 0.13016 0.15929 0.15987 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16039 Eigenvalues --- 0.16083 0.16129 0.16564 0.17212 0.18007 Eigenvalues --- 0.19838 0.21157 0.24118 0.28173 0.28547 Eigenvalues --- 0.28963 0.29587 0.30761 0.31841 0.33590 Eigenvalues --- 0.33818 0.33978 0.34087 0.34119 0.34184 Eigenvalues --- 0.34224 0.34244 0.34258 0.34278 0.34611 Eigenvalues --- 0.36367 0.42684 0.52715 0.54996 0.64098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.55993969D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33589 -0.05373 -0.36282 0.11280 -0.03214 Iteration 1 RMS(Cart)= 0.00853455 RMS(Int)= 0.00006437 Iteration 2 RMS(Cart)= 0.00007767 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05865 -0.00008 -0.00012 -0.00015 -0.00028 2.05837 R2 2.05621 -0.00010 0.00003 -0.00018 -0.00015 2.05606 R3 2.05920 -0.00004 -0.00012 0.00000 -0.00012 2.05908 R4 2.86807 -0.00006 -0.00028 0.00017 -0.00011 2.86796 R5 2.90744 -0.00014 0.00018 -0.00061 -0.00043 2.90701 R6 2.87404 -0.00013 0.00003 -0.00042 -0.00040 2.87364 R7 2.80484 0.00047 0.00011 0.00158 0.00169 2.80653 R8 2.06421 -0.00003 -0.00020 0.00003 -0.00017 2.06404 R9 2.06568 -0.00009 -0.00018 -0.00007 -0.00025 2.06543 R10 2.89194 -0.00014 -0.00028 -0.00051 -0.00079 2.89115 R11 2.07620 -0.00017 -0.00016 -0.00022 -0.00038 2.07583 R12 2.86989 -0.00009 0.00013 -0.00028 -0.00015 2.86974 R13 2.66354 0.00026 0.00029 0.00041 0.00069 2.66423 R14 2.06073 -0.00008 -0.00002 -0.00018 -0.00021 2.06052 R15 2.05756 -0.00008 -0.00005 -0.00017 -0.00022 2.05734 R16 2.06156 -0.00007 -0.00016 -0.00005 -0.00021 2.06135 R17 2.05838 -0.00007 -0.00010 -0.00013 -0.00023 2.05815 R18 2.05794 -0.00006 -0.00006 -0.00012 -0.00018 2.05776 R19 2.05939 -0.00008 -0.00012 -0.00011 -0.00023 2.05917 R20 2.44686 -0.00032 0.00082 -0.00100 -0.00018 2.44668 R21 1.82120 -0.00020 0.00011 -0.00036 -0.00025 1.82096 A1 1.89796 0.00001 0.00035 0.00001 0.00036 1.89832 A2 1.89471 -0.00003 -0.00003 -0.00024 -0.00027 1.89444 A3 1.92418 0.00001 -0.00037 0.00014 -0.00023 1.92395 A4 1.89092 0.00000 0.00005 -0.00017 -0.00012 1.89079 A5 1.94582 -0.00003 -0.00002 -0.00032 -0.00034 1.94548 A6 1.90926 0.00005 0.00003 0.00057 0.00060 1.90986 A7 1.99941 0.00010 0.00070 0.00060 0.00130 2.00072 A8 1.94803 -0.00003 0.00011 0.00005 0.00016 1.94819 A9 1.88392 -0.00005 -0.00164 -0.00025 -0.00189 1.88203 A10 1.92109 -0.00001 0.00068 0.00002 0.00070 1.92180 A11 1.92804 -0.00001 -0.00006 0.00034 0.00028 1.92832 A12 1.76917 -0.00002 0.00007 -0.00095 -0.00088 1.76829 A13 1.84592 0.00001 0.00050 0.00041 0.00091 1.84683 A14 1.89152 -0.00001 -0.00029 0.00039 0.00010 1.89162 A15 2.08504 0.00013 0.00001 0.00029 0.00030 2.08533 A16 1.85896 0.00000 -0.00017 -0.00053 -0.00070 1.85826 A17 1.86427 -0.00004 -0.00059 -0.00037 -0.00096 1.86330 A18 1.90528 -0.00009 0.00051 -0.00030 0.00022 1.90549 A19 1.89151 0.00004 -0.00045 0.00023 -0.00021 1.89130 A20 1.92621 0.00004 0.00005 0.00006 0.00011 1.92632 A21 1.98117 -0.00010 0.00069 -0.00058 0.00011 1.98128 A22 1.88290 -0.00002 -0.00024 0.00043 0.00019 1.88309 A23 1.91231 -0.00001 -0.00093 -0.00014 -0.00107 1.91125 A24 1.86749 0.00005 0.00083 0.00004 0.00087 1.86836 A25 1.93955 0.00000 0.00022 -0.00016 0.00005 1.93960 A26 1.91389 0.00000 -0.00021 -0.00003 -0.00024 1.91365 A27 1.92548 -0.00001 -0.00007 0.00016 0.00009 1.92557 A28 1.89536 0.00000 -0.00014 0.00008 -0.00006 1.89530 A29 1.90058 0.00000 0.00021 -0.00010 0.00011 1.90070 A30 1.88797 0.00001 -0.00002 0.00005 0.00003 1.88801 A31 1.93191 0.00002 0.00011 0.00011 0.00022 1.93213 A32 1.91044 0.00002 -0.00003 0.00003 0.00000 1.91044 A33 1.93454 -0.00005 -0.00009 -0.00029 -0.00038 1.93416 A34 1.89419 -0.00001 -0.00003 -0.00004 -0.00008 1.89411 A35 1.89790 0.00002 0.00003 0.00018 0.00021 1.89810 A36 1.89400 0.00001 0.00001 0.00002 0.00003 1.89403 A37 2.00524 0.00010 -0.00092 0.00098 0.00006 2.00530 A38 1.89964 -0.00008 0.00007 -0.00019 -0.00013 1.89951 D1 -3.08393 -0.00001 -0.00432 -0.00156 -0.00588 -3.08981 D2 -0.88592 0.00003 -0.00272 -0.00099 -0.00371 -0.88963 D3 1.04361 -0.00003 -0.00347 -0.00222 -0.00569 1.03792 D4 1.08941 0.00000 -0.00450 -0.00145 -0.00595 1.08347 D5 -2.99576 0.00004 -0.00289 -0.00088 -0.00377 -2.99954 D6 -1.06623 -0.00002 -0.00365 -0.00211 -0.00576 -1.07199 D7 -1.00163 -0.00001 -0.00456 -0.00142 -0.00598 -1.00761 D8 1.19638 0.00003 -0.00296 -0.00085 -0.00380 1.19257 D9 3.12591 -0.00003 -0.00372 -0.00208 -0.00579 3.12012 D10 1.56007 0.00002 0.00996 0.00178 0.01174 1.57181 D11 -2.73541 0.00001 0.00988 0.00155 0.01143 -2.72398 D12 -0.53977 -0.00001 0.01034 0.00174 0.01208 -0.52769 D13 -0.65188 -0.00002 0.00868 0.00121 0.00989 -0.64199 D14 1.33582 -0.00002 0.00860 0.00098 0.00958 1.34540 D15 -2.75172 -0.00005 0.00906 0.00117 0.01023 -2.74150 D16 -2.59130 0.00001 0.00826 0.00215 0.01041 -2.58089 D17 -0.60359 0.00001 0.00817 0.00193 0.01010 -0.59349 D18 1.59205 -0.00002 0.00863 0.00211 0.01075 1.60279 D19 1.04412 -0.00006 -0.00084 -0.00035 -0.00119 1.04293 D20 -1.04304 -0.00007 -0.00085 -0.00039 -0.00124 -1.04428 D21 -3.13160 -0.00006 -0.00079 -0.00025 -0.00104 -3.13264 D22 -2.99862 0.00004 0.00072 0.00050 0.00122 -2.99739 D23 1.19741 0.00004 0.00071 0.00047 0.00118 1.19859 D24 -0.89115 0.00005 0.00077 0.00060 0.00138 -0.88978 D25 -0.95748 0.00002 0.00097 0.00041 0.00138 -0.95610 D26 -3.04463 0.00002 0.00095 0.00038 0.00133 -3.04330 D27 1.14999 0.00003 0.00102 0.00051 0.00153 1.15152 D28 1.04901 0.00009 0.01014 0.00474 0.01489 1.06390 D29 -1.14931 0.00000 0.01045 0.00393 0.01438 -1.13493 D30 3.09781 0.00002 0.00965 0.00426 0.01391 3.11172 D31 0.88349 0.00001 0.00326 0.00154 0.00480 0.88829 D32 2.94179 0.00003 0.00273 0.00223 0.00497 2.94676 D33 -1.24518 0.00006 0.00431 0.00193 0.00624 -1.23894 D34 -1.20708 -0.00005 0.00309 0.00110 0.00418 -1.20290 D35 0.85122 -0.00002 0.00256 0.00179 0.00435 0.85557 D36 2.94743 0.00001 0.00413 0.00149 0.00563 2.95306 D37 3.07261 0.00002 0.00334 0.00205 0.00539 3.07800 D38 -1.15228 0.00004 0.00281 0.00275 0.00556 -1.14672 D39 0.94393 0.00007 0.00439 0.00245 0.00684 0.95077 D40 -1.09271 -0.00004 -0.00158 -0.00077 -0.00235 -1.09506 D41 3.09485 -0.00004 -0.00142 -0.00075 -0.00216 3.09269 D42 1.01716 -0.00005 -0.00122 -0.00089 -0.00211 1.01504 D43 0.97088 0.00002 -0.00224 -0.00020 -0.00243 0.96845 D44 -1.12475 0.00001 -0.00207 -0.00017 -0.00224 -1.12699 D45 3.08074 0.00001 -0.00187 -0.00032 -0.00219 3.07855 D46 3.02715 0.00002 -0.00301 -0.00011 -0.00312 3.02403 D47 0.93152 0.00002 -0.00284 -0.00009 -0.00293 0.92859 D48 -1.14617 0.00001 -0.00265 -0.00024 -0.00289 -1.14905 D49 0.68297 -0.00004 -0.02287 -0.00545 -0.02832 0.65466 D50 -1.43409 -0.00002 -0.02209 -0.00525 -0.02734 -1.46143 D51 2.81217 -0.00001 -0.02178 -0.00571 -0.02749 2.78468 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.042023 0.001800 NO RMS Displacement 0.008528 0.001200 NO Predicted change in Energy=-3.841838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.249825 -0.017941 1.752379 2 6 0 -1.205358 -0.196147 1.499832 3 1 0 -0.611752 0.645083 1.851609 4 1 0 -0.871109 -1.093048 2.020515 5 6 0 -1.053907 -0.395446 0.002957 6 6 0 0.375738 -0.726711 -0.458361 7 1 0 0.452037 -1.815978 -0.432391 8 1 0 0.476208 -0.433937 -1.506590 9 6 0 1.567129 -0.182048 0.331967 10 1 0 1.419927 -0.427021 1.392616 11 6 0 2.853556 -0.846408 -0.126156 12 1 0 2.831742 -1.919536 0.065820 13 1 0 3.698511 -0.415303 0.408127 14 1 0 3.005944 -0.681414 -1.193602 15 6 0 -2.028199 -1.436753 -0.525118 16 1 0 -3.056552 -1.136132 -0.329372 17 1 0 -1.845698 -2.388820 -0.029125 18 1 0 -1.902169 -1.575916 -1.598485 19 8 0 -1.546194 0.832739 -0.671496 20 8 0 -0.903365 1.915284 -0.369530 21 8 0 1.747308 1.209089 0.190724 22 1 0 0.882588 1.633054 0.158235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089242 0.000000 3 H 1.769951 1.088018 0.000000 4 H 1.768788 1.089617 1.765473 0.000000 5 C 2.152488 1.517660 2.166961 2.142570 0.000000 6 C 3.504754 2.572135 2.862327 2.798867 1.538322 7 H 3.912316 3.017333 3.522092 2.879252 2.115492 8 H 4.269097 3.452938 3.691266 3.832775 2.149760 9 C 4.075983 3.008453 2.782262 3.102599 2.650211 10 H 3.709967 2.637597 2.342606 2.467123 2.837606 11 C 5.500885 4.420571 4.259631 4.306060 3.935518 12 H 5.681802 4.617860 4.650158 4.267907 4.174335 13 H 6.111269 5.028695 4.667594 4.892910 4.769700 14 H 6.061527 5.022463 4.911276 5.052874 4.242160 15 C 2.692422 2.513282 3.462541 2.817310 1.520666 16 H 2.496968 2.767034 3.729135 3.209359 2.160936 17 H 2.993016 2.748737 3.776817 2.613402 2.145110 18 H 3.711663 3.462495 4.301298 3.793864 2.162793 19 O 2.663441 2.426817 2.697120 3.378064 1.485150 20 O 3.170617 2.836169 2.575250 3.842320 2.345397 21 O 4.463344 3.522313 2.939696 3.937523 3.233667 22 H 3.883180 3.083079 2.465088 3.738339 2.808726 6 7 8 9 10 6 C 0.000000 7 H 1.092245 0.000000 8 H 1.092976 1.750579 0.000000 9 C 1.529931 2.120708 2.152638 0.000000 10 H 2.146220 2.489311 3.048943 1.098480 0.000000 11 C 2.502852 2.607900 2.779841 1.518599 2.130222 12 H 2.780207 2.433503 3.198127 2.165397 2.445652 13 H 3.447985 3.634276 3.748296 2.145460 2.482197 14 H 2.731413 2.896398 2.561010 2.155671 3.044453 15 C 2.507494 2.510772 2.870711 3.903237 4.072693 16 H 3.459028 3.575332 3.789369 4.767187 4.848396 17 H 2.807423 2.402156 3.375754 4.080149 4.066240 18 H 2.685124 2.638122 2.639931 4.207795 4.615514 19 O 2.484177 3.326530 2.528233 3.424838 3.826935 20 O 2.936688 3.970313 2.952112 3.315757 3.740219 21 O 2.459642 3.349184 2.682556 1.409850 2.056352 22 H 2.491100 3.525626 2.685002 1.947659 2.460963 11 12 13 14 15 11 C 0.000000 12 H 1.090382 0.000000 13 H 1.088696 1.769514 0.000000 14 H 1.090819 1.774665 1.765219 0.000000 15 C 4.933478 4.919483 5.891478 5.134199 0.000000 16 H 5.920694 5.953311 6.833329 6.140645 1.089128 17 H 4.946861 4.701882 5.901204 5.273488 1.088920 18 H 5.031585 5.029702 6.061446 5.005361 1.089664 19 O 4.740752 5.223503 5.498193 4.825683 2.324725 20 O 4.669114 5.370884 5.216670 4.764938 3.539154 21 O 2.355687 3.313592 2.548157 2.659797 4.665550 22 H 3.180145 4.053225 3.491079 3.419483 4.285249 16 17 18 19 20 16 H 0.000000 17 H 1.767920 0.000000 18 H 1.771062 1.768302 0.000000 19 O 2.504931 3.298603 2.605311 0.000000 20 O 3.734831 4.419183 3.833590 1.294726 0.000000 21 O 5.371000 5.089497 4.927089 3.425233 2.799762 22 H 4.839729 4.863550 4.597654 2.688483 1.883565 21 22 21 O 0.000000 22 H 0.963609 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.185337 -0.021686 1.825013 2 6 0 -1.147886 -0.189847 1.538893 3 1 0 -0.552641 0.660543 1.864935 4 1 0 -0.786108 -1.079165 2.054155 5 6 0 -1.044158 -0.398096 0.039171 6 6 0 0.373037 -0.716427 -0.467443 7 1 0 0.462748 -1.804547 -0.436683 8 1 0 0.435094 -0.430022 -1.520400 9 6 0 1.583753 -0.152676 0.278909 10 1 0 1.474855 -0.391725 1.345518 11 6 0 2.861776 -0.805672 -0.217474 12 1 0 2.858786 -1.877581 -0.017632 13 1 0 3.719043 -0.361220 0.285333 14 1 0 2.976555 -0.646585 -1.290509 15 6 0 -2.023419 -1.454115 -0.448985 16 1 0 -3.048077 -1.163773 -0.220999 17 1 0 -1.813480 -2.400489 0.047048 18 1 0 -1.931664 -1.599498 -1.525002 19 8 0 -1.572834 0.819589 -0.626724 20 8 0 -0.932848 1.911475 -0.353741 21 8 0 1.743026 1.239370 0.122326 22 1 0 0.872860 1.653269 0.115906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2986134 1.1759234 0.9647967 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 512.2535387799 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 = 512.2382501865 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 -0.000298 -0.000168 Ang= 0.04 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) = -462.051008389 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0059 = 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 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 -0.000001018 -0.000002099 0.000004175 2 6 -0.000004733 0.000046083 -0.000043001 3 1 -0.000001415 0.000008078 0.000008022 4 1 0.000006613 -0.000001395 0.000002532 5 6 0.000138544 -0.000326523 0.000096619 6 6 -0.000125836 0.000069504 0.000051738 7 1 -0.000014887 -0.000025192 -0.000026111 8 1 0.000033046 -0.000006154 -0.000010787 9 6 0.000037761 -0.000137237 -0.000027328 10 1 0.000024551 0.000022575 -0.000014942 11 6 -0.000008025 0.000021175 0.000041217 12 1 0.000001933 -0.000015387 -0.000006202 13 1 0.000004692 -0.000003682 -0.000003315 14 1 -0.000005588 -0.000001658 -0.000003558 15 6 -0.000014585 0.000045195 -0.000000178 16 1 -0.000003042 -0.000003241 0.000004206 17 1 -0.000002109 -0.000008793 0.000002381 18 1 0.000002721 0.000001367 -0.000003407 19 8 0.000084720 0.000430852 -0.000014393 20 8 -0.000096783 -0.000271121 -0.000053159 21 8 -0.000062643 0.000106388 -0.000000652 22 1 0.000006082 0.000051265 -0.000003858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430852 RMS 0.000086115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287255 RMS 0.000044890 Search for a local minimum. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 DE= -3.77D-06 DEPred=-3.84D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 8.2671D-01 2.0257D-01 Trust test= 9.81D-01 RLast= 6.75D-02 DXMaxT set to 4.92D-01 ITU= 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00346 0.00363 0.00402 0.00456 Eigenvalues --- 0.00777 0.01812 0.03238 0.04345 0.04546 Eigenvalues --- 0.04742 0.04916 0.05561 0.05572 0.05579 Eigenvalues --- 0.05723 0.05754 0.05783 0.06941 0.07596 Eigenvalues --- 0.08722 0.09453 0.12948 0.15837 0.15986 Eigenvalues --- 0.15996 0.16000 0.16000 0.16001 0.16040 Eigenvalues --- 0.16094 0.16134 0.16487 0.17157 0.17968 Eigenvalues --- 0.19892 0.21068 0.23443 0.27500 0.28376 Eigenvalues --- 0.28784 0.29582 0.30502 0.31910 0.33600 Eigenvalues --- 0.33818 0.33963 0.34089 0.34124 0.34180 Eigenvalues --- 0.34219 0.34242 0.34259 0.34274 0.34614 Eigenvalues --- 0.35855 0.42380 0.51918 0.59232 0.63467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.87934055D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08667 -0.01274 -0.09944 -0.04488 0.07039 Iteration 1 RMS(Cart)= 0.00078645 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05837 0.00000 -0.00012 0.00009 -0.00003 2.05834 R2 2.05606 0.00001 -0.00010 0.00008 -0.00001 2.05604 R3 2.05908 0.00000 -0.00007 0.00008 0.00001 2.05909 R4 2.86796 -0.00002 -0.00010 -0.00004 -0.00014 2.86782 R5 2.90701 -0.00012 -0.00027 -0.00028 -0.00055 2.90646 R6 2.87364 -0.00001 0.00008 -0.00022 -0.00014 2.87350 R7 2.80653 0.00017 0.00041 0.00060 0.00101 2.80753 R8 2.06404 0.00002 -0.00005 0.00013 0.00008 2.06412 R9 2.06543 0.00001 -0.00012 0.00013 0.00001 2.06543 R10 2.89115 0.00001 -0.00010 0.00014 0.00004 2.89119 R11 2.07583 -0.00002 -0.00016 0.00003 -0.00013 2.07569 R12 2.86974 -0.00002 -0.00003 -0.00010 -0.00013 2.86961 R13 2.66423 0.00015 0.00025 0.00022 0.00047 2.66470 R14 2.06052 0.00001 -0.00011 0.00012 0.00002 2.06054 R15 2.05734 0.00000 -0.00010 0.00007 -0.00003 2.05731 R16 2.06135 0.00000 -0.00009 0.00007 -0.00002 2.06133 R17 2.05815 0.00000 -0.00011 0.00008 -0.00003 2.05813 R18 2.05776 0.00001 -0.00007 0.00008 0.00001 2.05777 R19 2.05917 0.00000 -0.00010 0.00009 -0.00002 2.05915 R20 2.44668 -0.00029 -0.00020 -0.00030 -0.00050 2.44618 R21 1.82096 0.00002 -0.00019 0.00017 -0.00002 1.82094 A1 1.89832 -0.00001 0.00000 0.00000 0.00000 1.89832 A2 1.89444 0.00000 -0.00003 0.00001 -0.00002 1.89442 A3 1.92395 0.00000 0.00001 0.00000 0.00001 1.92396 A4 1.89079 0.00000 -0.00002 0.00000 -0.00001 1.89078 A5 1.94548 0.00001 0.00000 -0.00002 -0.00002 1.94547 A6 1.90986 0.00000 0.00003 0.00000 0.00004 1.90990 A7 2.00072 0.00001 0.00009 0.00006 0.00015 2.00086 A8 1.94819 -0.00001 0.00011 0.00020 0.00031 1.94850 A9 1.88203 -0.00001 -0.00035 -0.00017 -0.00052 1.88151 A10 1.92180 0.00004 0.00007 0.00032 0.00038 1.92218 A11 1.92832 -0.00005 0.00004 -0.00025 -0.00021 1.92810 A12 1.76829 0.00003 0.00002 -0.00021 -0.00018 1.76811 A13 1.84683 0.00001 -0.00016 0.00007 -0.00010 1.84674 A14 1.89162 0.00005 0.00010 0.00013 0.00023 1.89186 A15 2.08533 -0.00008 0.00036 -0.00020 0.00016 2.08550 A16 1.85826 -0.00002 -0.00010 -0.00015 -0.00025 1.85801 A17 1.86330 0.00006 -0.00003 0.00027 0.00023 1.86354 A18 1.90549 -0.00001 -0.00021 -0.00012 -0.00033 1.90516 A19 1.89130 0.00002 0.00007 0.00018 0.00025 1.89154 A20 1.92632 0.00003 0.00009 0.00000 0.00009 1.92641 A21 1.98128 -0.00005 -0.00009 0.00006 -0.00004 1.98124 A22 1.88309 -0.00002 0.00005 -0.00014 -0.00008 1.88300 A23 1.91125 -0.00001 -0.00020 -0.00012 -0.00032 1.91093 A24 1.86836 0.00003 0.00008 0.00000 0.00008 1.86844 A25 1.93960 0.00001 0.00005 -0.00001 0.00004 1.93964 A26 1.91365 0.00001 0.00005 0.00000 0.00005 1.91370 A27 1.92557 -0.00001 -0.00007 -0.00002 -0.00008 1.92549 A28 1.89530 0.00000 -0.00001 0.00004 0.00003 1.89534 A29 1.90070 0.00000 -0.00004 -0.00002 -0.00007 1.90063 A30 1.88801 0.00000 0.00000 0.00002 0.00003 1.88803 A31 1.93213 0.00000 0.00004 -0.00002 0.00002 1.93215 A32 1.91044 0.00001 0.00015 -0.00011 0.00004 1.91049 A33 1.93416 -0.00001 -0.00006 -0.00002 -0.00007 1.93409 A34 1.89411 0.00000 -0.00008 0.00004 -0.00004 1.89407 A35 1.89810 0.00000 0.00000 0.00005 0.00006 1.89816 A36 1.89403 0.00000 -0.00006 0.00005 -0.00001 1.89402 A37 2.00530 -0.00013 0.00017 -0.00034 -0.00016 2.00513 A38 1.89951 0.00009 0.00015 0.00018 0.00033 1.89985 D1 -3.08981 -0.00004 -0.00028 0.00040 0.00012 -3.08969 D2 -0.88963 0.00001 -0.00002 0.00105 0.00104 -0.88859 D3 1.03792 0.00003 -0.00012 0.00081 0.00069 1.03860 D4 1.08347 -0.00004 -0.00029 0.00041 0.00012 1.08359 D5 -2.99954 0.00001 -0.00003 0.00106 0.00104 -2.99850 D6 -1.07199 0.00003 -0.00013 0.00082 0.00069 -1.07130 D7 -1.00761 -0.00004 -0.00029 0.00041 0.00012 -1.00749 D8 1.19257 0.00001 -0.00003 0.00107 0.00104 1.19361 D9 3.12012 0.00003 -0.00014 0.00083 0.00069 3.12081 D10 1.57181 0.00002 -0.00122 0.00094 -0.00028 1.57153 D11 -2.72398 0.00003 -0.00137 0.00086 -0.00050 -2.72448 D12 -0.52769 -0.00001 -0.00128 0.00066 -0.00062 -0.52831 D13 -0.64199 0.00000 -0.00150 0.00036 -0.00115 -0.64314 D14 1.34540 0.00000 -0.00165 0.00028 -0.00137 1.34403 D15 -2.74150 -0.00004 -0.00156 0.00008 -0.00149 -2.74298 D16 -2.58089 -0.00002 -0.00158 0.00056 -0.00102 -2.58191 D17 -0.59349 -0.00002 -0.00173 0.00048 -0.00125 -0.59474 D18 1.60279 -0.00006 -0.00164 0.00028 -0.00136 1.60143 D19 1.04293 -0.00001 -0.00039 -0.00044 -0.00083 1.04210 D20 -1.04428 -0.00001 -0.00041 -0.00041 -0.00082 -1.04509 D21 -3.13264 -0.00001 -0.00040 -0.00039 -0.00079 -3.13343 D22 -2.99739 0.00002 -0.00013 0.00005 -0.00008 -2.99747 D23 1.19859 0.00002 -0.00015 0.00008 -0.00007 1.19852 D24 -0.88978 0.00002 -0.00014 0.00010 -0.00004 -0.88982 D25 -0.95610 -0.00001 -0.00005 -0.00021 -0.00026 -0.95635 D26 -3.04330 -0.00001 -0.00007 -0.00018 -0.00025 -3.04355 D27 1.15152 -0.00001 -0.00006 -0.00016 -0.00022 1.15130 D28 1.06390 0.00001 -0.00003 0.00010 0.00008 1.06398 D29 -1.13493 0.00004 0.00008 0.00032 0.00039 -1.13454 D30 3.11172 0.00000 -0.00003 0.00016 0.00014 3.11186 D31 0.88829 0.00000 -0.00057 0.00029 -0.00028 0.88801 D32 2.94676 0.00000 -0.00041 0.00023 -0.00018 2.94658 D33 -1.23894 0.00003 -0.00031 0.00028 -0.00003 -1.23897 D34 -1.20290 -0.00001 -0.00057 0.00012 -0.00045 -1.20335 D35 0.85557 -0.00001 -0.00041 0.00006 -0.00036 0.85522 D36 2.95306 0.00002 -0.00031 0.00010 -0.00021 2.95285 D37 3.07800 -0.00001 -0.00034 0.00021 -0.00013 3.07788 D38 -1.14672 -0.00001 -0.00018 0.00015 -0.00003 -1.14674 D39 0.95077 0.00002 -0.00007 0.00020 0.00012 0.95089 D40 -1.09506 -0.00001 -0.00025 0.00028 0.00003 -1.09503 D41 3.09269 -0.00002 -0.00031 0.00024 -0.00007 3.09261 D42 1.01504 -0.00002 -0.00031 0.00023 -0.00008 1.01496 D43 0.96845 0.00001 -0.00008 0.00042 0.00033 0.96878 D44 -1.12699 0.00001 -0.00015 0.00038 0.00023 -1.12676 D45 3.07855 0.00001 -0.00015 0.00036 0.00022 3.07877 D46 3.02403 0.00001 -0.00024 0.00020 -0.00004 3.02399 D47 0.92859 0.00000 -0.00030 0.00016 -0.00014 0.92845 D48 -1.14905 0.00000 -0.00030 0.00015 -0.00015 -1.14921 D49 0.65466 -0.00001 0.00071 -0.00036 0.00034 0.65500 D50 -1.46143 0.00000 0.00083 -0.00055 0.00028 -1.46115 D51 2.78468 0.00001 0.00082 -0.00032 0.00050 2.78518 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002463 0.001800 NO RMS Displacement 0.000786 0.001200 YES Predicted change in Energy=-4.277179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.249960 -0.018677 1.752391 2 6 0 -1.205435 -0.196670 1.499998 3 1 0 -0.612069 0.644726 1.851759 4 1 0 -0.871062 -1.093430 2.020855 5 6 0 -1.053737 -0.396070 0.003237 6 6 0 0.375672 -0.727166 -0.457959 7 1 0 0.452069 -1.816459 -0.431615 8 1 0 0.476209 -0.434996 -1.506355 9 6 0 1.567180 -0.181776 0.331729 10 1 0 1.420401 -0.425718 1.392603 11 6 0 2.853595 -0.846264 -0.126015 12 1 0 2.832003 -1.919262 0.066760 13 1 0 3.698580 -0.414598 0.407734 14 1 0 3.005701 -0.682107 -1.193621 15 6 0 -2.028491 -1.436485 -0.525520 16 1 0 -3.056687 -1.135559 -0.329491 17 1 0 -1.846432 -2.389024 -0.030265 18 1 0 -1.902516 -1.574877 -1.598984 19 8 0 -1.545652 0.833072 -0.670916 20 8 0 -0.902310 1.914855 -0.368447 21 8 0 1.747081 1.209545 0.189476 22 1 0 0.882423 1.633630 0.157199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089228 0.000000 3 H 1.769934 1.088010 0.000000 4 H 1.768764 1.089622 1.765463 0.000000 5 C 2.152421 1.517586 2.166878 2.142536 0.000000 6 C 3.504504 2.571949 2.862258 2.798752 1.538030 7 H 3.911887 3.016979 3.521877 2.878897 2.115195 8 H 4.269045 3.452953 3.691488 3.832738 2.149678 9 C 4.076204 3.008732 2.782575 3.103109 2.650101 10 H 3.710347 2.637993 2.342564 2.468064 2.837706 11 C 5.500872 4.420590 4.259750 4.306183 3.935305 12 H 5.681542 4.617618 4.649934 4.267689 4.174101 13 H 6.111464 5.028906 4.667877 4.893322 4.769537 14 H 6.061443 5.022439 4.911526 5.052854 4.241853 15 C 2.692230 2.513421 3.462535 2.818040 1.520590 16 H 2.496491 2.766890 3.728730 3.209807 2.160871 17 H 2.993199 2.749364 3.777474 2.614766 2.145077 18 H 3.711359 3.462523 4.301107 3.794591 2.162666 19 O 2.663446 2.426724 2.696469 3.378182 1.485683 20 O 3.170593 2.835756 2.574254 3.841812 2.345518 21 O 4.464030 3.523103 2.940713 3.938567 3.233769 22 H 3.884144 3.084195 2.466368 3.739623 2.809288 6 7 8 9 10 6 C 0.000000 7 H 1.092287 0.000000 8 H 1.092980 1.750454 0.000000 9 C 1.529951 2.120933 2.152416 0.000000 10 H 2.146371 2.489899 3.048860 1.098410 0.000000 11 C 2.502893 2.608064 2.779649 1.518532 2.130049 12 H 2.780285 2.433728 3.198047 2.165373 2.445640 13 H 3.448020 3.634496 3.748044 2.145425 2.481974 14 H 2.731351 2.896281 2.560703 2.155543 3.044251 15 C 2.507528 2.511250 2.870285 3.903591 4.073782 16 H 3.458956 3.575671 3.789083 4.767291 4.849103 17 H 2.807569 2.402503 3.375163 4.081144 4.068332 18 H 2.685273 2.639163 2.639364 4.207990 4.616485 19 O 2.484185 3.326885 2.528611 3.424170 3.826242 20 O 2.936243 3.970017 2.952448 3.314286 3.738257 21 O 2.459834 3.349554 2.682439 1.410097 2.056288 22 H 2.491701 3.526332 2.685449 1.948089 2.461007 11 12 13 14 15 11 C 0.000000 12 H 1.090391 0.000000 13 H 1.088680 1.769530 0.000000 14 H 1.090809 1.774622 1.765214 0.000000 15 C 4.933835 4.920190 5.891907 5.134056 0.000000 16 H 5.920856 5.953812 6.833515 6.140431 1.089115 17 H 4.947680 4.702961 5.902319 5.273534 1.088923 18 H 5.032009 5.030803 6.061803 5.005193 1.089654 19 O 4.740302 5.223348 5.497466 4.825329 2.324900 20 O 4.667909 5.369819 5.215075 4.764208 3.538988 21 O 2.355899 3.313842 2.548299 2.659968 4.665580 22 H 3.180504 4.053650 3.491239 3.419892 4.285455 16 17 18 19 20 16 H 0.000000 17 H 1.767888 0.000000 18 H 1.771079 1.768293 0.000000 19 O 2.505056 3.298910 2.605164 0.000000 20 O 3.734687 4.419176 3.833127 1.294462 0.000000 21 O 5.370756 5.090316 4.926576 3.424046 2.797858 22 H 4.839614 4.864518 4.597236 2.687417 1.881665 21 22 21 O 0.000000 22 H 0.963599 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.185923 -0.021657 1.824580 2 6 0 -1.148408 -0.189926 1.538807 3 1 0 -0.553210 0.660464 1.864907 4 1 0 -0.786862 -1.079185 2.054345 5 6 0 -1.044219 -0.398374 0.039220 6 6 0 0.372738 -0.716987 -0.466995 7 1 0 0.462228 -1.805154 -0.435795 8 1 0 0.435139 -0.431256 -1.520118 9 6 0 1.583575 -0.152839 0.278902 10 1 0 1.474831 -0.390767 1.345705 11 6 0 2.861495 -0.806367 -0.216840 12 1 0 2.858394 -1.878127 -0.016157 13 1 0 3.718810 -0.361590 0.285563 14 1 0 2.976237 -0.648206 -1.290006 15 6 0 -2.024203 -1.453242 -0.449736 16 1 0 -3.048652 -1.162275 -0.221673 17 1 0 -1.815098 -2.400138 0.045660 18 1 0 -1.932364 -1.597935 -1.525829 19 8 0 -1.572040 0.820400 -0.626549 20 8 0 -0.931239 1.911354 -0.353010 21 8 0 1.742978 1.239325 0.121281 22 1 0 0.873005 1.653606 0.114892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2987530 1.1761285 0.9648865 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 512.2705774445 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 = 512.2552902851 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000049 0.000160 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -462.051008854 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0059 = 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 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 -0.000008535 0.000000309 0.000007257 2 6 -0.000001619 -0.000001282 -0.000013463 3 1 0.000005660 0.000008167 0.000002505 4 1 0.000007364 -0.000004184 0.000004997 5 6 0.000008531 -0.000094504 0.000045245 6 6 -0.000024459 0.000012772 -0.000001023 7 1 0.000003949 -0.000006726 -0.000006002 8 1 0.000006105 0.000000486 -0.000014881 9 6 0.000002629 0.000038221 0.000010884 10 1 -0.000004653 -0.000002300 0.000013491 11 6 -0.000002789 0.000022869 0.000002591 12 1 -0.000003652 -0.000008070 -0.000000435 13 1 0.000009297 0.000000045 0.000000752 14 1 0.000007239 -0.000001311 -0.000012623 15 6 0.000007489 0.000016075 0.000010714 16 1 -0.000006758 0.000002080 0.000001410 17 1 -0.000000928 -0.000010629 0.000004215 18 1 -0.000000660 -0.000003916 -0.000008748 19 8 0.000047117 0.000145443 -0.000005153 20 8 -0.000068552 -0.000051689 -0.000038393 21 8 0.000037896 -0.000053750 -0.000012766 22 1 -0.000020672 -0.000008108 0.000009426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145443 RMS 0.000028448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104478 RMS 0.000018032 Search for a local minimum. Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 DE= -4.65D-07 DEPred=-4.28D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.69D-03 DXMaxT set to 4.92D-01 ITU= 0 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00347 0.00363 0.00405 0.00456 Eigenvalues --- 0.00831 0.01843 0.03175 0.04231 0.04552 Eigenvalues --- 0.04726 0.04887 0.05561 0.05570 0.05581 Eigenvalues --- 0.05722 0.05754 0.05791 0.06910 0.07571 Eigenvalues --- 0.08750 0.09441 0.12845 0.15845 0.15986 Eigenvalues --- 0.15990 0.16000 0.16001 0.16002 0.16038 Eigenvalues --- 0.16110 0.16192 0.16405 0.17187 0.18191 Eigenvalues --- 0.19980 0.20449 0.23795 0.26110 0.28345 Eigenvalues --- 0.28872 0.29585 0.30408 0.31877 0.33644 Eigenvalues --- 0.33822 0.33947 0.34095 0.34127 0.34186 Eigenvalues --- 0.34219 0.34242 0.34259 0.34275 0.34606 Eigenvalues --- 0.36548 0.44666 0.51273 0.56700 0.63811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.59034714D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01520 0.06995 -0.12521 0.00923 0.03082 Iteration 1 RMS(Cart)= 0.00031608 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 0.00001 -0.00001 0.00003 0.00002 2.05836 R2 2.05604 0.00001 -0.00002 0.00004 0.00002 2.05606 R3 2.05909 0.00001 0.00000 0.00001 0.00001 2.05910 R4 2.86782 0.00000 0.00002 -0.00006 -0.00004 2.86778 R5 2.90646 0.00001 -0.00007 0.00000 -0.00007 2.90638 R6 2.87350 0.00000 -0.00003 0.00000 -0.00003 2.87347 R7 2.80753 0.00010 0.00015 0.00029 0.00044 2.80798 R8 2.06412 0.00001 0.00001 0.00001 0.00002 2.06414 R9 2.06543 0.00001 0.00000 0.00003 0.00003 2.06546 R10 2.89119 0.00003 -0.00003 0.00006 0.00004 2.89122 R11 2.07569 0.00001 -0.00002 0.00003 0.00001 2.07571 R12 2.86961 0.00000 -0.00003 0.00002 -0.00001 2.86960 R13 2.66470 -0.00006 0.00004 -0.00008 -0.00004 2.66465 R14 2.06054 0.00001 -0.00002 0.00003 0.00002 2.06056 R15 2.05731 0.00001 -0.00001 0.00003 0.00001 2.05732 R16 2.06133 0.00001 0.00000 0.00002 0.00002 2.06135 R17 2.05813 0.00001 -0.00001 0.00002 0.00001 2.05814 R18 2.05777 0.00001 -0.00001 0.00004 0.00003 2.05779 R19 2.05915 0.00001 -0.00001 0.00002 0.00002 2.05916 R20 2.44618 -0.00009 -0.00013 -0.00006 -0.00019 2.44599 R21 1.82094 0.00001 -0.00004 0.00006 0.00002 1.82096 A1 1.89832 0.00000 -0.00001 0.00002 0.00000 1.89832 A2 1.89442 0.00000 -0.00002 0.00002 0.00000 1.89442 A3 1.92396 0.00001 0.00003 0.00002 0.00005 1.92401 A4 1.89078 0.00000 -0.00002 -0.00001 -0.00003 1.89075 A5 1.94547 0.00000 -0.00002 0.00001 -0.00001 1.94545 A6 1.90990 0.00000 0.00005 -0.00006 -0.00001 1.90989 A7 2.00086 0.00000 0.00003 -0.00001 0.00003 2.00089 A8 1.94850 0.00000 0.00001 0.00005 0.00006 1.94856 A9 1.88151 0.00000 0.00000 -0.00009 -0.00008 1.88143 A10 1.92218 0.00000 -0.00001 0.00013 0.00012 1.92230 A11 1.92810 0.00001 0.00003 -0.00016 -0.00014 1.92797 A12 1.76811 -0.00001 -0.00008 0.00008 0.00000 1.76810 A13 1.84674 0.00000 0.00001 0.00005 0.00006 1.84680 A14 1.89186 0.00000 0.00004 0.00005 0.00009 1.89195 A15 2.08550 0.00002 0.00005 -0.00011 -0.00006 2.08544 A16 1.85801 0.00000 -0.00005 -0.00003 -0.00007 1.85794 A17 1.86354 -0.00001 0.00000 0.00002 0.00002 1.86356 A18 1.90516 0.00000 -0.00007 0.00002 -0.00005 1.90511 A19 1.89154 0.00000 0.00005 -0.00002 0.00003 1.89157 A20 1.92641 0.00001 0.00001 0.00008 0.00009 1.92650 A21 1.98124 0.00001 -0.00008 -0.00001 -0.00009 1.98115 A22 1.88300 0.00000 0.00004 0.00001 0.00005 1.88305 A23 1.91093 0.00000 0.00000 -0.00002 -0.00001 1.91091 A24 1.86844 -0.00002 -0.00002 -0.00004 -0.00006 1.86838 A25 1.93964 -0.00001 -0.00002 -0.00001 -0.00003 1.93961 A26 1.91370 0.00001 0.00001 0.00004 0.00005 1.91375 A27 1.92549 0.00001 0.00001 0.00002 0.00004 1.92552 A28 1.89534 0.00000 0.00001 -0.00001 0.00000 1.89533 A29 1.90063 0.00000 -0.00002 -0.00001 -0.00003 1.90060 A30 1.88803 -0.00001 0.00000 -0.00002 -0.00002 1.88802 A31 1.93215 0.00000 0.00001 0.00000 0.00000 1.93216 A32 1.91049 0.00000 0.00001 0.00003 0.00004 1.91053 A33 1.93409 0.00000 -0.00002 0.00002 -0.00001 1.93408 A34 1.89407 0.00000 -0.00001 -0.00001 -0.00002 1.89406 A35 1.89816 0.00000 0.00001 -0.00002 0.00000 1.89816 A36 1.89402 0.00000 0.00000 -0.00002 -0.00002 1.89400 A37 2.00513 0.00009 0.00012 0.00009 0.00020 2.00534 A38 1.89985 -0.00003 -0.00001 -0.00007 -0.00009 1.89976 D1 -3.08969 0.00000 0.00005 0.00018 0.00023 -3.08947 D2 -0.88859 0.00000 0.00007 0.00039 0.00047 -0.88813 D3 1.03860 0.00000 -0.00001 0.00046 0.00045 1.03905 D4 1.08359 0.00000 0.00007 0.00013 0.00020 1.08378 D5 -2.99850 0.00000 0.00009 0.00035 0.00044 -2.99806 D6 -1.07130 0.00000 0.00000 0.00041 0.00042 -1.07088 D7 -1.00749 0.00001 0.00007 0.00018 0.00025 -1.00724 D8 1.19361 0.00000 0.00009 0.00040 0.00049 1.19410 D9 3.12081 0.00000 0.00001 0.00046 0.00047 3.12128 D10 1.57153 0.00000 -0.00020 0.00076 0.00056 1.57209 D11 -2.72448 0.00000 -0.00023 0.00078 0.00055 -2.72394 D12 -0.52831 0.00001 -0.00024 0.00076 0.00052 -0.52779 D13 -0.64314 0.00000 -0.00023 0.00059 0.00035 -0.64278 D14 1.34403 0.00000 -0.00026 0.00060 0.00034 1.34437 D15 -2.74298 0.00001 -0.00027 0.00059 0.00031 -2.74267 D16 -2.58191 0.00001 -0.00015 0.00051 0.00037 -2.58154 D17 -0.59474 0.00001 -0.00018 0.00053 0.00035 -0.59439 D18 1.60143 0.00002 -0.00019 0.00052 0.00033 1.60176 D19 1.04210 0.00000 -0.00003 0.00004 0.00001 1.04211 D20 -1.04509 0.00000 -0.00003 0.00003 0.00000 -1.04510 D21 -3.13343 0.00000 -0.00002 0.00002 0.00000 -3.13343 D22 -2.99747 0.00000 0.00002 0.00017 0.00019 -2.99728 D23 1.19852 0.00000 0.00002 0.00016 0.00018 1.19869 D24 -0.88982 0.00000 0.00002 0.00016 0.00018 -0.88964 D25 -0.95635 0.00000 0.00001 0.00007 0.00008 -0.95627 D26 -3.04355 0.00000 0.00000 0.00007 0.00007 -3.04348 D27 1.15130 0.00000 0.00001 0.00006 0.00007 1.15137 D28 1.06398 0.00000 -0.00009 0.00016 0.00007 1.06405 D29 -1.13454 -0.00001 -0.00016 0.00034 0.00018 -1.13436 D30 3.11186 0.00000 -0.00012 0.00022 0.00011 3.11196 D31 0.88801 0.00000 0.00017 -0.00029 -0.00012 0.88789 D32 2.94658 0.00000 0.00025 -0.00024 0.00001 2.94659 D33 -1.23897 -0.00001 0.00018 -0.00025 -0.00007 -1.23904 D34 -1.20335 0.00000 0.00012 -0.00030 -0.00018 -1.20353 D35 0.85522 0.00000 0.00020 -0.00026 -0.00005 0.85517 D36 2.95285 -0.00001 0.00013 -0.00026 -0.00013 2.95273 D37 3.07788 0.00001 0.00021 -0.00029 -0.00008 3.07779 D38 -1.14674 0.00001 0.00029 -0.00025 0.00005 -1.14669 D39 0.95089 0.00000 0.00022 -0.00025 -0.00003 0.95087 D40 -1.09503 0.00000 -0.00002 0.00015 0.00013 -1.09490 D41 3.09261 0.00000 -0.00003 0.00016 0.00013 3.09274 D42 1.01496 0.00000 -0.00005 0.00015 0.00009 1.01505 D43 0.96878 0.00000 0.00007 0.00018 0.00025 0.96902 D44 -1.12676 0.00000 0.00006 0.00018 0.00024 -1.12652 D45 3.07877 0.00000 0.00004 0.00017 0.00021 3.07897 D46 3.02399 0.00000 0.00008 0.00014 0.00022 3.02421 D47 0.92845 0.00000 0.00007 0.00015 0.00022 0.92867 D48 -1.14921 0.00000 0.00005 0.00013 0.00019 -1.14902 D49 0.65500 0.00000 0.00050 -0.00057 -0.00007 0.65493 D50 -1.46115 0.00000 0.00049 -0.00053 -0.00004 -1.46119 D51 2.78518 0.00001 0.00045 -0.00051 -0.00006 2.78512 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001102 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-5.888661D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.088 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5176 -DE/DX = 0.0 ! ! R5 R(5,6) 1.538 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5206 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4857 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R9 R(6,8) 1.093 -DE/DX = 0.0 ! ! R10 R(6,9) 1.53 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0984 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5185 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4101 -DE/DX = -0.0001 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0908 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0897 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2945 -DE/DX = -0.0001 ! ! R21 R(21,22) 0.9636 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7657 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5421 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2347 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3338 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.467 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.4294 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.6411 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6406 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.8026 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.133 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.4722 -DE/DX = 0.0 ! ! A12 A(15,5,19) 101.305 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.8103 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.3954 -DE/DX = 0.0 ! ! A15 A(5,6,9) 119.4902 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4563 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.7729 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1578 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.3775 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.3754 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.5167 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.8881 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.4882 -DE/DX = 0.0 ! ! A24 A(11,9,21) 107.0539 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.1332 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.647 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3224 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.5947 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8981 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.1764 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.7041 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.4627 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.8152 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5224 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7567 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5194 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.8858 -DE/DX = 0.0001 ! ! A38 A(9,21,22) 108.8531 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -177.0263 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -50.9127 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 59.5077 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 62.085 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -171.8014 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -61.381 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -57.7248 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 68.3888 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 178.8092 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 90.0421 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -156.1015 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -30.2701 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -36.849 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 77.0075 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -157.1612 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -147.9326 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -34.0761 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 91.7552 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 59.7082 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -59.8793 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) -179.5323 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -171.7425 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 68.67 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -50.9829 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -54.795 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -174.3826 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 65.9645 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 60.9616 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -65.0044 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 178.2964 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 50.8793 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 168.8265 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -70.9878 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -68.9469 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 49.0003 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 169.186 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 176.3493 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -65.7035 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 54.4821 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -62.7406 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 177.1938 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 58.1529 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 55.5068 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -64.5588 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 176.4003 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 173.2619 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 53.1962 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -65.8446 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 37.5289 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -83.718 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 159.5788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.249960 -0.018677 1.752391 2 6 0 -1.205435 -0.196670 1.499998 3 1 0 -0.612069 0.644726 1.851759 4 1 0 -0.871062 -1.093430 2.020855 5 6 0 -1.053737 -0.396070 0.003237 6 6 0 0.375672 -0.727166 -0.457959 7 1 0 0.452069 -1.816459 -0.431615 8 1 0 0.476209 -0.434996 -1.506355 9 6 0 1.567180 -0.181776 0.331729 10 1 0 1.420401 -0.425718 1.392603 11 6 0 2.853595 -0.846264 -0.126015 12 1 0 2.832003 -1.919262 0.066760 13 1 0 3.698580 -0.414598 0.407734 14 1 0 3.005701 -0.682107 -1.193621 15 6 0 -2.028491 -1.436485 -0.525520 16 1 0 -3.056687 -1.135559 -0.329491 17 1 0 -1.846432 -2.389024 -0.030265 18 1 0 -1.902516 -1.574877 -1.598984 19 8 0 -1.545652 0.833072 -0.670916 20 8 0 -0.902310 1.914855 -0.368447 21 8 0 1.747081 1.209545 0.189476 22 1 0 0.882423 1.633630 0.157199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089228 0.000000 3 H 1.769934 1.088010 0.000000 4 H 1.768764 1.089622 1.765463 0.000000 5 C 2.152421 1.517586 2.166878 2.142536 0.000000 6 C 3.504504 2.571949 2.862258 2.798752 1.538030 7 H 3.911887 3.016979 3.521877 2.878897 2.115195 8 H 4.269045 3.452953 3.691488 3.832738 2.149678 9 C 4.076204 3.008732 2.782575 3.103109 2.650101 10 H 3.710347 2.637993 2.342564 2.468064 2.837706 11 C 5.500872 4.420590 4.259750 4.306183 3.935305 12 H 5.681542 4.617618 4.649934 4.267689 4.174101 13 H 6.111464 5.028906 4.667877 4.893322 4.769537 14 H 6.061443 5.022439 4.911526 5.052854 4.241853 15 C 2.692230 2.513421 3.462535 2.818040 1.520590 16 H 2.496491 2.766890 3.728730 3.209807 2.160871 17 H 2.993199 2.749364 3.777474 2.614766 2.145077 18 H 3.711359 3.462523 4.301107 3.794591 2.162666 19 O 2.663446 2.426724 2.696469 3.378182 1.485683 20 O 3.170593 2.835756 2.574254 3.841812 2.345518 21 O 4.464030 3.523103 2.940713 3.938567 3.233769 22 H 3.884144 3.084195 2.466368 3.739623 2.809288 6 7 8 9 10 6 C 0.000000 7 H 1.092287 0.000000 8 H 1.092980 1.750454 0.000000 9 C 1.529951 2.120933 2.152416 0.000000 10 H 2.146371 2.489899 3.048860 1.098410 0.000000 11 C 2.502893 2.608064 2.779649 1.518532 2.130049 12 H 2.780285 2.433728 3.198047 2.165373 2.445640 13 H 3.448020 3.634496 3.748044 2.145425 2.481974 14 H 2.731351 2.896281 2.560703 2.155543 3.044251 15 C 2.507528 2.511250 2.870285 3.903591 4.073782 16 H 3.458956 3.575671 3.789083 4.767291 4.849103 17 H 2.807569 2.402503 3.375163 4.081144 4.068332 18 H 2.685273 2.639163 2.639364 4.207990 4.616485 19 O 2.484185 3.326885 2.528611 3.424170 3.826242 20 O 2.936243 3.970017 2.952448 3.314286 3.738257 21 O 2.459834 3.349554 2.682439 1.410097 2.056288 22 H 2.491701 3.526332 2.685449 1.948089 2.461007 11 12 13 14 15 11 C 0.000000 12 H 1.090391 0.000000 13 H 1.088680 1.769530 0.000000 14 H 1.090809 1.774622 1.765214 0.000000 15 C 4.933835 4.920190 5.891907 5.134056 0.000000 16 H 5.920856 5.953812 6.833515 6.140431 1.089115 17 H 4.947680 4.702961 5.902319 5.273534 1.088923 18 H 5.032009 5.030803 6.061803 5.005193 1.089654 19 O 4.740302 5.223348 5.497466 4.825329 2.324900 20 O 4.667909 5.369819 5.215075 4.764208 3.538988 21 O 2.355899 3.313842 2.548299 2.659968 4.665580 22 H 3.180504 4.053650 3.491239 3.419892 4.285455 16 17 18 19 20 16 H 0.000000 17 H 1.767888 0.000000 18 H 1.771079 1.768293 0.000000 19 O 2.505056 3.298910 2.605164 0.000000 20 O 3.734687 4.419176 3.833127 1.294462 0.000000 21 O 5.370756 5.090316 4.926576 3.424046 2.797858 22 H 4.839614 4.864518 4.597236 2.687417 1.881665 21 22 21 O 0.000000 22 H 0.963599 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.185923 -0.021657 1.824580 2 6 0 -1.148408 -0.189926 1.538807 3 1 0 -0.553210 0.660464 1.864907 4 1 0 -0.786862 -1.079185 2.054345 5 6 0 -1.044219 -0.398374 0.039220 6 6 0 0.372738 -0.716987 -0.466995 7 1 0 0.462228 -1.805154 -0.435795 8 1 0 0.435139 -0.431256 -1.520118 9 6 0 1.583575 -0.152839 0.278902 10 1 0 1.474831 -0.390767 1.345705 11 6 0 2.861495 -0.806367 -0.216840 12 1 0 2.858394 -1.878127 -0.016157 13 1 0 3.718810 -0.361590 0.285563 14 1 0 2.976237 -0.648206 -1.290006 15 6 0 -2.024203 -1.453242 -0.449736 16 1 0 -3.048652 -1.162275 -0.221673 17 1 0 -1.815098 -2.400138 0.045660 18 1 0 -1.932364 -1.597935 -1.525829 19 8 0 -1.572040 0.820400 -0.626549 20 8 0 -0.931239 1.911354 -0.353010 21 8 0 1.742978 1.239325 0.121281 22 1 0 0.873005 1.653606 0.114892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2987530 1.1761285 0.9648865 ********************************************************************** 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 -- -19.38284 -19.33534 -19.23521 -10.37632 -10.33817 Alpha occ. eigenvalues -- -10.29938 -10.29761 -10.29621 -10.27169 -1.32077 Alpha occ. eigenvalues -- -1.11733 -1.00918 -0.90219 -0.86567 -0.81709 Alpha occ. eigenvalues -- -0.79987 -0.70751 -0.67322 -0.62149 -0.61412 Alpha occ. eigenvalues -- -0.60287 -0.59491 -0.56035 -0.53477 -0.50994 Alpha occ. eigenvalues -- -0.49863 -0.49687 -0.49177 -0.47113 -0.46864 Alpha occ. eigenvalues -- -0.46021 -0.44453 -0.44150 -0.40260 -0.37623 Alpha occ. eigenvalues -- -0.37401 -0.34976 Alpha virt. eigenvalues -- 0.02498 0.03444 0.03520 0.04322 0.05077 Alpha virt. eigenvalues -- 0.05302 0.05842 0.05954 0.06745 0.07526 Alpha virt. eigenvalues -- 0.07756 0.08074 0.09171 0.09829 0.10788 Alpha virt. eigenvalues -- 0.10975 0.11480 0.11709 0.12151 0.12389 Alpha virt. eigenvalues -- 0.12803 0.13177 0.13697 0.14225 0.14575 Alpha virt. eigenvalues -- 0.14742 0.14955 0.15401 0.16378 0.16701 Alpha virt. eigenvalues -- 0.17085 0.17268 0.17634 0.18070 0.18433 Alpha virt. eigenvalues -- 0.20019 0.20499 0.20850 0.21285 0.21498 Alpha virt. eigenvalues -- 0.22098 0.22599 0.23282 0.24020 0.24044 Alpha virt. eigenvalues -- 0.24816 0.25045 0.25359 0.26016 0.26637 Alpha virt. eigenvalues -- 0.26907 0.27289 0.27984 0.28114 0.28753 Alpha virt. eigenvalues -- 0.28971 0.29389 0.29821 0.30292 0.31133 Alpha virt. eigenvalues -- 0.31822 0.32194 0.32438 0.33087 0.33350 Alpha virt. eigenvalues -- 0.33766 0.34153 0.34449 0.35222 0.35744 Alpha virt. eigenvalues -- 0.36127 0.36719 0.37226 0.37614 0.38095 Alpha virt. eigenvalues -- 0.38292 0.38469 0.38704 0.39132 0.39419 Alpha virt. eigenvalues -- 0.39911 0.40438 0.41733 0.41830 0.42388 Alpha virt. eigenvalues -- 0.42513 0.42766 0.43493 0.43733 0.44300 Alpha virt. eigenvalues -- 0.44832 0.45624 0.45896 0.46116 0.46218 Alpha virt. eigenvalues -- 0.46593 0.47504 0.47794 0.47926 0.48569 Alpha virt. eigenvalues -- 0.49268 0.49409 0.50043 0.50845 0.51065 Alpha virt. eigenvalues -- 0.51388 0.51842 0.52732 0.53156 0.53712 Alpha virt. eigenvalues -- 0.54101 0.54457 0.55408 0.55672 0.56037 Alpha virt. eigenvalues -- 0.57006 0.57461 0.57882 0.58548 0.58729 Alpha virt. eigenvalues -- 0.59114 0.59758 0.60432 0.60579 0.61711 Alpha virt. eigenvalues -- 0.62482 0.62645 0.63310 0.63760 0.64172 Alpha virt. eigenvalues -- 0.65448 0.66086 0.66785 0.67289 0.67941 Alpha virt. eigenvalues -- 0.68657 0.69127 0.69200 0.71185 0.71392 Alpha virt. eigenvalues -- 0.72031 0.73527 0.74019 0.74171 0.74940 Alpha virt. eigenvalues -- 0.75408 0.76607 0.77238 0.77402 0.77800 Alpha virt. eigenvalues -- 0.78577 0.79310 0.80212 0.80705 0.81090 Alpha virt. eigenvalues -- 0.81759 0.82012 0.82654 0.83732 0.84075 Alpha virt. eigenvalues -- 0.84135 0.85667 0.86603 0.87201 0.87316 Alpha virt. eigenvalues -- 0.88123 0.88453 0.89294 0.89621 0.90234 Alpha virt. eigenvalues -- 0.90391 0.91290 0.91799 0.92041 0.92269 Alpha virt. eigenvalues -- 0.93035 0.93301 0.93950 0.94298 0.95009 Alpha virt. eigenvalues -- 0.95937 0.96122 0.96850 0.97540 0.97945 Alpha virt. eigenvalues -- 0.98367 0.99993 1.00431 1.00904 1.01088 Alpha virt. eigenvalues -- 1.01845 1.02564 1.03101 1.03159 1.04406 Alpha virt. eigenvalues -- 1.05223 1.05919 1.06978 1.07501 1.07888 Alpha virt. eigenvalues -- 1.08270 1.09488 1.10061 1.10312 1.10732 Alpha virt. eigenvalues -- 1.11456 1.12087 1.13100 1.13416 1.14518 Alpha virt. eigenvalues -- 1.14729 1.15606 1.16157 1.17081 1.17238 Alpha virt. eigenvalues -- 1.17945 1.18896 1.19686 1.21332 1.21625 Alpha virt. eigenvalues -- 1.22239 1.22492 1.23017 1.23488 1.24197 Alpha virt. eigenvalues -- 1.25561 1.26492 1.26885 1.27619 1.28376 Alpha virt. eigenvalues -- 1.28474 1.29940 1.30665 1.31448 1.31894 Alpha virt. eigenvalues -- 1.32358 1.32683 1.34911 1.35513 1.36403 Alpha virt. eigenvalues -- 1.37113 1.37256 1.37731 1.38057 1.39658 Alpha virt. eigenvalues -- 1.40500 1.40995 1.41880 1.42356 1.43484 Alpha virt. eigenvalues -- 1.44462 1.44575 1.45446 1.45688 1.46613 Alpha virt. eigenvalues -- 1.47380 1.47910 1.48767 1.50139 1.50369 Alpha virt. eigenvalues -- 1.51079 1.52716 1.52976 1.53895 1.54190 Alpha virt. eigenvalues -- 1.54856 1.55485 1.56507 1.56995 1.57390 Alpha virt. eigenvalues -- 1.58338 1.58814 1.59577 1.59911 1.60530 Alpha virt. eigenvalues -- 1.60749 1.61232 1.61920 1.62557 1.62810 Alpha virt. eigenvalues -- 1.63679 1.63745 1.64878 1.65329 1.66296 Alpha virt. eigenvalues -- 1.66702 1.67239 1.68237 1.68656 1.69711 Alpha virt. eigenvalues -- 1.70942 1.71012 1.72142 1.72546 1.73457 Alpha virt. eigenvalues -- 1.73661 1.74767 1.75069 1.75791 1.76219 Alpha virt. eigenvalues -- 1.77038 1.77997 1.78529 1.79898 1.80369 Alpha virt. eigenvalues -- 1.81373 1.81875 1.83046 1.83677 1.84069 Alpha virt. eigenvalues -- 1.84581 1.85568 1.86689 1.87885 1.88528 Alpha virt. eigenvalues -- 1.88825 1.89968 1.91317 1.91734 1.93306 Alpha virt. eigenvalues -- 1.93806 1.94840 1.95475 1.96583 1.97357 Alpha virt. eigenvalues -- 1.97526 1.99510 1.99583 2.01206 2.01947 Alpha virt. eigenvalues -- 2.02570 2.03084 2.04793 2.06649 2.07030 Alpha virt. eigenvalues -- 2.07522 2.08189 2.09663 2.10379 2.10659 Alpha virt. eigenvalues -- 2.12218 2.12703 2.13960 2.15431 2.16413 Alpha virt. eigenvalues -- 2.16804 2.18043 2.18464 2.19535 2.20948 Alpha virt. eigenvalues -- 2.22204 2.22804 2.23499 2.25745 2.26170 Alpha virt. eigenvalues -- 2.27218 2.28053 2.29939 2.30364 2.30733 Alpha virt. eigenvalues -- 2.32784 2.33641 2.34366 2.35715 2.36250 Alpha virt. eigenvalues -- 2.37562 2.38228 2.40365 2.42869 2.43015 Alpha virt. eigenvalues -- 2.44314 2.44628 2.46139 2.47345 2.48731 Alpha virt. eigenvalues -- 2.50864 2.51455 2.53573 2.55593 2.56734 Alpha virt. eigenvalues -- 2.58640 2.59333 2.62412 2.63856 2.64999 Alpha virt. eigenvalues -- 2.66496 2.68723 2.70476 2.71015 2.72586 Alpha virt. eigenvalues -- 2.77069 2.77842 2.79921 2.82132 2.83715 Alpha virt. eigenvalues -- 2.84605 2.89992 2.91081 2.91461 2.95065 Alpha virt. eigenvalues -- 2.97135 2.99306 3.00042 3.00801 3.02058 Alpha virt. eigenvalues -- 3.05325 3.07040 3.09762 3.11825 3.12398 Alpha virt. eigenvalues -- 3.13836 3.16633 3.19134 3.21183 3.23632 Alpha virt. eigenvalues -- 3.23860 3.26629 3.26972 3.28978 3.30544 Alpha virt. eigenvalues -- 3.31969 3.33224 3.35145 3.36737 3.37721 Alpha virt. eigenvalues -- 3.38666 3.39963 3.41604 3.43046 3.44841 Alpha virt. eigenvalues -- 3.45344 3.46635 3.47821 3.48612 3.49735 Alpha virt. eigenvalues -- 3.51118 3.51689 3.52592 3.53214 3.54518 Alpha virt. eigenvalues -- 3.55510 3.57307 3.57645 3.58378 3.59318 Alpha virt. eigenvalues -- 3.60303 3.61828 3.62592 3.62971 3.63546 Alpha virt. eigenvalues -- 3.64273 3.64933 3.66406 3.68300 3.69245 Alpha virt. eigenvalues -- 3.69407 3.69882 3.72099 3.74354 3.74503 Alpha virt. eigenvalues -- 3.75378 3.76409 3.77386 3.78482 3.79314 Alpha virt. eigenvalues -- 3.80301 3.82030 3.83558 3.84566 3.85608 Alpha virt. eigenvalues -- 3.86480 3.87776 3.88304 3.90268 3.91048 Alpha virt. eigenvalues -- 3.93132 3.94788 3.95740 3.96217 3.96869 Alpha virt. eigenvalues -- 3.98792 4.00028 4.00937 4.02213 4.03895 Alpha virt. eigenvalues -- 4.05113 4.05638 4.06291 4.07845 4.08850 Alpha virt. eigenvalues -- 4.10432 4.12210 4.12391 4.13442 4.14035 Alpha virt. eigenvalues -- 4.14820 4.16244 4.16740 4.18488 4.20599 Alpha virt. eigenvalues -- 4.22580 4.22956 4.23833 4.24538 4.27211 Alpha virt. eigenvalues -- 4.29214 4.29960 4.30580 4.35185 4.35695 Alpha virt. eigenvalues -- 4.36619 4.38520 4.39862 4.40675 4.42681 Alpha virt. eigenvalues -- 4.43308 4.44333 4.45531 4.47071 4.47437 Alpha virt. eigenvalues -- 4.48700 4.50655 4.52634 4.53152 4.55207 Alpha virt. eigenvalues -- 4.56368 4.57434 4.59268 4.59897 4.61239 Alpha virt. eigenvalues -- 4.62281 4.63748 4.64100 4.66505 4.67010 Alpha virt. eigenvalues -- 4.67442 4.68307 4.68992 4.70929 4.74021 Alpha virt. eigenvalues -- 4.75052 4.75647 4.77843 4.79600 4.80528 Alpha virt. eigenvalues -- 4.82097 4.83878 4.84521 4.86493 4.88256 Alpha virt. eigenvalues -- 4.90420 4.92611 4.94102 4.94956 4.96066 Alpha virt. eigenvalues -- 4.97404 5.00046 5.00920 5.02379 5.04170 Alpha virt. eigenvalues -- 5.04952 5.07016 5.07939 5.09300 5.10093 Alpha virt. eigenvalues -- 5.12457 5.13588 5.15215 5.16558 5.17535 Alpha virt. eigenvalues -- 5.18143 5.20668 5.21006 5.22417 5.24437 Alpha virt. eigenvalues -- 5.25143 5.25602 5.27533 5.29326 5.31962 Alpha virt. eigenvalues -- 5.32979 5.34415 5.34829 5.36098 5.36812 Alpha virt. eigenvalues -- 5.39496 5.40510 5.43905 5.44515 5.45449 Alpha virt. eigenvalues -- 5.48810 5.49233 5.52881 5.55697 5.55959 Alpha virt. eigenvalues -- 5.58510 5.59704 5.60815 5.65341 5.67087 Alpha virt. eigenvalues -- 5.69018 5.71547 5.75406 5.78679 5.81509 Alpha virt. eigenvalues -- 5.84713 5.86159 5.86448 5.90151 5.91199 Alpha virt. eigenvalues -- 5.94035 5.94788 5.96236 5.97189 5.99391 Alpha virt. eigenvalues -- 6.02662 6.04274 6.05183 6.06457 6.09193 Alpha virt. eigenvalues -- 6.12150 6.15029 6.26712 6.32191 6.40325 Alpha virt. eigenvalues -- 6.42399 6.44921 6.47512 6.48543 6.52440 Alpha virt. eigenvalues -- 6.55679 6.56759 6.58080 6.59342 6.61991 Alpha virt. eigenvalues -- 6.63517 6.65730 6.67984 6.69877 6.71761 Alpha virt. eigenvalues -- 6.73378 6.76343 6.80865 6.84776 6.85862 Alpha virt. eigenvalues -- 6.92953 6.97462 7.00287 7.06413 7.09039 Alpha virt. eigenvalues -- 7.11865 7.18172 7.20494 7.24038 7.28298 Alpha virt. eigenvalues -- 7.34615 7.35660 7.39152 7.45116 7.49925 Alpha virt. eigenvalues -- 7.53289 7.78045 7.86264 8.00259 8.04204 Alpha virt. eigenvalues -- 8.40139 8.47688 14.08580 15.81186 16.75078 Alpha virt. eigenvalues -- 17.68846 17.89835 18.03861 18.24331 18.89965 Alpha virt. eigenvalues -- 19.61421 Beta occ. eigenvalues -- -19.37322 -19.31911 -19.23512 -10.37667 -10.33817 Beta occ. eigenvalues -- -10.29918 -10.29761 -10.29599 -10.27169 -1.29168 Beta occ. eigenvalues -- -1.11706 -0.98732 -0.88736 -0.86009 -0.81588 Beta occ. eigenvalues -- -0.79918 -0.70318 -0.66590 -0.61611 -0.60130 Beta occ. eigenvalues -- -0.58624 -0.57731 -0.53977 -0.52332 -0.50779 Beta occ. eigenvalues -- -0.49686 -0.49230 -0.47886 -0.46997 -0.46748 Beta occ. eigenvalues -- -0.45882 -0.44144 -0.43177 -0.40051 -0.35784 Beta occ. eigenvalues -- -0.35050 Beta virt. eigenvalues -- -0.04455 0.02496 0.03459 0.03518 0.04340 Beta virt. eigenvalues -- 0.05086 0.05305 0.05880 0.05962 0.06768 Beta virt. eigenvalues -- 0.07538 0.07772 0.08076 0.09204 0.09841 Beta virt. eigenvalues -- 0.10794 0.10999 0.11513 0.11738 0.12180 Beta virt. eigenvalues -- 0.12527 0.12862 0.13213 0.13724 0.14256 Beta virt. eigenvalues -- 0.14598 0.14840 0.15018 0.15409 0.16408 Beta virt. eigenvalues -- 0.16784 0.17175 0.17356 0.17785 0.18116 Beta virt. eigenvalues -- 0.18498 0.20095 0.20581 0.20915 0.21394 Beta virt. eigenvalues -- 0.21710 0.22108 0.22796 0.23386 0.24017 Beta virt. eigenvalues -- 0.24035 0.24855 0.25298 0.25700 0.26133 Beta virt. eigenvalues -- 0.26859 0.26965 0.27325 0.28071 0.28276 Beta virt. eigenvalues -- 0.28871 0.29000 0.29651 0.29847 0.30371 Beta virt. eigenvalues -- 0.31151 0.31847 0.32219 0.32511 0.33123 Beta virt. eigenvalues -- 0.33374 0.33887 0.34177 0.34455 0.35255 Beta virt. eigenvalues -- 0.35804 0.36196 0.36745 0.37249 0.37644 Beta virt. eigenvalues -- 0.38135 0.38318 0.38484 0.38740 0.39144 Beta virt. eigenvalues -- 0.39449 0.39929 0.40447 0.41808 0.41842 Beta virt. eigenvalues -- 0.42382 0.42536 0.42775 0.43521 0.43775 Beta virt. eigenvalues -- 0.44323 0.44861 0.45672 0.45977 0.46139 Beta virt. eigenvalues -- 0.46223 0.46628 0.47527 0.47814 0.47954 Beta virt. eigenvalues -- 0.48634 0.49302 0.49424 0.50081 0.50850 Beta virt. eigenvalues -- 0.51144 0.51401 0.51847 0.52783 0.53165 Beta virt. eigenvalues -- 0.53755 0.54123 0.54472 0.55404 0.55682 Beta virt. eigenvalues -- 0.56109 0.57012 0.57536 0.57898 0.58609 Beta virt. eigenvalues -- 0.58740 0.59116 0.59775 0.60438 0.60593 Beta virt. eigenvalues -- 0.61772 0.62518 0.62671 0.63316 0.63930 Beta virt. eigenvalues -- 0.64252 0.65507 0.66115 0.66792 0.67352 Beta virt. eigenvalues -- 0.68005 0.68710 0.69193 0.69236 0.71247 Beta virt. eigenvalues -- 0.71459 0.72047 0.73693 0.74033 0.74248 Beta virt. eigenvalues -- 0.75044 0.75468 0.76644 0.77296 0.77446 Beta virt. eigenvalues -- 0.77847 0.78633 0.79344 0.80284 0.80808 Beta virt. eigenvalues -- 0.81136 0.81776 0.82068 0.82682 0.83798 Beta virt. eigenvalues -- 0.84185 0.84222 0.85724 0.86768 0.87252 Beta virt. eigenvalues -- 0.87408 0.88137 0.88554 0.89340 0.89645 Beta virt. eigenvalues -- 0.90264 0.90452 0.91349 0.91816 0.92128 Beta virt. eigenvalues -- 0.92362 0.93149 0.93314 0.94074 0.94383 Beta virt. eigenvalues -- 0.95086 0.96004 0.96188 0.96915 0.97584 Beta virt. eigenvalues -- 0.98007 0.98438 1.00016 1.00554 1.00926 Beta virt. eigenvalues -- 1.01133 1.01873 1.02675 1.03178 1.03240 Beta virt. eigenvalues -- 1.04512 1.05250 1.06043 1.07032 1.07530 Beta virt. eigenvalues -- 1.07891 1.08326 1.09526 1.10083 1.10348 Beta virt. eigenvalues -- 1.10798 1.11508 1.12127 1.13141 1.13633 Beta virt. eigenvalues -- 1.14630 1.14779 1.15672 1.16194 1.17200 Beta virt. eigenvalues -- 1.17243 1.17984 1.18911 1.19737 1.21408 Beta virt. eigenvalues -- 1.21740 1.22270 1.22530 1.23066 1.23526 Beta virt. eigenvalues -- 1.24226 1.25614 1.26526 1.26939 1.27676 Beta virt. eigenvalues -- 1.28418 1.28512 1.30022 1.30745 1.31528 Beta virt. eigenvalues -- 1.31917 1.32432 1.32730 1.35016 1.35678 Beta virt. eigenvalues -- 1.36456 1.37155 1.37329 1.37757 1.38092 Beta virt. eigenvalues -- 1.39728 1.40561 1.41061 1.41985 1.42654 Beta virt. eigenvalues -- 1.43533 1.44522 1.44747 1.45550 1.45794 Beta virt. eigenvalues -- 1.46721 1.47582 1.48046 1.48791 1.50203 Beta virt. eigenvalues -- 1.50416 1.51105 1.52781 1.53023 1.53916 Beta virt. eigenvalues -- 1.54251 1.54941 1.55517 1.56672 1.57080 Beta virt. eigenvalues -- 1.57478 1.58364 1.58846 1.59614 1.59960 Beta virt. eigenvalues -- 1.60579 1.60795 1.61348 1.61999 1.62610 Beta virt. eigenvalues -- 1.62892 1.63718 1.63784 1.64954 1.65417 Beta virt. eigenvalues -- 1.66336 1.66772 1.67330 1.68279 1.68723 Beta virt. eigenvalues -- 1.69811 1.70982 1.71039 1.72306 1.72689 Beta virt. eigenvalues -- 1.73613 1.73726 1.74820 1.75100 1.75868 Beta virt. eigenvalues -- 1.76312 1.77114 1.78120 1.78600 1.79974 Beta virt. eigenvalues -- 1.80397 1.81451 1.81984 1.83065 1.83731 Beta virt. eigenvalues -- 1.84193 1.84648 1.85614 1.86754 1.88032 Beta virt. eigenvalues -- 1.88566 1.88841 1.90029 1.91369 1.91851 Beta virt. eigenvalues -- 1.93457 1.93987 1.94937 1.95582 1.96710 Beta virt. eigenvalues -- 1.97502 1.97680 1.99550 1.99770 2.01274 Beta virt. eigenvalues -- 2.02067 2.02740 2.03159 2.04885 2.06784 Beta virt. eigenvalues -- 2.07234 2.07603 2.08436 2.09744 2.10516 Beta virt. eigenvalues -- 2.10927 2.12417 2.12891 2.14098 2.15618 Beta virt. eigenvalues -- 2.16478 2.16942 2.18246 2.18578 2.19771 Beta virt. eigenvalues -- 2.21069 2.22632 2.23407 2.23724 2.25810 Beta virt. eigenvalues -- 2.26745 2.27275 2.28868 2.30148 2.30567 Beta virt. eigenvalues -- 2.31101 2.33052 2.33979 2.34742 2.35946 Beta virt. eigenvalues -- 2.36611 2.37821 2.38411 2.40971 2.43064 Beta virt. eigenvalues -- 2.43309 2.44522 2.44883 2.46247 2.47482 Beta virt. eigenvalues -- 2.48926 2.51214 2.51702 2.53949 2.55926 Beta virt. eigenvalues -- 2.57037 2.58893 2.59695 2.62739 2.64076 Beta virt. eigenvalues -- 2.65339 2.66704 2.68916 2.70838 2.71350 Beta virt. eigenvalues -- 2.72854 2.77414 2.78073 2.80363 2.82404 Beta virt. eigenvalues -- 2.84022 2.84736 2.90152 2.91396 2.91653 Beta virt. eigenvalues -- 2.95399 2.97437 2.99645 3.00138 3.00975 Beta virt. eigenvalues -- 3.02435 3.05513 3.07286 3.09853 3.12058 Beta virt. eigenvalues -- 3.12457 3.14160 3.16862 3.19219 3.21566 Beta virt. eigenvalues -- 3.23698 3.24033 3.26785 3.27807 3.29562 Beta virt. eigenvalues -- 3.30925 3.32146 3.33369 3.35216 3.36830 Beta virt. eigenvalues -- 3.37814 3.38776 3.40025 3.41777 3.43093 Beta virt. eigenvalues -- 3.45077 3.45380 3.46751 3.48096 3.48662 Beta virt. eigenvalues -- 3.49777 3.51237 3.51741 3.52656 3.53298 Beta virt. eigenvalues -- 3.54550 3.55555 3.57423 3.57737 3.58494 Beta virt. eigenvalues -- 3.59367 3.60408 3.61999 3.62642 3.63003 Beta virt. eigenvalues -- 3.63700 3.64426 3.65059 3.66449 3.68361 Beta virt. eigenvalues -- 3.69308 3.69565 3.69930 3.72171 3.74379 Beta virt. eigenvalues -- 3.74565 3.75416 3.76474 3.77430 3.78537 Beta virt. eigenvalues -- 3.79361 3.80385 3.82085 3.83680 3.84592 Beta virt. eigenvalues -- 3.85667 3.86538 3.87843 3.88344 3.90363 Beta virt. eigenvalues -- 3.91080 3.93192 3.94835 3.95778 3.96271 Beta virt. eigenvalues -- 3.96942 3.98833 4.00113 4.01012 4.02246 Beta virt. eigenvalues -- 4.03983 4.05168 4.05673 4.06334 4.07889 Beta virt. eigenvalues -- 4.08942 4.10550 4.12326 4.12506 4.13601 Beta virt. eigenvalues -- 4.14052 4.14869 4.16279 4.16822 4.18541 Beta virt. eigenvalues -- 4.20649 4.22661 4.22989 4.23923 4.24574 Beta virt. eigenvalues -- 4.27268 4.29262 4.30063 4.30705 4.35268 Beta virt. eigenvalues -- 4.35766 4.36740 4.38797 4.40150 4.40803 Beta virt. eigenvalues -- 4.42781 4.43410 4.44399 4.45784 4.47188 Beta virt. eigenvalues -- 4.47542 4.48859 4.50968 4.52774 4.53413 Beta virt. eigenvalues -- 4.55266 4.56425 4.59204 4.59347 4.59959 Beta virt. eigenvalues -- 4.61397 4.62384 4.63994 4.64292 4.66562 Beta virt. eigenvalues -- 4.67041 4.67930 4.68376 4.69180 4.71173 Beta virt. eigenvalues -- 4.74285 4.75195 4.75986 4.78139 4.79696 Beta virt. eigenvalues -- 4.80710 4.82289 4.84196 4.84573 4.87305 Beta virt. eigenvalues -- 4.88422 4.90588 4.92692 4.94378 4.95015 Beta virt. eigenvalues -- 4.96453 4.97578 5.00166 5.01091 5.02458 Beta virt. eigenvalues -- 5.04339 5.05018 5.07104 5.08036 5.09419 Beta virt. eigenvalues -- 5.10143 5.12540 5.13642 5.15266 5.16617 Beta virt. eigenvalues -- 5.17619 5.18293 5.20817 5.21073 5.22509 Beta virt. eigenvalues -- 5.24516 5.25183 5.25713 5.27589 5.29375 Beta virt. eigenvalues -- 5.31992 5.33123 5.34458 5.34941 5.36236 Beta virt. eigenvalues -- 5.36855 5.39604 5.40542 5.43951 5.44581 Beta virt. eigenvalues -- 5.45470 5.48879 5.49292 5.52971 5.55748 Beta virt. eigenvalues -- 5.56164 5.58618 5.59750 5.60855 5.65386 Beta virt. eigenvalues -- 5.67177 5.69049 5.71607 5.75707 5.79372 Beta virt. eigenvalues -- 5.81629 5.84785 5.86302 5.86577 5.90203 Beta virt. eigenvalues -- 5.91294 5.94132 5.95012 5.96381 5.97383 Beta virt. eigenvalues -- 5.99490 6.03130 6.04490 6.05977 6.07954 Beta virt. eigenvalues -- 6.09352 6.12859 6.16170 6.27880 6.32775 Beta virt. eigenvalues -- 6.41327 6.45315 6.46824 6.48346 6.49655 Beta virt. eigenvalues -- 6.54060 6.55934 6.58100 6.58601 6.59834 Beta virt. eigenvalues -- 6.62142 6.64673 6.67612 6.69199 6.71045 Beta virt. eigenvalues -- 6.72052 6.73578 6.76694 6.82769 6.86622 Beta virt. eigenvalues -- 6.89582 6.95771 7.00310 7.04596 7.08025 Beta virt. eigenvalues -- 7.09444 7.13027 7.18843 7.24102 7.24614 Beta virt. eigenvalues -- 7.29510 7.36119 7.37619 7.39659 7.46574 Beta virt. eigenvalues -- 7.50672 7.55734 7.78103 7.87367 8.00340 Beta virt. eigenvalues -- 8.05500 8.40260 8.48704 14.11287 15.82560 Beta virt. eigenvalues -- 16.75199 17.68844 17.89843 18.03850 18.24362 Beta virt. eigenvalues -- 18.89995 19.61442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.548127 0.610225 -0.049200 -0.029226 -0.205746 0.042969 2 C 0.610225 6.746443 0.353531 0.281342 -0.513410 -0.083764 3 H -0.049200 0.353531 0.464786 -0.007330 -0.025467 -0.071798 4 H -0.029226 0.281342 -0.007330 0.389517 0.095069 0.004871 5 C -0.205746 -0.513410 -0.025467 0.095069 7.831613 -0.899550 6 C 0.042969 -0.083764 -0.071798 0.004871 -0.899550 7.105368 7 H 0.013183 0.022769 -0.012211 -0.015778 -0.052043 0.345827 8 H 0.006773 0.037679 -0.005196 0.011683 -0.223472 0.405462 9 C -0.006197 -0.008419 0.008111 0.004929 -0.093092 -0.137198 10 H 0.008560 -0.000294 -0.036570 -0.004702 -0.009688 -0.137564 11 C -0.003839 -0.021318 0.006693 0.002519 0.054652 0.084858 12 H -0.000182 0.001536 0.000683 0.000415 0.012069 0.002037 13 H -0.000257 -0.001860 0.000297 0.000044 -0.006552 0.015450 14 H -0.000296 -0.001209 0.000235 0.000082 0.022445 -0.014717 15 C -0.068561 -0.182781 0.050756 -0.034416 -1.026656 -0.122153 16 H -0.020596 -0.055262 0.002367 0.000766 -0.091379 0.008008 17 H -0.001488 -0.007257 -0.000290 -0.001868 -0.072891 0.005448 18 H -0.005205 0.006315 0.003883 -0.002047 -0.105821 -0.051272 19 O -0.000127 0.107200 0.002596 -0.011044 -0.588909 0.208018 20 O 0.014507 0.017689 0.009359 -0.006281 -0.195565 0.078319 21 O 0.003364 0.000222 -0.019875 -0.003102 0.025978 0.153391 22 H -0.000028 0.011330 -0.007405 -0.000831 0.006949 -0.038959 7 8 9 10 11 12 1 H 0.013183 0.006773 -0.006197 0.008560 -0.003839 -0.000182 2 C 0.022769 0.037679 -0.008419 -0.000294 -0.021318 0.001536 3 H -0.012211 -0.005196 0.008111 -0.036570 0.006693 0.000683 4 H -0.015778 0.011683 0.004929 -0.004702 0.002519 0.000415 5 C -0.052043 -0.223472 -0.093092 -0.009688 0.054652 0.012069 6 C 0.345827 0.405462 -0.137198 -0.137564 0.084858 0.002037 7 H 0.565308 -0.077995 -0.037926 0.007705 -0.002807 -0.004189 8 H -0.077995 0.761029 -0.016049 0.038992 -0.071548 -0.004072 9 C -0.037926 -0.016049 5.851990 0.573595 -0.547214 -0.054620 10 H 0.007705 0.038992 0.573595 0.666151 -0.225639 -0.016226 11 C -0.002807 -0.071548 -0.547214 -0.225639 6.600244 0.443383 12 H -0.004189 -0.004072 -0.054620 -0.016226 0.443383 0.372846 13 H -0.000944 -0.004681 -0.075595 -0.041530 0.447501 -0.008795 14 H 0.008345 -0.026473 -0.037380 -0.009317 0.409539 0.008539 15 C -0.061249 -0.170004 0.002291 -0.003244 -0.005760 -0.001324 16 H -0.006434 -0.007455 -0.002025 -0.002209 0.001298 0.000129 17 H -0.002702 -0.002833 0.006642 0.002411 -0.002185 -0.000338 18 H -0.027054 -0.027515 0.011497 0.000773 -0.001233 -0.000369 19 O 0.004236 0.003781 -0.000701 0.006605 -0.009697 -0.000995 20 O -0.000550 0.009928 0.027770 -0.010390 -0.005063 0.000040 21 O 0.010303 -0.032622 -0.434500 -0.084295 0.101168 0.002924 22 H -0.010128 0.033645 0.056351 0.067150 -0.043943 -0.000466 13 14 15 16 17 18 1 H -0.000257 -0.000296 -0.068561 -0.020596 -0.001488 -0.005205 2 C -0.001860 -0.001209 -0.182781 -0.055262 -0.007257 0.006315 3 H 0.000297 0.000235 0.050756 0.002367 -0.000290 0.003883 4 H 0.000044 0.000082 -0.034416 0.000766 -0.001868 -0.002047 5 C -0.006552 0.022445 -1.026656 -0.091379 -0.072891 -0.105821 6 C 0.015450 -0.014717 -0.122153 0.008008 0.005448 -0.051272 7 H -0.000944 0.008345 -0.061249 -0.006434 -0.002702 -0.027054 8 H -0.004681 -0.026473 -0.170004 -0.007455 -0.002833 -0.027515 9 C -0.075595 -0.037380 0.002291 -0.002025 0.006642 0.011497 10 H -0.041530 -0.009317 -0.003244 -0.002209 0.002411 0.000773 11 C 0.447501 0.409539 -0.005760 0.001298 -0.002185 -0.001233 12 H -0.008795 0.008539 -0.001324 0.000129 -0.000338 -0.000369 13 H 0.391570 -0.013974 0.000292 0.000019 0.000019 0.000012 14 H -0.013974 0.386006 0.001027 0.000263 -0.000236 0.000078 15 C 0.000292 0.001027 7.504572 0.481060 0.432796 0.526137 16 H 0.000019 0.000263 0.481060 0.407264 0.003121 -0.000071 17 H 0.000019 -0.000236 0.432796 0.003121 0.364629 0.002272 18 H 0.000012 0.000078 0.526137 -0.000071 0.002272 0.417748 19 O 0.000453 -0.001340 0.086221 0.015918 0.004730 0.030442 20 O -0.000599 -0.000176 0.018510 -0.003035 -0.000222 -0.003139 21 O 0.036036 0.020560 -0.009466 0.000055 -0.000748 -0.001805 22 H -0.008467 -0.005332 -0.003267 -0.000759 0.000236 -0.000753 19 20 21 22 1 H -0.000127 0.014507 0.003364 -0.000028 2 C 0.107200 0.017689 0.000222 0.011330 3 H 0.002596 0.009359 -0.019875 -0.007405 4 H -0.011044 -0.006281 -0.003102 -0.000831 5 C -0.588909 -0.195565 0.025978 0.006949 6 C 0.208018 0.078319 0.153391 -0.038959 7 H 0.004236 -0.000550 0.010303 -0.010128 8 H 0.003781 0.009928 -0.032622 0.033645 9 C -0.000701 0.027770 -0.434500 0.056351 10 H 0.006605 -0.010390 -0.084295 0.067150 11 C -0.009697 -0.005063 0.101168 -0.043943 12 H -0.000995 0.000040 0.002924 -0.000466 13 H 0.000453 -0.000599 0.036036 -0.008467 14 H -0.001340 -0.000176 0.020560 -0.005332 15 C 0.086221 0.018510 -0.009466 -0.003267 16 H 0.015918 -0.003035 0.000055 -0.000759 17 H 0.004730 -0.000222 -0.000748 0.000236 18 H 0.030442 -0.003139 -0.001805 -0.000753 19 O 8.821124 -0.349260 0.009252 0.005870 20 O -0.349260 8.905970 -0.042598 -0.046888 21 O 0.009252 -0.042598 9.083857 0.072648 22 H 0.005870 -0.046888 0.072648 0.623032 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004026 -0.001320 0.004746 -0.003357 -0.011838 0.000635 2 C -0.001320 -0.042696 -0.012709 0.016220 0.006220 0.055156 3 H 0.004746 -0.012709 0.003644 0.000319 -0.017974 0.018481 4 H -0.003357 0.016220 0.000319 -0.003967 0.008521 -0.012271 5 C -0.011838 0.006220 -0.017974 0.008521 -0.103578 0.083359 6 C 0.000635 0.055156 0.018481 -0.012271 0.083359 -0.088149 7 H 0.001328 0.001960 0.003793 -0.002069 -0.036607 0.020427 8 H -0.000575 0.004045 -0.000769 0.000312 0.026658 -0.020939 9 C -0.000723 -0.004070 -0.003638 0.002045 0.024892 -0.016368 10 H -0.000270 0.000136 -0.002705 0.000869 0.005265 -0.007162 11 C 0.000232 0.000731 0.000661 -0.000302 -0.005601 0.004760 12 H -0.000022 -0.000380 -0.000125 0.000030 -0.000247 0.000601 13 H 0.000013 0.000231 0.000066 0.000020 0.001603 0.000350 14 H 0.000032 -0.000082 0.000039 -0.000063 -0.003056 0.000822 15 C 0.003496 0.001669 0.004890 -0.004727 -0.013059 -0.010382 16 H 0.001719 0.003924 0.001379 -0.001833 -0.013890 -0.000875 17 H -0.000280 0.001808 0.000643 -0.000671 0.001130 -0.004605 18 H -0.000378 -0.003048 -0.000664 0.000686 0.009282 0.004039 19 O 0.005432 -0.020849 0.006114 -0.001527 0.006013 -0.021911 20 O -0.003963 -0.007991 -0.009894 0.002249 0.041401 -0.005839 21 O 0.000069 -0.000540 0.000744 -0.000059 -0.002135 0.001270 22 H -0.000194 -0.001655 -0.002194 0.000474 0.002312 -0.001254 7 8 9 10 11 12 1 H 0.001328 -0.000575 -0.000723 -0.000270 0.000232 -0.000022 2 C 0.001960 0.004045 -0.004070 0.000136 0.000731 -0.000380 3 H 0.003793 -0.000769 -0.003638 -0.002705 0.000661 -0.000125 4 H -0.002069 0.000312 0.002045 0.000869 -0.000302 0.000030 5 C -0.036607 0.026658 0.024892 0.005265 -0.005601 -0.000247 6 C 0.020427 -0.020939 -0.016368 -0.007162 0.004760 0.000601 7 H 0.037249 -0.014795 -0.010268 -0.008943 0.006690 -0.002506 8 H -0.014795 0.009879 0.003636 0.002156 -0.001104 0.000817 9 C -0.010268 0.003636 -0.001921 0.006815 -0.005617 0.002549 10 H -0.008943 0.002156 0.006815 0.007511 -0.002364 0.000934 11 C 0.006690 -0.001104 -0.005617 -0.002364 0.001526 -0.001296 12 H -0.002506 0.000817 0.002549 0.000934 -0.001296 -0.000246 13 H 0.001086 -0.000394 -0.004058 -0.000335 0.001584 0.000700 14 H -0.000888 0.000383 0.003626 0.000407 -0.001409 -0.000461 15 C 0.007627 -0.008938 -0.002740 -0.000795 0.000888 0.000068 16 H 0.003554 -0.001697 -0.000613 -0.000083 0.000086 -0.000013 17 H -0.002154 -0.000566 0.000667 0.000019 0.000022 0.000036 18 H -0.005063 0.004261 0.000313 0.000108 -0.000114 0.000045 19 O -0.006236 0.006495 -0.000615 0.000866 -0.000568 0.000085 20 O 0.005308 -0.009046 -0.003089 -0.001326 0.001184 -0.000064 21 O 0.001032 -0.000209 0.003226 -0.002783 0.001258 -0.000337 22 H -0.002292 0.000832 0.002805 0.001749 -0.001108 0.000027 13 14 15 16 17 18 1 H 0.000013 0.000032 0.003496 0.001719 -0.000280 -0.000378 2 C 0.000231 -0.000082 0.001669 0.003924 0.001808 -0.003048 3 H 0.000066 0.000039 0.004890 0.001379 0.000643 -0.000664 4 H 0.000020 -0.000063 -0.004727 -0.001833 -0.000671 0.000686 5 C 0.001603 -0.003056 -0.013059 -0.013890 0.001130 0.009282 6 C 0.000350 0.000822 -0.010382 -0.000875 -0.004605 0.004039 7 H 0.001086 -0.000888 0.007627 0.003554 -0.002154 -0.005063 8 H -0.000394 0.000383 -0.008938 -0.001697 -0.000566 0.004261 9 C -0.004058 0.003626 -0.002740 -0.000613 0.000667 0.000313 10 H -0.000335 0.000407 -0.000795 -0.000083 0.000019 0.000108 11 C 0.001584 -0.001409 0.000888 0.000086 0.000022 -0.000114 12 H 0.000700 -0.000461 0.000068 -0.000013 0.000036 0.000045 13 H -0.001463 0.000708 -0.000105 0.000004 -0.000048 0.000000 14 H 0.000708 -0.000426 0.000339 0.000035 0.000063 -0.000075 15 C -0.000105 0.000339 0.022911 0.004371 0.001169 -0.009126 16 H 0.000004 0.000035 0.004371 0.006744 -0.000709 -0.005660 17 H -0.000048 0.000063 0.001169 -0.000709 -0.001239 0.004077 18 H 0.000000 -0.000075 -0.009126 -0.005660 0.004077 0.001005 19 O -0.000068 0.000075 0.010183 0.004509 0.000566 0.000239 20 O -0.000049 0.000280 0.000465 0.000062 -0.000095 -0.000336 21 O 0.000383 -0.000456 0.000260 0.000061 -0.000066 0.000020 22 H -0.000023 -0.000008 0.000242 -0.000013 0.000018 0.000124 19 20 21 22 1 H 0.005432 -0.003963 0.000069 -0.000194 2 C -0.020849 -0.007991 -0.000540 -0.001655 3 H 0.006114 -0.009894 0.000744 -0.002194 4 H -0.001527 0.002249 -0.000059 0.000474 5 C 0.006013 0.041401 -0.002135 0.002312 6 C -0.021911 -0.005839 0.001270 -0.001254 7 H -0.006236 0.005308 0.001032 -0.002292 8 H 0.006495 -0.009046 -0.000209 0.000832 9 C -0.000615 -0.003089 0.003226 0.002805 10 H 0.000866 -0.001326 -0.002783 0.001749 11 C -0.000568 0.001184 0.001258 -0.001108 12 H 0.000085 -0.000064 -0.000337 0.000027 13 H -0.000068 -0.000049 0.000383 -0.000023 14 H 0.000075 0.000280 -0.000456 -0.000008 15 C 0.010183 0.000465 0.000260 0.000242 16 H 0.004509 0.000062 0.000061 -0.000013 17 H 0.000566 -0.000095 -0.000066 0.000018 18 H 0.000239 -0.000336 0.000020 0.000124 19 O 0.503748 -0.175463 -0.000319 0.000729 20 O -0.175463 0.844423 0.000882 -0.003000 21 O -0.000319 0.000882 0.004464 -0.001635 22 H 0.000729 -0.003000 -0.001635 -0.000104 Mulliken charges and spin densities: 1 2 1 H 0.143241 -0.001191 2 C -1.320706 -0.003240 3 H 0.332045 -0.005153 4 H 0.325385 0.000898 5 C 2.061465 0.008673 6 C -0.903051 0.000146 7 H 0.334333 -0.001770 8 H 0.360942 0.000441 9 C 0.907739 -0.003146 10 H 0.209726 0.000071 11 C -1.211610 0.000137 12 H 0.246976 0.000198 13 H 0.271560 0.000205 14 H 0.253332 -0.000115 15 C -1.414779 0.008706 16 H 0.268955 0.001062 17 H 0.270755 -0.000217 18 H 0.227128 -0.000265 19 O -0.344374 0.317497 20 O -0.418329 0.676099 21 O -0.890747 0.005130 22 H 0.290015 -0.004166 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.520035 -0.008686 5 C 2.061465 0.008673 6 C -0.207776 -0.001183 9 C 1.117465 -0.003075 11 C -0.439742 0.000424 15 C -0.647941 0.009287 19 O -0.344374 0.317497 20 O -0.418329 0.676099 21 O -0.600732 0.000964 Electronic spatial extent (au): = 1350.1146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5085 Y= -3.6763 Z= 0.8935 Tot= 4.0730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9190 YY= -59.0622 ZZ= -55.0542 XY= -0.6342 XZ= -1.5513 YZ= 1.0962 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2405 YY= -1.3838 ZZ= 2.6243 XY= -0.6342 XZ= -1.5513 YZ= 1.0962 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.0218 YYY= 4.8146 ZZZ= -3.6418 XYY= -3.5883 XXY= -8.0976 XXZ= 2.3398 XZZ= -2.0304 YZZ= 3.3710 YYZ= 2.0200 XYZ= -2.7180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1042.0649 YYYY= -451.0701 ZZZZ= -246.0469 XXXY= -11.7181 XXXZ= 2.2473 YYYX= 0.5108 YYYZ= -2.7011 ZZZX= 4.4071 ZZZY= -2.7750 XXYY= -270.8307 XXZZ= -217.0204 YYZZ= -118.6343 XXYZ= 1.3600 YYXZ= -0.5260 ZZXY= -0.1601 N-N= 5.122552902851D+02 E-N=-2.104382632373D+03 KE= 4.593310887611D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.12379 -0.40100 -0.37486 2 C(13) 0.00356 3.99766 1.42647 1.33348 3 H(1) -0.00019 -0.84260 -0.30066 -0.28106 4 H(1) -0.00030 -1.33332 -0.47576 -0.44475 5 C(13) -0.00948 -10.65987 -3.80371 -3.55575 6 C(13) 0.00809 9.09435 3.24509 3.03355 7 H(1) -0.00018 -0.78278 -0.27932 -0.26111 8 H(1) -0.00032 -1.43648 -0.51257 -0.47916 9 C(13) -0.00021 -0.23277 -0.08306 -0.07764 10 H(1) 0.00010 0.45177 0.16120 0.15069 11 C(13) 0.00017 0.19367 0.06911 0.06460 12 H(1) 0.00003 0.15216 0.05429 0.05075 13 H(1) 0.00013 0.56069 0.20007 0.18703 14 H(1) -0.00001 -0.02488 -0.00888 -0.00830 15 C(13) -0.00110 -1.24012 -0.44251 -0.41366 16 H(1) -0.00006 -0.27889 -0.09951 -0.09303 17 H(1) -0.00046 -2.05874 -0.73461 -0.68672 18 H(1) -0.00007 -0.32072 -0.11444 -0.10698 19 O(17) 0.04236 -25.67701 -9.16220 -8.56493 20 O(17) 0.04130 -25.03682 -8.93376 -8.35138 21 O(17) -0.00006 0.03446 0.01230 0.01150 22 H(1) -0.00016 -0.69585 -0.24830 -0.23211 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003349 -0.002060 0.005410 2 Atom -0.014724 -0.006693 0.021417 3 Atom -0.006472 -0.002609 0.009081 4 Atom -0.003465 0.002219 0.001246 5 Atom -0.006399 0.010067 -0.003668 6 Atom 0.008395 0.003098 -0.011493 7 Atom -0.001098 0.004448 -0.003350 8 Atom 0.001512 0.002212 -0.003724 9 Atom 0.004147 -0.000496 -0.003651 10 Atom 0.001147 -0.000508 -0.000639 11 Atom 0.002225 -0.000483 -0.001741 12 Atom 0.000712 0.000304 -0.001015 13 Atom 0.001508 -0.000571 -0.000938 14 Atom 0.001696 -0.000484 -0.001212 15 Atom -0.004204 0.009215 -0.005011 16 Atom -0.000263 0.005066 -0.004803 17 Atom -0.002418 0.004652 -0.002234 18 Atom -0.003980 0.007148 -0.003167 19 Atom 0.035962 -0.792871 0.756909 20 Atom 0.037742 -1.371647 1.333905 21 Atom 0.011982 -0.014015 0.002033 22 Atom 0.025411 -0.015130 -0.010281 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002182 -0.004430 -0.005948 2 Atom 0.000731 0.006899 -0.002734 3 Atom -0.000807 0.005055 -0.007730 4 Atom -0.001270 0.001239 -0.004414 5 Atom -0.005145 0.002327 -0.007787 6 Atom -0.015726 -0.004313 0.002142 7 Atom -0.003396 0.000040 -0.000271 8 Atom -0.008138 -0.004620 0.004722 9 Atom -0.003825 0.001980 -0.001531 10 Atom -0.002683 0.002675 -0.001880 11 Atom -0.001711 0.000216 -0.000086 12 Atom -0.001473 0.000215 -0.000184 13 Atom -0.000983 0.000423 -0.000109 14 Atom -0.001589 -0.000638 0.000336 15 Atom 0.002748 -0.001335 -0.000607 16 Atom 0.006935 -0.000870 -0.001040 17 Atom 0.000969 -0.000284 -0.001047 18 Atom 0.002564 0.000747 0.003815 19 Atom -0.285029 -1.224934 0.303820 20 Atom -0.400273 -2.025008 0.514231 21 Atom -0.000943 0.021984 -0.002241 22 Atom -0.004516 0.014042 -0.001144 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -2.924 -1.043 -0.975 0.4844 0.6698 0.5628 1 H(1) Bbb -0.0050 -2.657 -0.948 -0.886 0.8076 -0.5897 0.0068 Bcc 0.0105 5.581 1.991 1.862 -0.3365 -0.4513 0.8265 Baa -0.0162 -2.168 -0.774 -0.723 0.9735 -0.1296 -0.1882 2 C(13) Bbb -0.0068 -0.907 -0.323 -0.302 0.1433 0.9878 0.0608 Bcc 0.0229 3.074 1.097 1.025 0.1780 -0.0861 0.9802 Baa -0.0086 -4.613 -1.646 -1.539 0.8062 -0.4225 -0.4141 3 H(1) Bbb -0.0054 -2.907 -1.037 -0.970 0.5441 0.8044 0.2387 Bcc 0.0141 7.520 2.683 2.508 0.2323 -0.4177 0.8784 Baa -0.0038 -2.020 -0.721 -0.674 0.9822 0.0842 -0.1680 4 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 0.0676 0.6757 0.7340 Bcc 0.0065 3.462 1.235 1.155 -0.1753 0.7323 -0.6580 Baa -0.0079 -1.058 -0.378 -0.353 0.9671 0.2296 -0.1097 5 C(13) Bbb -0.0072 -0.964 -0.344 -0.322 0.0053 0.4128 0.9108 Bcc 0.0151 2.022 0.721 0.674 -0.2544 0.8814 -0.3979 Baa -0.0127 -1.700 -0.606 -0.567 0.3643 0.2411 0.8995 6 C(13) Bbb -0.0097 -1.298 -0.463 -0.433 0.5390 0.7331 -0.4148 Bcc 0.0223 2.998 1.070 1.000 0.7595 -0.6359 -0.1371 Baa -0.0034 -1.797 -0.641 -0.599 0.0971 0.0766 0.9923 7 H(1) Bbb -0.0027 -1.440 -0.514 -0.480 0.8984 0.4223 -0.1205 Bcc 0.0061 3.237 1.155 1.080 -0.4283 0.9032 -0.0278 Baa -0.0064 -3.424 -1.222 -1.142 0.5470 0.0589 0.8350 8 H(1) Bbb -0.0063 -3.336 -1.190 -1.113 0.5365 0.7411 -0.4037 Bcc 0.0127 6.760 2.412 2.255 -0.6426 0.6688 0.3738 Baa -0.0043 -0.578 -0.206 -0.193 -0.0916 0.2906 0.9525 9 C(13) Bbb -0.0026 -0.345 -0.123 -0.115 0.5286 0.8248 -0.2008 Bcc 0.0069 0.924 0.330 0.308 0.8439 -0.4850 0.2291 Baa -0.0026 -1.375 -0.491 -0.459 -0.6750 -0.2420 0.6970 10 H(1) Bbb -0.0024 -1.302 -0.464 -0.434 0.2344 0.8254 0.5136 Bcc 0.0050 2.677 0.955 0.893 0.6996 -0.5101 0.5004 Baa -0.0018 -0.235 -0.084 -0.078 -0.0596 -0.0127 0.9981 11 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 0.4335 0.9004 0.0373 Bcc 0.0031 0.411 0.147 0.137 0.8992 -0.4349 0.0482 Baa -0.0010 -0.556 -0.198 -0.185 -0.0955 0.0315 0.9949 12 H(1) Bbb -0.0010 -0.522 -0.186 -0.174 0.6535 0.7559 0.0388 Bcc 0.0020 1.078 0.385 0.360 0.7509 -0.6539 0.0928 Baa -0.0010 -0.555 -0.198 -0.185 -0.3224 -0.4862 0.8122 13 H(1) Bbb -0.0009 -0.493 -0.176 -0.165 0.2232 0.7948 0.5644 Bcc 0.0020 1.048 0.374 0.350 0.9199 -0.3632 0.1477 Baa -0.0013 -0.718 -0.256 -0.240 0.1623 -0.0840 0.9832 14 H(1) Bbb -0.0013 -0.705 -0.251 -0.235 0.4658 0.8849 -0.0013 Bcc 0.0027 1.423 0.508 0.475 0.8699 -0.4582 -0.1827 Baa -0.0061 -0.819 -0.292 -0.273 0.6546 -0.0877 0.7509 15 C(13) Bbb -0.0037 -0.497 -0.177 -0.166 0.7297 -0.1861 -0.6579 Bcc 0.0098 1.316 0.469 0.439 0.1974 0.9786 -0.0579 Baa -0.0051 -2.729 -0.974 -0.910 0.7105 -0.4269 0.5594 16 H(1) Bbb -0.0048 -2.582 -0.921 -0.861 -0.4200 0.3806 0.8239 Bcc 0.0100 5.311 1.895 1.772 0.5646 0.8203 -0.0911 Baa -0.0026 -1.404 -0.501 -0.468 0.8620 -0.0421 0.5051 17 H(1) Bbb -0.0023 -1.234 -0.440 -0.412 -0.4886 0.1958 0.8502 Bcc 0.0049 2.638 0.941 0.880 0.1347 0.9797 -0.1483 Baa -0.0046 -2.445 -0.873 -0.816 0.8487 -0.3219 0.4196 18 H(1) Bbb -0.0044 -2.333 -0.833 -0.778 -0.4888 -0.1743 0.8548 Bcc 0.0090 4.779 1.705 1.594 0.2020 0.9306 0.3053 Baa -0.9172 66.367 23.681 22.138 0.6830 0.6193 0.3874 19 O(17) Bbb -0.8238 59.609 21.270 19.883 -0.4258 0.7684 -0.4777 Bcc 1.7410 -125.976 -44.951 -42.021 -0.5935 0.1613 0.7885 Baa -1.4806 107.132 38.227 35.735 0.4377 0.8860 0.1530 20 O(17) Bbb -1.4305 103.511 36.935 34.527 0.6842 -0.4386 0.5827 Bcc 2.9111 -210.643 -75.163 -70.263 -0.5834 0.1504 0.7981 Baa -0.0162 1.171 0.418 0.391 -0.5263 0.4894 0.6953 21 O(17) Bbb -0.0135 0.974 0.348 0.325 0.3396 0.8707 -0.3558 Bcc 0.0297 -2.146 -0.766 -0.716 0.7795 -0.0489 0.6245 Baa -0.0158 -8.445 -3.013 -2.817 0.2456 0.8617 -0.4441 22 H(1) Bbb -0.0149 -7.958 -2.840 -2.654 -0.2351 0.4974 0.8351 Bcc 0.0307 16.403 5.853 5.471 0.9404 -0.1007 0.3247 --------------------------------------------------------------------------------- 1\1\GINC-NODE142\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.249960 2828,-0.0186772291,1.7523906008\C,-1.2054346876,-0.1966699673,1.499998 4102\H,-0.6120688947,0.6447261962,1.8517592442\H,-0.8710618847,-1.0934 301701,2.0208546642\C,-1.0537368471,-0.3960699896,0.0032369868\C,0.375 6719391,-0.7271657789,-0.4579590653\H,0.4520688857,-1.8164588926,-0.43 16145099\H,0.4762086505,-0.4349964775,-1.506355231\C,1.5671803689,-0.1 817757132,0.33172927\H,1.4204006132,-0.4257177025,1.3926032237\C,2.853 595287,-0.8462639901,-0.1260152328\H,2.8320027111,-1.9192618097,0.0667 603869\H,3.6985804952,-0.4145975367,0.4077344032\H,3.0057008992,-0.682 1068858,-1.1936208162\C,-2.028490862,-1.4364849548,-0.5255198887\H,-3. 0566872507,-1.135558889,-0.3294913169\H,-1.8464321657,-2.3890242097,-0 .030264637\H,-1.9025162936,-1.5748772541,-1.5989837407\O,-1.5456515994 ,0.8330718463,-0.6709164623\O,-0.9023101339,1.9148552573,-0.3684471677 \O,1.7470805011,1.2095452655,0.1894760177\H,0.8824225512,1.6336298856, 0.1571988607\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0510089\S2=0. 754668\S2-1=0.\S2A=0.750014\RMSD=2.192e-09\RMSF=2.845e-05\Dipole=-0.62 07596,-1.4419656,0.321278\Quadrupole=-0.8534727,-1.0292927,1.8827654,- 0.4913777,-1.2409678,0.7917218\PG=C01 [X(C6H13O3)]\\@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 8 days 3 hours 50 minutes 3.4 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 01:52:27 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-r03.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.2499602828,-0.0186772291,1.7523906008 C,0,-1.2054346876,-0.1966699673,1.4999984102 H,0,-0.6120688947,0.6447261962,1.8517592442 H,0,-0.8710618847,-1.0934301701,2.0208546642 C,0,-1.0537368471,-0.3960699896,0.0032369868 C,0,0.3756719391,-0.7271657789,-0.4579590653 H,0,0.4520688857,-1.8164588926,-0.4316145099 H,0,0.4762086505,-0.4349964775,-1.506355231 C,0,1.5671803689,-0.1817757132,0.33172927 H,0,1.4204006132,-0.4257177025,1.3926032237 C,0,2.853595287,-0.8462639901,-0.1260152328 H,0,2.8320027111,-1.9192618097,0.0667603869 H,0,3.6985804952,-0.4145975367,0.4077344032 H,0,3.0057008992,-0.6821068858,-1.1936208162 C,0,-2.028490862,-1.4364849548,-0.5255198887 H,0,-3.0566872507,-1.135558889,-0.3294913169 H,0,-1.8464321657,-2.3890242097,-0.030264637 H,0,-1.9025162936,-1.5748772541,-1.5989837407 O,0,-1.5456515994,0.8330718463,-0.6709164623 O,0,-0.9023101339,1.9148552573,-0.3684471677 O,0,1.7470805011,1.2095452655,0.1894760177 H,0,0.8824225512,1.6336298856,0.1571988607 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.088 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5176 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.538 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5206 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4857 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0923 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.093 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.53 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0984 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5185 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4101 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0908 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0897 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2945 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9636 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7657 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5421 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2347 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.3338 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.467 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.4294 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 114.6411 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.6406 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.8026 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.133 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.4722 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 101.305 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 105.8103 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.3954 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 119.4902 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4563 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.7729 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.1578 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 108.3775 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.3754 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 113.5167 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.8881 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 109.4882 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 107.0539 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 111.1332 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.647 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.3224 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.5947 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.8981 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.1764 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.7041 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.4627 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.8152 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5224 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.7567 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5194 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 114.8858 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.8531 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -177.0263 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -50.9127 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 59.5077 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 62.085 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -171.8014 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -61.381 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -57.7248 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 68.3888 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 178.8092 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 90.0421 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -156.1015 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -30.2701 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -36.849 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 77.0075 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -157.1612 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -147.9326 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -34.0761 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 91.7552 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 59.7082 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -59.8793 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) -179.5323 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -171.7425 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 68.67 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -50.9829 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -54.795 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -174.3826 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 65.9645 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 60.9616 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -65.0044 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 178.2964 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 50.8793 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 168.8265 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -70.9878 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -68.9469 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 49.0003 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 169.186 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 176.3493 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -65.7035 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 54.4821 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -62.7406 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) 177.1938 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 58.1529 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 55.5068 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -64.5588 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 176.4003 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 173.2619 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 53.1962 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -65.8446 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) 37.5289 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -83.718 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 159.5788 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.249960 -0.018677 1.752391 2 6 0 -1.205435 -0.196670 1.499998 3 1 0 -0.612069 0.644726 1.851759 4 1 0 -0.871062 -1.093430 2.020855 5 6 0 -1.053737 -0.396070 0.003237 6 6 0 0.375672 -0.727166 -0.457959 7 1 0 0.452069 -1.816459 -0.431615 8 1 0 0.476209 -0.434996 -1.506355 9 6 0 1.567180 -0.181776 0.331729 10 1 0 1.420401 -0.425718 1.392603 11 6 0 2.853595 -0.846264 -0.126015 12 1 0 2.832003 -1.919262 0.066760 13 1 0 3.698580 -0.414598 0.407734 14 1 0 3.005701 -0.682107 -1.193621 15 6 0 -2.028491 -1.436485 -0.525520 16 1 0 -3.056687 -1.135559 -0.329491 17 1 0 -1.846432 -2.389024 -0.030265 18 1 0 -1.902516 -1.574877 -1.598984 19 8 0 -1.545652 0.833072 -0.670916 20 8 0 -0.902310 1.914855 -0.368447 21 8 0 1.747081 1.209545 0.189476 22 1 0 0.882423 1.633630 0.157199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089228 0.000000 3 H 1.769934 1.088010 0.000000 4 H 1.768764 1.089622 1.765463 0.000000 5 C 2.152421 1.517586 2.166878 2.142536 0.000000 6 C 3.504504 2.571949 2.862258 2.798752 1.538030 7 H 3.911887 3.016979 3.521877 2.878897 2.115195 8 H 4.269045 3.452953 3.691488 3.832738 2.149678 9 C 4.076204 3.008732 2.782575 3.103109 2.650101 10 H 3.710347 2.637993 2.342564 2.468064 2.837706 11 C 5.500872 4.420590 4.259750 4.306183 3.935305 12 H 5.681542 4.617618 4.649934 4.267689 4.174101 13 H 6.111464 5.028906 4.667877 4.893322 4.769537 14 H 6.061443 5.022439 4.911526 5.052854 4.241853 15 C 2.692230 2.513421 3.462535 2.818040 1.520590 16 H 2.496491 2.766890 3.728730 3.209807 2.160871 17 H 2.993199 2.749364 3.777474 2.614766 2.145077 18 H 3.711359 3.462523 4.301107 3.794591 2.162666 19 O 2.663446 2.426724 2.696469 3.378182 1.485683 20 O 3.170593 2.835756 2.574254 3.841812 2.345518 21 O 4.464030 3.523103 2.940713 3.938567 3.233769 22 H 3.884144 3.084195 2.466368 3.739623 2.809288 6 7 8 9 10 6 C 0.000000 7 H 1.092287 0.000000 8 H 1.092980 1.750454 0.000000 9 C 1.529951 2.120933 2.152416 0.000000 10 H 2.146371 2.489899 3.048860 1.098410 0.000000 11 C 2.502893 2.608064 2.779649 1.518532 2.130049 12 H 2.780285 2.433728 3.198047 2.165373 2.445640 13 H 3.448020 3.634496 3.748044 2.145425 2.481974 14 H 2.731351 2.896281 2.560703 2.155543 3.044251 15 C 2.507528 2.511250 2.870285 3.903591 4.073782 16 H 3.458956 3.575671 3.789083 4.767291 4.849103 17 H 2.807569 2.402503 3.375163 4.081144 4.068332 18 H 2.685273 2.639163 2.639364 4.207990 4.616485 19 O 2.484185 3.326885 2.528611 3.424170 3.826242 20 O 2.936243 3.970017 2.952448 3.314286 3.738257 21 O 2.459834 3.349554 2.682439 1.410097 2.056288 22 H 2.491701 3.526332 2.685449 1.948089 2.461007 11 12 13 14 15 11 C 0.000000 12 H 1.090391 0.000000 13 H 1.088680 1.769530 0.000000 14 H 1.090809 1.774622 1.765214 0.000000 15 C 4.933835 4.920190 5.891907 5.134056 0.000000 16 H 5.920856 5.953812 6.833515 6.140431 1.089115 17 H 4.947680 4.702961 5.902319 5.273534 1.088923 18 H 5.032009 5.030803 6.061803 5.005193 1.089654 19 O 4.740302 5.223348 5.497466 4.825329 2.324900 20 O 4.667909 5.369819 5.215075 4.764208 3.538988 21 O 2.355899 3.313842 2.548299 2.659968 4.665580 22 H 3.180504 4.053650 3.491239 3.419892 4.285455 16 17 18 19 20 16 H 0.000000 17 H 1.767888 0.000000 18 H 1.771079 1.768293 0.000000 19 O 2.505056 3.298910 2.605164 0.000000 20 O 3.734687 4.419176 3.833127 1.294462 0.000000 21 O 5.370756 5.090316 4.926576 3.424046 2.797858 22 H 4.839614 4.864518 4.597236 2.687417 1.881665 21 22 21 O 0.000000 22 H 0.963599 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.185923 -0.021657 1.824580 2 6 0 -1.148408 -0.189926 1.538807 3 1 0 -0.553210 0.660464 1.864907 4 1 0 -0.786862 -1.079185 2.054345 5 6 0 -1.044219 -0.398374 0.039220 6 6 0 0.372738 -0.716987 -0.466995 7 1 0 0.462228 -1.805154 -0.435795 8 1 0 0.435139 -0.431256 -1.520118 9 6 0 1.583575 -0.152839 0.278902 10 1 0 1.474831 -0.390767 1.345705 11 6 0 2.861495 -0.806367 -0.216840 12 1 0 2.858394 -1.878127 -0.016157 13 1 0 3.718810 -0.361590 0.285563 14 1 0 2.976237 -0.648206 -1.290006 15 6 0 -2.024203 -1.453242 -0.449736 16 1 0 -3.048652 -1.162275 -0.221673 17 1 0 -1.815098 -2.400138 0.045660 18 1 0 -1.932364 -1.597935 -1.525829 19 8 0 -1.572040 0.820400 -0.626549 20 8 0 -0.931239 1.911354 -0.353010 21 8 0 1.742978 1.239325 0.121281 22 1 0 0.873005 1.653606 0.114892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2987530 1.1761285 0.9648865 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 512.2705774445 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 = 512.2552902851 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r03.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 = 0.7547 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) = -462.051008854 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0059 = 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 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 0.10396674D+03 **** Warning!!: The largest beta MO coefficient is 0.10276646D+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= 7.11D+01 1.63D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 7.58D+00 4.41D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.35D-01 1.12D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 8.57D-03 1.32D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.11D-04 1.07D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.13D-06 1.17D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.13D-08 8.71D-06. 41 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.08D-10 8.13D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.05D-12 5.56D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.24D-14 6.31D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.23D-15 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 512 with 69 vectors. Isotropic polarizability for W= 0.000000 88.52 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 -- -19.38284 -19.33534 -19.23521 -10.37632 -10.33817 Alpha occ. eigenvalues -- -10.29938 -10.29761 -10.29621 -10.27169 -1.32077 Alpha occ. eigenvalues -- -1.11733 -1.00918 -0.90219 -0.86567 -0.81709 Alpha occ. eigenvalues -- -0.79987 -0.70751 -0.67322 -0.62149 -0.61412 Alpha occ. eigenvalues -- -0.60287 -0.59491 -0.56035 -0.53477 -0.50994 Alpha occ. eigenvalues -- -0.49863 -0.49687 -0.49177 -0.47113 -0.46864 Alpha occ. eigenvalues -- -0.46021 -0.44453 -0.44150 -0.40260 -0.37623 Alpha occ. eigenvalues -- -0.37401 -0.34976 Alpha virt. eigenvalues -- 0.02498 0.03444 0.03520 0.04322 0.05077 Alpha virt. eigenvalues -- 0.05302 0.05842 0.05954 0.06745 0.07526 Alpha virt. eigenvalues -- 0.07756 0.08074 0.09171 0.09829 0.10788 Alpha virt. eigenvalues -- 0.10975 0.11480 0.11709 0.12151 0.12389 Alpha virt. eigenvalues -- 0.12803 0.13177 0.13697 0.14225 0.14575 Alpha virt. eigenvalues -- 0.14742 0.14955 0.15401 0.16378 0.16701 Alpha virt. eigenvalues -- 0.17085 0.17268 0.17634 0.18070 0.18433 Alpha virt. eigenvalues -- 0.20019 0.20499 0.20850 0.21285 0.21498 Alpha virt. eigenvalues -- 0.22098 0.22599 0.23282 0.24020 0.24044 Alpha virt. eigenvalues -- 0.24816 0.25045 0.25359 0.26016 0.26637 Alpha virt. eigenvalues -- 0.26907 0.27289 0.27984 0.28114 0.28753 Alpha virt. eigenvalues -- 0.28971 0.29389 0.29821 0.30292 0.31133 Alpha virt. eigenvalues -- 0.31822 0.32194 0.32438 0.33087 0.33350 Alpha virt. eigenvalues -- 0.33766 0.34153 0.34449 0.35222 0.35744 Alpha virt. eigenvalues -- 0.36127 0.36719 0.37226 0.37614 0.38095 Alpha virt. eigenvalues -- 0.38292 0.38469 0.38704 0.39132 0.39419 Alpha virt. eigenvalues -- 0.39911 0.40438 0.41733 0.41830 0.42388 Alpha virt. eigenvalues -- 0.42513 0.42766 0.43493 0.43733 0.44300 Alpha virt. eigenvalues -- 0.44832 0.45624 0.45896 0.46116 0.46218 Alpha virt. eigenvalues -- 0.46593 0.47504 0.47794 0.47926 0.48569 Alpha virt. eigenvalues -- 0.49268 0.49409 0.50043 0.50845 0.51065 Alpha virt. eigenvalues -- 0.51388 0.51842 0.52732 0.53156 0.53712 Alpha virt. eigenvalues -- 0.54101 0.54457 0.55408 0.55672 0.56037 Alpha virt. eigenvalues -- 0.57006 0.57461 0.57882 0.58548 0.58729 Alpha virt. eigenvalues -- 0.59114 0.59758 0.60432 0.60579 0.61711 Alpha virt. eigenvalues -- 0.62482 0.62645 0.63310 0.63760 0.64172 Alpha virt. eigenvalues -- 0.65448 0.66086 0.66785 0.67289 0.67941 Alpha virt. eigenvalues -- 0.68657 0.69127 0.69200 0.71185 0.71392 Alpha virt. eigenvalues -- 0.72031 0.73527 0.74019 0.74171 0.74940 Alpha virt. eigenvalues -- 0.75408 0.76607 0.77238 0.77402 0.77800 Alpha virt. eigenvalues -- 0.78577 0.79310 0.80212 0.80705 0.81090 Alpha virt. eigenvalues -- 0.81759 0.82012 0.82654 0.83732 0.84075 Alpha virt. eigenvalues -- 0.84135 0.85667 0.86603 0.87201 0.87316 Alpha virt. eigenvalues -- 0.88123 0.88453 0.89294 0.89621 0.90234 Alpha virt. eigenvalues -- 0.90391 0.91290 0.91799 0.92041 0.92269 Alpha virt. eigenvalues -- 0.93035 0.93301 0.93950 0.94298 0.95009 Alpha virt. eigenvalues -- 0.95937 0.96122 0.96850 0.97540 0.97945 Alpha virt. eigenvalues -- 0.98367 0.99993 1.00431 1.00904 1.01088 Alpha virt. eigenvalues -- 1.01845 1.02564 1.03101 1.03159 1.04406 Alpha virt. eigenvalues -- 1.05223 1.05919 1.06978 1.07501 1.07888 Alpha virt. eigenvalues -- 1.08270 1.09488 1.10061 1.10312 1.10732 Alpha virt. eigenvalues -- 1.11456 1.12087 1.13100 1.13416 1.14518 Alpha virt. eigenvalues -- 1.14729 1.15606 1.16157 1.17081 1.17238 Alpha virt. eigenvalues -- 1.17945 1.18896 1.19686 1.21332 1.21625 Alpha virt. eigenvalues -- 1.22239 1.22492 1.23017 1.23488 1.24197 Alpha virt. eigenvalues -- 1.25561 1.26492 1.26885 1.27619 1.28376 Alpha virt. eigenvalues -- 1.28474 1.29940 1.30665 1.31448 1.31894 Alpha virt. eigenvalues -- 1.32358 1.32683 1.34911 1.35513 1.36403 Alpha virt. eigenvalues -- 1.37113 1.37256 1.37731 1.38057 1.39658 Alpha virt. eigenvalues -- 1.40500 1.40995 1.41880 1.42356 1.43484 Alpha virt. eigenvalues -- 1.44462 1.44575 1.45446 1.45688 1.46613 Alpha virt. eigenvalues -- 1.47380 1.47910 1.48767 1.50139 1.50369 Alpha virt. eigenvalues -- 1.51079 1.52716 1.52976 1.53895 1.54190 Alpha virt. eigenvalues -- 1.54856 1.55485 1.56507 1.56995 1.57390 Alpha virt. eigenvalues -- 1.58338 1.58814 1.59577 1.59911 1.60530 Alpha virt. eigenvalues -- 1.60749 1.61232 1.61920 1.62557 1.62810 Alpha virt. eigenvalues -- 1.63679 1.63745 1.64878 1.65329 1.66296 Alpha virt. eigenvalues -- 1.66702 1.67239 1.68237 1.68656 1.69711 Alpha virt. eigenvalues -- 1.70942 1.71012 1.72142 1.72546 1.73457 Alpha virt. eigenvalues -- 1.73661 1.74767 1.75069 1.75791 1.76219 Alpha virt. eigenvalues -- 1.77038 1.77997 1.78529 1.79898 1.80369 Alpha virt. eigenvalues -- 1.81373 1.81875 1.83046 1.83677 1.84069 Alpha virt. eigenvalues -- 1.84581 1.85568 1.86689 1.87885 1.88528 Alpha virt. eigenvalues -- 1.88825 1.89968 1.91317 1.91734 1.93306 Alpha virt. eigenvalues -- 1.93806 1.94840 1.95475 1.96583 1.97357 Alpha virt. eigenvalues -- 1.97526 1.99510 1.99583 2.01206 2.01947 Alpha virt. eigenvalues -- 2.02570 2.03084 2.04793 2.06649 2.07030 Alpha virt. eigenvalues -- 2.07522 2.08189 2.09663 2.10379 2.10659 Alpha virt. eigenvalues -- 2.12218 2.12703 2.13960 2.15431 2.16413 Alpha virt. eigenvalues -- 2.16804 2.18043 2.18464 2.19535 2.20948 Alpha virt. eigenvalues -- 2.22204 2.22804 2.23499 2.25745 2.26170 Alpha virt. eigenvalues -- 2.27218 2.28053 2.29939 2.30364 2.30733 Alpha virt. eigenvalues -- 2.32784 2.33641 2.34366 2.35715 2.36250 Alpha virt. eigenvalues -- 2.37562 2.38228 2.40365 2.42869 2.43015 Alpha virt. eigenvalues -- 2.44314 2.44628 2.46139 2.47345 2.48731 Alpha virt. eigenvalues -- 2.50864 2.51455 2.53573 2.55593 2.56734 Alpha virt. eigenvalues -- 2.58640 2.59333 2.62412 2.63856 2.64999 Alpha virt. eigenvalues -- 2.66496 2.68723 2.70476 2.71015 2.72586 Alpha virt. eigenvalues -- 2.77069 2.77842 2.79921 2.82132 2.83715 Alpha virt. eigenvalues -- 2.84605 2.89992 2.91081 2.91461 2.95065 Alpha virt. eigenvalues -- 2.97135 2.99306 3.00042 3.00801 3.02058 Alpha virt. eigenvalues -- 3.05325 3.07040 3.09762 3.11825 3.12398 Alpha virt. eigenvalues -- 3.13836 3.16633 3.19134 3.21183 3.23632 Alpha virt. eigenvalues -- 3.23860 3.26629 3.26972 3.28978 3.30544 Alpha virt. eigenvalues -- 3.31969 3.33224 3.35145 3.36737 3.37721 Alpha virt. eigenvalues -- 3.38666 3.39963 3.41604 3.43046 3.44841 Alpha virt. eigenvalues -- 3.45344 3.46635 3.47821 3.48612 3.49735 Alpha virt. eigenvalues -- 3.51118 3.51689 3.52592 3.53214 3.54518 Alpha virt. eigenvalues -- 3.55510 3.57307 3.57645 3.58378 3.59318 Alpha virt. eigenvalues -- 3.60303 3.61828 3.62592 3.62971 3.63546 Alpha virt. eigenvalues -- 3.64273 3.64933 3.66406 3.68300 3.69245 Alpha virt. eigenvalues -- 3.69407 3.69882 3.72099 3.74354 3.74503 Alpha virt. eigenvalues -- 3.75378 3.76409 3.77386 3.78482 3.79314 Alpha virt. eigenvalues -- 3.80301 3.82030 3.83558 3.84566 3.85608 Alpha virt. eigenvalues -- 3.86480 3.87776 3.88304 3.90268 3.91048 Alpha virt. eigenvalues -- 3.93132 3.94788 3.95740 3.96217 3.96869 Alpha virt. eigenvalues -- 3.98792 4.00028 4.00937 4.02213 4.03895 Alpha virt. eigenvalues -- 4.05113 4.05638 4.06291 4.07845 4.08850 Alpha virt. eigenvalues -- 4.10432 4.12210 4.12391 4.13442 4.14035 Alpha virt. eigenvalues -- 4.14820 4.16244 4.16740 4.18488 4.20599 Alpha virt. eigenvalues -- 4.22580 4.22956 4.23833 4.24538 4.27211 Alpha virt. eigenvalues -- 4.29214 4.29960 4.30580 4.35185 4.35695 Alpha virt. eigenvalues -- 4.36619 4.38520 4.39862 4.40675 4.42681 Alpha virt. eigenvalues -- 4.43308 4.44333 4.45531 4.47071 4.47437 Alpha virt. eigenvalues -- 4.48700 4.50655 4.52634 4.53152 4.55207 Alpha virt. eigenvalues -- 4.56368 4.57434 4.59268 4.59897 4.61239 Alpha virt. eigenvalues -- 4.62281 4.63748 4.64100 4.66505 4.67010 Alpha virt. eigenvalues -- 4.67442 4.68307 4.68992 4.70929 4.74021 Alpha virt. eigenvalues -- 4.75052 4.75647 4.77843 4.79600 4.80528 Alpha virt. eigenvalues -- 4.82097 4.83878 4.84521 4.86493 4.88256 Alpha virt. eigenvalues -- 4.90420 4.92611 4.94102 4.94956 4.96066 Alpha virt. eigenvalues -- 4.97404 5.00046 5.00920 5.02379 5.04170 Alpha virt. eigenvalues -- 5.04952 5.07016 5.07939 5.09300 5.10093 Alpha virt. eigenvalues -- 5.12457 5.13588 5.15215 5.16558 5.17535 Alpha virt. eigenvalues -- 5.18143 5.20668 5.21006 5.22417 5.24437 Alpha virt. eigenvalues -- 5.25143 5.25602 5.27533 5.29326 5.31962 Alpha virt. eigenvalues -- 5.32979 5.34415 5.34829 5.36098 5.36812 Alpha virt. eigenvalues -- 5.39496 5.40510 5.43905 5.44515 5.45449 Alpha virt. eigenvalues -- 5.48810 5.49233 5.52881 5.55697 5.55959 Alpha virt. eigenvalues -- 5.58510 5.59704 5.60815 5.65341 5.67087 Alpha virt. eigenvalues -- 5.69018 5.71547 5.75406 5.78679 5.81509 Alpha virt. eigenvalues -- 5.84713 5.86159 5.86448 5.90151 5.91199 Alpha virt. eigenvalues -- 5.94035 5.94788 5.96236 5.97189 5.99391 Alpha virt. eigenvalues -- 6.02662 6.04274 6.05183 6.06457 6.09193 Alpha virt. eigenvalues -- 6.12150 6.15029 6.26712 6.32191 6.40325 Alpha virt. eigenvalues -- 6.42399 6.44921 6.47512 6.48543 6.52440 Alpha virt. eigenvalues -- 6.55679 6.56759 6.58080 6.59342 6.61991 Alpha virt. eigenvalues -- 6.63517 6.65730 6.67984 6.69877 6.71761 Alpha virt. eigenvalues -- 6.73378 6.76343 6.80865 6.84776 6.85862 Alpha virt. eigenvalues -- 6.92953 6.97462 7.00287 7.06413 7.09039 Alpha virt. eigenvalues -- 7.11865 7.18172 7.20494 7.24038 7.28298 Alpha virt. eigenvalues -- 7.34615 7.35660 7.39152 7.45116 7.49925 Alpha virt. eigenvalues -- 7.53289 7.78045 7.86264 8.00259 8.04204 Alpha virt. eigenvalues -- 8.40139 8.47688 14.08580 15.81186 16.75078 Alpha virt. eigenvalues -- 17.68846 17.89835 18.03861 18.24331 18.89965 Alpha virt. eigenvalues -- 19.61421 Beta occ. eigenvalues -- -19.37322 -19.31911 -19.23512 -10.37667 -10.33817 Beta occ. eigenvalues -- -10.29918 -10.29761 -10.29599 -10.27169 -1.29168 Beta occ. eigenvalues -- -1.11706 -0.98732 -0.88737 -0.86009 -0.81588 Beta occ. eigenvalues -- -0.79918 -0.70318 -0.66590 -0.61611 -0.60130 Beta occ. eigenvalues -- -0.58624 -0.57731 -0.53977 -0.52332 -0.50779 Beta occ. eigenvalues -- -0.49686 -0.49230 -0.47886 -0.46997 -0.46748 Beta occ. eigenvalues -- -0.45882 -0.44144 -0.43177 -0.40051 -0.35784 Beta occ. eigenvalues -- -0.35050 Beta virt. eigenvalues -- -0.04455 0.02496 0.03459 0.03518 0.04340 Beta virt. eigenvalues -- 0.05086 0.05305 0.05880 0.05962 0.06768 Beta virt. eigenvalues -- 0.07538 0.07772 0.08076 0.09204 0.09841 Beta virt. eigenvalues -- 0.10794 0.10999 0.11513 0.11738 0.12180 Beta virt. eigenvalues -- 0.12527 0.12862 0.13213 0.13724 0.14256 Beta virt. eigenvalues -- 0.14598 0.14840 0.15018 0.15409 0.16408 Beta virt. eigenvalues -- 0.16784 0.17175 0.17356 0.17785 0.18116 Beta virt. eigenvalues -- 0.18498 0.20095 0.20581 0.20915 0.21394 Beta virt. eigenvalues -- 0.21710 0.22108 0.22796 0.23386 0.24017 Beta virt. eigenvalues -- 0.24035 0.24855 0.25298 0.25700 0.26133 Beta virt. eigenvalues -- 0.26859 0.26965 0.27325 0.28071 0.28276 Beta virt. eigenvalues -- 0.28871 0.29000 0.29651 0.29847 0.30371 Beta virt. eigenvalues -- 0.31151 0.31847 0.32219 0.32511 0.33123 Beta virt. eigenvalues -- 0.33374 0.33887 0.34177 0.34455 0.35255 Beta virt. eigenvalues -- 0.35804 0.36196 0.36745 0.37249 0.37644 Beta virt. eigenvalues -- 0.38135 0.38318 0.38484 0.38740 0.39144 Beta virt. eigenvalues -- 0.39449 0.39929 0.40447 0.41808 0.41842 Beta virt. eigenvalues -- 0.42382 0.42536 0.42775 0.43521 0.43775 Beta virt. eigenvalues -- 0.44323 0.44861 0.45672 0.45977 0.46139 Beta virt. eigenvalues -- 0.46223 0.46628 0.47527 0.47814 0.47954 Beta virt. eigenvalues -- 0.48634 0.49302 0.49424 0.50081 0.50850 Beta virt. eigenvalues -- 0.51144 0.51401 0.51847 0.52783 0.53165 Beta virt. eigenvalues -- 0.53755 0.54123 0.54472 0.55404 0.55682 Beta virt. eigenvalues -- 0.56109 0.57012 0.57536 0.57898 0.58609 Beta virt. eigenvalues -- 0.58740 0.59116 0.59775 0.60438 0.60593 Beta virt. eigenvalues -- 0.61772 0.62518 0.62671 0.63315 0.63930 Beta virt. eigenvalues -- 0.64252 0.65507 0.66115 0.66792 0.67352 Beta virt. eigenvalues -- 0.68005 0.68710 0.69193 0.69236 0.71247 Beta virt. eigenvalues -- 0.71459 0.72047 0.73693 0.74033 0.74248 Beta virt. eigenvalues -- 0.75044 0.75468 0.76644 0.77296 0.77446 Beta virt. eigenvalues -- 0.77847 0.78633 0.79344 0.80284 0.80808 Beta virt. eigenvalues -- 0.81136 0.81776 0.82068 0.82682 0.83798 Beta virt. eigenvalues -- 0.84185 0.84222 0.85724 0.86768 0.87252 Beta virt. eigenvalues -- 0.87408 0.88137 0.88554 0.89340 0.89645 Beta virt. eigenvalues -- 0.90264 0.90452 0.91349 0.91816 0.92128 Beta virt. eigenvalues -- 0.92362 0.93149 0.93314 0.94074 0.94383 Beta virt. eigenvalues -- 0.95086 0.96004 0.96188 0.96915 0.97584 Beta virt. eigenvalues -- 0.98007 0.98438 1.00016 1.00554 1.00926 Beta virt. eigenvalues -- 1.01133 1.01873 1.02675 1.03178 1.03240 Beta virt. eigenvalues -- 1.04512 1.05250 1.06043 1.07032 1.07530 Beta virt. eigenvalues -- 1.07891 1.08326 1.09526 1.10083 1.10348 Beta virt. eigenvalues -- 1.10798 1.11508 1.12127 1.13141 1.13633 Beta virt. eigenvalues -- 1.14630 1.14779 1.15672 1.16194 1.17200 Beta virt. eigenvalues -- 1.17243 1.17984 1.18911 1.19737 1.21408 Beta virt. eigenvalues -- 1.21740 1.22270 1.22530 1.23066 1.23526 Beta virt. eigenvalues -- 1.24226 1.25614 1.26526 1.26939 1.27676 Beta virt. eigenvalues -- 1.28418 1.28512 1.30022 1.30745 1.31528 Beta virt. eigenvalues -- 1.31917 1.32432 1.32730 1.35016 1.35678 Beta virt. eigenvalues -- 1.36456 1.37155 1.37329 1.37757 1.38092 Beta virt. eigenvalues -- 1.39728 1.40561 1.41061 1.41985 1.42654 Beta virt. eigenvalues -- 1.43533 1.44522 1.44747 1.45550 1.45794 Beta virt. eigenvalues -- 1.46721 1.47582 1.48046 1.48791 1.50203 Beta virt. eigenvalues -- 1.50416 1.51105 1.52781 1.53023 1.53916 Beta virt. eigenvalues -- 1.54251 1.54941 1.55517 1.56672 1.57080 Beta virt. eigenvalues -- 1.57478 1.58364 1.58846 1.59614 1.59960 Beta virt. eigenvalues -- 1.60579 1.60795 1.61348 1.61999 1.62610 Beta virt. eigenvalues -- 1.62892 1.63718 1.63784 1.64954 1.65417 Beta virt. eigenvalues -- 1.66336 1.66772 1.67330 1.68279 1.68723 Beta virt. eigenvalues -- 1.69811 1.70982 1.71039 1.72306 1.72689 Beta virt. eigenvalues -- 1.73613 1.73726 1.74820 1.75100 1.75868 Beta virt. eigenvalues -- 1.76312 1.77114 1.78120 1.78600 1.79974 Beta virt. eigenvalues -- 1.80397 1.81451 1.81984 1.83065 1.83731 Beta virt. eigenvalues -- 1.84193 1.84648 1.85614 1.86754 1.88032 Beta virt. eigenvalues -- 1.88566 1.88841 1.90029 1.91369 1.91851 Beta virt. eigenvalues -- 1.93457 1.93987 1.94937 1.95582 1.96710 Beta virt. eigenvalues -- 1.97502 1.97680 1.99550 1.99770 2.01274 Beta virt. eigenvalues -- 2.02067 2.02740 2.03159 2.04885 2.06784 Beta virt. eigenvalues -- 2.07234 2.07603 2.08436 2.09744 2.10516 Beta virt. eigenvalues -- 2.10927 2.12417 2.12891 2.14098 2.15618 Beta virt. eigenvalues -- 2.16478 2.16942 2.18246 2.18578 2.19771 Beta virt. eigenvalues -- 2.21069 2.22632 2.23407 2.23724 2.25810 Beta virt. eigenvalues -- 2.26745 2.27275 2.28868 2.30148 2.30567 Beta virt. eigenvalues -- 2.31101 2.33052 2.33979 2.34742 2.35946 Beta virt. eigenvalues -- 2.36611 2.37821 2.38411 2.40971 2.43064 Beta virt. eigenvalues -- 2.43309 2.44522 2.44883 2.46247 2.47482 Beta virt. eigenvalues -- 2.48926 2.51214 2.51702 2.53949 2.55926 Beta virt. eigenvalues -- 2.57037 2.58893 2.59695 2.62739 2.64076 Beta virt. eigenvalues -- 2.65339 2.66704 2.68916 2.70838 2.71350 Beta virt. eigenvalues -- 2.72854 2.77414 2.78073 2.80363 2.82404 Beta virt. eigenvalues -- 2.84022 2.84736 2.90152 2.91396 2.91653 Beta virt. eigenvalues -- 2.95399 2.97437 2.99645 3.00138 3.00975 Beta virt. eigenvalues -- 3.02435 3.05512 3.07286 3.09853 3.12058 Beta virt. eigenvalues -- 3.12457 3.14160 3.16862 3.19219 3.21566 Beta virt. eigenvalues -- 3.23698 3.24033 3.26785 3.27807 3.29562 Beta virt. eigenvalues -- 3.30925 3.32146 3.33369 3.35216 3.36830 Beta virt. eigenvalues -- 3.37814 3.38776 3.40025 3.41777 3.43093 Beta virt. eigenvalues -- 3.45077 3.45380 3.46751 3.48096 3.48662 Beta virt. eigenvalues -- 3.49777 3.51237 3.51741 3.52656 3.53298 Beta virt. eigenvalues -- 3.54550 3.55555 3.57423 3.57737 3.58494 Beta virt. eigenvalues -- 3.59367 3.60408 3.61999 3.62642 3.63003 Beta virt. eigenvalues -- 3.63700 3.64426 3.65059 3.66449 3.68361 Beta virt. eigenvalues -- 3.69308 3.69565 3.69930 3.72171 3.74379 Beta virt. eigenvalues -- 3.74565 3.75416 3.76474 3.77430 3.78537 Beta virt. eigenvalues -- 3.79361 3.80385 3.82085 3.83680 3.84592 Beta virt. eigenvalues -- 3.85667 3.86538 3.87843 3.88344 3.90363 Beta virt. eigenvalues -- 3.91080 3.93192 3.94835 3.95778 3.96271 Beta virt. eigenvalues -- 3.96942 3.98833 4.00113 4.01012 4.02246 Beta virt. eigenvalues -- 4.03983 4.05168 4.05673 4.06334 4.07889 Beta virt. eigenvalues -- 4.08942 4.10550 4.12326 4.12506 4.13601 Beta virt. eigenvalues -- 4.14052 4.14869 4.16279 4.16822 4.18541 Beta virt. eigenvalues -- 4.20649 4.22661 4.22989 4.23923 4.24574 Beta virt. eigenvalues -- 4.27268 4.29262 4.30063 4.30705 4.35268 Beta virt. eigenvalues -- 4.35766 4.36740 4.38797 4.40150 4.40803 Beta virt. eigenvalues -- 4.42781 4.43410 4.44399 4.45784 4.47188 Beta virt. eigenvalues -- 4.47542 4.48859 4.50968 4.52774 4.53413 Beta virt. eigenvalues -- 4.55266 4.56425 4.59204 4.59347 4.59959 Beta virt. eigenvalues -- 4.61397 4.62384 4.63994 4.64292 4.66562 Beta virt. eigenvalues -- 4.67041 4.67930 4.68376 4.69180 4.71173 Beta virt. eigenvalues -- 4.74285 4.75195 4.75986 4.78139 4.79696 Beta virt. eigenvalues -- 4.80709 4.82289 4.84196 4.84573 4.87305 Beta virt. eigenvalues -- 4.88422 4.90588 4.92692 4.94378 4.95015 Beta virt. eigenvalues -- 4.96453 4.97578 5.00166 5.01091 5.02458 Beta virt. eigenvalues -- 5.04339 5.05018 5.07104 5.08036 5.09419 Beta virt. eigenvalues -- 5.10143 5.12540 5.13642 5.15266 5.16617 Beta virt. eigenvalues -- 5.17619 5.18293 5.20817 5.21073 5.22509 Beta virt. eigenvalues -- 5.24516 5.25183 5.25713 5.27589 5.29375 Beta virt. eigenvalues -- 5.31992 5.33123 5.34458 5.34941 5.36236 Beta virt. eigenvalues -- 5.36855 5.39604 5.40542 5.43951 5.44581 Beta virt. eigenvalues -- 5.45470 5.48879 5.49292 5.52971 5.55748 Beta virt. eigenvalues -- 5.56164 5.58618 5.59750 5.60855 5.65386 Beta virt. eigenvalues -- 5.67177 5.69049 5.71607 5.75707 5.79372 Beta virt. eigenvalues -- 5.81629 5.84785 5.86302 5.86577 5.90203 Beta virt. eigenvalues -- 5.91294 5.94132 5.95012 5.96381 5.97383 Beta virt. eigenvalues -- 5.99490 6.03130 6.04490 6.05977 6.07954 Beta virt. eigenvalues -- 6.09352 6.12859 6.16170 6.27880 6.32775 Beta virt. eigenvalues -- 6.41327 6.45315 6.46824 6.48346 6.49655 Beta virt. eigenvalues -- 6.54060 6.55934 6.58100 6.58601 6.59834 Beta virt. eigenvalues -- 6.62142 6.64673 6.67612 6.69199 6.71045 Beta virt. eigenvalues -- 6.72052 6.73578 6.76694 6.82769 6.86622 Beta virt. eigenvalues -- 6.89582 6.95771 7.00310 7.04596 7.08025 Beta virt. eigenvalues -- 7.09444 7.13027 7.18843 7.24102 7.24614 Beta virt. eigenvalues -- 7.29510 7.36119 7.37619 7.39659 7.46574 Beta virt. eigenvalues -- 7.50672 7.55734 7.78103 7.87367 8.00340 Beta virt. eigenvalues -- 8.05500 8.40260 8.48704 14.11287 15.82560 Beta virt. eigenvalues -- 16.75199 17.68844 17.89843 18.03850 18.24362 Beta virt. eigenvalues -- 18.89995 19.61442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.548126 0.610225 -0.049200 -0.029226 -0.205746 0.042969 2 C 0.610225 6.746443 0.353530 0.281342 -0.513411 -0.083764 3 H -0.049200 0.353530 0.464786 -0.007330 -0.025467 -0.071798 4 H -0.029226 0.281342 -0.007330 0.389517 0.095069 0.004871 5 C -0.205746 -0.513411 -0.025467 0.095069 7.831614 -0.899551 6 C 0.042969 -0.083764 -0.071798 0.004871 -0.899551 7.105369 7 H 0.013183 0.022769 -0.012211 -0.015778 -0.052043 0.345827 8 H 0.006773 0.037679 -0.005196 0.011683 -0.223472 0.405461 9 C -0.006197 -0.008419 0.008111 0.004929 -0.093091 -0.137198 10 H 0.008560 -0.000294 -0.036570 -0.004702 -0.009688 -0.137564 11 C -0.003839 -0.021318 0.006693 0.002519 0.054652 0.084858 12 H -0.000182 0.001536 0.000683 0.000415 0.012069 0.002037 13 H -0.000257 -0.001860 0.000297 0.000044 -0.006552 0.015450 14 H -0.000296 -0.001209 0.000235 0.000082 0.022445 -0.014717 15 C -0.068561 -0.182781 0.050756 -0.034416 -1.026656 -0.122153 16 H -0.020596 -0.055262 0.002367 0.000766 -0.091379 0.008008 17 H -0.001488 -0.007257 -0.000290 -0.001868 -0.072891 0.005448 18 H -0.005205 0.006315 0.003883 -0.002047 -0.105821 -0.051272 19 O -0.000127 0.107200 0.002596 -0.011044 -0.588909 0.208018 20 O 0.014507 0.017689 0.009360 -0.006281 -0.195565 0.078319 21 O 0.003364 0.000222 -0.019875 -0.003102 0.025978 0.153391 22 H -0.000028 0.011330 -0.007405 -0.000831 0.006949 -0.038959 7 8 9 10 11 12 1 H 0.013183 0.006773 -0.006197 0.008560 -0.003839 -0.000182 2 C 0.022769 0.037679 -0.008419 -0.000294 -0.021318 0.001536 3 H -0.012211 -0.005196 0.008111 -0.036570 0.006693 0.000683 4 H -0.015778 0.011683 0.004929 -0.004702 0.002519 0.000415 5 C -0.052043 -0.223472 -0.093091 -0.009688 0.054652 0.012069 6 C 0.345827 0.405461 -0.137198 -0.137564 0.084858 0.002037 7 H 0.565308 -0.077995 -0.037926 0.007705 -0.002807 -0.004189 8 H -0.077995 0.761029 -0.016049 0.038992 -0.071548 -0.004072 9 C -0.037926 -0.016049 5.851990 0.573594 -0.547214 -0.054620 10 H 0.007705 0.038992 0.573594 0.666151 -0.225639 -0.016226 11 C -0.002807 -0.071548 -0.547214 -0.225639 6.600244 0.443383 12 H -0.004189 -0.004072 -0.054620 -0.016226 0.443383 0.372846 13 H -0.000944 -0.004681 -0.075595 -0.041530 0.447501 -0.008795 14 H 0.008345 -0.026473 -0.037380 -0.009317 0.409539 0.008539 15 C -0.061249 -0.170004 0.002291 -0.003244 -0.005760 -0.001324 16 H -0.006434 -0.007455 -0.002025 -0.002209 0.001298 0.000129 17 H -0.002702 -0.002833 0.006642 0.002411 -0.002185 -0.000338 18 H -0.027054 -0.027515 0.011497 0.000773 -0.001233 -0.000369 19 O 0.004236 0.003781 -0.000701 0.006605 -0.009697 -0.000995 20 O -0.000550 0.009928 0.027770 -0.010390 -0.005063 0.000040 21 O 0.010303 -0.032622 -0.434500 -0.084295 0.101168 0.002924 22 H -0.010128 0.033645 0.056351 0.067150 -0.043943 -0.000466 13 14 15 16 17 18 1 H -0.000257 -0.000296 -0.068561 -0.020596 -0.001488 -0.005205 2 C -0.001860 -0.001209 -0.182781 -0.055262 -0.007257 0.006315 3 H 0.000297 0.000235 0.050756 0.002367 -0.000290 0.003883 4 H 0.000044 0.000082 -0.034416 0.000766 -0.001868 -0.002047 5 C -0.006552 0.022445 -1.026656 -0.091379 -0.072891 -0.105821 6 C 0.015450 -0.014717 -0.122153 0.008008 0.005448 -0.051272 7 H -0.000944 0.008345 -0.061249 -0.006434 -0.002702 -0.027054 8 H -0.004681 -0.026473 -0.170004 -0.007455 -0.002833 -0.027515 9 C -0.075595 -0.037380 0.002291 -0.002025 0.006642 0.011497 10 H -0.041530 -0.009317 -0.003244 -0.002209 0.002411 0.000773 11 C 0.447501 0.409539 -0.005760 0.001298 -0.002185 -0.001233 12 H -0.008795 0.008539 -0.001324 0.000129 -0.000338 -0.000369 13 H 0.391570 -0.013974 0.000292 0.000019 0.000019 0.000012 14 H -0.013974 0.386006 0.001027 0.000263 -0.000236 0.000078 15 C 0.000292 0.001027 7.504572 0.481060 0.432796 0.526137 16 H 0.000019 0.000263 0.481060 0.407264 0.003121 -0.000071 17 H 0.000019 -0.000236 0.432796 0.003121 0.364629 0.002272 18 H 0.000012 0.000078 0.526137 -0.000071 0.002272 0.417748 19 O 0.000453 -0.001340 0.086221 0.015919 0.004730 0.030442 20 O -0.000599 -0.000176 0.018510 -0.003035 -0.000222 -0.003139 21 O 0.036036 0.020560 -0.009466 0.000055 -0.000748 -0.001805 22 H -0.008467 -0.005332 -0.003267 -0.000759 0.000236 -0.000753 19 20 21 22 1 H -0.000127 0.014507 0.003364 -0.000028 2 C 0.107200 0.017689 0.000222 0.011330 3 H 0.002596 0.009360 -0.019875 -0.007405 4 H -0.011044 -0.006281 -0.003102 -0.000831 5 C -0.588909 -0.195565 0.025978 0.006949 6 C 0.208018 0.078319 0.153391 -0.038959 7 H 0.004236 -0.000550 0.010303 -0.010128 8 H 0.003781 0.009928 -0.032622 0.033645 9 C -0.000701 0.027770 -0.434500 0.056351 10 H 0.006605 -0.010390 -0.084295 0.067150 11 C -0.009697 -0.005063 0.101168 -0.043943 12 H -0.000995 0.000040 0.002924 -0.000466 13 H 0.000453 -0.000599 0.036036 -0.008467 14 H -0.001340 -0.000176 0.020560 -0.005332 15 C 0.086221 0.018510 -0.009466 -0.003267 16 H 0.015919 -0.003035 0.000055 -0.000759 17 H 0.004730 -0.000222 -0.000748 0.000236 18 H 0.030442 -0.003139 -0.001805 -0.000753 19 O 8.821124 -0.349260 0.009252 0.005870 20 O -0.349260 8.905970 -0.042598 -0.046888 21 O 0.009252 -0.042598 9.083857 0.072648 22 H 0.005870 -0.046888 0.072648 0.623032 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004026 -0.001320 0.004746 -0.003357 -0.011838 0.000635 2 C -0.001320 -0.042696 -0.012709 0.016220 0.006220 0.055156 3 H 0.004746 -0.012709 0.003644 0.000319 -0.017974 0.018481 4 H -0.003357 0.016220 0.000319 -0.003967 0.008521 -0.012271 5 C -0.011838 0.006220 -0.017974 0.008521 -0.103578 0.083359 6 C 0.000635 0.055156 0.018481 -0.012271 0.083359 -0.088149 7 H 0.001328 0.001960 0.003793 -0.002069 -0.036607 0.020427 8 H -0.000575 0.004045 -0.000769 0.000312 0.026658 -0.020939 9 C -0.000723 -0.004070 -0.003638 0.002045 0.024892 -0.016368 10 H -0.000270 0.000136 -0.002705 0.000869 0.005265 -0.007162 11 C 0.000232 0.000731 0.000661 -0.000302 -0.005601 0.004760 12 H -0.000022 -0.000380 -0.000125 0.000030 -0.000247 0.000601 13 H 0.000013 0.000231 0.000066 0.000020 0.001603 0.000350 14 H 0.000032 -0.000082 0.000039 -0.000063 -0.003056 0.000822 15 C 0.003496 0.001669 0.004890 -0.004727 -0.013058 -0.010382 16 H 0.001719 0.003924 0.001379 -0.001833 -0.013890 -0.000875 17 H -0.000280 0.001808 0.000643 -0.000671 0.001130 -0.004605 18 H -0.000378 -0.003048 -0.000664 0.000686 0.009282 0.004039 19 O 0.005432 -0.020849 0.006114 -0.001527 0.006013 -0.021911 20 O -0.003963 -0.007991 -0.009894 0.002249 0.041401 -0.005839 21 O 0.000069 -0.000540 0.000744 -0.000059 -0.002135 0.001270 22 H -0.000194 -0.001655 -0.002194 0.000474 0.002312 -0.001254 7 8 9 10 11 12 1 H 0.001328 -0.000575 -0.000723 -0.000270 0.000232 -0.000022 2 C 0.001960 0.004045 -0.004070 0.000136 0.000731 -0.000380 3 H 0.003793 -0.000769 -0.003638 -0.002705 0.000661 -0.000125 4 H -0.002069 0.000312 0.002045 0.000869 -0.000302 0.000030 5 C -0.036607 0.026658 0.024892 0.005265 -0.005601 -0.000247 6 C 0.020427 -0.020939 -0.016368 -0.007162 0.004760 0.000601 7 H 0.037249 -0.014795 -0.010268 -0.008943 0.006690 -0.002506 8 H -0.014795 0.009879 0.003636 0.002156 -0.001104 0.000817 9 C -0.010268 0.003636 -0.001921 0.006815 -0.005617 0.002549 10 H -0.008943 0.002156 0.006815 0.007511 -0.002364 0.000934 11 C 0.006690 -0.001104 -0.005617 -0.002364 0.001526 -0.001296 12 H -0.002506 0.000817 0.002549 0.000934 -0.001296 -0.000246 13 H 0.001086 -0.000394 -0.004058 -0.000335 0.001584 0.000700 14 H -0.000888 0.000383 0.003626 0.000407 -0.001409 -0.000461 15 C 0.007627 -0.008938 -0.002740 -0.000795 0.000888 0.000068 16 H 0.003554 -0.001697 -0.000613 -0.000083 0.000086 -0.000013 17 H -0.002154 -0.000566 0.000667 0.000019 0.000022 0.000036 18 H -0.005063 0.004261 0.000313 0.000108 -0.000114 0.000045 19 O -0.006236 0.006495 -0.000615 0.000866 -0.000568 0.000085 20 O 0.005308 -0.009046 -0.003089 -0.001326 0.001184 -0.000064 21 O 0.001032 -0.000209 0.003226 -0.002783 0.001258 -0.000337 22 H -0.002292 0.000832 0.002805 0.001749 -0.001108 0.000027 13 14 15 16 17 18 1 H 0.000013 0.000032 0.003496 0.001719 -0.000280 -0.000378 2 C 0.000231 -0.000082 0.001669 0.003924 0.001808 -0.003048 3 H 0.000066 0.000039 0.004890 0.001379 0.000643 -0.000664 4 H 0.000020 -0.000063 -0.004727 -0.001833 -0.000671 0.000686 5 C 0.001603 -0.003056 -0.013058 -0.013890 0.001130 0.009282 6 C 0.000350 0.000822 -0.010382 -0.000875 -0.004605 0.004039 7 H 0.001086 -0.000888 0.007627 0.003554 -0.002154 -0.005063 8 H -0.000394 0.000383 -0.008938 -0.001697 -0.000566 0.004261 9 C -0.004058 0.003626 -0.002740 -0.000613 0.000667 0.000313 10 H -0.000335 0.000407 -0.000795 -0.000083 0.000019 0.000108 11 C 0.001584 -0.001409 0.000888 0.000086 0.000022 -0.000114 12 H 0.000700 -0.000461 0.000068 -0.000013 0.000036 0.000045 13 H -0.001463 0.000708 -0.000105 0.000004 -0.000048 0.000000 14 H 0.000708 -0.000426 0.000339 0.000035 0.000063 -0.000075 15 C -0.000105 0.000339 0.022911 0.004371 0.001169 -0.009126 16 H 0.000004 0.000035 0.004371 0.006744 -0.000709 -0.005660 17 H -0.000048 0.000063 0.001169 -0.000709 -0.001239 0.004077 18 H 0.000000 -0.000075 -0.009126 -0.005660 0.004077 0.001005 19 O -0.000068 0.000075 0.010183 0.004509 0.000566 0.000239 20 O -0.000049 0.000280 0.000465 0.000062 -0.000095 -0.000336 21 O 0.000383 -0.000456 0.000260 0.000061 -0.000066 0.000020 22 H -0.000023 -0.000008 0.000242 -0.000013 0.000018 0.000124 19 20 21 22 1 H 0.005432 -0.003963 0.000069 -0.000194 2 C -0.020849 -0.007991 -0.000540 -0.001655 3 H 0.006114 -0.009894 0.000744 -0.002194 4 H -0.001527 0.002249 -0.000059 0.000474 5 C 0.006013 0.041401 -0.002135 0.002312 6 C -0.021911 -0.005839 0.001270 -0.001254 7 H -0.006236 0.005308 0.001032 -0.002292 8 H 0.006495 -0.009046 -0.000209 0.000832 9 C -0.000615 -0.003089 0.003226 0.002805 10 H 0.000866 -0.001326 -0.002783 0.001749 11 C -0.000568 0.001184 0.001258 -0.001108 12 H 0.000085 -0.000064 -0.000337 0.000027 13 H -0.000068 -0.000049 0.000383 -0.000023 14 H 0.000075 0.000280 -0.000456 -0.000008 15 C 0.010183 0.000465 0.000260 0.000242 16 H 0.004509 0.000062 0.000061 -0.000013 17 H 0.000566 -0.000095 -0.000066 0.000018 18 H 0.000239 -0.000336 0.000020 0.000124 19 O 0.503748 -0.175463 -0.000319 0.000729 20 O -0.175463 0.844423 0.000882 -0.003000 21 O -0.000319 0.000882 0.004464 -0.001635 22 H 0.000729 -0.003000 -0.001635 -0.000104 Mulliken charges and spin densities: 1 2 1 H 0.143241 -0.001191 2 C -1.320707 -0.003240 3 H 0.332045 -0.005153 4 H 0.325385 0.000898 5 C 2.061465 0.008673 6 C -0.903051 0.000146 7 H 0.334333 -0.001770 8 H 0.360942 0.000441 9 C 0.907739 -0.003146 10 H 0.209726 0.000071 11 C -1.211609 0.000137 12 H 0.246976 0.000198 13 H 0.271560 0.000205 14 H 0.253332 -0.000115 15 C -1.414779 0.008706 16 H 0.268955 0.001062 17 H 0.270754 -0.000217 18 H 0.227128 -0.000265 19 O -0.344374 0.317497 20 O -0.418329 0.676099 21 O -0.890747 0.005130 22 H 0.290015 -0.004166 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.520035 -0.008686 5 C 2.061465 0.008673 6 C -0.207776 -0.001183 9 C 1.117465 -0.003075 11 C -0.439742 0.000424 15 C -0.647941 0.009287 19 O -0.344374 0.317497 20 O -0.418329 0.676099 21 O -0.600732 0.000964 APT charges: 1 1 H 0.003422 2 C -0.043355 3 H 0.022071 4 H 0.020489 5 C 0.441439 6 C -0.039241 7 H -0.002714 8 H -0.007383 9 C 0.471483 10 H -0.080983 11 C 0.031490 12 H -0.009354 13 H -0.008481 14 H -0.009751 15 C -0.006638 16 H 0.001896 17 H 0.010221 18 H 0.006668 19 O -0.288097 20 O -0.180584 21 O -0.670377 22 H 0.337779 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.002627 5 C 0.441439 6 C -0.049338 9 C 0.390500 11 C 0.003904 15 C 0.012147 19 O -0.288097 20 O -0.180584 21 O -0.332598 Electronic spatial extent (au): = 1350.1146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5085 Y= -3.6763 Z= 0.8935 Tot= 4.0730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9190 YY= -59.0622 ZZ= -55.0542 XY= -0.6342 XZ= -1.5513 YZ= 1.0962 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2405 YY= -1.3838 ZZ= 2.6243 XY= -0.6342 XZ= -1.5513 YZ= 1.0962 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.0218 YYY= 4.8146 ZZZ= -3.6418 XYY= -3.5883 XXY= -8.0976 XXZ= 2.3398 XZZ= -2.0304 YZZ= 3.3710 YYZ= 2.0200 XYZ= -2.7180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1042.0648 YYYY= -451.0701 ZZZZ= -246.0469 XXXY= -11.7181 XXXZ= 2.2473 YYYX= 0.5108 YYYZ= -2.7011 ZZZX= 4.4071 ZZZY= -2.7750 XXYY= -270.8307 XXZZ= -217.0204 YYZZ= -118.6343 XXYZ= 1.3600 YYXZ= -0.5260 ZZXY= -0.1601 N-N= 5.122552902851D+02 E-N=-2.104382634493D+03 KE= 4.593310890452D+02 Exact polarizability: 96.059 2.269 90.307 -0.369 0.555 79.195 Approx polarizability: 92.885 2.840 100.740 1.216 -0.463 88.486 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.12380 -0.40100 -0.37486 2 C(13) 0.00356 3.99768 1.42647 1.33348 3 H(1) -0.00019 -0.84261 -0.30067 -0.28107 4 H(1) -0.00030 -1.33332 -0.47576 -0.44475 5 C(13) -0.00948 -10.65992 -3.80372 -3.55577 6 C(13) 0.00809 9.09436 3.24510 3.03355 7 H(1) -0.00018 -0.78279 -0.27932 -0.26111 8 H(1) -0.00032 -1.43648 -0.51257 -0.47916 9 C(13) -0.00021 -0.23277 -0.08306 -0.07765 10 H(1) 0.00010 0.45177 0.16120 0.15069 11 C(13) 0.00017 0.19367 0.06911 0.06460 12 H(1) 0.00003 0.15215 0.05429 0.05075 13 H(1) 0.00013 0.56069 0.20007 0.18703 14 H(1) -0.00001 -0.02488 -0.00888 -0.00830 15 C(13) -0.00110 -1.24012 -0.44251 -0.41366 16 H(1) -0.00006 -0.27889 -0.09952 -0.09303 17 H(1) -0.00046 -2.05874 -0.73461 -0.68672 18 H(1) -0.00007 -0.32072 -0.11444 -0.10698 19 O(17) 0.04236 -25.67701 -9.16220 -8.56493 20 O(17) 0.04130 -25.03683 -8.93376 -8.35139 21 O(17) -0.00006 0.03446 0.01230 0.01150 22 H(1) -0.00016 -0.69582 -0.24829 -0.23210 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003349 -0.002060 0.005410 2 Atom -0.014724 -0.006693 0.021417 3 Atom -0.006472 -0.002609 0.009081 4 Atom -0.003465 0.002219 0.001246 5 Atom -0.006399 0.010067 -0.003668 6 Atom 0.008395 0.003098 -0.011493 7 Atom -0.001098 0.004448 -0.003350 8 Atom 0.001512 0.002212 -0.003724 9 Atom 0.004147 -0.000496 -0.003651 10 Atom 0.001147 -0.000508 -0.000639 11 Atom 0.002225 -0.000483 -0.001741 12 Atom 0.000712 0.000304 -0.001015 13 Atom 0.001508 -0.000571 -0.000938 14 Atom 0.001696 -0.000484 -0.001212 15 Atom -0.004204 0.009215 -0.005011 16 Atom -0.000263 0.005066 -0.004803 17 Atom -0.002418 0.004652 -0.002234 18 Atom -0.003980 0.007148 -0.003167 19 Atom 0.035962 -0.792871 0.756909 20 Atom 0.037741 -1.371647 1.333907 21 Atom 0.011981 -0.014015 0.002033 22 Atom 0.025411 -0.015130 -0.010281 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002182 -0.004430 -0.005948 2 Atom 0.000731 0.006899 -0.002734 3 Atom -0.000807 0.005055 -0.007730 4 Atom -0.001270 0.001239 -0.004414 5 Atom -0.005145 0.002327 -0.007787 6 Atom -0.015726 -0.004313 0.002142 7 Atom -0.003396 0.000040 -0.000271 8 Atom -0.008138 -0.004620 0.004722 9 Atom -0.003825 0.001980 -0.001531 10 Atom -0.002683 0.002675 -0.001880 11 Atom -0.001711 0.000216 -0.000086 12 Atom -0.001473 0.000215 -0.000184 13 Atom -0.000983 0.000423 -0.000109 14 Atom -0.001589 -0.000638 0.000336 15 Atom 0.002748 -0.001335 -0.000607 16 Atom 0.006935 -0.000870 -0.001040 17 Atom 0.000969 -0.000284 -0.001047 18 Atom 0.002564 0.000747 0.003815 19 Atom -0.285029 -1.224934 0.303820 20 Atom -0.400272 -2.025008 0.514230 21 Atom -0.000943 0.021984 -0.002241 22 Atom -0.004516 0.014042 -0.001144 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -2.924 -1.043 -0.975 0.4844 0.6698 0.5628 1 H(1) Bbb -0.0050 -2.657 -0.948 -0.886 0.8076 -0.5897 0.0068 Bcc 0.0105 5.581 1.991 1.862 -0.3365 -0.4513 0.8265 Baa -0.0162 -2.168 -0.774 -0.723 0.9735 -0.1296 -0.1882 2 C(13) Bbb -0.0068 -0.907 -0.323 -0.302 0.1433 0.9878 0.0608 Bcc 0.0229 3.074 1.097 1.025 0.1780 -0.0861 0.9802 Baa -0.0086 -4.613 -1.646 -1.539 0.8062 -0.4225 -0.4141 3 H(1) Bbb -0.0054 -2.907 -1.037 -0.970 0.5441 0.8044 0.2387 Bcc 0.0141 7.520 2.683 2.508 0.2323 -0.4177 0.8784 Baa -0.0038 -2.020 -0.721 -0.674 0.9822 0.0842 -0.1680 4 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 0.0676 0.6757 0.7340 Bcc 0.0065 3.462 1.235 1.155 -0.1753 0.7323 -0.6580 Baa -0.0079 -1.058 -0.378 -0.353 0.9671 0.2296 -0.1097 5 C(13) Bbb -0.0072 -0.964 -0.344 -0.322 0.0053 0.4128 0.9108 Bcc 0.0151 2.022 0.721 0.674 -0.2544 0.8814 -0.3979 Baa -0.0127 -1.700 -0.606 -0.567 0.3643 0.2411 0.8995 6 C(13) Bbb -0.0097 -1.298 -0.463 -0.433 0.5390 0.7331 -0.4148 Bcc 0.0223 2.998 1.070 1.000 0.7595 -0.6359 -0.1371 Baa -0.0034 -1.797 -0.641 -0.599 0.0971 0.0766 0.9923 7 H(1) Bbb -0.0027 -1.440 -0.514 -0.480 0.8984 0.4223 -0.1205 Bcc 0.0061 3.237 1.155 1.080 -0.4283 0.9032 -0.0278 Baa -0.0064 -3.424 -1.222 -1.142 0.5470 0.0589 0.8350 8 H(1) Bbb -0.0063 -3.336 -1.190 -1.113 0.5365 0.7411 -0.4038 Bcc 0.0127 6.760 2.412 2.255 -0.6426 0.6688 0.3738 Baa -0.0043 -0.578 -0.206 -0.193 -0.0916 0.2906 0.9525 9 C(13) Bbb -0.0026 -0.345 -0.123 -0.115 0.5286 0.8248 -0.2008 Bcc 0.0069 0.924 0.330 0.308 0.8439 -0.4850 0.2291 Baa -0.0026 -1.375 -0.491 -0.459 -0.6750 -0.2420 0.6970 10 H(1) Bbb -0.0024 -1.302 -0.464 -0.434 0.2344 0.8254 0.5136 Bcc 0.0050 2.677 0.955 0.893 0.6996 -0.5101 0.5004 Baa -0.0018 -0.235 -0.084 -0.078 -0.0596 -0.0127 0.9981 11 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 0.4335 0.9004 0.0373 Bcc 0.0031 0.411 0.147 0.137 0.8992 -0.4349 0.0482 Baa -0.0010 -0.556 -0.198 -0.185 -0.0955 0.0315 0.9949 12 H(1) Bbb -0.0010 -0.522 -0.186 -0.174 0.6535 0.7559 0.0388 Bcc 0.0020 1.078 0.385 0.360 0.7509 -0.6539 0.0928 Baa -0.0010 -0.555 -0.198 -0.185 -0.3224 -0.4862 0.8122 13 H(1) Bbb -0.0009 -0.493 -0.176 -0.165 0.2232 0.7948 0.5644 Bcc 0.0020 1.048 0.374 0.350 0.9199 -0.3632 0.1477 Baa -0.0013 -0.718 -0.256 -0.240 0.1623 -0.0840 0.9832 14 H(1) Bbb -0.0013 -0.705 -0.251 -0.235 0.4658 0.8849 -0.0013 Bcc 0.0027 1.423 0.508 0.475 0.8699 -0.4582 -0.1827 Baa -0.0061 -0.819 -0.292 -0.273 0.6546 -0.0877 0.7509 15 C(13) Bbb -0.0037 -0.497 -0.177 -0.166 0.7297 -0.1861 -0.6579 Bcc 0.0098 1.316 0.469 0.439 0.1974 0.9786 -0.0579 Baa -0.0051 -2.729 -0.974 -0.910 0.7105 -0.4269 0.5594 16 H(1) Bbb -0.0048 -2.582 -0.921 -0.861 -0.4200 0.3805 0.8239 Bcc 0.0100 5.311 1.895 1.772 0.5646 0.8203 -0.0911 Baa -0.0026 -1.404 -0.501 -0.468 0.8620 -0.0421 0.5051 17 H(1) Bbb -0.0023 -1.234 -0.440 -0.412 -0.4886 0.1958 0.8502 Bcc 0.0049 2.638 0.941 0.880 0.1347 0.9797 -0.1483 Baa -0.0046 -2.445 -0.873 -0.816 0.8487 -0.3219 0.4196 18 H(1) Bbb -0.0044 -2.333 -0.833 -0.778 -0.4888 -0.1743 0.8548 Bcc 0.0090 4.779 1.705 1.594 0.2020 0.9306 0.3053 Baa -0.9172 66.367 23.681 22.138 0.6830 0.6193 0.3874 19 O(17) Bbb -0.8238 59.609 21.270 19.883 -0.4258 0.7684 -0.4777 Bcc 1.7410 -125.976 -44.951 -42.021 -0.5935 0.1613 0.7885 Baa -1.4806 107.132 38.227 35.735 0.4377 0.8860 0.1530 20 O(17) Bbb -1.4305 103.511 36.935 34.527 0.6842 -0.4386 0.5827 Bcc 2.9111 -210.643 -75.163 -70.263 -0.5834 0.1504 0.7981 Baa -0.0162 1.171 0.418 0.391 -0.5263 0.4894 0.6953 21 O(17) Bbb -0.0135 0.974 0.348 0.325 0.3396 0.8707 -0.3558 Bcc 0.0297 -2.146 -0.766 -0.716 0.7795 -0.0489 0.6245 Baa -0.0158 -8.445 -3.013 -2.817 0.2456 0.8617 -0.4441 22 H(1) Bbb -0.0149 -7.958 -2.840 -2.654 -0.2351 0.4974 0.8351 Bcc 0.0307 16.403 5.853 5.471 0.9404 -0.1007 0.3247 --------------------------------------------------------------------------------- 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 --- -13.1898 -7.8549 -0.0008 -0.0005 0.0006 6.2214 Low frequencies --- 38.3262 105.8971 157.1352 Diagonal vibrational polarizability: 9.6101112 6.7028174 53.7480375 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 -- 38.1318 105.8943 157.1336 Red. masses -- 4.9952 4.1075 3.7106 Frc consts -- 0.0043 0.0271 0.0540 IR Inten -- 2.4590 0.4718 3.1218 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.13 -0.04 -0.01 0.31 -0.10 -0.16 -0.11 0.01 2 6 -0.07 -0.09 0.00 -0.02 0.14 -0.03 -0.15 -0.11 0.07 3 1 -0.12 -0.08 0.06 0.08 0.07 -0.06 -0.15 -0.14 0.15 4 1 -0.06 -0.10 -0.03 -0.18 0.12 0.05 -0.20 -0.15 0.04 5 6 0.00 -0.02 0.00 0.03 -0.01 -0.01 -0.04 -0.03 0.07 6 6 0.01 -0.06 0.07 0.02 -0.17 0.08 -0.02 -0.07 0.16 7 1 0.02 -0.05 0.25 -0.01 -0.17 0.28 -0.01 -0.07 0.37 8 1 0.02 -0.23 0.02 0.04 -0.36 0.03 -0.03 -0.28 0.11 9 6 0.00 0.09 -0.02 0.02 -0.07 0.01 0.01 0.05 0.03 10 1 -0.03 0.35 0.03 0.12 -0.13 0.00 0.14 0.07 0.05 11 6 0.00 -0.05 0.17 0.05 0.10 -0.13 -0.01 0.12 -0.13 12 1 -0.03 -0.01 0.42 0.17 0.08 -0.24 0.10 0.12 -0.10 13 1 0.00 0.05 0.09 0.04 0.13 -0.14 0.03 0.20 -0.28 14 1 0.03 -0.31 0.14 -0.04 0.22 -0.12 -0.19 0.10 -0.15 15 6 0.00 0.03 -0.11 -0.04 0.04 0.04 -0.05 0.04 -0.09 16 1 -0.01 0.05 -0.16 -0.02 0.13 -0.01 -0.05 0.11 -0.22 17 1 -0.06 0.00 -0.13 -0.13 0.05 0.11 -0.19 0.02 -0.08 18 1 0.06 0.07 -0.11 -0.02 -0.05 0.05 0.09 0.06 -0.08 19 8 0.07 0.02 0.01 0.19 -0.03 -0.19 0.04 0.01 0.08 20 8 -0.06 0.03 0.25 -0.09 0.04 0.18 0.24 -0.05 -0.12 21 8 0.04 0.04 -0.37 -0.13 -0.05 0.05 -0.05 0.05 -0.03 22 1 0.07 0.10 -0.11 -0.16 -0.09 0.21 -0.08 0.00 -0.08 4 5 6 A A A Frequencies -- 194.5910 239.7940 244.7214 Red. masses -- 3.0321 1.0217 1.1062 Frc consts -- 0.0676 0.0346 0.0390 IR Inten -- 0.5829 0.0462 0.3733 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.08 0.11 0.01 0.25 -0.05 -0.04 0.17 -0.06 2 6 0.18 -0.08 -0.01 -0.01 0.01 0.00 -0.05 0.01 0.01 3 1 0.22 -0.10 -0.03 0.17 -0.13 0.05 0.05 -0.07 0.04 4 1 0.22 -0.11 -0.09 -0.25 -0.08 0.01 -0.21 -0.04 0.03 5 6 0.02 -0.03 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.01 -0.09 -0.09 0.01 0.00 0.01 -0.01 0.00 0.01 7 1 -0.02 -0.09 -0.07 0.02 0.00 -0.01 0.00 0.00 0.03 8 1 0.00 -0.09 -0.09 0.01 0.02 0.01 -0.02 -0.02 0.00 9 6 -0.07 -0.03 -0.03 0.01 0.00 0.01 0.01 0.01 -0.01 10 1 -0.14 -0.03 -0.04 0.02 0.00 0.01 0.00 0.03 -0.01 11 6 0.06 0.10 0.15 0.00 -0.01 0.00 0.01 0.02 0.01 12 1 0.12 0.09 0.10 0.09 0.04 0.22 -0.19 -0.07 -0.45 13 1 -0.07 0.15 0.34 0.02 0.16 -0.19 -0.02 -0.33 0.37 14 1 0.25 0.16 0.18 -0.12 -0.22 -0.05 0.25 0.46 0.10 15 6 -0.13 0.09 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 16 1 -0.06 0.15 0.23 0.02 -0.21 0.38 0.01 -0.12 0.17 17 1 -0.13 0.02 -0.09 0.28 -0.12 -0.36 0.13 -0.06 -0.13 18 1 -0.31 0.18 0.00 -0.30 0.35 -0.08 -0.13 0.12 -0.02 19 8 0.03 0.02 0.04 0.00 -0.01 -0.01 0.00 -0.01 0.00 20 8 0.09 0.01 -0.05 -0.01 -0.01 -0.01 0.02 -0.02 0.01 21 8 -0.17 -0.02 -0.04 0.00 0.00 0.01 0.03 0.01 -0.04 22 1 -0.21 -0.08 -0.08 0.00 0.00 -0.01 0.04 0.02 0.01 7 8 9 A A A Frequencies -- 274.5219 282.6887 306.9349 Red. masses -- 3.1584 1.2752 3.4265 Frc consts -- 0.1402 0.0600 0.1902 IR Inten -- 4.8145 0.5499 1.4179 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.30 -0.16 -0.03 -0.46 0.10 -0.01 0.11 -0.04 2 6 -0.06 0.04 -0.06 0.01 0.01 -0.01 0.01 0.12 0.01 3 1 0.11 -0.09 -0.04 -0.33 0.29 -0.13 -0.04 0.18 -0.06 4 1 -0.32 -0.03 0.00 0.48 0.21 0.00 0.03 0.19 0.12 5 6 -0.03 -0.04 -0.05 -0.02 -0.01 -0.01 0.04 0.03 0.02 6 6 -0.04 0.08 -0.13 -0.02 0.01 0.02 -0.01 -0.02 -0.01 7 1 0.05 0.08 -0.31 0.01 0.01 0.05 -0.06 -0.02 -0.07 8 1 -0.09 0.26 -0.08 0.00 -0.02 0.01 -0.01 0.03 0.00 9 6 -0.07 0.06 -0.05 -0.03 0.03 0.02 -0.07 -0.05 -0.01 10 1 -0.15 0.03 -0.07 -0.02 0.04 0.02 -0.07 -0.05 -0.01 11 6 -0.06 0.04 0.03 -0.06 -0.01 -0.02 -0.08 -0.05 0.00 12 1 -0.02 0.07 0.19 -0.12 -0.01 -0.06 -0.13 -0.06 -0.04 13 1 -0.08 0.15 -0.04 -0.03 -0.07 -0.02 -0.07 -0.11 0.03 14 1 -0.07 -0.12 0.00 -0.08 0.03 -0.01 -0.06 -0.02 0.00 15 6 -0.05 -0.10 0.11 -0.02 -0.01 0.01 0.24 -0.09 -0.07 16 1 -0.05 -0.03 0.01 0.00 -0.14 0.26 0.16 -0.37 -0.11 17 1 -0.09 0.01 0.34 0.15 -0.07 -0.19 0.46 -0.08 -0.12 18 1 -0.02 -0.37 0.15 -0.22 0.17 -0.03 0.36 -0.01 -0.07 19 8 0.07 -0.01 -0.04 0.05 -0.01 -0.06 0.01 0.07 0.09 20 8 0.20 -0.13 0.13 0.05 -0.03 0.03 0.10 0.04 0.03 21 8 0.01 0.06 0.01 0.01 0.03 0.02 -0.22 -0.05 -0.05 22 1 0.02 0.08 0.06 0.02 0.05 0.06 -0.27 -0.15 -0.12 10 11 12 A A A Frequencies -- 321.3736 360.5495 412.9153 Red. masses -- 2.3630 2.7107 2.2773 Frc consts -- 0.1438 0.2076 0.2288 IR Inten -- 0.7171 3.1098 1.4538 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.15 0.10 0.20 0.39 0.06 -0.07 0.01 0.04 2 6 0.14 -0.10 0.02 0.14 0.17 -0.04 -0.04 0.03 0.13 3 1 0.39 -0.31 0.11 0.28 0.18 -0.34 -0.10 0.09 0.12 4 1 -0.08 -0.27 -0.13 0.11 0.26 0.12 -0.04 0.09 0.22 5 6 0.03 0.00 0.00 -0.03 -0.06 -0.02 0.05 -0.04 0.12 6 6 0.00 0.02 0.05 -0.01 -0.03 0.04 0.02 0.09 -0.05 7 1 0.04 0.02 0.15 0.02 -0.03 0.18 0.07 0.08 -0.49 8 1 0.04 -0.07 0.03 0.02 -0.16 0.01 -0.09 0.51 0.06 9 6 -0.05 0.09 0.05 0.00 0.04 0.02 0.01 -0.01 -0.01 10 1 -0.03 0.11 0.05 0.02 0.05 0.03 0.00 -0.01 -0.01 11 6 -0.18 -0.08 -0.02 -0.02 0.01 0.00 0.00 -0.02 0.00 12 1 -0.43 -0.09 -0.09 -0.05 0.01 -0.02 -0.05 -0.03 -0.01 13 1 -0.05 -0.33 -0.04 0.00 -0.02 -0.01 0.02 -0.06 0.01 14 1 -0.21 -0.05 -0.02 -0.04 0.03 0.00 0.01 -0.03 0.00 15 6 0.03 0.01 0.00 -0.06 0.02 -0.16 -0.01 0.12 -0.05 16 1 0.03 0.06 -0.09 -0.06 0.10 -0.29 0.01 0.27 -0.15 17 1 -0.04 0.03 0.07 -0.22 -0.06 -0.24 -0.22 0.01 -0.17 18 1 0.10 -0.06 0.01 0.08 0.14 -0.17 0.10 0.28 -0.06 19 8 0.08 -0.03 -0.07 -0.10 -0.06 0.08 0.10 -0.13 -0.02 20 8 -0.02 0.02 -0.03 0.02 -0.14 0.06 -0.04 -0.07 -0.02 21 8 -0.04 0.09 0.03 0.04 0.04 0.03 -0.06 0.00 -0.04 22 1 -0.03 0.10 0.03 0.05 0.03 -0.09 -0.08 -0.04 0.03 13 14 15 A A A Frequencies -- 454.0705 484.6036 525.0510 Red. masses -- 2.5131 2.4526 3.2061 Frc consts -- 0.3053 0.3393 0.5207 IR Inten -- 14.7343 0.4382 1.9038 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.05 -0.27 0.04 0.00 -0.06 0.11 -0.05 0.39 2 6 -0.08 0.01 -0.08 0.02 -0.01 -0.10 0.03 -0.01 0.07 3 1 -0.20 0.08 -0.06 0.05 -0.03 -0.11 0.18 -0.13 0.11 4 1 -0.10 0.07 0.04 0.03 -0.03 -0.14 0.15 -0.14 -0.22 5 6 0.08 -0.03 -0.05 0.00 0.00 -0.07 -0.16 0.11 0.02 6 6 0.12 -0.02 -0.03 0.09 0.08 0.09 -0.07 0.11 0.09 7 1 0.13 -0.02 0.10 0.04 0.06 -0.29 -0.15 0.10 0.08 8 1 0.12 -0.15 -0.06 0.31 0.45 0.20 -0.09 0.09 0.08 9 6 0.11 0.07 -0.05 0.06 -0.03 0.23 0.11 0.00 -0.05 10 1 0.11 0.03 -0.05 0.15 0.09 0.26 0.23 -0.03 -0.04 11 6 0.05 -0.14 -0.02 -0.02 0.02 -0.02 0.17 -0.09 -0.01 12 1 -0.25 -0.12 0.06 0.05 -0.02 -0.21 0.06 -0.08 0.08 13 1 0.17 -0.36 -0.02 0.10 -0.04 -0.18 0.15 -0.14 0.08 14 1 0.13 -0.27 -0.04 -0.30 0.20 -0.02 0.33 -0.19 -0.01 15 6 -0.04 0.04 0.05 -0.05 0.00 0.03 -0.01 -0.02 -0.02 16 1 0.03 0.20 0.17 -0.01 0.07 0.11 -0.08 -0.20 -0.11 17 1 -0.12 0.04 0.07 -0.05 0.03 0.09 0.11 0.01 -0.02 18 1 -0.21 -0.02 0.04 -0.16 -0.09 0.03 0.11 0.00 -0.01 19 8 -0.03 -0.01 0.08 -0.05 0.03 0.00 -0.06 0.03 -0.16 20 8 -0.01 -0.01 0.02 0.02 -0.03 0.02 0.05 -0.09 0.06 21 8 -0.11 0.11 0.06 -0.06 -0.07 -0.10 -0.10 0.04 0.01 22 1 -0.22 -0.10 -0.32 -0.09 -0.13 -0.08 -0.19 -0.17 -0.18 16 17 18 A A A Frequencies -- 545.9406 567.1220 765.1721 Red. masses -- 1.1754 2.9340 4.6889 Frc consts -- 0.2064 0.5560 1.6175 IR Inten -- 62.0455 15.1935 3.0486 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 -0.04 -0.06 -0.16 -0.11 -0.04 -0.02 0.14 2 6 0.00 0.01 -0.02 -0.02 -0.01 -0.03 0.00 0.02 0.25 3 1 -0.02 0.00 0.05 -0.10 -0.06 0.24 -0.07 0.03 0.35 4 1 -0.01 -0.01 -0.04 -0.04 -0.13 -0.21 -0.08 0.02 0.33 5 6 0.01 0.04 -0.02 0.07 0.17 -0.05 0.06 -0.09 0.03 6 6 0.01 0.00 0.00 0.00 0.01 -0.02 0.18 -0.16 -0.16 7 1 -0.02 0.00 0.08 -0.12 0.01 0.27 0.22 -0.16 -0.14 8 1 0.04 -0.06 -0.02 0.07 -0.26 -0.09 0.23 -0.14 -0.15 9 6 0.02 0.01 -0.01 -0.06 -0.03 -0.01 0.02 0.01 0.04 10 1 0.03 0.00 -0.01 -0.14 -0.04 -0.02 -0.15 0.05 0.03 11 6 0.01 -0.02 0.00 -0.06 0.04 0.01 -0.05 0.03 0.03 12 1 -0.05 -0.01 0.04 0.06 0.04 -0.02 -0.13 0.01 -0.07 13 1 0.03 -0.05 0.00 -0.11 0.14 0.00 0.11 -0.09 -0.15 14 1 0.03 -0.08 -0.01 -0.10 0.10 0.01 -0.28 0.07 0.01 15 6 0.02 0.04 0.01 0.15 0.20 0.07 0.01 -0.02 0.00 16 1 0.03 0.05 0.02 0.16 0.23 0.10 0.03 0.09 -0.05 17 1 0.02 0.04 0.02 0.15 0.22 0.09 -0.17 -0.12 -0.11 18 1 0.01 0.03 0.01 0.10 0.18 0.07 0.03 0.10 -0.01 19 8 -0.05 -0.01 0.01 -0.07 -0.08 -0.03 -0.21 0.18 -0.20 20 8 0.01 -0.04 -0.02 0.00 -0.17 0.05 0.05 -0.03 0.04 21 8 -0.03 0.00 -0.03 0.02 -0.05 0.01 0.02 0.02 0.00 22 1 -0.01 0.06 0.97 0.03 -0.05 -0.46 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 827.7867 845.0113 915.7975 Red. masses -- 2.8747 2.4245 1.7589 Frc consts -- 1.1606 1.0200 0.8692 IR Inten -- 4.5505 1.2106 4.5042 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.04 0.21 -0.01 0.03 -0.10 0.01 -0.03 0.19 2 6 -0.01 0.07 0.14 0.02 -0.01 0.06 -0.03 0.03 0.00 3 1 -0.03 0.01 0.34 -0.05 0.05 0.05 0.05 -0.05 0.06 4 1 0.00 -0.04 -0.06 -0.05 0.05 0.21 0.06 -0.04 -0.19 5 6 -0.06 0.19 -0.10 0.08 -0.03 -0.01 -0.02 0.04 -0.01 6 6 0.09 0.01 -0.15 0.07 0.25 0.05 0.10 -0.09 0.06 7 1 -0.04 0.01 0.17 0.10 0.26 0.55 0.14 -0.09 -0.25 8 1 0.29 -0.23 -0.20 0.12 -0.24 -0.08 0.14 0.22 0.14 9 6 0.02 0.00 0.06 -0.01 0.02 -0.07 0.06 0.01 -0.08 10 1 -0.15 0.02 0.04 0.00 -0.16 -0.09 0.32 -0.09 -0.07 11 6 0.01 0.00 0.02 -0.05 0.02 -0.02 -0.12 0.10 -0.03 12 1 0.00 -0.03 -0.10 -0.02 0.04 0.10 -0.40 0.16 0.30 13 1 0.16 -0.07 -0.17 -0.20 0.11 0.15 -0.24 0.01 0.26 14 1 -0.24 0.08 0.01 0.15 -0.03 0.00 0.28 -0.18 -0.02 15 6 -0.13 -0.06 -0.08 -0.04 -0.09 -0.04 -0.03 0.01 -0.02 16 1 -0.21 -0.34 -0.08 0.06 0.18 0.08 -0.06 -0.11 -0.01 17 1 0.17 0.09 0.08 -0.26 -0.15 -0.05 0.09 0.07 0.05 18 1 -0.11 -0.28 -0.05 -0.23 -0.08 -0.05 -0.01 -0.07 0.00 19 8 0.09 -0.10 0.09 -0.01 0.02 -0.03 0.00 -0.01 0.02 20 8 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 21 8 -0.01 -0.01 -0.01 -0.03 -0.14 -0.01 0.02 -0.06 0.01 22 1 -0.02 -0.04 -0.02 -0.02 -0.12 0.02 0.03 -0.04 -0.03 22 23 24 A A A Frequencies -- 954.2347 970.2581 1009.0317 Red. masses -- 1.4121 1.8610 1.7040 Frc consts -- 0.7575 1.0322 1.0222 IR Inten -- 0.8507 6.3504 3.2324 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.23 0.22 0.03 0.10 0.11 0.05 0.07 0.36 2 6 -0.04 -0.08 0.08 -0.04 -0.05 -0.05 -0.08 -0.01 -0.05 3 1 0.07 0.04 -0.41 0.08 -0.02 -0.33 0.16 -0.08 -0.30 4 1 0.06 0.16 0.41 0.06 0.05 0.03 0.14 0.00 -0.19 5 6 -0.03 -0.03 -0.07 -0.07 -0.04 0.05 -0.08 -0.03 0.05 6 6 0.00 0.00 0.01 -0.01 0.04 -0.08 0.15 0.03 -0.03 7 1 0.02 0.00 -0.01 0.03 0.04 0.14 0.33 0.05 0.13 8 1 0.05 0.01 0.01 -0.18 -0.16 -0.14 0.19 -0.07 -0.05 9 6 -0.01 -0.01 0.00 0.08 0.08 0.01 -0.04 -0.02 -0.03 10 1 0.03 0.00 0.01 -0.08 -0.04 -0.02 -0.13 -0.01 -0.04 11 6 0.00 -0.01 -0.01 0.03 0.11 0.05 -0.03 -0.08 0.00 12 1 0.05 -0.01 0.00 -0.47 0.11 0.06 0.36 -0.10 -0.12 13 1 -0.05 0.03 0.03 0.38 -0.30 -0.20 -0.21 0.21 0.05 14 1 0.05 0.00 0.00 -0.25 -0.09 -0.01 0.00 0.16 0.03 15 6 0.05 0.09 -0.06 0.01 0.05 0.05 -0.01 0.04 0.07 16 1 0.11 0.05 0.25 -0.04 -0.07 -0.07 -0.09 -0.10 -0.14 17 1 0.25 0.31 0.28 0.08 0.03 -0.02 0.04 -0.03 -0.08 18 1 -0.24 -0.32 -0.03 0.20 0.14 0.05 0.26 0.21 0.07 19 8 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.01 20 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 21 8 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.01 0.03 0.00 22 1 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.03 -0.01 0.04 25 26 27 A A A Frequencies -- 1031.3702 1085.0547 1103.8217 Red. masses -- 1.2879 2.2553 1.7029 Frc consts -- 0.8071 1.5644 1.2225 IR Inten -- 0.3757 27.1132 7.3392 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.01 0.47 0.01 0.09 0.01 0.01 0.07 0.12 2 6 -0.08 0.06 0.00 -0.02 -0.05 0.00 -0.03 -0.02 0.03 3 1 0.17 -0.11 0.01 0.01 0.02 -0.21 0.02 0.01 -0.12 4 1 0.15 -0.07 -0.37 0.02 0.06 0.15 0.02 0.03 0.09 5 6 0.01 0.00 -0.01 -0.02 0.04 0.00 -0.04 0.02 -0.06 6 6 -0.01 -0.01 0.00 -0.05 0.02 -0.08 -0.03 -0.01 -0.07 7 1 -0.02 -0.01 -0.04 -0.45 -0.01 0.04 -0.15 -0.01 0.05 8 1 -0.15 0.01 0.00 0.04 -0.17 -0.13 0.43 -0.05 -0.05 9 6 -0.01 0.00 -0.02 0.20 -0.13 0.02 -0.10 0.00 0.13 10 1 -0.10 0.01 -0.03 0.35 -0.12 0.03 0.12 -0.04 0.14 11 6 0.02 0.01 0.03 -0.13 0.02 0.05 0.05 0.03 -0.11 12 1 -0.03 -0.01 -0.05 -0.02 0.03 0.06 -0.12 0.07 0.19 13 1 0.11 -0.05 -0.09 -0.24 0.17 0.11 -0.01 -0.13 0.14 14 1 -0.13 0.03 0.01 -0.15 0.15 0.07 0.43 -0.27 -0.10 15 6 0.08 -0.06 -0.03 0.03 -0.04 0.03 0.05 -0.04 0.07 16 1 0.26 0.40 0.20 0.06 0.13 -0.03 0.07 0.18 -0.08 17 1 -0.29 -0.12 0.01 -0.18 -0.15 -0.09 -0.21 -0.19 -0.14 18 1 -0.31 -0.05 -0.07 0.01 0.15 0.00 0.09 0.26 0.03 19 8 0.01 -0.01 0.02 0.02 -0.01 0.00 0.01 -0.02 0.01 20 8 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 21 8 0.00 0.00 0.00 0.02 0.10 -0.02 0.00 0.00 -0.01 22 1 0.01 0.01 0.01 -0.20 -0.33 0.04 0.11 0.23 -0.06 28 29 30 A A A Frequencies -- 1161.3269 1194.9458 1245.7534 Red. masses -- 2.2016 2.5508 2.5237 Frc consts -- 1.7494 2.1459 2.3076 IR Inten -- 7.5814 55.4899 23.5896 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.17 -0.11 0.01 0.10 -0.08 0.03 0.20 0.12 2 6 0.01 -0.10 -0.01 0.02 -0.04 0.04 -0.07 -0.07 -0.04 3 1 -0.05 0.07 -0.30 -0.09 0.07 -0.02 0.11 -0.05 -0.37 4 1 0.01 0.10 0.30 -0.04 0.06 0.23 0.20 0.08 0.02 5 6 -0.01 0.16 0.00 -0.07 0.08 -0.12 0.20 0.16 0.14 6 6 0.09 -0.01 0.11 -0.04 -0.08 0.01 0.04 -0.04 -0.05 7 1 -0.18 -0.04 -0.09 0.08 -0.06 -0.18 -0.34 -0.07 -0.06 8 1 0.25 0.20 0.18 0.02 0.11 0.05 -0.44 -0.03 -0.07 9 6 -0.08 -0.10 -0.15 0.06 0.23 -0.06 0.00 0.08 0.08 10 1 -0.27 -0.05 -0.16 0.16 0.52 0.02 -0.04 0.16 0.10 11 6 0.04 0.04 0.06 -0.03 -0.08 0.02 -0.01 -0.03 -0.05 12 1 -0.19 0.01 -0.11 0.31 -0.10 -0.12 0.12 -0.01 0.07 13 1 0.25 -0.12 -0.17 -0.13 0.21 -0.05 -0.13 0.06 0.08 14 1 -0.28 -0.03 0.01 -0.02 0.23 0.06 0.20 0.00 -0.02 15 6 -0.01 -0.06 0.03 0.04 -0.04 0.05 -0.06 -0.04 -0.03 16 1 -0.01 0.05 -0.09 0.07 0.18 -0.09 -0.13 -0.23 -0.06 17 1 -0.20 -0.17 -0.10 -0.17 -0.16 -0.11 -0.08 -0.06 -0.05 18 1 -0.02 0.12 0.00 0.03 0.22 0.01 -0.12 -0.19 -0.02 19 8 -0.01 -0.01 -0.01 0.00 -0.04 0.01 -0.01 0.05 -0.02 20 8 0.01 0.00 0.01 0.01 0.03 0.01 -0.02 -0.06 0.00 21 8 0.00 0.04 0.01 -0.02 -0.12 0.05 -0.01 -0.04 0.01 22 1 0.08 0.19 -0.03 -0.02 -0.14 0.03 0.07 0.14 -0.01 31 32 33 A A A Frequencies -- 1266.3787 1288.0536 1309.3878 Red. masses -- 2.6422 2.2111 2.7150 Frc consts -- 2.4966 2.1614 2.7425 IR Inten -- 12.1865 3.7522 4.0458 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.03 0.42 -0.03 -0.08 -0.11 0.04 0.06 0.05 2 6 -0.09 0.03 0.05 0.01 0.02 -0.02 0.02 -0.02 0.02 3 1 0.16 -0.14 0.04 0.02 0.00 0.00 -0.09 0.04 0.07 4 1 0.17 0.07 -0.02 -0.04 -0.05 -0.11 -0.05 0.05 0.18 5 6 0.22 -0.11 -0.20 -0.06 -0.04 0.12 -0.04 0.06 -0.13 6 6 -0.09 0.04 0.06 -0.01 0.00 -0.04 0.01 -0.02 0.04 7 1 -0.35 0.02 -0.04 -0.37 -0.02 0.01 0.51 0.02 -0.05 8 1 0.20 0.01 0.07 0.69 0.01 0.00 -0.50 -0.01 0.01 9 6 -0.01 -0.01 -0.07 -0.01 0.03 -0.07 0.02 -0.01 0.05 10 1 0.13 0.11 -0.03 0.25 0.33 0.02 -0.25 -0.36 -0.05 11 6 0.02 0.00 0.04 0.00 -0.01 0.03 -0.01 0.01 -0.02 12 1 -0.04 -0.02 -0.08 0.00 -0.03 -0.08 0.02 0.02 0.07 13 1 0.07 0.02 -0.08 0.03 0.05 -0.08 -0.02 -0.05 0.06 14 1 -0.13 0.04 0.03 -0.06 0.05 0.03 0.04 -0.02 -0.02 15 6 -0.08 0.03 0.08 0.03 0.00 -0.04 0.02 -0.03 0.05 16 1 -0.19 -0.19 -0.22 0.06 0.00 0.13 0.01 0.10 -0.13 17 1 0.21 -0.05 -0.20 -0.06 0.04 0.10 -0.06 -0.12 -0.10 18 1 0.35 0.09 0.10 -0.09 -0.08 -0.03 0.00 0.14 0.02 19 8 0.01 0.04 0.02 0.09 0.15 0.03 0.12 0.18 0.06 20 8 -0.02 -0.03 -0.01 -0.08 -0.13 -0.04 -0.11 -0.17 -0.05 21 8 0.00 0.00 0.01 -0.01 -0.03 0.02 0.01 0.02 -0.02 22 1 0.02 0.05 0.00 0.06 0.12 0.00 -0.07 -0.14 0.01 34 35 36 A A A Frequencies -- 1342.3686 1374.4899 1399.7986 Red. masses -- 1.1070 1.3879 1.2437 Frc consts -- 1.1753 1.5448 1.4358 IR Inten -- 35.2943 10.4192 4.8275 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.00 -0.07 -0.02 0.11 -0.06 -0.01 0.02 -0.05 2 6 -0.01 0.00 0.01 -0.03 -0.02 0.01 0.00 0.00 0.02 3 1 0.03 -0.01 -0.06 0.05 -0.02 -0.12 -0.02 0.04 -0.04 4 1 0.04 0.00 -0.01 0.14 0.01 -0.07 -0.01 -0.04 -0.05 5 6 0.01 0.03 0.01 0.07 0.06 0.05 -0.01 0.00 -0.02 6 6 -0.03 0.00 -0.03 -0.12 -0.02 -0.03 0.03 0.03 -0.01 7 1 0.28 0.02 0.03 0.63 0.05 0.11 0.22 0.04 -0.04 8 1 -0.05 -0.03 -0.03 0.34 0.08 0.03 -0.29 -0.16 -0.08 9 6 -0.02 0.02 0.00 -0.03 -0.03 -0.01 -0.03 -0.11 -0.01 10 1 0.66 -0.43 -0.02 0.08 0.18 0.05 0.26 0.68 0.18 11 6 0.00 -0.02 0.06 -0.01 0.04 0.01 0.06 0.00 -0.02 12 1 0.04 -0.05 -0.09 0.09 0.01 -0.07 -0.27 0.02 0.08 13 1 0.06 0.03 -0.09 0.12 -0.15 -0.05 -0.13 0.09 0.20 14 1 -0.15 0.09 0.05 0.08 -0.14 -0.01 -0.25 0.01 -0.05 15 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 16 1 -0.01 -0.01 -0.03 -0.02 -0.03 -0.02 -0.01 0.01 -0.06 17 1 -0.02 -0.02 -0.02 -0.03 -0.03 -0.04 0.01 -0.02 -0.03 18 1 -0.03 -0.01 0.00 -0.04 -0.08 0.00 -0.03 0.00 0.01 19 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.03 0.00 -0.01 0.03 0.02 0.00 -0.01 0.00 0.02 22 1 0.19 0.43 -0.06 -0.20 -0.44 0.05 0.06 0.13 -0.01 37 38 39 A A A Frequencies -- 1412.1829 1418.7233 1428.6905 Red. masses -- 1.2802 1.3150 1.2426 Frc consts -- 1.5042 1.5595 1.4944 IR Inten -- 12.2850 20.9599 15.7096 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.00 -0.36 -0.02 -0.02 -0.06 -0.09 0.07 -0.29 2 6 0.00 0.01 0.11 0.01 0.01 0.03 -0.01 0.00 0.08 3 1 0.07 0.16 -0.41 -0.02 0.05 -0.05 0.04 0.11 -0.30 4 1 0.04 -0.26 -0.40 -0.05 -0.07 -0.07 0.10 -0.18 -0.31 5 6 -0.01 -0.02 -0.03 -0.03 -0.02 -0.03 0.02 0.01 0.00 6 6 -0.01 0.00 0.02 0.07 0.02 0.01 0.00 0.01 0.01 7 1 -0.04 -0.01 -0.04 -0.16 0.00 -0.06 -0.01 0.00 -0.11 8 1 0.06 -0.01 0.02 -0.27 -0.10 -0.05 -0.01 -0.11 -0.02 9 6 0.02 0.02 0.00 -0.03 -0.04 -0.01 0.02 0.00 0.00 10 1 -0.18 -0.13 -0.05 0.22 0.21 0.06 -0.08 0.00 -0.01 11 6 0.02 -0.02 -0.01 -0.10 0.06 0.05 -0.02 0.00 0.00 12 1 -0.08 0.00 0.08 0.43 -0.01 -0.27 0.07 0.01 0.01 13 1 -0.06 0.07 0.04 0.26 -0.31 -0.22 0.02 -0.04 -0.02 14 1 -0.05 0.09 0.00 0.36 -0.33 0.03 0.06 -0.01 0.01 15 6 0.05 0.06 0.03 0.02 0.03 0.02 -0.07 -0.08 -0.03 16 1 -0.08 -0.26 -0.13 -0.03 -0.08 -0.07 0.10 0.40 0.10 17 1 -0.23 -0.14 -0.22 -0.06 -0.04 -0.07 0.38 0.17 0.24 18 1 -0.19 -0.25 0.05 -0.07 -0.06 0.02 0.26 0.33 -0.05 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.03 0.07 0.00 40 41 42 A A A Frequencies -- 1460.5729 1466.1880 1487.6553 Red. masses -- 1.1386 1.3434 1.0698 Frc consts -- 1.4311 1.7015 1.3950 IR Inten -- 7.1652 35.8610 6.0827 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.03 -0.06 0.03 -0.11 0.14 -0.07 0.19 -0.28 2 6 0.00 0.01 0.03 0.01 0.01 -0.01 -0.03 -0.01 0.01 3 1 0.02 0.04 -0.09 -0.04 0.07 -0.08 0.14 -0.20 0.22 4 1 -0.03 -0.06 -0.06 -0.20 -0.07 0.02 0.45 0.17 -0.02 5 6 -0.01 -0.01 -0.02 0.01 0.01 0.00 -0.01 -0.02 -0.03 6 6 0.04 -0.04 -0.05 -0.05 -0.02 -0.03 0.00 0.00 -0.01 7 1 -0.17 -0.03 0.59 0.18 0.01 0.34 -0.01 0.00 0.15 8 1 -0.21 0.59 0.12 0.06 0.31 0.07 -0.05 0.14 0.03 9 6 -0.05 0.01 0.00 0.12 -0.06 -0.01 0.02 -0.02 -0.01 10 1 0.16 -0.01 0.02 -0.28 0.20 0.00 -0.05 0.06 0.00 11 6 0.03 0.00 0.01 -0.06 0.01 -0.01 -0.02 0.00 -0.01 12 1 -0.08 -0.03 -0.17 0.20 0.05 0.19 0.12 0.04 0.16 13 1 -0.06 0.10 0.07 0.05 -0.20 -0.01 0.04 -0.15 0.04 14 1 -0.09 -0.15 -0.03 0.08 0.12 0.02 -0.03 0.10 0.00 15 6 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.03 0.00 -0.01 16 1 0.03 0.09 0.04 0.02 0.08 0.03 -0.05 -0.29 0.01 17 1 0.07 0.00 -0.02 0.06 -0.05 -0.14 -0.26 0.11 0.33 18 1 0.08 0.01 0.01 0.06 -0.14 0.03 -0.08 0.32 -0.06 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 0.01 0.00 -0.05 -0.01 0.01 -0.01 0.00 0.00 22 1 -0.08 -0.19 0.01 0.22 0.51 -0.05 0.05 0.11 -0.02 43 44 45 A A A Frequencies -- 1494.7323 1495.9879 1502.6832 Red. masses -- 1.1140 1.0490 1.0600 Frc consts -- 1.4664 1.3832 1.4102 IR Inten -- 6.1702 1.8687 11.5091 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.12 -0.01 0.08 0.42 0.02 -0.05 0.21 -0.25 2 6 0.00 0.01 0.00 0.01 -0.03 0.00 -0.02 -0.01 -0.01 3 1 0.08 -0.03 -0.05 -0.32 0.14 0.15 0.09 -0.18 0.25 4 1 -0.06 0.00 0.04 0.15 -0.05 -0.15 0.41 0.18 0.01 5 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 -0.01 0.02 6 6 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.11 -0.01 0.02 -0.02 0.00 -0.02 -0.03 0.00 0.01 8 1 -0.05 0.03 0.00 -0.03 -0.02 -0.01 0.01 0.00 0.00 9 6 -0.07 0.01 -0.02 -0.02 0.00 0.00 0.02 0.00 0.00 10 1 0.21 -0.01 0.00 0.07 -0.02 0.00 -0.08 0.01 0.00 11 6 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.19 0.10 0.57 0.03 0.02 0.11 -0.05 -0.01 -0.08 13 1 0.18 -0.35 -0.02 0.04 -0.06 -0.02 -0.02 0.07 -0.04 14 1 -0.08 0.48 0.04 -0.01 0.10 0.01 0.06 -0.05 0.00 15 6 -0.01 0.00 0.01 -0.02 0.03 -0.02 -0.01 0.01 0.03 16 1 0.00 0.13 -0.12 0.08 -0.04 0.48 0.04 0.34 -0.22 17 1 0.16 -0.02 -0.10 -0.18 -0.10 -0.17 0.35 -0.11 -0.35 18 1 -0.07 -0.08 0.01 0.45 -0.23 0.06 -0.12 -0.32 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.10 -0.22 0.03 -0.01 -0.02 0.00 0.03 0.07 -0.01 46 47 48 A A A Frequencies -- 1507.5281 1522.0667 2985.9741 Red. masses -- 1.0513 1.0553 1.0821 Frc consts -- 1.4077 1.4405 5.6846 IR Inten -- 4.3200 10.8782 43.5581 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 -0.01 -0.15 -0.43 -0.20 0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 3 1 0.04 -0.03 0.00 0.47 -0.27 -0.11 -0.02 -0.02 -0.01 4 1 0.00 0.02 0.02 0.02 0.15 0.21 -0.01 0.02 -0.01 5 6 0.00 0.00 0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 7 1 -0.04 -0.01 -0.08 0.05 0.00 -0.05 -0.01 0.02 0.00 8 1 0.07 -0.05 -0.01 -0.06 -0.05 -0.01 0.01 0.02 -0.07 9 6 0.01 0.04 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.08 10 1 -0.01 -0.08 -0.04 -0.03 0.04 0.01 -0.10 -0.19 0.97 11 6 0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.38 0.01 -0.07 -0.04 0.00 -0.02 0.01 0.04 -0.01 13 1 -0.14 -0.33 0.56 0.00 0.04 -0.05 -0.02 -0.02 -0.01 14 1 -0.50 -0.32 -0.12 0.06 0.00 0.01 0.00 0.01 -0.06 15 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 16 1 0.01 0.04 0.03 0.07 -0.01 0.38 0.00 0.00 0.00 17 1 0.02 -0.02 -0.06 -0.15 -0.08 -0.12 0.00 0.00 0.00 18 1 0.04 -0.07 0.01 0.36 -0.14 0.04 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 49 50 51 A A A Frequencies -- 3048.9796 3052.6616 3059.9119 Red. masses -- 1.0487 1.0468 1.0356 Frc consts -- 5.7439 5.7475 5.7127 IR Inten -- 4.2387 27.5135 13.1946 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.00 0.01 -0.03 0.00 0.01 -0.22 0.04 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 3 1 0.01 0.02 0.01 0.01 0.01 0.00 0.10 0.14 0.05 4 1 0.01 -0.02 0.01 0.01 -0.02 0.01 0.08 -0.19 0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 -0.04 0.01 -0.03 -0.04 0.00 0.00 -0.01 7 1 -0.04 0.50 -0.02 -0.04 0.45 -0.02 -0.01 0.08 0.00 8 1 -0.03 -0.14 0.48 -0.03 -0.14 0.46 -0.01 -0.03 0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.03 0.00 -0.01 0.03 0.00 0.00 0.02 11 6 -0.02 0.02 0.02 0.03 -0.02 -0.02 0.00 0.00 0.00 12 1 -0.01 -0.41 0.08 0.01 0.42 -0.08 0.00 0.03 -0.01 13 1 0.25 0.14 0.15 -0.28 -0.15 -0.17 -0.02 -0.01 -0.01 14 1 0.04 0.07 -0.44 -0.04 -0.07 0.46 0.00 0.00 0.03 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.03 -0.02 16 1 -0.04 0.01 0.01 -0.07 0.02 0.02 0.49 -0.15 -0.12 17 1 0.01 -0.05 0.03 0.02 -0.08 0.04 -0.10 0.43 -0.23 18 1 0.01 -0.01 -0.05 0.01 -0.01 -0.09 -0.05 0.07 0.55 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3064.1347 3098.2891 3126.6954 Red. masses -- 1.0363 1.1026 1.1024 Frc consts -- 5.7324 6.2358 6.3501 IR Inten -- 9.3183 9.2039 30.3177 Atom AN X Y Z X Y Z X Y Z 1 1 0.54 -0.09 -0.14 0.02 0.00 -0.01 0.02 0.00 -0.01 2 6 -0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.26 -0.37 -0.13 -0.01 -0.01 0.00 0.00 0.00 0.00 4 1 -0.19 0.46 -0.26 0.00 0.00 0.00 0.00 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 -0.07 0.06 0.00 -0.01 0.01 7 1 -0.01 0.06 0.00 -0.06 0.71 -0.01 -0.01 0.08 0.00 8 1 -0.01 -0.03 0.09 0.04 0.17 -0.66 0.00 0.02 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.00 0.00 -0.02 0.00 0.01 -0.06 0.01 0.01 -0.08 11 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 0.07 12 1 0.00 0.00 0.00 0.00 -0.07 0.01 0.01 0.68 -0.12 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.07 -0.05 -0.03 14 1 0.00 0.00 0.01 -0.01 -0.01 0.09 0.07 0.09 -0.69 15 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.19 -0.06 -0.04 0.03 -0.01 -0.01 0.01 0.00 0.00 17 1 -0.04 0.16 -0.09 0.01 -0.03 0.02 0.00 -0.01 0.01 18 1 -0.02 0.03 0.22 0.00 0.00 0.03 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3139.4702 3140.0880 3141.3443 Red. masses -- 1.1032 1.1020 1.1030 Frc consts -- 6.4064 6.4018 6.4130 IR Inten -- 2.9750 19.4676 17.7617 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.08 -0.15 0.10 -0.01 -0.03 -0.22 0.03 0.06 2 6 -0.06 0.05 -0.01 -0.01 0.01 0.00 0.02 -0.02 0.00 3 1 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.04 0.04 0.02 4 1 0.20 -0.50 0.29 0.04 -0.10 0.06 -0.09 0.22 -0.13 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.00 11 6 0.01 0.01 0.01 -0.05 -0.06 -0.05 0.00 0.00 0.00 12 1 0.00 -0.07 0.02 -0.01 0.38 -0.08 0.00 0.02 0.00 13 1 -0.11 -0.06 -0.07 0.68 0.35 0.40 0.03 0.02 0.02 14 1 0.00 0.01 -0.03 -0.04 -0.05 0.27 0.00 0.00 0.01 15 6 0.04 -0.02 -0.02 0.00 0.00 0.00 0.03 0.01 -0.08 16 1 -0.39 0.11 0.09 -0.03 0.01 0.01 -0.38 0.11 0.07 17 1 -0.02 0.12 -0.07 0.00 0.02 -0.01 0.09 -0.35 0.17 18 1 -0.02 0.03 0.26 0.00 0.00 0.01 -0.06 0.10 0.72 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3146.8749 3152.9879 3766.9359 Red. masses -- 1.1025 1.1027 1.0665 Frc consts -- 6.4326 6.4586 8.9163 IR Inten -- 22.8905 8.5108 247.5184 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.04 0.07 0.37 -0.07 -0.10 0.00 0.00 0.00 2 6 0.03 -0.02 0.00 -0.06 -0.07 0.00 0.00 0.00 0.00 3 1 0.00 -0.02 0.00 0.47 0.67 0.26 0.00 0.00 0.00 4 1 -0.08 0.21 -0.12 -0.12 0.25 -0.15 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 -0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.05 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.54 0.15 0.13 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.13 0.62 -0.33 -0.01 0.04 -0.02 0.00 0.00 0.00 18 1 0.02 -0.02 -0.09 0.00 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.89 0.45 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 785.095751534.476271870.41812 X 0.99981 0.01276 -0.01487 Y -0.01225 0.99935 0.03386 Z 0.01529 -0.03368 0.99932 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11032 0.05645 0.04631 Rotational constants (GHZ): 2.29875 1.17613 0.96489 Zero-point vibrational energy 500801.3 (Joules/Mol) 119.69438 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.86 152.36 226.08 279.97 345.01 (Kelvin) 352.10 394.98 406.73 441.61 462.38 518.75 594.09 653.31 697.24 755.43 785.49 815.96 1100.91 1191.00 1215.78 1317.63 1372.93 1395.98 1451.77 1483.91 1561.15 1588.15 1670.89 1719.26 1792.36 1822.03 1853.22 1883.91 1931.37 1977.58 2014.00 2031.81 2041.22 2055.56 2101.44 2109.51 2140.40 2150.58 2152.39 2162.02 2168.99 2189.91 4296.15 4386.80 4392.09 4402.53 4408.60 4457.74 4498.61 4516.99 4517.88 4519.69 4527.65 4536.44 5419.77 Zero-point correction= 0.190745 (Hartree/Particle) Thermal correction to Energy= 0.201431 Thermal correction to Enthalpy= 0.202376 Thermal correction to Gibbs Free Energy= 0.154484 Sum of electronic and zero-point Energies= -461.860264 Sum of electronic and thermal Energies= -461.849577 Sum of electronic and thermal Enthalpies= -461.848633 Sum of electronic and thermal Free Energies= -461.896525 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.400 39.819 100.796 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.201 Vibrational 124.623 33.857 29.648 Vibration 1 0.594 1.982 5.354 Vibration 2 0.605 1.945 3.343 Vibration 3 0.621 1.895 2.584 Vibration 4 0.635 1.847 2.184 Vibration 5 0.657 1.780 1.804 Vibration 6 0.660 1.772 1.768 Vibration 7 0.677 1.720 1.568 Vibration 8 0.682 1.706 1.517 Vibration 9 0.697 1.661 1.379 Vibration 10 0.707 1.633 1.303 Vibration 11 0.735 1.554 1.120 Vibration 12 0.777 1.442 0.916 Vibration 13 0.813 1.352 0.784 Vibration 14 0.841 1.284 0.698 Vibration 15 0.880 1.195 0.598 Vibration 16 0.901 1.149 0.553 Vibration 17 0.923 1.102 0.510 Q Log10(Q) Ln(Q) Total Bot 0.875805D-71 -71.057593 -163.616154 Total V=0 0.477412D+17 16.678894 38.404572 Vib (Bot) 0.135041D-84 -84.869536 -195.419328 Vib (Bot) 1 0.542678D+01 0.734542 1.691346 Vib (Bot) 2 0.193577D+01 0.286854 0.660506 Vib (Bot) 3 0.128771D+01 0.109818 0.252865 Vib (Bot) 4 0.102678D+01 0.011478 0.026430 Vib (Bot) 5 0.817782D+00 -0.087362 -0.201159 Vib (Bot) 6 0.799503D+00 -0.097180 -0.223765 Vib (Bot) 7 0.702360D+00 -0.153441 -0.353310 Vib (Bot) 8 0.679150D+00 -0.168034 -0.386913 Vib (Bot) 9 0.617160D+00 -0.209602 -0.482627 Vib (Bot) 10 0.584453D+00 -0.233250 -0.537078 Vib (Bot) 11 0.508179D+00 -0.293984 -0.676922 Vib (Bot) 12 0.427535D+00 -0.369029 -0.849720 Vib (Bot) 13 0.376416D+00 -0.424331 -0.977059 Vib (Bot) 14 0.343755D+00 -0.463751 -1.067826 Vib (Bot) 15 0.305999D+00 -0.514280 -1.184174 Vib (Bot) 16 0.288572D+00 -0.539745 -1.242809 Vib (Bot) 17 0.272151D+00 -0.565191 -1.301399 Vib (V=0) 0.736123D+03 2.866950 6.601397 Vib (V=0) 1 0.594976D+01 0.774500 1.783351 Vib (V=0) 2 0.249930D+01 0.397819 0.916012 Vib (V=0) 3 0.188137D+01 0.274475 0.632002 Vib (V=0) 4 0.164205D+01 0.215387 0.495946 Vib (V=0) 5 0.145852D+01 0.163913 0.377425 Vib (V=0) 6 0.144298D+01 0.159259 0.366708 Vib (V=0) 7 0.136215D+01 0.134226 0.309067 Vib (V=0) 8 0.134335D+01 0.128190 0.295169 Vib (V=0) 9 0.129428D+01 0.112030 0.257958 Vib (V=0) 10 0.126915D+01 0.103512 0.238344 Vib (V=0) 11 0.121291D+01 0.083830 0.193025 Vib (V=0) 12 0.115786D+01 0.063658 0.146577 Vib (V=0) 13 0.112585D+01 0.051481 0.118539 Vib (V=0) 14 0.110677D+01 0.044057 0.101444 Vib (V=0) 15 0.108620D+01 0.035911 0.082689 Vib (V=0) 16 0.107730D+01 0.032336 0.074457 Vib (V=0) 17 0.106927D+01 0.029087 0.066974 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.537350D+06 5.730257 13.194405 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008570 0.000000312 0.000007266 2 6 -0.000001624 -0.000001285 -0.000013465 3 1 0.000005672 0.000008189 0.000002514 4 1 0.000007372 -0.000004209 0.000005009 5 6 0.000008488 -0.000094531 0.000045211 6 6 -0.000024409 0.000012763 -0.000001010 7 1 0.000003949 -0.000006751 -0.000006002 8 1 0.000006097 0.000000487 -0.000014912 9 6 0.000002646 0.000038229 0.000010874 10 1 -0.000004651 -0.000002307 0.000013508 11 6 -0.000002782 0.000022851 0.000002578 12 1 -0.000003655 -0.000008056 -0.000000436 13 1 0.000009288 0.000000042 0.000000752 14 1 0.000007234 -0.000001312 -0.000012612 15 6 0.000007522 0.000016105 0.000010734 16 1 -0.000006777 0.000002086 0.000001417 17 1 -0.000000924 -0.000010643 0.000004223 18 1 -0.000000653 -0.000003921 -0.000008768 19 8 0.000047106 0.000145488 -0.000005137 20 8 -0.000068549 -0.000051685 -0.000038400 21 8 0.000037900 -0.000053757 -0.000012766 22 1 -0.000020681 -0.000008096 0.000009421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145488 RMS 0.000028453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104518 RMS 0.000018036 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 --- 0.00078 0.00253 0.00273 0.00343 0.00387 Eigenvalues --- 0.00690 0.01978 0.03373 0.03753 0.04184 Eigenvalues --- 0.04331 0.04386 0.04475 0.04490 0.04552 Eigenvalues --- 0.04648 0.04800 0.05831 0.06712 0.07238 Eigenvalues --- 0.07567 0.08023 0.11238 0.12309 0.12436 Eigenvalues --- 0.12673 0.13266 0.13812 0.14374 0.14536 Eigenvalues --- 0.14622 0.15367 0.18063 0.18544 0.19476 Eigenvalues --- 0.20094 0.20926 0.22049 0.24499 0.26999 Eigenvalues --- 0.28911 0.30403 0.31173 0.32123 0.33007 Eigenvalues --- 0.33428 0.33802 0.33981 0.34222 0.34254 Eigenvalues --- 0.34291 0.34446 0.34513 0.34797 0.34883 Eigenvalues --- 0.35031 0.40478 0.51278 0.52402 0.58884 Angle between quadratic step and forces= 75.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027447 RMS(Int)= 0.00000009 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 2.05834 0.00001 0.00000 0.00003 0.00003 2.05837 R2 2.05604 0.00001 0.00000 0.00003 0.00003 2.05607 R3 2.05909 0.00001 0.00000 0.00003 0.00003 2.05911 R4 2.86782 0.00000 0.00000 -0.00006 -0.00006 2.86776 R5 2.90646 0.00001 0.00000 -0.00003 -0.00003 2.90642 R6 2.87350 0.00000 0.00000 -0.00008 -0.00008 2.87342 R7 2.80753 0.00010 0.00000 0.00056 0.00056 2.80810 R8 2.06412 0.00001 0.00000 0.00003 0.00003 2.06415 R9 2.06543 0.00001 0.00000 0.00004 0.00004 2.06547 R10 2.89119 0.00003 0.00000 0.00008 0.00008 2.89127 R11 2.07569 0.00001 0.00000 0.00004 0.00004 2.07574 R12 2.86961 0.00000 0.00000 0.00000 0.00000 2.86961 R13 2.66470 -0.00006 0.00000 -0.00012 -0.00012 2.66458 R14 2.06054 0.00001 0.00000 0.00003 0.00003 2.06057 R15 2.05731 0.00001 0.00000 0.00002 0.00002 2.05733 R16 2.06133 0.00001 0.00000 0.00003 0.00003 2.06137 R17 2.05813 0.00001 0.00000 0.00002 0.00002 2.05815 R18 2.05777 0.00001 0.00000 0.00004 0.00004 2.05781 R19 2.05915 0.00001 0.00000 0.00003 0.00003 2.05918 R20 2.44618 -0.00009 0.00000 -0.00022 -0.00022 2.44596 R21 1.82094 0.00001 0.00000 0.00004 0.00004 1.82098 A1 1.89832 0.00000 0.00000 0.00000 0.00000 1.89832 A2 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A3 1.92396 0.00001 0.00000 0.00008 0.00008 1.92404 A4 1.89078 0.00000 0.00000 -0.00005 -0.00005 1.89073 A5 1.94547 0.00000 0.00000 -0.00002 -0.00002 1.94545 A6 1.90990 0.00000 0.00000 -0.00001 -0.00001 1.90989 A7 2.00086 0.00000 0.00000 0.00006 0.00006 2.00092 A8 1.94850 0.00000 0.00000 0.00008 0.00008 1.94858 A9 1.88151 0.00000 0.00000 -0.00002 -0.00002 1.88149 A10 1.92218 0.00000 0.00000 0.00010 0.00010 1.92228 A11 1.92810 0.00001 0.00000 -0.00019 -0.00019 1.92792 A12 1.76811 -0.00001 0.00000 -0.00005 -0.00005 1.76805 A13 1.84674 0.00000 0.00000 0.00006 0.00006 1.84680 A14 1.89186 0.00000 0.00000 0.00007 0.00007 1.89193 A15 2.08550 0.00002 0.00000 -0.00008 -0.00008 2.08542 A16 1.85801 0.00000 0.00000 -0.00005 -0.00005 1.85796 A17 1.86354 -0.00001 0.00000 0.00005 0.00005 1.86359 A18 1.90516 0.00000 0.00000 -0.00005 -0.00005 1.90511 A19 1.89154 0.00000 0.00000 0.00002 0.00002 1.89156 A20 1.92641 0.00001 0.00000 0.00006 0.00006 1.92648 A21 1.98124 0.00001 0.00000 -0.00010 -0.00010 1.98114 A22 1.88300 0.00000 0.00000 0.00004 0.00004 1.88304 A23 1.91093 0.00000 0.00000 0.00009 0.00009 1.91102 A24 1.86844 -0.00002 0.00000 -0.00010 -0.00010 1.86834 A25 1.93964 -0.00001 0.00000 -0.00003 -0.00003 1.93961 A26 1.91370 0.00001 0.00000 0.00005 0.00005 1.91375 A27 1.92549 0.00001 0.00000 0.00004 0.00004 1.92553 A28 1.89534 0.00000 0.00000 -0.00001 -0.00001 1.89533 A29 1.90063 0.00000 0.00000 -0.00003 -0.00003 1.90060 A30 1.88803 -0.00001 0.00000 -0.00002 -0.00002 1.88801 A31 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A32 1.91049 0.00000 0.00000 0.00001 0.00001 1.91050 A33 1.93409 0.00000 0.00000 0.00004 0.00004 1.93413 A34 1.89407 0.00000 0.00000 -0.00001 -0.00001 1.89406 A35 1.89816 0.00000 0.00000 -0.00001 -0.00001 1.89815 A36 1.89402 0.00000 0.00000 -0.00004 -0.00004 1.89399 A37 2.00513 0.00009 0.00000 0.00017 0.00017 2.00530 A38 1.89985 -0.00003 0.00000 -0.00007 -0.00007 1.89978 D1 -3.08969 0.00000 0.00000 0.00045 0.00045 -3.08924 D2 -0.88859 0.00000 0.00000 0.00070 0.00070 -0.88789 D3 1.03860 0.00000 0.00000 0.00067 0.00067 1.03928 D4 1.08359 0.00000 0.00000 0.00041 0.00041 1.08400 D5 -2.99850 0.00000 0.00000 0.00067 0.00067 -2.99783 D6 -1.07130 0.00000 0.00000 0.00063 0.00063 -1.07067 D7 -1.00749 0.00001 0.00000 0.00049 0.00049 -1.00700 D8 1.19361 0.00000 0.00000 0.00075 0.00075 1.19436 D9 3.12081 0.00000 0.00000 0.00071 0.00071 3.12152 D10 1.57153 0.00000 0.00000 0.00026 0.00026 1.57179 D11 -2.72448 0.00000 0.00000 0.00026 0.00026 -2.72422 D12 -0.52831 0.00001 0.00000 0.00019 0.00019 -0.52812 D13 -0.64314 0.00000 0.00000 0.00002 0.00002 -0.64312 D14 1.34403 0.00000 0.00000 0.00002 0.00002 1.34405 D15 -2.74298 0.00001 0.00000 -0.00005 -0.00005 -2.74303 D16 -2.58191 0.00001 0.00000 0.00012 0.00012 -2.58179 D17 -0.59474 0.00001 0.00000 0.00013 0.00013 -0.59461 D18 1.60143 0.00002 0.00000 0.00006 0.00006 1.60149 D19 1.04210 0.00000 0.00000 0.00007 0.00007 1.04217 D20 -1.04509 0.00000 0.00000 0.00007 0.00007 -1.04502 D21 -3.13343 0.00000 0.00000 0.00008 0.00008 -3.13335 D22 -2.99747 0.00000 0.00000 0.00029 0.00029 -2.99718 D23 1.19852 0.00000 0.00000 0.00029 0.00029 1.19881 D24 -0.88982 0.00000 0.00000 0.00030 0.00030 -0.88952 D25 -0.95635 0.00000 0.00000 0.00009 0.00009 -0.95627 D26 -3.04355 0.00000 0.00000 0.00009 0.00009 -3.04346 D27 1.15130 0.00000 0.00000 0.00010 0.00010 1.15140 D28 1.06398 0.00000 0.00000 -0.00068 -0.00068 1.06331 D29 -1.13454 -0.00001 0.00000 -0.00061 -0.00061 -1.13515 D30 3.11186 0.00000 0.00000 -0.00061 -0.00061 3.11124 D31 0.88801 0.00000 0.00000 -0.00023 -0.00023 0.88778 D32 2.94658 0.00000 0.00000 -0.00014 -0.00014 2.94644 D33 -1.23897 -0.00001 0.00000 -0.00029 -0.00029 -1.23926 D34 -1.20335 0.00000 0.00000 -0.00030 -0.00030 -1.20365 D35 0.85522 0.00000 0.00000 -0.00021 -0.00021 0.85501 D36 2.95285 -0.00001 0.00000 -0.00036 -0.00036 2.95249 D37 3.07788 0.00001 0.00000 -0.00024 -0.00024 3.07763 D38 -1.14674 0.00001 0.00000 -0.00015 -0.00015 -1.14689 D39 0.95089 0.00000 0.00000 -0.00030 -0.00030 0.95059 D40 -1.09503 0.00000 0.00000 0.00024 0.00024 -1.09479 D41 3.09261 0.00000 0.00000 0.00023 0.00023 3.09284 D42 1.01496 0.00000 0.00000 0.00020 0.00020 1.01516 D43 0.96878 0.00000 0.00000 0.00031 0.00031 0.96909 D44 -1.12676 0.00000 0.00000 0.00031 0.00031 -1.12646 D45 3.07877 0.00000 0.00000 0.00028 0.00028 3.07905 D46 3.02399 0.00000 0.00000 0.00038 0.00038 3.02437 D47 0.92845 0.00000 0.00000 0.00038 0.00038 0.92883 D48 -1.14921 0.00000 0.00000 0.00035 0.00035 -1.14885 D49 0.65500 0.00000 0.00000 0.00102 0.00102 0.65602 D50 -1.46115 0.00000 0.00000 0.00100 0.00100 -1.46015 D51 2.78518 0.00001 0.00000 0.00096 0.00096 2.78614 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001282 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-7.426497D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.088 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5176 -DE/DX = 0.0 ! ! R5 R(5,6) 1.538 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5206 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4857 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R9 R(6,8) 1.093 -DE/DX = 0.0 ! ! R10 R(6,9) 1.53 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0984 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5185 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4101 -DE/DX = -0.0001 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0908 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0897 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2945 -DE/DX = -0.0001 ! ! R21 R(21,22) 0.9636 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7657 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5421 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2347 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3338 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.467 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.4294 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.6411 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6406 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.8026 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.133 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.4722 -DE/DX = 0.0 ! ! A12 A(15,5,19) 101.305 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.8103 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.3954 -DE/DX = 0.0 ! ! A15 A(5,6,9) 119.4902 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4563 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.7729 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1578 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.3775 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.3754 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.5167 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.8881 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.4882 -DE/DX = 0.0 ! ! A24 A(11,9,21) 107.0539 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.1332 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.647 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3224 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.5947 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8981 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.1764 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.7041 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.4627 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.8152 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5224 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7567 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5194 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.8858 -DE/DX = 0.0001 ! ! A38 A(9,21,22) 108.8531 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -177.0263 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -50.9127 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 59.5077 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 62.085 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -171.8014 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -61.381 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -57.7248 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 68.3888 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 178.8092 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 90.0421 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -156.1015 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -30.2701 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -36.849 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 77.0075 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -157.1612 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -147.9326 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -34.0761 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 91.7552 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 59.7082 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -59.8793 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) -179.5323 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -171.7425 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 68.67 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -50.9829 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -54.795 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -174.3826 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 65.9645 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 60.9616 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -65.0044 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 178.2964 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 50.8793 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 168.8265 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -70.9878 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -68.9469 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 49.0003 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 169.186 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 176.3493 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -65.7035 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 54.4821 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -62.7406 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 177.1938 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 58.1529 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 55.5068 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -64.5588 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 176.4003 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 173.2619 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 53.1962 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -65.8446 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 37.5289 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -83.718 -DE/DX = 0.0 ! ! 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278,-0.00002285,-0.00000258,0.00000365,0.00000806,0.00000044,-0.000009 29,-0.00000004,-0.00000075,-0.00000723,0.00000131,0.00001261,-0.000007 52,-0.00001611,-0.00001073,0.00000678,-0.00000209,-0.00000142,0.000000 92,0.00001064,-0.00000422,0.00000065,0.00000392,0.00000877,-0.00004711 ,-0.00014549,0.00000514,0.00006855,0.00005168,0.00003840,-0.00003790,0 .00005376,0.00001277,0.00002068,0.00000810,-0.00000942\\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 7 days 11 hours 48 minutes 17.4 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 13:51:39 2018.