Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242806/Gau-35587.inp" -scrdir="/scratch/8242806/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 35592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-mhp-avtz-16ooh-p01.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 -1.62178 1.20762 -1.43018 6 -1.75033 1.21095 -0.34535 1 -1.3864 2.16625 0.04156 1 -2.81715 1.11974 -0.11351 6 -0.98396 0.06295 0.30572 6 0.5171 0.025 -0.10565 1 0.56749 -0.0148 -1.19891 6 1.32197 -1.13283 0.50066 1 0.72165 -2.04624 0.4205 1 1.4705 -0.94366 1.57114 6 2.67807 -1.33779 -0.18402 1 3.30135 -0.43973 -0.1105 1 2.55297 -1.582 -1.24626 1 3.22628 -2.16305 0.28459 6 -1.20077 0.01351 1.81532 1 -0.67951 0.85401 2.28393 1 -0.8225 -0.917 2.24899 1 -2.26721 0.09134 2.05 8 -1.58168 -1.22703 -0.16599 8 -1.56568 -1.36425 -1.48121 8 1.18555 1.2199 0.33451 8 1.00307 2.27107 -0.66258 1 1.93171 2.4193 -0.91926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 estimate D2E/DX2 ! ! R2 R(2,3) 1.093 estimate D2E/DX2 ! ! R3 R(2,4) 1.0955 estimate D2E/DX2 ! ! R4 R(2,5) 1.5261 estimate D2E/DX2 ! ! R5 R(5,6) 1.5569 estimate D2E/DX2 ! ! R6 R(5,15) 1.5259 estimate D2E/DX2 ! ! R7 R(5,19) 1.4979 estimate D2E/DX2 ! ! R8 R(6,7) 1.0951 estimate D2E/DX2 ! ! R9 R(6,8) 1.5349 estimate D2E/DX2 ! ! R10 R(6,21) 1.4382 estimate D2E/DX2 ! ! R11 R(8,9) 1.096 estimate D2E/DX2 ! ! R12 R(8,10) 1.0972 estimate D2E/DX2 ! ! R13 R(8,11) 1.5329 estimate D2E/DX2 ! ! R14 R(11,12) 1.0956 estimate D2E/DX2 ! ! R15 R(11,13) 1.0971 estimate D2E/DX2 ! ! R16 R(11,14) 1.096 estimate D2E/DX2 ! ! R17 R(15,16) 1.0944 estimate D2E/DX2 ! ! R18 R(15,17) 1.0941 estimate D2E/DX2 ! ! R19 R(15,18) 1.0947 estimate D2E/DX2 ! ! R20 R(19,20) 1.3225 estimate D2E/DX2 ! ! R21 R(21,22) 1.4603 estimate D2E/DX2 ! ! R22 R(22,23) 0.9748 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3609 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.9344 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2389 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.7891 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.8299 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6389 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.9403 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.029 estimate D2E/DX2 ! ! A9 A(2,5,19) 108.2445 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.4293 estimate D2E/DX2 ! ! A11 A(6,5,19) 106.2916 estimate D2E/DX2 ! ! A12 A(15,5,19) 103.117 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.0005 estimate D2E/DX2 ! ! A14 A(5,6,8) 114.8083 estimate D2E/DX2 ! ! A15 A(5,6,21) 110.3044 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0466 estimate D2E/DX2 ! ! A17 A(7,6,21) 108.321 estimate D2E/DX2 ! ! A18 A(8,6,21) 105.1953 estimate D2E/DX2 ! ! A19 A(6,8,9) 108.2139 estimate D2E/DX2 ! ! A20 A(6,8,10) 109.046 estimate D2E/DX2 ! ! A21 A(6,8,11) 112.8495 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.8113 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.9056 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.8208 estimate D2E/DX2 ! ! A25 A(8,11,12) 111.3275 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.1827 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.6225 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.1979 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.6953 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.6623 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.3325 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.7514 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3773 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5889 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5169 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.1984 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.4355 estimate D2E/DX2 ! ! A38 A(6,21,22) 109.3305 estimate D2E/DX2 ! ! A39 A(21,22,23) 99.8005 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 52.9548 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.4752 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -64.4492 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -67.0064 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 62.5636 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 175.5897 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.5071 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -56.9229 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.1032 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -55.5161 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -178.6955 estimate D2E/DX2 ! ! D12 D(2,5,6,21) 62.6897 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 175.6329 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 52.4534 estimate D2E/DX2 ! ! D15 D(15,5,6,21) -66.1613 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 63.0309 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -60.1486 estimate D2E/DX2 ! ! D18 D(19,5,6,21) -178.7633 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -71.3289 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 168.426 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 47.9685 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 57.9865 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.2586 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.284 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 172.4996 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 52.2545 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -68.203 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 57.7753 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -63.8198 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 176.6126 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 44.0591 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -71.7712 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 165.903 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -78.0184 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 166.1513 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 43.8255 estimate D2E/DX2 ! ! D37 D(21,6,8,9) 165.5043 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 49.674 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -72.6518 estimate D2E/DX2 ! ! D40 D(5,6,21,22) -85.3027 estimate D2E/DX2 ! ! D41 D(7,6,21,22) 32.7062 estimate D2E/DX2 ! ! D42 D(8,6,21,22) 150.3585 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 59.5744 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -61.1467 estimate D2E/DX2 ! ! D45 D(6,8,11,14) 179.282 estimate D2E/DX2 ! ! D46 D(9,8,11,12) -179.5406 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 59.7383 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -59.833 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -62.3158 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 176.9631 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 57.3918 estimate D2E/DX2 ! ! D52 D(6,21,22,23) -117.6967 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.621782 1.207618 -1.430179 2 6 0 -1.750326 1.210953 -0.345348 3 1 0 -1.386400 2.166249 0.041555 4 1 0 -2.817147 1.119738 -0.113506 5 6 0 -0.983955 0.062951 0.305719 6 6 0 0.517098 0.025003 -0.105651 7 1 0 0.567490 -0.014802 -1.198914 8 6 0 1.321966 -1.132833 0.500660 9 1 0 0.721653 -2.046241 0.420498 10 1 0 1.470499 -0.943659 1.571138 11 6 0 2.678069 -1.337790 -0.184020 12 1 0 3.301349 -0.439734 -0.110495 13 1 0 2.552966 -1.581999 -1.246255 14 1 0 3.226284 -2.163054 0.284590 15 6 0 -1.200772 0.013505 1.815320 16 1 0 -0.679514 0.854010 2.283933 17 1 0 -0.822501 -0.917003 2.248990 18 1 0 -2.267213 0.091341 2.050001 19 8 0 -1.581675 -1.227027 -0.165992 20 8 0 -1.565676 -1.364253 -1.481212 21 8 0 1.185546 1.219899 0.334510 22 8 0 1.003071 2.271068 -0.662578 23 1 0 1.931710 2.419302 -0.919263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092425 0.000000 3 H 1.772111 1.093035 0.000000 4 H 1.780519 1.095526 1.779401 0.000000 5 C 2.174955 1.526146 2.157686 2.157114 0.000000 6 C 2.779885 2.570047 2.868782 3.509373 1.556864 7 H 2.518076 2.757412 3.180162 3.731094 2.162625 8 C 4.227470 3.955760 4.293014 4.752213 2.604836 9 H 4.416366 4.160110 4.725734 4.778252 2.714952 10 H 4.816440 4.323076 4.491439 5.047726 2.939199 11 C 5.149828 5.112025 5.371134 6.020118 3.951245 12 H 5.356543 5.319713 5.365562 6.314108 4.334715 13 H 5.024372 5.208698 5.588061 6.117239 4.198130 14 H 6.148626 6.045444 6.330781 6.888996 4.762526 15 C 3.483736 2.530687 2.795533 2.748962 1.525893 16 H 3.848056 2.861322 2.692567 3.223011 2.152159 17 H 4.323095 3.481328 3.833692 3.702474 2.182356 18 H 3.711376 2.694142 3.019094 2.457802 2.165659 19 O 2.743588 2.450379 3.405221 2.652631 1.497940 20 O 2.572989 2.820633 3.849078 3.099518 2.359753 21 O 3.315927 3.013575 2.756140 4.028933 2.458880 22 O 2.934279 2.967436 2.493263 4.027543 3.124364 23 H 3.789000 3.917509 3.463677 4.988963 3.943865 6 7 8 9 10 6 C 0.000000 7 H 1.095147 0.000000 8 C 1.534930 2.169742 0.000000 9 H 2.146795 2.602500 1.095954 0.000000 10 H 2.158449 3.058004 1.097165 1.760804 0.000000 11 C 2.556001 2.689768 1.532909 2.166774 2.166597 12 H 2.822775 2.973081 2.184457 3.085069 2.536502 13 H 2.833406 2.529914 2.183764 2.519384 3.084950 14 H 3.504222 3.726252 2.175883 2.511034 2.494977 15 C 2.577080 3.494733 3.067023 3.143851 2.848065 16 H 2.798079 3.800010 3.336694 3.721171 2.891755 17 H 2.868141 3.825452 2.775244 2.646313 2.391243 18 H 3.521878 4.313033 4.096494 4.019684 3.907816 19 O 2.444600 2.674944 2.980676 2.514041 3.523306 20 O 2.856597 2.539903 3.509964 3.051800 4.325748 21 O 1.438173 2.063460 2.362533 3.300040 2.508272 22 O 2.364560 2.388009 3.611282 4.459978 3.942391 23 H 2.897544 2.804312 3.873710 4.816666 4.210026 11 12 13 14 15 11 C 0.000000 12 H 1.095622 0.000000 13 H 1.097102 1.776175 0.000000 14 H 1.095991 1.769621 1.770443 0.000000 15 C 4.568234 4.917650 5.099943 5.165207 0.000000 16 H 4.708306 4.822274 5.370782 5.324970 1.094421 17 H 4.283759 4.775049 4.904359 4.669494 1.094077 18 H 5.611513 5.996555 6.074496 6.194956 1.094728 19 O 4.261222 4.946396 4.288150 4.918906 2.368460 20 O 4.437655 5.140188 4.131081 5.169044 3.591448 21 O 3.006372 2.725625 3.495610 3.951136 3.056583 22 O 4.007305 3.596571 4.193922 5.049875 4.011670 23 H 3.900433 3.271713 4.062424 4.911534 4.803982 16 17 18 19 20 16 H 0.000000 17 H 1.777119 0.000000 18 H 1.776844 1.773005 0.000000 19 O 3.338674 2.550411 2.668086 0.000000 20 O 4.458956 3.829719 3.883346 1.322456 0.000000 21 O 2.722604 3.501976 4.017225 3.727662 4.188545 22 O 3.677101 4.687615 4.775359 4.377691 4.525945 23 H 4.419174 5.362316 5.645076 5.119278 5.182932 21 22 23 21 O 0.000000 22 O 1.460287 0.000000 23 H 1.888723 0.974798 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.621782 1.207618 -1.430179 2 6 0 -1.750326 1.210953 -0.345348 3 1 0 -1.386400 2.166249 0.041555 4 1 0 -2.817147 1.119738 -0.113506 5 6 0 -0.983955 0.062951 0.305719 6 6 0 0.517098 0.025003 -0.105651 7 1 0 0.567490 -0.014802 -1.198914 8 6 0 1.321966 -1.132833 0.500660 9 1 0 0.721653 -2.046241 0.420498 10 1 0 1.470499 -0.943659 1.571138 11 6 0 2.678069 -1.337790 -0.184020 12 1 0 3.301349 -0.439734 -0.110495 13 1 0 2.552966 -1.581999 -1.246255 14 1 0 3.226284 -2.163054 0.284590 15 6 0 -1.200772 0.013505 1.815320 16 1 0 -0.679514 0.854010 2.283933 17 1 0 -0.822501 -0.917003 2.248990 18 1 0 -2.267213 0.091341 2.050001 19 8 0 -1.581675 -1.227027 -0.165992 20 8 0 -1.565676 -1.364253 -1.481212 21 8 0 1.185546 1.219899 0.334510 22 8 0 1.003071 2.271068 -0.662578 23 1 0 1.931710 2.419302 -0.919263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4363008 1.0899907 0.8566685 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 609.1258313281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 609.1099932514 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180127774 A.U. after 19 cycles NFock= 19 Conv=0.91D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36803 -19.32569 -19.32223 -19.32174 -10.36758 Alpha occ. eigenvalues -- -10.35515 -10.29765 -10.28974 -10.28334 -10.28166 Alpha occ. eigenvalues -- -1.28809 -1.22982 -1.03498 -0.98658 -0.88533 Alpha occ. eigenvalues -- -0.86781 -0.80146 -0.78396 -0.70752 -0.66618 Alpha occ. eigenvalues -- -0.63586 -0.61413 -0.59294 -0.58160 -0.56168 Alpha occ. eigenvalues -- -0.54026 -0.53307 -0.52641 -0.50027 -0.49091 Alpha occ. eigenvalues -- -0.48368 -0.47307 -0.46293 -0.44992 -0.44369 Alpha occ. eigenvalues -- -0.43744 -0.42007 -0.40650 -0.37859 -0.36546 Alpha occ. eigenvalues -- -0.35092 Alpha virt. eigenvalues -- 0.02787 0.03356 0.03542 0.04363 0.05035 Alpha virt. eigenvalues -- 0.05267 0.05727 0.05858 0.06668 0.07500 Alpha virt. eigenvalues -- 0.07654 0.07934 0.08667 0.09091 0.09915 Alpha virt. eigenvalues -- 0.10654 0.11067 0.11366 0.12180 0.12338 Alpha virt. eigenvalues -- 0.12599 0.13075 0.13335 0.13716 0.14161 Alpha virt. eigenvalues -- 0.14382 0.14806 0.15091 0.15738 0.15843 Alpha virt. eigenvalues -- 0.16584 0.17251 0.17561 0.18382 0.18588 Alpha virt. eigenvalues -- 0.18695 0.19092 0.19796 0.20167 0.20731 Alpha virt. eigenvalues -- 0.20827 0.21774 0.22508 0.22735 0.23128 Alpha virt. eigenvalues -- 0.23318 0.24177 0.24266 0.25405 0.25691 Alpha virt. eigenvalues -- 0.25851 0.26059 0.26660 0.27000 0.27789 Alpha virt. eigenvalues -- 0.28107 0.28996 0.29167 0.29657 0.30004 Alpha virt. eigenvalues -- 0.30588 0.30899 0.31232 0.31480 0.31995 Alpha virt. eigenvalues -- 0.32167 0.33394 0.33567 0.33903 0.34413 Alpha virt. eigenvalues -- 0.34948 0.35619 0.35758 0.36153 0.36951 Alpha virt. eigenvalues -- 0.37061 0.37807 0.37989 0.38294 0.38484 Alpha virt. eigenvalues -- 0.38761 0.39717 0.39828 0.40183 0.40454 Alpha virt. eigenvalues -- 0.41186 0.41342 0.42158 0.42419 0.42636 Alpha virt. eigenvalues -- 0.43179 0.43536 0.44148 0.44483 0.44744 Alpha virt. eigenvalues -- 0.44847 0.45503 0.46118 0.46405 0.46735 Alpha virt. eigenvalues -- 0.47074 0.47837 0.48296 0.48560 0.48804 Alpha virt. eigenvalues -- 0.49570 0.50051 0.50703 0.50897 0.51034 Alpha virt. eigenvalues -- 0.51865 0.52631 0.52988 0.53708 0.54388 Alpha virt. eigenvalues -- 0.54531 0.55087 0.55386 0.56000 0.56833 Alpha virt. eigenvalues -- 0.57301 0.57650 0.57828 0.58199 0.58389 Alpha virt. eigenvalues -- 0.58852 0.59557 0.60059 0.60478 0.61955 Alpha virt. eigenvalues -- 0.62312 0.62743 0.62899 0.63900 0.64834 Alpha virt. eigenvalues -- 0.65337 0.65533 0.67491 0.67745 0.67943 Alpha virt. eigenvalues -- 0.68510 0.69101 0.70362 0.71126 0.71677 Alpha virt. eigenvalues -- 0.72673 0.73114 0.73337 0.73764 0.74718 Alpha virt. eigenvalues -- 0.75672 0.75878 0.76422 0.76797 0.77698 Alpha virt. eigenvalues -- 0.78246 0.78830 0.79397 0.79806 0.80437 Alpha virt. eigenvalues -- 0.80798 0.81598 0.82145 0.82495 0.83048 Alpha virt. eigenvalues -- 0.83493 0.83947 0.84680 0.85136 0.85434 Alpha virt. eigenvalues -- 0.86117 0.86220 0.87224 0.87592 0.88024 Alpha virt. eigenvalues -- 0.89092 0.89362 0.90469 0.90820 0.91306 Alpha virt. eigenvalues -- 0.92008 0.92357 0.92776 0.93367 0.94332 Alpha virt. eigenvalues -- 0.94638 0.94880 0.95198 0.95710 0.96249 Alpha virt. eigenvalues -- 0.97240 0.97940 0.98263 0.98464 0.99430 Alpha virt. eigenvalues -- 1.00210 1.00389 1.00999 1.01624 1.02247 Alpha virt. eigenvalues -- 1.02675 1.03181 1.04174 1.04924 1.05269 Alpha virt. eigenvalues -- 1.05764 1.06368 1.06824 1.07177 1.07761 Alpha virt. eigenvalues -- 1.08337 1.09753 1.09877 1.10789 1.11034 Alpha virt. eigenvalues -- 1.11620 1.12394 1.12748 1.13435 1.14117 Alpha virt. eigenvalues -- 1.14435 1.14648 1.15263 1.16764 1.17675 Alpha virt. eigenvalues -- 1.18149 1.18780 1.19146 1.20100 1.20461 Alpha virt. eigenvalues -- 1.21093 1.21800 1.22717 1.24317 1.24774 Alpha virt. eigenvalues -- 1.25144 1.25363 1.26201 1.27062 1.27633 Alpha virt. eigenvalues -- 1.28604 1.29920 1.30514 1.30971 1.31655 Alpha virt. eigenvalues -- 1.32340 1.32944 1.33755 1.34549 1.34679 Alpha virt. eigenvalues -- 1.35377 1.36726 1.37354 1.38000 1.38388 Alpha virt. eigenvalues -- 1.38787 1.39386 1.41071 1.41589 1.41946 Alpha virt. eigenvalues -- 1.43037 1.43809 1.44480 1.44859 1.45993 Alpha virt. eigenvalues -- 1.46152 1.46943 1.47781 1.48501 1.48998 Alpha virt. eigenvalues -- 1.49687 1.49944 1.51172 1.52100 1.52195 Alpha virt. eigenvalues -- 1.53343 1.53981 1.54199 1.54777 1.55084 Alpha virt. eigenvalues -- 1.55719 1.56437 1.57060 1.57982 1.58308 Alpha virt. eigenvalues -- 1.59084 1.59253 1.60314 1.60759 1.61492 Alpha virt. eigenvalues -- 1.61820 1.63023 1.63551 1.64312 1.65032 Alpha virt. eigenvalues -- 1.65477 1.65744 1.66704 1.67123 1.67856 Alpha virt. eigenvalues -- 1.69024 1.69722 1.70600 1.71017 1.71605 Alpha virt. eigenvalues -- 1.72535 1.72635 1.73120 1.73954 1.74383 Alpha virt. eigenvalues -- 1.74783 1.76038 1.76900 1.77894 1.78976 Alpha virt. eigenvalues -- 1.79099 1.79511 1.80850 1.81069 1.81933 Alpha virt. eigenvalues -- 1.83726 1.84269 1.84687 1.85985 1.86105 Alpha virt. eigenvalues -- 1.86481 1.87278 1.88610 1.89619 1.90093 Alpha virt. eigenvalues -- 1.90539 1.91081 1.92524 1.93551 1.94066 Alpha virt. eigenvalues -- 1.94159 1.95400 1.96543 1.97092 1.97969 Alpha virt. eigenvalues -- 1.98587 2.00074 2.00844 2.01079 2.02713 Alpha virt. eigenvalues -- 2.03151 2.04923 2.05699 2.05846 2.06837 Alpha virt. eigenvalues -- 2.07249 2.08593 2.08733 2.10323 2.12077 Alpha virt. eigenvalues -- 2.12323 2.12451 2.12866 2.14409 2.14927 Alpha virt. eigenvalues -- 2.15609 2.17166 2.17661 2.18293 2.19273 Alpha virt. eigenvalues -- 2.20587 2.20787 2.22106 2.22302 2.23300 Alpha virt. eigenvalues -- 2.23538 2.23923 2.25822 2.26949 2.28274 Alpha virt. eigenvalues -- 2.28723 2.30133 2.31216 2.32007 2.33624 Alpha virt. eigenvalues -- 2.34605 2.34907 2.35261 2.36174 2.36802 Alpha virt. eigenvalues -- 2.37934 2.39360 2.40175 2.42220 2.44066 Alpha virt. eigenvalues -- 2.44784 2.45938 2.47031 2.49293 2.49397 Alpha virt. eigenvalues -- 2.50868 2.51795 2.52760 2.55885 2.57223 Alpha virt. eigenvalues -- 2.58189 2.59776 2.60410 2.62885 2.63286 Alpha virt. eigenvalues -- 2.64377 2.66322 2.67751 2.68704 2.69494 Alpha virt. eigenvalues -- 2.72226 2.73620 2.74776 2.75813 2.77101 Alpha virt. eigenvalues -- 2.79871 2.82623 2.83470 2.85990 2.88176 Alpha virt. eigenvalues -- 2.89628 2.91462 2.92626 2.94296 2.97068 Alpha virt. eigenvalues -- 2.98012 2.99233 3.00817 3.02688 3.04545 Alpha virt. eigenvalues -- 3.06483 3.08801 3.09451 3.11916 3.15501 Alpha virt. eigenvalues -- 3.15754 3.19074 3.19929 3.23607 3.23846 Alpha virt. eigenvalues -- 3.25802 3.26433 3.27370 3.28058 3.31386 Alpha virt. eigenvalues -- 3.33450 3.33900 3.36229 3.36377 3.38080 Alpha virt. eigenvalues -- 3.39082 3.39653 3.41316 3.41909 3.44443 Alpha virt. eigenvalues -- 3.45531 3.45773 3.46677 3.48088 3.48353 Alpha virt. eigenvalues -- 3.50450 3.51304 3.52738 3.53325 3.54180 Alpha virt. eigenvalues -- 3.55566 3.57699 3.58330 3.58978 3.60056 Alpha virt. eigenvalues -- 3.60758 3.62532 3.62617 3.63862 3.64426 Alpha virt. eigenvalues -- 3.65745 3.66658 3.68170 3.68864 3.69633 Alpha virt. eigenvalues -- 3.71216 3.72488 3.73204 3.73872 3.74705 Alpha virt. eigenvalues -- 3.75838 3.76353 3.76707 3.78259 3.78718 Alpha virt. eigenvalues -- 3.80943 3.81829 3.83604 3.84172 3.85336 Alpha virt. eigenvalues -- 3.85758 3.86556 3.87790 3.89974 3.90712 Alpha virt. eigenvalues -- 3.91886 3.93019 3.93725 3.94661 3.95864 Alpha virt. eigenvalues -- 3.97465 3.99257 3.99815 4.01640 4.02536 Alpha virt. eigenvalues -- 4.03789 4.04636 4.05126 4.05647 4.07647 Alpha virt. eigenvalues -- 4.08862 4.09739 4.10899 4.12526 4.12989 Alpha virt. eigenvalues -- 4.14504 4.15399 4.16401 4.16582 4.18428 Alpha virt. eigenvalues -- 4.18807 4.19997 4.21227 4.22913 4.24070 Alpha virt. eigenvalues -- 4.25911 4.27438 4.29192 4.30567 4.32099 Alpha virt. eigenvalues -- 4.32821 4.34393 4.34762 4.36656 4.38076 Alpha virt. eigenvalues -- 4.39440 4.41406 4.41501 4.42638 4.44857 Alpha virt. eigenvalues -- 4.46537 4.48219 4.48416 4.49318 4.50843 Alpha virt. eigenvalues -- 4.52541 4.53674 4.54744 4.55202 4.56308 Alpha virt. eigenvalues -- 4.56868 4.59208 4.59590 4.61363 4.62159 Alpha virt. eigenvalues -- 4.62373 4.64745 4.65072 4.66855 4.68774 Alpha virt. eigenvalues -- 4.70043 4.71307 4.73467 4.74124 4.76057 Alpha virt. eigenvalues -- 4.76196 4.77491 4.80378 4.81165 4.83275 Alpha virt. eigenvalues -- 4.85268 4.86663 4.86850 4.89044 4.90405 Alpha virt. eigenvalues -- 4.90600 4.91291 4.94379 4.95391 4.97381 Alpha virt. eigenvalues -- 4.98680 4.99581 5.00442 5.02571 5.03701 Alpha virt. eigenvalues -- 5.04570 5.06388 5.08284 5.09353 5.10410 Alpha virt. eigenvalues -- 5.11173 5.11923 5.15168 5.15862 5.16676 Alpha virt. eigenvalues -- 5.18443 5.19609 5.20358 5.22371 5.23886 Alpha virt. eigenvalues -- 5.25688 5.25862 5.27236 5.28455 5.30137 Alpha virt. eigenvalues -- 5.31719 5.33442 5.34541 5.35822 5.38937 Alpha virt. eigenvalues -- 5.39582 5.41183 5.43469 5.44754 5.45783 Alpha virt. eigenvalues -- 5.47551 5.50454 5.53033 5.55739 5.57088 Alpha virt. eigenvalues -- 5.57622 5.58823 5.61285 5.64258 5.66582 Alpha virt. eigenvalues -- 5.67478 5.71368 5.75137 5.77309 5.81065 Alpha virt. eigenvalues -- 5.82737 5.84834 5.87407 5.89329 5.91323 Alpha virt. eigenvalues -- 5.93441 5.95858 5.97614 5.99074 6.02169 Alpha virt. eigenvalues -- 6.03665 6.05524 6.06567 6.08299 6.08966 Alpha virt. eigenvalues -- 6.10179 6.20251 6.26217 6.28417 6.29770 Alpha virt. eigenvalues -- 6.31873 6.36035 6.37373 6.41334 6.45467 Alpha virt. eigenvalues -- 6.49882 6.50394 6.53774 6.54233 6.56247 Alpha virt. eigenvalues -- 6.59834 6.60596 6.62870 6.64135 6.66541 Alpha virt. eigenvalues -- 6.68867 6.69623 6.71773 6.73815 6.74143 Alpha virt. eigenvalues -- 6.75390 6.79035 6.82821 6.83450 6.85019 Alpha virt. eigenvalues -- 6.88478 6.90459 6.92065 6.97283 6.99149 Alpha virt. eigenvalues -- 7.00361 7.02181 7.06239 7.09778 7.14107 Alpha virt. eigenvalues -- 7.16863 7.18144 7.19341 7.23102 7.25614 Alpha virt. eigenvalues -- 7.31624 7.34662 7.42839 7.47790 7.52635 Alpha virt. eigenvalues -- 7.59636 7.67942 7.81930 7.85708 7.97553 Alpha virt. eigenvalues -- 8.15957 8.31814 8.38043 13.60641 15.14316 Alpha virt. eigenvalues -- 15.64206 15.90689 17.23136 17.56531 17.95151 Alpha virt. eigenvalues -- 18.07616 18.31507 19.52773 Beta occ. eigenvalues -- -19.35919 -19.32564 -19.32174 -19.30534 -10.36791 Beta occ. eigenvalues -- -10.35492 -10.29765 -10.28975 -10.28334 -10.28150 Beta occ. eigenvalues -- -1.25934 -1.22967 -1.03409 -0.96191 -0.88125 Beta occ. eigenvalues -- -0.85349 -0.80072 -0.78299 -0.70620 -0.65981 Beta occ. eigenvalues -- -0.63221 -0.60996 -0.57513 -0.56494 -0.55806 Beta occ. eigenvalues -- -0.53251 -0.52598 -0.49817 -0.49713 -0.49018 Beta occ. eigenvalues -- -0.48105 -0.46470 -0.45816 -0.44839 -0.44206 Beta occ. eigenvalues -- -0.43399 -0.41839 -0.40078 -0.36570 -0.34352 Beta virt. eigenvalues -- -0.03351 0.02793 0.03357 0.03549 0.04395 Beta virt. eigenvalues -- 0.05041 0.05275 0.05740 0.05878 0.06666 Beta virt. eigenvalues -- 0.07504 0.07666 0.07977 0.08679 0.09100 Beta virt. eigenvalues -- 0.09922 0.10667 0.11112 0.11444 0.12207 Beta virt. eigenvalues -- 0.12386 0.12783 0.13123 0.13351 0.13731 Beta virt. eigenvalues -- 0.14277 0.14400 0.14831 0.15117 0.15754 Beta virt. eigenvalues -- 0.15881 0.16643 0.17295 0.17752 0.18426 Beta virt. eigenvalues -- 0.18609 0.18741 0.19103 0.19911 0.20250 Beta virt. eigenvalues -- 0.20811 0.21283 0.22022 0.22721 0.22767 Beta virt. eigenvalues -- 0.23201 0.23409 0.24185 0.24411 0.25478 Beta virt. eigenvalues -- 0.25742 0.25852 0.26144 0.26842 0.27063 Beta virt. eigenvalues -- 0.27816 0.28264 0.29125 0.29308 0.29708 Beta virt. eigenvalues -- 0.30197 0.30635 0.30942 0.31327 0.31501 Beta virt. eigenvalues -- 0.32069 0.32181 0.33455 0.33615 0.33956 Beta virt. eigenvalues -- 0.34467 0.34979 0.35659 0.35770 0.36158 Beta virt. eigenvalues -- 0.36986 0.37065 0.37828 0.38009 0.38314 Beta virt. eigenvalues -- 0.38524 0.38762 0.39739 0.39842 0.40223 Beta virt. eigenvalues -- 0.40480 0.41201 0.41350 0.42150 0.42556 Beta virt. eigenvalues -- 0.42656 0.43198 0.43561 0.44146 0.44479 Beta virt. eigenvalues -- 0.44759 0.44853 0.45523 0.46138 0.46459 Beta virt. eigenvalues -- 0.46759 0.47084 0.47852 0.48325 0.48591 Beta virt. eigenvalues -- 0.48846 0.49582 0.50056 0.50707 0.50921 Beta virt. eigenvalues -- 0.51073 0.51887 0.52652 0.53015 0.53747 Beta virt. eigenvalues -- 0.54389 0.54552 0.55096 0.55396 0.56026 Beta virt. eigenvalues -- 0.56877 0.57333 0.57716 0.57839 0.58218 Beta virt. eigenvalues -- 0.58400 0.58958 0.59632 0.60068 0.60505 Beta virt. eigenvalues -- 0.61983 0.62353 0.62748 0.62918 0.63915 Beta virt. eigenvalues -- 0.64849 0.65392 0.65614 0.67514 0.67825 Beta virt. eigenvalues -- 0.67967 0.68522 0.69170 0.70412 0.71170 Beta virt. eigenvalues -- 0.71773 0.72783 0.73223 0.73405 0.73818 Beta virt. eigenvalues -- 0.74752 0.75750 0.75959 0.76613 0.76832 Beta virt. eigenvalues -- 0.77701 0.78332 0.78883 0.79466 0.79834 Beta virt. eigenvalues -- 0.80490 0.80812 0.81848 0.82217 0.82568 Beta virt. eigenvalues -- 0.83056 0.83616 0.83956 0.84741 0.85155 Beta virt. eigenvalues -- 0.85466 0.86171 0.86363 0.87256 0.87773 Beta virt. eigenvalues -- 0.88171 0.89166 0.89379 0.90512 0.90928 Beta virt. eigenvalues -- 0.91346 0.92036 0.92430 0.92794 0.93447 Beta virt. eigenvalues -- 0.94356 0.94679 0.94929 0.95240 0.95773 Beta virt. eigenvalues -- 0.96375 0.97284 0.98173 0.98326 0.98521 Beta virt. eigenvalues -- 0.99466 1.00270 1.00439 1.01044 1.01719 Beta virt. eigenvalues -- 1.02276 1.02725 1.03241 1.04254 1.05044 Beta virt. eigenvalues -- 1.05355 1.05806 1.06469 1.06928 1.07199 Beta virt. eigenvalues -- 1.07796 1.08368 1.09796 1.09923 1.10851 Beta virt. eigenvalues -- 1.11098 1.11691 1.12437 1.12763 1.13495 Beta virt. eigenvalues -- 1.14148 1.14495 1.14679 1.15321 1.16809 Beta virt. eigenvalues -- 1.17694 1.18205 1.18805 1.19189 1.20140 Beta virt. eigenvalues -- 1.20499 1.21218 1.21858 1.22773 1.24338 Beta virt. eigenvalues -- 1.24792 1.25149 1.25374 1.26356 1.27081 Beta virt. eigenvalues -- 1.27643 1.28673 1.29967 1.30529 1.31019 Beta virt. eigenvalues -- 1.31705 1.32363 1.33027 1.33797 1.34659 Beta virt. eigenvalues -- 1.34741 1.35484 1.36747 1.37466 1.38104 Beta virt. eigenvalues -- 1.38417 1.38796 1.39504 1.41138 1.41619 Beta virt. eigenvalues -- 1.41998 1.43084 1.43863 1.44565 1.44908 Beta virt. eigenvalues -- 1.46037 1.46192 1.47059 1.47850 1.48696 Beta virt. eigenvalues -- 1.49034 1.49718 1.50042 1.51200 1.52160 Beta virt. eigenvalues -- 1.52428 1.53456 1.54181 1.54314 1.54827 Beta virt. eigenvalues -- 1.55128 1.55744 1.56453 1.57104 1.58002 Beta virt. eigenvalues -- 1.58368 1.59127 1.59287 1.60375 1.60795 Beta virt. eigenvalues -- 1.61517 1.61875 1.63169 1.63621 1.64337 Beta virt. eigenvalues -- 1.65087 1.65504 1.65913 1.66749 1.67167 Beta virt. eigenvalues -- 1.67901 1.69124 1.69821 1.70620 1.71104 Beta virt. eigenvalues -- 1.71787 1.72646 1.72672 1.73153 1.74030 Beta virt. eigenvalues -- 1.74411 1.74810 1.76083 1.76984 1.78003 Beta virt. eigenvalues -- 1.79009 1.79239 1.79541 1.80906 1.81211 Beta virt. eigenvalues -- 1.81997 1.83812 1.84327 1.84726 1.86060 Beta virt. eigenvalues -- 1.86174 1.86527 1.87353 1.88696 1.89658 Beta virt. eigenvalues -- 1.90208 1.90769 1.91169 1.92594 1.93616 Beta virt. eigenvalues -- 1.94162 1.94213 1.95494 1.96694 1.97248 Beta virt. eigenvalues -- 1.98069 1.98792 2.00212 2.00878 2.01252 Beta virt. eigenvalues -- 2.02755 2.03288 2.04997 2.05853 2.06074 Beta virt. eigenvalues -- 2.06998 2.07443 2.08737 2.09064 2.10407 Beta virt. eigenvalues -- 2.12249 2.12427 2.12677 2.13026 2.14513 Beta virt. eigenvalues -- 2.14983 2.15865 2.17311 2.18104 2.18418 Beta virt. eigenvalues -- 2.19747 2.20906 2.21126 2.22270 2.22992 Beta virt. eigenvalues -- 2.23407 2.23825 2.24227 2.26367 2.27323 Beta virt. eigenvalues -- 2.28530 2.28974 2.30383 2.31574 2.32290 Beta virt. eigenvalues -- 2.33699 2.34764 2.35267 2.35480 2.36385 Beta virt. eigenvalues -- 2.36937 2.38064 2.39930 2.40393 2.42522 Beta virt. eigenvalues -- 2.44275 2.44923 2.46118 2.47204 2.49475 Beta virt. eigenvalues -- 2.49746 2.51155 2.52277 2.52991 2.56128 Beta virt. eigenvalues -- 2.57394 2.58492 2.60024 2.60542 2.63031 Beta virt. eigenvalues -- 2.63630 2.64903 2.66733 2.67916 2.68898 Beta virt. eigenvalues -- 2.69647 2.72514 2.73900 2.74971 2.76097 Beta virt. eigenvalues -- 2.77286 2.80020 2.82760 2.83716 2.86098 Beta virt. eigenvalues -- 2.88324 2.89708 2.91718 2.92831 2.94471 Beta virt. eigenvalues -- 2.97350 2.98177 2.99409 3.01000 3.02887 Beta virt. eigenvalues -- 3.04774 3.06866 3.08939 3.09733 3.12161 Beta virt. eigenvalues -- 3.15640 3.15856 3.19316 3.20113 3.23767 Beta virt. eigenvalues -- 3.24161 3.25925 3.26610 3.27563 3.28341 Beta virt. eigenvalues -- 3.31583 3.33970 3.34007 3.36254 3.36611 Beta virt. eigenvalues -- 3.38184 3.39267 3.39828 3.41617 3.42163 Beta virt. eigenvalues -- 3.44613 3.45627 3.45839 3.46712 3.48169 Beta virt. eigenvalues -- 3.48412 3.50571 3.51354 3.52784 3.53392 Beta virt. eigenvalues -- 3.54281 3.55591 3.57772 3.58371 3.59062 Beta virt. eigenvalues -- 3.60087 3.60823 3.62583 3.62713 3.63937 Beta virt. eigenvalues -- 3.64483 3.65779 3.66699 3.68216 3.68909 Beta virt. eigenvalues -- 3.69714 3.71283 3.72556 3.73230 3.73954 Beta virt. eigenvalues -- 3.74753 3.75860 3.76417 3.76753 3.78339 Beta virt. eigenvalues -- 3.78828 3.80967 3.81873 3.83656 3.84220 Beta virt. eigenvalues -- 3.85361 3.85836 3.86639 3.87832 3.90000 Beta virt. eigenvalues -- 3.90746 3.91932 3.93100 3.93821 3.94742 Beta virt. eigenvalues -- 3.95960 3.97511 3.99310 3.99956 4.01672 Beta virt. eigenvalues -- 4.02605 4.03836 4.04680 4.05150 4.05708 Beta virt. eigenvalues -- 4.07696 4.08929 4.09762 4.10944 4.12654 Beta virt. eigenvalues -- 4.13057 4.14606 4.15480 4.16458 4.16664 Beta virt. eigenvalues -- 4.18508 4.18846 4.20060 4.21295 4.22971 Beta virt. eigenvalues -- 4.24145 4.25941 4.27466 4.29228 4.30598 Beta virt. eigenvalues -- 4.32210 4.32968 4.34501 4.34880 4.36772 Beta virt. eigenvalues -- 4.38255 4.39495 4.41426 4.41657 4.42925 Beta virt. eigenvalues -- 4.44993 4.46832 4.48253 4.48570 4.49505 Beta virt. eigenvalues -- 4.51028 4.52917 4.53761 4.54857 4.55295 Beta virt. eigenvalues -- 4.56730 4.57270 4.59359 4.60437 4.61422 Beta virt. eigenvalues -- 4.62283 4.62444 4.64833 4.65149 4.67065 Beta virt. eigenvalues -- 4.69010 4.70313 4.72422 4.73655 4.74263 Beta virt. eigenvalues -- 4.76183 4.76303 4.77645 4.80578 4.81510 Beta virt. eigenvalues -- 4.83531 4.85473 4.87036 4.87318 4.89123 Beta virt. eigenvalues -- 4.90573 4.91040 4.91519 4.94576 4.95559 Beta virt. eigenvalues -- 4.97450 4.98710 4.99702 5.00510 5.02608 Beta virt. eigenvalues -- 5.03814 5.04721 5.06453 5.08320 5.09413 Beta virt. eigenvalues -- 5.10513 5.11249 5.11987 5.15227 5.15983 Beta virt. eigenvalues -- 5.16744 5.18556 5.19688 5.20390 5.22450 Beta virt. eigenvalues -- 5.23921 5.25734 5.25926 5.27279 5.28481 Beta virt. eigenvalues -- 5.30210 5.31772 5.33499 5.34575 5.35863 Beta virt. eigenvalues -- 5.38993 5.39594 5.41225 5.43502 5.44782 Beta virt. eigenvalues -- 5.45832 5.47605 5.50496 5.53086 5.55768 Beta virt. eigenvalues -- 5.57121 5.57712 5.58949 5.61399 5.64352 Beta virt. eigenvalues -- 5.66699 5.67514 5.71634 5.75276 5.77402 Beta virt. eigenvalues -- 5.81294 5.82978 5.85009 5.88054 5.89410 Beta virt. eigenvalues -- 5.91390 5.93603 5.96116 5.97677 5.99238 Beta virt. eigenvalues -- 6.02233 6.04149 6.05695 6.07460 6.08982 Beta virt. eigenvalues -- 6.10237 6.10708 6.20364 6.27219 6.28719 Beta virt. eigenvalues -- 6.32000 6.34678 6.37429 6.39713 6.41618 Beta virt. eigenvalues -- 6.45783 6.50408 6.51132 6.54739 6.56102 Beta virt. eigenvalues -- 6.56843 6.60462 6.61039 6.63139 6.65311 Beta virt. eigenvalues -- 6.68050 6.69256 6.70604 6.72340 6.74196 Beta virt. eigenvalues -- 6.75159 6.76428 6.79207 6.83323 6.87917 Beta virt. eigenvalues -- 6.89131 6.89590 6.90933 6.93304 6.97354 Beta virt. eigenvalues -- 6.99715 7.01472 7.04937 7.08214 7.09948 Beta virt. eigenvalues -- 7.14650 7.19065 7.20090 7.20869 7.24053 Beta virt. eigenvalues -- 7.25873 7.32022 7.37317 7.44147 7.49320 Beta virt. eigenvalues -- 7.54104 7.59776 7.68004 7.82795 7.86046 Beta virt. eigenvalues -- 7.98762 8.15978 8.31821 8.39030 13.63413 Beta virt. eigenvalues -- 15.14406 15.65005 15.91151 17.23140 17.56534 Beta virt. eigenvalues -- 17.95186 18.07642 18.31509 19.52799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.392873 0.427916 0.004507 -0.026817 -0.133328 -0.011638 2 C 0.427916 7.070239 0.389156 0.493250 -0.646039 -0.025466 3 H 0.004507 0.389156 0.366850 -0.002016 -0.027202 -0.037135 4 H -0.026817 0.493250 -0.002016 0.474189 -0.078717 -0.013180 5 C -0.133328 -0.646039 -0.027202 -0.078717 8.025066 -0.818904 6 C -0.011638 -0.025466 -0.037135 -0.013180 -0.818904 6.620636 7 H -0.013476 -0.082287 0.001385 -0.006210 0.013312 0.254690 8 C 0.012139 0.021777 0.009754 -0.001965 -0.108424 -0.308668 9 H 0.000943 0.005962 0.001035 0.000295 -0.027058 -0.001137 10 H 0.000431 0.001993 0.001884 -0.000756 0.071466 -0.110194 11 C -0.000424 -0.003618 0.000515 0.000072 -0.073683 0.012745 12 H -0.000174 -0.000533 -0.000144 0.000142 0.006547 -0.014550 13 H 0.000126 -0.001677 -0.000199 0.000033 0.007255 -0.006019 14 H 0.000009 0.001663 0.000200 -0.000020 -0.017785 0.002952 15 C 0.018873 -0.136580 -0.019476 -0.023704 -1.049213 -0.135019 16 H -0.005076 -0.034188 -0.004253 0.005393 -0.038905 -0.013875 17 H 0.002350 0.018408 0.001956 -0.004369 -0.036326 -0.105630 18 H 0.003855 -0.038543 -0.002439 -0.018838 -0.225945 0.046904 19 O 0.015333 0.001187 -0.000970 -0.026799 -0.501195 0.168196 20 O 0.020395 0.004583 -0.004902 0.006689 -0.157147 0.017208 21 O -0.009088 0.006927 0.022569 0.002613 -0.089613 -0.219692 22 O 0.018773 -0.026324 -0.031104 -0.000734 0.029733 -0.138345 23 H 0.001787 0.003839 0.003105 -0.000866 -0.014968 0.009916 7 8 9 10 11 12 1 H -0.013476 0.012139 0.000943 0.000431 -0.000424 -0.000174 2 C -0.082287 0.021777 0.005962 0.001993 -0.003618 -0.000533 3 H 0.001385 0.009754 0.001035 0.001884 0.000515 -0.000144 4 H -0.006210 -0.001965 0.000295 -0.000756 0.000072 0.000142 5 C 0.013312 -0.108424 -0.027058 0.071466 -0.073683 0.006547 6 C 0.254690 -0.308668 -0.001137 -0.110194 0.012745 -0.014550 7 H 0.700241 -0.189291 -0.002132 0.008365 -0.019525 -0.005094 8 C -0.189291 6.408701 0.388307 0.467143 -0.136066 -0.002774 9 H -0.002132 0.388307 0.372651 -0.023194 -0.033493 -0.000563 10 H 0.008365 0.467143 -0.023194 0.580659 -0.093291 -0.016101 11 C -0.019525 -0.136066 -0.033493 -0.093291 6.227355 0.406106 12 H -0.005094 -0.002774 -0.000563 -0.016101 0.406106 0.353926 13 H -0.007845 -0.010102 -0.007628 -0.008517 0.395725 0.016254 14 H -0.002372 -0.036109 -0.001996 -0.004048 0.425738 -0.010954 15 C 0.031939 -0.010945 -0.009838 -0.054560 0.004807 0.000783 16 H 0.008538 -0.010959 -0.002970 -0.005830 0.001653 0.000246 17 H -0.000412 0.008115 0.007214 -0.018453 -0.000351 0.000322 18 H -0.001389 0.005723 -0.001399 -0.000333 -0.000228 -0.000101 19 O -0.013133 0.047492 -0.008462 -0.004876 0.008245 -0.000514 20 O -0.029301 0.007580 0.012525 -0.005077 0.000591 0.000533 21 O -0.133649 0.094933 0.002965 -0.002440 0.000117 0.000574 22 O 0.026689 0.007638 -0.001549 -0.003767 -0.000612 -0.001737 23 H 0.009087 -0.002427 0.000757 -0.001668 0.002650 0.001695 13 14 15 16 17 18 1 H 0.000126 0.000009 0.018873 -0.005076 0.002350 0.003855 2 C -0.001677 0.001663 -0.136580 -0.034188 0.018408 -0.038543 3 H -0.000199 0.000200 -0.019476 -0.004253 0.001956 -0.002439 4 H 0.000033 -0.000020 -0.023704 0.005393 -0.004369 -0.018838 5 C 0.007255 -0.017785 -1.049213 -0.038905 -0.036326 -0.225945 6 C -0.006019 0.002952 -0.135019 -0.013875 -0.105630 0.046904 7 H -0.007845 -0.002372 0.031939 0.008538 -0.000412 -0.001389 8 C -0.010102 -0.036109 -0.010945 -0.010959 0.008115 0.005723 9 H -0.007628 -0.001996 -0.009838 -0.002970 0.007214 -0.001399 10 H -0.008517 -0.004048 -0.054560 -0.005830 -0.018453 -0.000333 11 C 0.395725 0.425738 0.004807 0.001653 -0.000351 -0.000228 12 H 0.016254 -0.010954 0.000783 0.000246 0.000322 -0.000101 13 H 0.362477 -0.004399 0.001673 0.000167 0.000284 0.000094 14 H -0.004399 0.374011 0.000898 -0.000153 -0.000338 -0.000022 15 C 0.001673 0.000898 7.231497 0.405416 0.400882 0.545469 16 H 0.000167 -0.000153 0.405416 0.382203 -0.023445 0.000827 17 H 0.000284 -0.000338 0.400882 -0.023445 0.460571 -0.020211 18 H 0.000094 -0.000022 0.545469 0.000827 -0.020211 0.468646 19 O 0.000487 0.001394 0.082097 -0.000543 0.024664 0.032502 20 O 0.001814 0.000319 0.021687 0.000718 -0.003322 -0.002070 21 O 0.002828 0.002885 0.069913 0.024176 0.009676 0.005531 22 O -0.001626 0.000509 -0.000661 0.001069 -0.000057 0.000069 23 H -0.001051 0.000016 -0.000831 -0.000597 0.000226 -0.000166 19 20 21 22 23 1 H 0.015333 0.020395 -0.009088 0.018773 0.001787 2 C 0.001187 0.004583 0.006927 -0.026324 0.003839 3 H -0.000970 -0.004902 0.022569 -0.031104 0.003105 4 H -0.026799 0.006689 0.002613 -0.000734 -0.000866 5 C -0.501195 -0.157147 -0.089613 0.029733 -0.014968 6 C 0.168196 0.017208 -0.219692 -0.138345 0.009916 7 H -0.013133 -0.029301 -0.133649 0.026689 0.009087 8 C 0.047492 0.007580 0.094933 0.007638 -0.002427 9 H -0.008462 0.012525 0.002965 -0.001549 0.000757 10 H -0.004876 -0.005077 -0.002440 -0.003767 -0.001668 11 C 0.008245 0.000591 0.000117 -0.000612 0.002650 12 H -0.000514 0.000533 0.000574 -0.001737 0.001695 13 H 0.000487 0.001814 0.002828 -0.001626 -0.001051 14 H 0.001394 0.000319 0.002885 0.000509 0.000016 15 C 0.082097 0.021687 0.069913 -0.000661 -0.000831 16 H -0.000543 0.000718 0.024176 0.001069 -0.000597 17 H 0.024664 -0.003322 0.009676 -0.000057 0.000226 18 H 0.032502 -0.002070 0.005531 0.000069 -0.000166 19 O 8.745048 -0.248492 0.017636 -0.001979 0.000063 20 O -0.248492 8.786156 0.012213 0.001654 -0.000088 21 O 0.017636 0.012213 8.853856 -0.131231 0.018316 22 O -0.001979 0.001654 -0.131231 8.479614 0.092967 23 H 0.000063 -0.000088 0.018316 0.092967 0.734519 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002211 -0.005246 -0.001236 0.000635 -0.007732 0.006251 2 C -0.005246 0.007917 0.004081 -0.001291 -0.002010 0.006155 3 H -0.001236 0.004081 0.002108 -0.003773 0.015886 -0.006440 4 H 0.000635 -0.001291 -0.003773 0.005437 -0.010532 0.000534 5 C -0.007732 -0.002010 0.015886 -0.010532 -0.070708 0.071873 6 C 0.006251 0.006155 -0.006440 0.000534 0.071873 -0.003008 7 H -0.002837 0.002405 0.002631 -0.000631 0.006925 -0.022612 8 C -0.000805 0.002495 0.001249 -0.000157 -0.004244 -0.008505 9 H 0.000076 0.000886 0.000043 -0.000008 0.001226 0.000494 10 H -0.000308 -0.000194 0.000474 -0.000067 -0.006800 -0.002326 11 C 0.000217 0.000498 -0.000222 0.000098 0.005562 -0.004058 12 H 0.000019 0.000070 -0.000011 0.000000 -0.001163 0.002676 13 H 0.000077 0.000000 -0.000068 0.000020 -0.001715 0.002098 14 H 0.000016 0.000061 -0.000003 0.000010 0.002478 -0.002939 15 C 0.005277 -0.002268 -0.009647 0.006293 -0.023761 -0.006395 16 H 0.000391 -0.000058 -0.001068 0.000387 -0.003340 -0.001831 17 H 0.000152 0.000998 0.000050 -0.000044 0.004199 -0.000744 18 H 0.000783 0.001539 -0.001715 0.001221 -0.011120 -0.000547 19 O 0.002245 -0.019525 -0.001284 0.002901 0.017091 -0.027213 20 O -0.005940 0.000608 0.002174 -0.002660 0.012703 0.001384 21 O 0.002091 0.001483 -0.002702 0.000696 -0.001348 0.003746 22 O -0.000111 0.000660 0.000047 0.000011 -0.001129 -0.000015 23 H -0.000061 -0.000078 0.000096 -0.000030 -0.000510 0.000382 7 8 9 10 11 12 1 H -0.002837 -0.000805 0.000076 -0.000308 0.000217 0.000019 2 C 0.002405 0.002495 0.000886 -0.000194 0.000498 0.000070 3 H 0.002631 0.001249 0.000043 0.000474 -0.000222 -0.000011 4 H -0.000631 -0.000157 -0.000008 -0.000067 0.000098 0.000000 5 C 0.006925 -0.004244 0.001226 -0.006800 0.005562 -0.001163 6 C -0.022612 -0.008505 0.000494 -0.002326 -0.004058 0.002676 7 H 0.013113 0.010164 -0.002441 0.003336 -0.001383 -0.000686 8 C 0.010164 0.006661 -0.001836 0.005982 -0.000122 -0.003716 9 H -0.002441 -0.001836 0.003976 -0.004978 0.000229 0.000431 10 H 0.003336 0.005982 -0.004978 0.009460 -0.000341 -0.001713 11 C -0.001383 -0.000122 0.000229 -0.000341 -0.004083 0.001479 12 H -0.000686 -0.003716 0.000431 -0.001713 0.001479 0.001824 13 H 0.000597 -0.001050 0.000036 0.000046 0.000924 -0.000952 14 H -0.000357 0.002183 0.000319 0.000749 -0.001421 0.000557 15 C -0.004420 -0.003301 0.001247 -0.002541 0.000339 0.000238 16 H -0.000742 0.000383 -0.000041 -0.000082 -0.000004 0.000027 17 H 0.000234 0.000277 -0.000088 0.001478 -0.000269 0.000091 18 H -0.000393 -0.000719 0.000169 -0.000620 0.000134 -0.000019 19 O 0.007621 0.009404 -0.009296 0.006061 -0.000992 -0.000210 20 O -0.004826 -0.005975 0.004101 -0.001308 -0.000866 0.000220 21 O -0.007837 -0.006799 0.001877 -0.004910 0.002145 0.000876 22 O -0.000242 -0.000205 0.000007 -0.000131 0.000186 0.000095 23 H 0.000317 0.000081 0.000013 -0.000039 -0.000012 -0.000037 13 14 15 16 17 18 1 H 0.000077 0.000016 0.005277 0.000391 0.000152 0.000783 2 C 0.000000 0.000061 -0.002268 -0.000058 0.000998 0.001539 3 H -0.000068 -0.000003 -0.009647 -0.001068 0.000050 -0.001715 4 H 0.000020 0.000010 0.006293 0.000387 -0.000044 0.001221 5 C -0.001715 0.002478 -0.023761 -0.003340 0.004199 -0.011120 6 C 0.002098 -0.002939 -0.006395 -0.001831 -0.000744 -0.000547 7 H 0.000597 -0.000357 -0.004420 -0.000742 0.000234 -0.000393 8 C -0.001050 0.002183 -0.003301 0.000383 0.000277 -0.000719 9 H 0.000036 0.000319 0.001247 -0.000041 -0.000088 0.000169 10 H 0.000046 0.000749 -0.002541 -0.000082 0.001478 -0.000620 11 C 0.000924 -0.001421 0.000339 -0.000004 -0.000269 0.000134 12 H -0.000952 0.000557 0.000238 0.000027 0.000091 -0.000019 13 H 0.000273 0.000629 0.000278 0.000035 -0.000024 0.000022 14 H 0.000629 -0.001985 -0.000276 -0.000043 -0.000065 0.000008 15 C 0.000278 -0.000276 0.027570 0.002242 -0.003284 0.006988 16 H 0.000035 -0.000043 0.002242 -0.002206 0.001808 0.002243 17 H -0.000024 -0.000065 -0.003284 0.001808 -0.001573 -0.002054 18 H 0.000022 0.000008 0.006988 0.002243 -0.002054 0.002128 19 O -0.000228 -0.000372 0.011629 0.001066 -0.000934 0.003200 20 O 0.000490 -0.000050 -0.002793 -0.000010 -0.000138 -0.000219 21 O -0.000319 0.000384 0.003171 0.000609 -0.000645 0.000637 22 O 0.000006 0.000003 0.000023 0.000018 0.000024 -0.000037 23 H -0.000025 0.000020 0.000023 0.000011 0.000002 -0.000003 19 20 21 22 23 1 H 0.002245 -0.005940 0.002091 -0.000111 -0.000061 2 C -0.019525 0.000608 0.001483 0.000660 -0.000078 3 H -0.001284 0.002174 -0.002702 0.000047 0.000096 4 H 0.002901 -0.002660 0.000696 0.000011 -0.000030 5 C 0.017091 0.012703 -0.001348 -0.001129 -0.000510 6 C -0.027213 0.001384 0.003746 -0.000015 0.000382 7 H 0.007621 -0.004826 -0.007837 -0.000242 0.000317 8 C 0.009404 -0.005975 -0.006799 -0.000205 0.000081 9 H -0.009296 0.004101 0.001877 0.000007 0.000013 10 H 0.006061 -0.001308 -0.004910 -0.000131 -0.000039 11 C -0.000992 -0.000866 0.002145 0.000186 -0.000012 12 H -0.000210 0.000220 0.000876 0.000095 -0.000037 13 H -0.000228 0.000490 -0.000319 0.000006 -0.000025 14 H -0.000372 -0.000050 0.000384 0.000003 0.000020 15 C 0.011629 -0.002793 0.003171 0.000023 0.000023 16 H 0.001066 -0.000010 0.000609 0.000018 0.000011 17 H -0.000934 -0.000138 -0.000645 0.000024 0.000002 18 H 0.003200 -0.000219 0.000637 -0.000037 -0.000003 19 O 0.454613 -0.166022 -0.003770 -0.000138 0.000052 20 O -0.166022 0.879373 0.002227 0.000042 -0.000032 21 O -0.003770 0.002227 0.010203 0.000430 -0.000198 22 O -0.000138 0.000042 0.000430 0.000478 -0.000093 23 H 0.000052 -0.000032 -0.000198 -0.000093 0.000158 Mulliken charges and spin densities: 1 2 1 H 0.279712 -0.003835 2 C -1.451643 -0.000813 3 H 0.326925 0.000670 4 H 0.222315 -0.000951 5 C 1.891073 -0.008170 6 C 0.826206 0.008962 7 H 0.451869 -0.002064 8 C -0.661574 0.001445 9 H 0.328764 -0.003557 10 H 0.221163 0.001227 11 C -1.125026 -0.001959 12 H 0.266113 0.000095 13 H 0.259847 0.001151 14 H 0.267600 -0.000099 15 C -1.375109 0.006631 16 H 0.310388 -0.000206 17 H 0.278245 -0.000549 18 H 0.202064 0.001627 19 O -0.337381 0.285898 20 O -0.444268 0.712482 21 O -0.562015 0.002049 22 O -0.318989 -0.000071 23 H 0.143720 0.000036 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.622691 -0.004928 5 C 1.891073 -0.008170 6 C 1.278076 0.006898 8 C -0.111647 -0.000884 11 C -0.331466 -0.000812 15 C -0.584412 0.007503 19 O -0.337381 0.285898 20 O -0.444268 0.712482 21 O -0.562015 0.002049 22 O -0.175269 -0.000035 Electronic spatial extent (au): = 1575.6261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8543 Y= 0.9783 Z= 0.9620 Tot= 2.3067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5575 YY= -63.7035 ZZ= -61.4146 XY= -2.2655 XZ= -5.1366 YZ= -4.1366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6677 YY= -2.4783 ZZ= -0.1894 XY= -2.2655 XZ= -5.1366 YZ= -4.1366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2922 YYY= 8.8101 ZZZ= -3.6909 XYY= 14.4283 XXY= 17.8447 XXZ= -3.0174 XZZ= 3.3848 YZZ= 5.5292 YYZ= -2.8398 XYZ= -3.1773 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -959.0242 YYYY= -641.2710 ZZZZ= -369.1235 XXXY= 44.9907 XXXZ= -11.2995 YYYX= 42.3757 YYYZ= -16.3064 ZZZX= -0.3732 ZZZY= -4.2883 XXYY= -250.9820 XXZZ= -225.0671 YYZZ= -167.5020 XXYZ= -21.7867 YYXZ= -16.5336 ZZXY= 8.8018 N-N= 6.091099932514D+02 E-N=-2.475956791447D+03 KE= 5.337081186091D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.42243 -0.15073 -0.14091 2 C(13) 0.00196 2.20674 0.78742 0.73609 3 H(1) -0.00041 -1.84443 -0.65814 -0.61523 4 H(1) -0.00025 -1.10008 -0.39254 -0.36695 5 C(13) -0.00893 -10.04364 -3.58382 -3.35020 6 C(13) 0.00275 3.09051 1.10277 1.03088 7 H(1) 0.00015 0.67230 0.23989 0.22425 8 C(13) -0.00041 -0.45623 -0.16279 -0.15218 9 H(1) 0.00002 0.09978 0.03561 0.03328 10 H(1) 0.00007 0.31051 0.11080 0.10358 11 C(13) -0.00005 -0.05115 -0.01825 -0.01706 12 H(1) 0.00006 0.27204 0.09707 0.09074 13 H(1) 0.00001 0.02821 0.01007 0.00941 14 H(1) 0.00003 0.15174 0.05415 0.05062 15 C(13) -0.00101 -1.13843 -0.40622 -0.37974 16 H(1) -0.00046 -2.05363 -0.73278 -0.68502 17 H(1) -0.00013 -0.56857 -0.20288 -0.18966 18 H(1) -0.00006 -0.27879 -0.09948 -0.09299 19 O(17) 0.03996 -24.22089 -8.64262 -8.07922 20 O(17) 0.03837 -23.25946 -8.29955 -7.75852 21 O(17) 0.00047 -0.28199 -0.10062 -0.09406 22 O(17) 0.00020 -0.12378 -0.04417 -0.04129 23 H(1) 0.00002 0.08324 0.02970 0.02776 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.008067 0.013806 -0.005739 2 Atom -0.011824 0.015826 -0.004002 3 Atom -0.003168 0.005290 -0.002122 4 Atom -0.002218 0.006541 -0.004323 5 Atom -0.004525 0.005576 -0.001051 6 Atom 0.014642 -0.010831 -0.003811 7 Atom 0.007125 -0.001673 -0.005452 8 Atom 0.005196 -0.003102 -0.002094 9 Atom 0.007572 -0.005394 -0.002178 10 Atom 0.001871 -0.002337 0.000466 11 Atom 0.003306 -0.001755 -0.001551 12 Atom 0.002105 -0.001063 -0.001042 13 Atom 0.004024 -0.002065 -0.001959 14 Atom 0.001931 -0.001053 -0.000878 15 Atom -0.003662 -0.001586 0.005248 16 Atom -0.001923 -0.000128 0.002051 17 Atom -0.003614 -0.004349 0.007963 18 Atom -0.003617 -0.001709 0.005326 19 Atom 1.166927 -0.319543 -0.847383 20 Atom 2.178619 -0.663453 -1.515166 21 Atom 0.010273 -0.004953 -0.005320 22 Atom -0.000079 0.001093 -0.001014 23 Atom 0.000354 0.000677 -0.001031 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000331 -0.000259 -0.001486 2 Atom -0.005212 0.004013 -0.005735 3 Atom 0.000871 0.000608 0.002341 4 Atom -0.006029 -0.001756 0.003459 5 Atom 0.004918 0.003600 0.008448 6 Atom 0.007512 -0.010547 0.003938 7 Atom 0.010748 0.000384 0.000080 8 Atom 0.000986 0.004345 0.000669 9 Atom -0.004669 0.006879 -0.002224 10 Atom 0.000493 0.003362 0.000288 11 Atom -0.000089 0.000948 0.000092 12 Atom 0.000565 0.000575 0.000117 13 Atom -0.000374 -0.000212 0.000069 14 Atom -0.000576 0.000833 -0.000148 15 Atom 0.000617 0.002458 0.005653 16 Atom 0.000764 0.001268 0.003134 17 Atom 0.000355 0.002997 0.001909 18 Atom -0.001113 -0.002099 0.004721 19 Atom -0.921319 0.128916 -0.036304 20 Atom -1.746334 0.226558 -0.113644 21 Atom -0.002938 -0.006169 0.000436 22 Atom 0.002956 -0.000342 0.000091 23 Atom 0.001582 0.000032 -0.000020 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0081 -4.320 -1.541 -1.441 0.9945 -0.0080 0.1040 1 H(1) Bbb -0.0058 -3.109 -1.109 -1.037 -0.1031 0.0768 0.9917 Bcc 0.0139 7.429 2.651 2.478 0.0159 0.9970 -0.0755 Baa -0.0138 -1.849 -0.660 -0.617 0.9399 0.1024 -0.3257 2 C(13) Bbb -0.0048 -0.645 -0.230 -0.215 0.2785 0.3219 0.9049 Bcc 0.0186 2.495 0.890 0.832 -0.1975 0.9412 -0.2740 Baa -0.0035 -1.843 -0.657 -0.615 0.8825 0.0376 -0.4689 3 H(1) Bbb -0.0026 -1.400 -0.499 -0.467 0.4577 -0.2982 0.8376 Bcc 0.0061 3.242 1.157 1.081 0.1083 0.9538 0.2803 Baa -0.0053 -2.844 -1.015 -0.949 -0.0058 -0.2824 0.9593 4 H(1) Bbb -0.0053 -2.822 -1.007 -0.941 0.8983 0.4200 0.1290 Bcc 0.0106 5.667 2.022 1.890 -0.4394 0.8625 0.2513 Baa -0.0069 -0.929 -0.332 -0.310 -0.4779 -0.3550 0.8035 5 C(13) Bbb -0.0065 -0.870 -0.310 -0.290 0.8174 -0.5147 0.2588 Bcc 0.0134 1.799 0.642 0.600 0.3217 0.7804 0.5361 Baa -0.0169 -2.273 -0.811 -0.758 -0.3581 0.7754 -0.5202 6 C(13) Bbb -0.0034 -0.457 -0.163 -0.152 0.1970 0.6073 0.7696 Bcc 0.0203 2.730 0.974 0.911 0.9127 0.1731 -0.3702 Baa -0.0089 -4.745 -1.693 -1.583 -0.5574 0.8292 0.0427 7 H(1) Bbb -0.0055 -2.909 -1.038 -0.970 0.0086 -0.0457 0.9989 Bcc 0.0143 7.655 2.731 2.553 0.8302 0.5571 0.0183 Baa -0.0042 -0.558 -0.199 -0.186 -0.3955 -0.1987 0.8967 8 C(13) Bbb -0.0032 -0.429 -0.153 -0.143 -0.1840 0.9737 0.1346 Bcc 0.0074 0.987 0.352 0.329 0.8998 0.1118 0.4217 Baa -0.0069 -3.682 -1.314 -1.228 0.3056 0.9522 0.0034 9 H(1) Bbb -0.0057 -3.047 -1.087 -1.017 -0.4191 0.1313 0.8984 Bcc 0.0126 6.729 2.401 2.245 0.8550 -0.2760 0.4391 Baa -0.0024 -1.296 -0.462 -0.432 -0.3524 0.8788 0.3218 10 H(1) Bbb -0.0022 -1.184 -0.423 -0.395 -0.5258 -0.4703 0.7087 Bcc 0.0046 2.480 0.885 0.827 0.7742 0.0805 0.6278 Baa -0.0019 -0.248 -0.089 -0.083 0.1324 0.7487 -0.6496 11 C(13) Bbb -0.0016 -0.219 -0.078 -0.073 -0.1295 0.6628 0.7375 Bcc 0.0035 0.468 0.167 0.156 0.9827 -0.0135 0.1847 Baa -0.0012 -0.625 -0.223 -0.208 -0.0536 0.8477 -0.5277 12 H(1) Bbb -0.0011 -0.605 -0.216 -0.202 -0.2355 0.5028 0.8317 Bcc 0.0023 1.230 0.439 0.410 0.9704 0.1689 0.1727 Baa -0.0021 -1.126 -0.402 -0.376 0.0442 0.9307 -0.3631 13 H(1) Bbb -0.0019 -1.038 -0.370 -0.346 0.0557 0.3606 0.9311 Bcc 0.0041 2.163 0.772 0.722 0.9975 -0.0614 -0.0359 Baa -0.0012 -0.620 -0.221 -0.207 0.2119 0.9704 -0.1162 14 H(1) Bbb -0.0011 -0.589 -0.210 -0.197 -0.2316 0.1654 0.9587 Bcc 0.0023 1.209 0.431 0.403 0.9495 -0.1762 0.2597 Baa -0.0052 -0.696 -0.248 -0.232 0.5226 0.6920 -0.4980 15 C(13) Bbb -0.0037 -0.500 -0.178 -0.167 0.8308 -0.5444 0.1153 Bcc 0.0089 1.196 0.427 0.399 0.1913 0.4740 0.8595 Baa -0.0024 -1.295 -0.462 -0.432 0.5271 0.6189 -0.5824 16 H(1) Bbb -0.0022 -1.166 -0.416 -0.389 0.8208 -0.5484 0.1601 Bcc 0.0046 2.461 0.878 0.821 0.2203 0.5624 0.7970 Baa -0.0047 -2.489 -0.888 -0.830 0.2702 0.9404 -0.2063 17 H(1) Bbb -0.0043 -2.299 -0.820 -0.767 0.9342 -0.3080 -0.1802 Bcc 0.0090 4.789 1.709 1.597 0.2330 0.1440 0.9617 Baa -0.0041 -2.209 -0.788 -0.737 0.7466 0.6465 -0.1569 18 H(1) Bbb -0.0040 -2.153 -0.768 -0.718 0.6353 -0.6228 0.4566 Bcc 0.0082 4.362 1.556 1.455 -0.1975 0.4406 0.8757 Baa -0.8597 62.206 22.197 20.750 -0.1433 -0.1790 0.9734 19 O(17) Bbb -0.7548 54.618 19.489 18.219 0.4092 0.8848 0.2229 Bcc 1.6145 -116.824 -41.686 -38.968 0.9011 -0.4303 0.0535 Baa -1.5301 110.717 39.507 36.931 0.0127 0.1551 0.9878 20 O(17) Bbb -1.4931 108.038 38.551 36.038 0.4323 0.8900 -0.1453 Bcc 3.0232 -218.755 -78.057 -72.969 0.9017 -0.4288 0.0557 Baa -0.0076 0.550 0.196 0.184 0.3518 0.2413 0.9045 21 O(17) Bbb -0.0053 0.383 0.137 0.128 0.0688 0.9569 -0.2820 Bcc 0.0129 -0.933 -0.333 -0.311 0.9335 -0.1615 -0.3200 Baa -0.0026 0.186 0.066 0.062 0.7599 -0.6177 0.2026 22 O(17) Bbb -0.0010 0.069 0.025 0.023 -0.1363 0.1533 0.9787 Bcc 0.0035 -0.255 -0.091 -0.085 0.6356 0.7713 -0.0323 Baa -0.0011 -0.585 -0.209 -0.195 0.6444 -0.5804 -0.4980 23 H(1) Bbb -0.0010 -0.539 -0.192 -0.180 0.3683 -0.3352 0.8672 Bcc 0.0021 1.123 0.401 0.375 0.6702 0.7422 0.0022 --------------------------------------------------------------------------------- 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 0.000141661 -0.000487559 0.003539917 2 6 0.000702944 -0.000917541 0.000801584 3 1 -0.000784350 -0.003389473 -0.000813069 4 1 0.003850522 -0.000084616 -0.000497450 5 6 -0.001811072 -0.005035805 -0.002396635 6 6 0.002828586 0.004339441 0.002657535 7 1 -0.000516413 -0.000321104 0.002790915 8 6 -0.000859861 0.000524208 -0.001049150 9 1 0.001862707 0.003309070 0.000125834 10 1 -0.000785018 -0.000097501 -0.003618780 11 6 -0.000698199 0.000125058 0.000208000 12 1 -0.002716448 -0.002850894 -0.000131342 13 1 -0.000121117 0.001103502 0.003988123 14 1 -0.002386044 0.003204206 -0.001591545 15 6 0.000439117 0.000326915 -0.000950470 16 1 -0.001460387 -0.002647922 -0.002165484 17 1 -0.000767055 0.002873391 -0.002158435 18 1 0.003636361 -0.000129827 -0.001420677 19 8 0.003342320 0.004721071 -0.016998935 20 8 0.000650890 0.003559711 0.021281005 21 8 -0.006146383 0.005138238 -0.013010832 22 8 0.012926208 -0.010875381 0.008333852 23 1 -0.011328968 -0.002387189 0.003076040 ------------------------------------------------------------------- Cartesian Forces: Max 0.021281005 RMS 0.005057641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021524690 RMS 0.003740047 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00304 0.00331 0.00396 0.00420 Eigenvalues --- 0.00423 0.00497 0.01187 0.03485 0.03680 Eigenvalues --- 0.03955 0.04781 0.04800 0.05441 0.05541 Eigenvalues --- 0.05541 0.05617 0.05765 0.05779 0.06241 Eigenvalues --- 0.06926 0.07667 0.08337 0.12209 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16363 Eigenvalues --- 0.16874 0.16962 0.19563 0.21921 0.25000 Eigenvalues --- 0.25000 0.27076 0.28973 0.29156 0.29782 Eigenvalues --- 0.29806 0.32594 0.33998 0.34005 0.34129 Eigenvalues --- 0.34134 0.34171 0.34182 0.34225 0.34272 Eigenvalues --- 0.34307 0.34346 0.34464 0.34534 0.36928 Eigenvalues --- 0.39837 0.52409 0.61324 RFO step: Lambda=-4.10762318D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03538279 RMS(Int)= 0.00061774 Iteration 2 RMS(Cart)= 0.00063922 RMS(Int)= 0.00000983 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06438 -0.00350 0.00000 -0.01001 -0.01001 2.05438 R2 2.06554 -0.00351 0.00000 -0.01007 -0.01007 2.05547 R3 2.07024 -0.00385 0.00000 -0.01112 -0.01112 2.05912 R4 2.88400 -0.00693 0.00000 -0.02294 -0.02294 2.86106 R5 2.94205 -0.00816 0.00000 -0.02967 -0.02967 2.91237 R6 2.88352 -0.00690 0.00000 -0.02284 -0.02284 2.86068 R7 2.83070 -0.01007 0.00000 -0.03052 -0.03052 2.80018 R8 2.06953 -0.00280 0.00000 -0.00808 -0.00808 2.06145 R9 2.90060 -0.00782 0.00000 -0.02661 -0.02661 2.87399 R10 2.71775 -0.00935 0.00000 -0.02324 -0.02324 2.69452 R11 2.07105 -0.00379 0.00000 -0.01096 -0.01096 2.06009 R12 2.07334 -0.00365 0.00000 -0.01062 -0.01062 2.06272 R13 2.89678 -0.00655 0.00000 -0.02217 -0.02217 2.87461 R14 2.07043 -0.00389 0.00000 -0.01125 -0.01125 2.05918 R15 2.07322 -0.00409 0.00000 -0.01189 -0.01189 2.06133 R16 2.07112 -0.00429 0.00000 -0.01241 -0.01241 2.05871 R17 2.06816 -0.00366 0.00000 -0.01054 -0.01054 2.05762 R18 2.06751 -0.00356 0.00000 -0.01025 -0.01025 2.05725 R19 2.06874 -0.00386 0.00000 -0.01112 -0.01112 2.05762 R20 2.49908 -0.02152 0.00000 -0.03487 -0.03487 2.46421 R21 2.75954 -0.01754 0.00000 -0.04697 -0.04697 2.71257 R22 1.84210 -0.01197 0.00000 -0.02265 -0.02265 1.81945 A1 1.89125 0.00070 0.00000 0.00367 0.00365 1.89491 A2 1.90126 0.00071 0.00000 0.00494 0.00494 1.90620 A3 1.94149 -0.00079 0.00000 -0.00477 -0.00478 1.93671 A4 1.89873 0.00056 0.00000 0.00339 0.00339 1.90211 A5 1.91689 -0.00071 0.00000 -0.00465 -0.00466 1.91224 A6 1.91356 -0.00042 0.00000 -0.00227 -0.00227 1.91129 A7 1.97118 -0.00010 0.00000 -0.00285 -0.00286 1.96832 A8 1.95528 0.00045 0.00000 0.00229 0.00226 1.95753 A9 1.88922 0.00006 0.00000 0.00408 0.00406 1.89329 A10 1.97971 -0.00065 0.00000 -0.00670 -0.00670 1.97301 A11 1.85514 0.00004 0.00000 0.00006 0.00007 1.85521 A12 1.79973 0.00024 0.00000 0.00433 0.00432 1.80405 A13 1.88496 0.00042 0.00000 0.00162 0.00162 1.88658 A14 2.00378 -0.00175 0.00000 -0.01139 -0.01140 1.99238 A15 1.92517 0.00032 0.00000 -0.00019 -0.00021 1.92496 A16 1.92067 0.00053 0.00000 0.00322 0.00320 1.92388 A17 1.89056 -0.00005 0.00000 0.00638 0.00637 1.89693 A18 1.83600 0.00060 0.00000 0.00131 0.00128 1.83728 A19 1.88869 0.00045 0.00000 0.00119 0.00120 1.88989 A20 1.90321 0.00012 0.00000 -0.00343 -0.00343 1.89978 A21 1.96960 -0.00180 0.00000 -0.00938 -0.00939 1.96021 A22 1.86421 -0.00016 0.00000 0.00364 0.00362 1.86783 A23 1.91821 0.00066 0.00000 0.00477 0.00476 1.92298 A24 1.91673 0.00080 0.00000 0.00383 0.00378 1.92052 A25 1.94303 -0.00066 0.00000 -0.00449 -0.00450 1.93853 A26 1.94050 -0.00067 0.00000 -0.00450 -0.00451 1.93599 A27 1.93073 -0.00015 0.00000 -0.00010 -0.00010 1.93063 A28 1.88841 0.00054 0.00000 0.00170 0.00168 1.89009 A29 1.87964 0.00051 0.00000 0.00388 0.00388 1.88352 A30 1.87906 0.00053 0.00000 0.00408 0.00408 1.88315 A31 1.90821 -0.00069 0.00000 -0.00470 -0.00471 1.90350 A32 1.95043 -0.00096 0.00000 -0.00602 -0.00603 1.94440 A33 1.92645 -0.00049 0.00000 -0.00233 -0.00234 1.92411 A34 1.89523 0.00071 0.00000 0.00313 0.00311 1.89835 A35 1.89398 0.00064 0.00000 0.00425 0.00425 1.89823 A36 1.88842 0.00087 0.00000 0.00614 0.00613 1.89455 A37 1.97982 -0.00399 0.00000 -0.01572 -0.01572 1.96410 A38 1.90818 -0.00266 0.00000 -0.01046 -0.01046 1.89772 A39 1.74185 -0.00069 0.00000 -0.00418 -0.00418 1.73766 D1 0.92424 0.00011 0.00000 -0.00193 -0.00192 0.92232 D2 -3.09753 -0.00049 0.00000 -0.01174 -0.01174 -3.10927 D3 -1.12485 0.00008 0.00000 -0.00296 -0.00295 -1.12780 D4 -1.16948 0.00020 0.00000 -0.00041 -0.00040 -1.16989 D5 1.09194 -0.00040 0.00000 -0.01022 -0.01023 1.08171 D6 3.06462 0.00017 0.00000 -0.00143 -0.00143 3.06318 D7 3.02827 0.00021 0.00000 -0.00032 -0.00032 3.02795 D8 -0.99349 -0.00039 0.00000 -0.01013 -0.01014 -1.00363 D9 0.97918 0.00017 0.00000 -0.00135 -0.00135 0.97784 D10 -0.96894 -0.00031 0.00000 -0.01994 -0.01993 -0.98887 D11 -3.11883 -0.00010 0.00000 -0.01750 -0.01748 -3.13631 D12 1.09414 0.00007 0.00000 -0.01138 -0.01137 1.08277 D13 3.06537 -0.00027 0.00000 -0.01463 -0.01463 3.05074 D14 0.91549 -0.00007 0.00000 -0.01218 -0.01219 0.90330 D15 -1.15473 0.00011 0.00000 -0.00606 -0.00608 -1.16081 D16 1.10010 -0.00026 0.00000 -0.01652 -0.01652 1.08358 D17 -1.04979 -0.00006 0.00000 -0.01408 -0.01408 -1.06387 D18 -3.12001 0.00012 0.00000 -0.00796 -0.00797 -3.12797 D19 -1.24492 0.00017 0.00000 0.00536 0.00537 -1.23956 D20 2.93959 0.00036 0.00000 0.00841 0.00841 2.94799 D21 0.83721 0.00023 0.00000 0.00624 0.00624 0.84345 D22 1.01205 -0.00014 0.00000 -0.00247 -0.00247 1.00959 D23 -1.08662 0.00005 0.00000 0.00058 0.00057 -1.08604 D24 3.09419 -0.00008 0.00000 -0.00160 -0.00159 3.09260 D25 3.01069 -0.00024 0.00000 -0.00292 -0.00292 3.00776 D26 0.91201 -0.00006 0.00000 0.00013 0.00012 0.91213 D27 -1.19037 -0.00019 0.00000 -0.00204 -0.00205 -1.19241 D28 1.00837 -0.00006 0.00000 0.01940 0.01939 1.02776 D29 -1.11387 0.00000 0.00000 0.02052 0.02052 -1.09335 D30 3.08247 0.00060 0.00000 0.02603 0.02603 3.10850 D31 0.76898 0.00004 0.00000 0.00495 0.00495 0.77392 D32 -1.25264 -0.00008 0.00000 0.00183 0.00183 -1.25081 D33 2.89555 0.00003 0.00000 0.00573 0.00572 2.90127 D34 -1.36168 0.00034 0.00000 0.00854 0.00854 -1.35314 D35 2.89989 0.00022 0.00000 0.00541 0.00542 2.90531 D36 0.76490 0.00033 0.00000 0.00931 0.00931 0.77421 D37 2.88859 -0.00018 0.00000 -0.00120 -0.00121 2.88739 D38 0.86698 -0.00030 0.00000 -0.00433 -0.00432 0.86266 D39 -1.26801 -0.00020 0.00000 -0.00043 -0.00043 -1.26845 D40 -1.48881 -0.00082 0.00000 -0.01147 -0.01148 -1.50029 D41 0.57083 -0.00016 0.00000 -0.00582 -0.00582 0.56501 D42 2.62425 0.00074 0.00000 0.00165 0.00166 2.62591 D43 1.03977 -0.00024 0.00000 -0.00615 -0.00614 1.03363 D44 -1.06721 -0.00001 0.00000 -0.00216 -0.00216 -1.06937 D45 3.12906 -0.00013 0.00000 -0.00428 -0.00428 3.12479 D46 -3.13357 -0.00041 0.00000 -0.00758 -0.00758 -3.14116 D47 1.04263 -0.00018 0.00000 -0.00359 -0.00360 1.03903 D48 -1.04428 -0.00030 0.00000 -0.00571 -0.00572 -1.05000 D49 -1.08762 0.00027 0.00000 0.00195 0.00196 -1.08565 D50 3.08859 0.00050 0.00000 0.00594 0.00594 3.09453 D51 1.00168 0.00037 0.00000 0.00382 0.00383 1.00550 D52 -2.05420 0.00080 0.00000 0.08776 0.08776 -1.96644 Item Value Threshold Converged? Maximum Force 0.021525 0.000450 NO RMS Force 0.003740 0.000300 NO Maximum Displacement 0.182700 0.001800 NO RMS Displacement 0.035301 0.001200 NO Predicted change in Energy=-2.101396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.597359 1.216762 -1.410784 2 6 0 -1.731583 1.209502 -0.331997 3 1 0 -1.365147 2.151852 0.069014 4 1 0 -2.792801 1.115691 -0.103238 5 6 0 -0.974591 0.060893 0.300361 6 6 0 0.511293 0.029189 -0.107466 7 1 0 0.562898 -0.016393 -1.196163 8 6 0 1.300397 -1.117675 0.504903 9 1 0 0.703075 -2.025928 0.422955 10 1 0 1.438996 -0.921429 1.569680 11 6 0 2.649967 -1.314638 -0.168778 12 1 0 3.259725 -0.414569 -0.094958 13 1 0 2.526335 -1.558807 -1.224694 14 1 0 3.198060 -2.130285 0.301495 15 6 0 -1.179241 -0.001526 1.798971 16 1 0 -0.655334 0.831802 2.264449 17 1 0 -0.795742 -0.932058 2.213939 18 1 0 -2.238873 0.073600 2.037969 19 8 0 -1.564597 -1.210973 -0.179169 20 8 0 -1.517792 -1.325492 -1.477292 21 8 0 1.170080 1.214990 0.331854 22 8 0 0.991971 2.236111 -0.661146 23 1 0 1.901002 2.322621 -0.966401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087130 0.000000 3 H 1.765820 1.087708 0.000000 4 H 1.774535 1.089640 1.772426 0.000000 5 C 2.156824 1.514006 2.139664 2.140415 0.000000 6 C 2.748705 2.544414 2.838639 3.478152 1.541162 7 H 2.496687 2.741212 3.165331 3.706321 2.146959 8 C 4.185265 3.912679 4.240865 4.702343 2.570298 9 H 4.378315 4.118922 4.675111 4.729461 2.680376 10 H 4.761773 4.267296 4.422700 4.985641 2.898540 11 C 5.098072 5.059239 5.309825 5.961083 3.905074 12 H 5.289982 5.254232 5.291772 6.242983 4.279226 13 H 4.974260 5.156578 5.530488 6.058366 4.147976 14 H 6.093494 5.988060 6.262077 6.825729 4.712991 15 C 3.458552 2.512508 2.768456 2.733157 1.513807 16 H 3.813522 2.835931 2.658252 3.202390 2.133980 17 H 4.289363 3.455990 3.799398 3.681145 2.163266 18 H 3.689480 2.676631 2.993210 2.444904 2.148919 19 O 2.722471 2.431036 3.377864 2.632036 1.481789 20 O 2.544368 2.789910 3.808712 3.077832 2.318875 21 O 3.270399 2.976638 2.715543 3.987930 2.435681 22 O 2.881953 2.929165 2.469056 3.986364 3.086006 23 H 3.695799 3.851906 3.430595 4.922755 3.871581 6 7 8 9 10 6 C 0.000000 7 H 1.090872 0.000000 8 C 1.520848 2.156468 0.000000 9 H 2.131111 2.584459 1.090153 0.000000 10 H 2.139422 3.039165 1.091546 1.753988 0.000000 11 C 2.526570 2.663985 1.521177 2.155567 2.154832 12 H 2.784054 2.940080 2.166370 3.066133 2.518527 13 H 2.798271 2.496986 2.165416 2.501445 3.065466 14 H 3.471209 3.695348 2.160527 2.500118 2.482726 15 C 2.548206 3.464982 3.011479 3.087837 2.784594 16 H 2.762461 3.765550 3.274347 3.661011 2.818287 17 H 2.832182 3.783271 2.710914 2.578881 2.325776 18 H 3.488306 4.279910 4.036813 3.958706 3.838763 19 O 2.419186 2.643395 2.947007 2.483756 3.487675 20 O 2.797993 2.474277 3.451735 3.005628 4.264962 21 O 1.425877 2.054217 2.342702 3.275659 2.483710 22 O 2.325536 2.354595 3.564081 4.407234 3.891847 23 H 2.815829 2.704496 3.789604 4.719663 4.143552 11 12 13 14 15 11 C 0.000000 12 H 1.089669 0.000000 13 H 1.090807 1.767327 0.000000 14 H 1.089423 1.762004 1.762684 0.000000 15 C 4.501015 4.843758 5.029808 5.092623 0.000000 16 H 4.631719 4.737925 5.292650 5.241736 1.088846 17 H 4.206735 4.695275 4.822157 4.587335 1.088650 18 H 5.540550 5.917962 6.001410 6.118226 1.088845 19 O 4.215852 4.890341 4.236725 4.874328 2.350383 20 O 4.368356 5.056214 4.058719 5.104021 3.549846 21 O 2.973166 2.684073 3.457776 3.912095 3.025170 22 O 3.949581 3.534032 4.131980 4.985872 3.971569 23 H 3.798263 3.177696 3.939954 4.808149 4.747299 16 17 18 19 20 16 H 0.000000 17 H 1.770161 0.000000 18 H 1.770243 1.767750 0.000000 19 O 3.312244 2.529011 2.649618 0.000000 20 O 4.404360 3.781710 3.851556 1.304006 0.000000 21 O 2.685869 3.466484 3.979266 3.691192 4.117245 22 O 3.639341 4.636736 4.732866 4.318649 4.432834 23 H 4.381300 5.289605 5.587746 5.011627 5.025723 21 22 23 21 O 0.000000 22 O 1.435430 0.000000 23 H 1.856492 0.962810 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.611504 1.213373 -1.398195 2 6 0 -1.744143 1.196174 -0.319324 3 1 0 -1.384324 2.137943 0.088977 4 1 0 -2.804291 1.092389 -0.089915 5 6 0 -0.977537 0.048182 0.302483 6 6 0 0.507967 0.031177 -0.107600 7 1 0 0.558378 -0.005010 -1.196705 8 6 0 1.306643 -1.114660 0.494190 9 1 0 0.716137 -2.026732 0.405537 10 1 0 1.445250 -0.926171 1.560367 11 6 0 2.656719 -1.295755 -0.182921 12 1 0 3.259713 -0.391705 -0.102478 13 1 0 2.533456 -1.532123 -1.240653 14 1 0 3.211669 -2.111059 0.279845 15 6 0 -1.179586 -0.028180 1.800801 16 1 0 -0.661379 0.805242 2.272451 17 1 0 -0.788428 -0.959159 2.207535 18 1 0 -2.239420 0.036889 2.041844 19 8 0 -1.558523 -1.224138 -0.186758 20 8 0 -1.512682 -1.327564 -1.485847 21 8 0 1.158330 1.218294 0.340628 22 8 0 0.971049 2.246200 -0.643646 23 1 0 1.878963 2.342158 -0.949403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4700493 1.1172394 0.8816683 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 616.2109756842 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 616.1949766603 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005191 0.000579 -0.004002 Ang= -0.75 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -537.182150425 A.U. after 17 cycles NFock= 17 Conv=0.36D-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 -0.000112887 0.000253067 0.000104789 2 6 -0.000653227 0.000544906 0.000011959 3 1 -0.000316685 -0.000005046 -0.000084654 4 1 -0.000109672 0.000263595 -0.000074839 5 6 -0.001841076 -0.003699513 -0.000243322 6 6 0.002353099 0.001095146 0.003133661 7 1 0.000096040 -0.000150039 0.000059703 8 6 -0.000061092 -0.000923646 -0.000657228 9 1 0.000382100 -0.000191451 0.000240257 10 1 0.000062538 -0.000116951 -0.000078124 11 6 0.000322934 -0.000671064 0.000324826 12 1 0.000097598 -0.000004401 -0.000011131 13 1 0.000056174 -0.000049809 -0.000028825 14 1 0.000383550 0.000140356 -0.000279684 15 6 0.000070336 0.000708266 0.001030634 16 1 -0.000172730 -0.000102550 0.000302442 17 1 -0.000294650 0.000211407 0.000135440 18 1 0.000062756 0.000044836 0.000213491 19 8 0.001065538 0.002623139 -0.005447817 20 8 -0.001090190 -0.001400652 0.003805400 21 8 -0.003594934 0.002330345 -0.005279444 22 8 0.004341788 -0.002425370 0.004211739 23 1 -0.001047306 0.001525430 -0.001389274 ------------------------------------------------------------------- Cartesian Forces: Max 0.005447817 RMS 0.001652789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005861470 RMS 0.001051663 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.02D-03 DEPred=-2.10D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 5.0454D-01 4.5643D-01 Trust test= 9.63D-01 RLast= 1.52D-01 DXMaxT set to 4.56D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00304 0.00331 0.00398 0.00420 Eigenvalues --- 0.00424 0.00502 0.01184 0.03539 0.03707 Eigenvalues --- 0.04024 0.04812 0.04870 0.05488 0.05556 Eigenvalues --- 0.05591 0.05660 0.05809 0.05817 0.06223 Eigenvalues --- 0.06921 0.07578 0.08256 0.12132 0.15691 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16195 0.16366 Eigenvalues --- 0.16815 0.16825 0.19568 0.21917 0.23999 Eigenvalues --- 0.25035 0.27445 0.29054 0.29406 0.29792 Eigenvalues --- 0.30866 0.33151 0.33999 0.34039 0.34132 Eigenvalues --- 0.34151 0.34177 0.34213 0.34249 0.34292 Eigenvalues --- 0.34327 0.34439 0.34516 0.35389 0.36781 Eigenvalues --- 0.40756 0.52243 0.58412 RFO step: Lambda=-5.41894532D-04 EMin= 2.30512272D-03 Quartic linear search produced a step of -0.03052. Iteration 1 RMS(Cart)= 0.01434860 RMS(Int)= 0.00013935 Iteration 2 RMS(Cart)= 0.00017654 RMS(Int)= 0.00000922 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05438 -0.00012 0.00031 -0.00194 -0.00163 2.05275 R2 2.05547 -0.00014 0.00031 -0.00202 -0.00172 2.05375 R3 2.05912 0.00007 0.00034 -0.00160 -0.00126 2.05786 R4 2.86106 0.00142 0.00070 0.00090 0.00160 2.86265 R5 2.91237 0.00319 0.00091 0.00662 0.00753 2.91990 R6 2.86068 0.00167 0.00070 0.00174 0.00244 2.86312 R7 2.80018 -0.00051 0.00093 -0.00642 -0.00549 2.79468 R8 2.06145 -0.00005 0.00025 -0.00144 -0.00119 2.06026 R9 2.87399 0.00182 0.00081 0.00178 0.00259 2.87657 R10 2.69452 0.00030 0.00071 -0.00302 -0.00231 2.69221 R11 2.06009 -0.00007 0.00033 -0.00196 -0.00163 2.05846 R12 2.06272 -0.00009 0.00032 -0.00196 -0.00164 2.06108 R13 2.87461 0.00084 0.00068 -0.00080 -0.00012 2.87449 R14 2.05918 0.00005 0.00034 -0.00167 -0.00132 2.05785 R15 2.06133 0.00003 0.00036 -0.00183 -0.00146 2.05986 R16 2.05871 -0.00003 0.00038 -0.00209 -0.00171 2.05700 R17 2.05762 -0.00003 0.00032 -0.00179 -0.00147 2.05615 R18 2.05725 -0.00023 0.00031 -0.00231 -0.00199 2.05526 R19 2.05762 -0.00001 0.00034 -0.00182 -0.00148 2.05614 R20 2.46421 -0.00370 0.00106 -0.01145 -0.01038 2.45383 R21 2.71257 -0.00300 0.00143 -0.01543 -0.01399 2.69858 R22 1.81945 -0.00041 0.00069 -0.00440 -0.00371 1.81574 A1 1.89491 -0.00024 -0.00011 -0.00068 -0.00079 1.89412 A2 1.90620 -0.00025 -0.00015 -0.00026 -0.00042 1.90578 A3 1.93671 0.00029 0.00015 0.00130 0.00144 1.93815 A4 1.90211 -0.00033 -0.00010 -0.00208 -0.00218 1.89993 A5 1.91224 0.00023 0.00014 0.00041 0.00055 1.91279 A6 1.91129 0.00028 0.00007 0.00123 0.00130 1.91259 A7 1.96832 0.00046 0.00009 0.00100 0.00107 1.96940 A8 1.95753 -0.00067 -0.00007 -0.00714 -0.00721 1.95032 A9 1.89329 -0.00031 -0.00012 -0.00161 -0.00173 1.89155 A10 1.97301 -0.00003 0.00020 -0.00148 -0.00129 1.97172 A11 1.85521 0.00021 0.00000 0.00621 0.00621 1.86142 A12 1.80405 0.00037 -0.00013 0.00412 0.00398 1.80803 A13 1.88658 -0.00023 -0.00005 -0.00416 -0.00420 1.88239 A14 1.99238 0.00059 0.00035 0.00369 0.00399 1.99638 A15 1.92496 0.00028 0.00001 0.00656 0.00653 1.93149 A16 1.92388 -0.00049 -0.00010 -0.00745 -0.00754 1.91634 A17 1.89693 -0.00017 -0.00019 -0.00355 -0.00372 1.89321 A18 1.83728 0.00000 -0.00004 0.00480 0.00471 1.84200 A19 1.88989 0.00025 -0.00004 0.00440 0.00436 1.89425 A20 1.89978 -0.00014 0.00010 -0.00136 -0.00125 1.89853 A21 1.96021 0.00040 0.00029 0.00078 0.00106 1.96127 A22 1.86783 -0.00001 -0.00011 -0.00120 -0.00131 1.86652 A23 1.92298 -0.00036 -0.00015 -0.00116 -0.00131 1.92167 A24 1.92052 -0.00015 -0.00012 -0.00148 -0.00159 1.91892 A25 1.93853 -0.00003 0.00014 -0.00120 -0.00106 1.93747 A26 1.93599 -0.00004 0.00014 -0.00105 -0.00091 1.93508 A27 1.93063 0.00069 0.00000 0.00450 0.00450 1.93513 A28 1.89009 -0.00004 -0.00005 -0.00065 -0.00071 1.88938 A29 1.88352 -0.00033 -0.00012 -0.00118 -0.00130 1.88222 A30 1.88315 -0.00028 -0.00012 -0.00050 -0.00063 1.88252 A31 1.90350 0.00043 0.00014 0.00212 0.00226 1.90577 A32 1.94440 0.00027 0.00018 0.00080 0.00098 1.94538 A33 1.92411 0.00014 0.00007 0.00004 0.00011 1.92422 A34 1.89835 -0.00027 -0.00009 -0.00030 -0.00040 1.89795 A35 1.89823 -0.00032 -0.00013 -0.00156 -0.00169 1.89653 A36 1.89455 -0.00028 -0.00019 -0.00118 -0.00137 1.89318 A37 1.96410 0.00487 0.00048 0.01628 0.01676 1.98086 A38 1.89772 0.00586 0.00032 0.02098 0.02130 1.91901 A39 1.73766 0.00414 0.00013 0.02431 0.02444 1.76210 D1 0.92232 0.00014 0.00006 -0.00345 -0.00339 0.91892 D2 -3.10927 -0.00009 0.00036 -0.01084 -0.01049 -3.11976 D3 -1.12780 -0.00019 0.00009 -0.01069 -0.01059 -1.13839 D4 -1.16989 0.00011 0.00001 -0.00369 -0.00368 -1.17356 D5 1.08171 -0.00012 0.00031 -0.01108 -0.01077 1.07094 D6 3.06318 -0.00022 0.00004 -0.01093 -0.01088 3.05231 D7 3.02795 0.00021 0.00001 -0.00214 -0.00213 3.02583 D8 -1.00363 -0.00003 0.00031 -0.00953 -0.00922 -1.01286 D9 0.97784 -0.00013 0.00004 -0.00938 -0.00933 0.96851 D10 -0.98887 -0.00028 0.00061 -0.01436 -0.01376 -1.00262 D11 -3.13631 0.00013 0.00053 -0.00415 -0.00362 -3.13993 D12 1.08277 -0.00046 0.00035 -0.01738 -0.01705 1.06572 D13 3.05074 0.00028 0.00045 -0.00398 -0.00353 3.04721 D14 0.90330 0.00069 0.00037 0.00622 0.00661 0.90991 D15 -1.16081 0.00010 0.00019 -0.00700 -0.00682 -1.16763 D16 1.08358 -0.00026 0.00050 -0.01179 -0.01128 1.07229 D17 -1.06387 0.00014 0.00043 -0.00159 -0.00114 -1.06501 D18 -3.12797 -0.00044 0.00024 -0.01481 -0.01458 3.14064 D19 -1.23956 -0.00014 -0.00016 -0.00463 -0.00480 -1.24436 D20 2.94799 -0.00026 -0.00026 -0.00614 -0.00641 2.94158 D21 0.84345 -0.00019 -0.00019 -0.00521 -0.00541 0.83804 D22 1.00959 -0.00012 0.00008 -0.01076 -0.01068 0.99891 D23 -1.08604 -0.00024 -0.00002 -0.01227 -0.01229 -1.09833 D24 3.09260 -0.00016 0.00005 -0.01134 -0.01128 3.08131 D25 3.00776 0.00033 0.00009 -0.00174 -0.00165 3.00612 D26 0.91213 0.00021 0.00000 -0.00325 -0.00325 0.90888 D27 -1.19241 0.00028 0.00006 -0.00232 -0.00225 -1.19467 D28 1.02776 0.00034 -0.00059 -0.00499 -0.00559 1.02218 D29 -1.09335 -0.00015 -0.00063 -0.00885 -0.00947 -1.10281 D30 3.10850 -0.00038 -0.00079 -0.01182 -0.01263 3.09587 D31 0.77392 -0.00031 -0.00015 -0.01050 -0.01065 0.76327 D32 -1.25081 -0.00036 -0.00006 -0.01073 -0.01079 -1.26160 D33 2.90127 -0.00033 -0.00017 -0.00842 -0.00860 2.89267 D34 -1.35314 -0.00005 -0.00026 -0.00205 -0.00232 -1.35546 D35 2.90531 -0.00010 -0.00017 -0.00229 -0.00245 2.90286 D36 0.77421 -0.00007 -0.00028 0.00002 -0.00026 0.77395 D37 2.88739 0.00039 0.00004 0.00314 0.00319 2.89058 D38 0.86266 0.00034 0.00013 0.00291 0.00305 0.86571 D39 -1.26845 0.00037 0.00001 0.00522 0.00524 -1.26321 D40 -1.50029 0.00009 0.00035 -0.01760 -0.01724 -1.51753 D41 0.56501 -0.00013 0.00018 -0.02096 -0.02079 0.54422 D42 2.62591 -0.00078 -0.00005 -0.02883 -0.02890 2.59701 D43 1.03363 -0.00018 0.00019 -0.00840 -0.00821 1.02542 D44 -1.06937 -0.00008 0.00007 -0.00606 -0.00600 -1.07537 D45 3.12479 -0.00016 0.00013 -0.00769 -0.00756 3.11722 D46 -3.14116 0.00016 0.00023 -0.00308 -0.00285 3.13918 D47 1.03903 0.00026 0.00011 -0.00075 -0.00064 1.03839 D48 -1.05000 0.00019 0.00017 -0.00238 -0.00220 -1.05221 D49 -1.08565 -0.00016 -0.00006 -0.00615 -0.00621 -1.09186 D50 3.09453 -0.00006 -0.00018 -0.00382 -0.00400 3.09054 D51 1.00550 -0.00013 -0.00012 -0.00545 -0.00556 0.99994 D52 -1.96644 0.00011 -0.00268 0.03883 0.03615 -1.93029 Item Value Threshold Converged? Maximum Force 0.005861 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.068050 0.001800 NO RMS Displacement 0.014266 0.001200 NO Predicted change in Energy=-2.741588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.596928 1.229044 -1.403565 2 6 0 -1.737775 1.208966 -0.326655 3 1 0 -1.379044 2.148171 0.086068 4 1 0 -2.799647 1.110404 -0.106253 5 6 0 -0.980085 0.056443 0.299741 6 6 0 0.511797 0.030833 -0.101637 7 1 0 0.564439 -0.019870 -1.189424 8 6 0 1.306756 -1.115776 0.507030 9 1 0 0.714524 -2.026778 0.430255 10 1 0 1.449867 -0.918329 1.570098 11 6 0 2.654618 -1.309733 -0.170782 12 1 0 3.258463 -0.405926 -0.104769 13 1 0 2.527250 -1.559066 -1.224244 14 1 0 3.212041 -2.118312 0.298630 15 6 0 -1.190192 -0.004638 1.798956 16 1 0 -0.664034 0.824274 2.267947 17 1 0 -0.815705 -0.936850 2.215611 18 1 0 -2.249295 0.077346 2.034451 19 8 0 -1.571379 -1.209098 -0.185927 20 8 0 -1.541789 -1.331909 -1.478279 21 8 0 1.168316 1.220281 0.327123 22 8 0 1.027981 2.238661 -0.664069 23 1 0 1.930562 2.305104 -0.986803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086267 0.000000 3 H 1.763880 1.086800 0.000000 4 H 1.773027 1.088974 1.769763 0.000000 5 C 2.157947 1.514851 2.140129 2.141604 0.000000 6 C 2.752717 2.549354 2.844931 3.482981 1.545145 7 H 2.505424 2.748563 3.178743 3.710506 2.146856 8 C 4.192843 3.920284 4.247832 4.711108 2.578121 9 H 4.393869 4.129979 4.683128 4.741218 2.688595 10 H 4.768316 4.275993 4.428149 4.998427 2.910095 11 C 5.103018 5.065695 5.319164 5.967431 3.911381 12 H 5.285340 5.255425 5.297763 6.244994 4.282838 13 H 4.981421 5.163149 5.542531 6.062326 4.151361 14 H 6.101512 5.996869 6.271054 6.835856 4.722656 15 C 3.455943 2.508167 2.757578 2.731937 1.515098 16 H 3.809741 2.834231 2.650385 3.206171 2.136185 17 H 4.289504 3.452225 3.790734 3.676727 2.164304 18 H 3.684012 2.667778 2.973526 2.439817 2.149547 19 O 2.725404 2.427864 3.373756 2.625848 1.478883 20 O 2.562636 2.796551 3.818982 3.070758 2.324733 21 O 3.262198 2.978745 2.721789 3.993071 2.443542 22 O 2.907977 2.970442 2.522828 4.029250 3.118226 23 H 3.711440 3.885101 3.482696 4.957576 3.896606 6 7 8 9 10 6 C 0.000000 7 H 1.090240 0.000000 8 C 1.522218 2.151743 0.000000 9 H 2.134893 2.583325 1.089293 0.000000 10 H 2.139060 3.034167 1.090678 1.751750 0.000000 11 C 2.528553 2.658990 1.521112 2.153919 2.152972 12 H 2.781176 2.929723 2.165027 3.063501 2.517688 13 H 2.801799 2.494586 2.164121 2.498419 3.062620 14 H 3.474242 3.691552 2.163012 2.502657 2.482307 15 C 2.551524 3.465455 3.022987 3.096827 2.803055 16 H 2.761712 3.764989 3.278511 3.661425 2.827055 17 H 2.840477 3.786808 2.730587 2.591725 2.355811 18 H 3.491227 4.280178 4.049945 3.973035 3.858859 19 O 2.425728 2.642535 2.961851 2.504723 3.506579 20 O 2.823017 2.498215 3.478847 3.035835 4.291113 21 O 1.424654 2.050014 2.347060 3.280237 2.489560 22 O 2.336082 2.364705 3.563907 4.414722 3.890510 23 H 2.822893 2.704229 3.784586 4.717203 4.142382 11 12 13 14 15 11 C 0.000000 12 H 1.088969 0.000000 13 H 1.090032 1.765681 0.000000 14 H 1.088516 1.759874 1.760920 0.000000 15 C 4.512839 4.855485 5.037396 5.108645 0.000000 16 H 4.638410 4.746489 5.297169 5.249856 1.088067 17 H 4.228127 4.718568 4.836848 4.614478 1.087595 18 H 5.552964 5.928340 6.009353 6.136789 1.088062 19 O 4.227223 4.896840 4.242563 4.893115 2.352825 20 O 4.395438 5.078030 4.083284 5.135634 3.553243 21 O 2.976235 2.683242 3.460955 3.914566 3.037973 22 O 3.934512 3.504526 4.121205 4.967909 4.002396 23 H 3.775870 3.144994 3.917170 4.781332 4.778542 16 17 18 19 20 16 H 0.000000 17 H 1.768418 0.000000 18 H 1.767901 1.765387 0.000000 19 O 3.313513 2.532301 2.654164 0.000000 20 O 4.410645 3.785247 3.850433 1.298511 0.000000 21 O 2.698356 3.486537 3.987648 3.697436 4.137369 22 O 3.668804 4.666434 4.763805 4.344230 4.473882 23 H 4.417939 5.320499 5.618015 5.025397 5.052389 21 22 23 21 O 0.000000 22 O 1.428024 0.000000 23 H 1.866618 0.960846 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.587487 1.251837 -1.393326 2 6 0 -1.728811 1.224735 -0.316633 3 1 0 -1.361354 2.157286 0.103437 4 1 0 -2.791625 1.134484 -0.097214 5 6 0 -0.982192 0.060295 0.300953 6 6 0 0.509493 0.023732 -0.100313 7 1 0 0.561952 -0.019025 -1.188450 8 6 0 1.293440 -1.135008 0.499598 9 1 0 0.692667 -2.039763 0.415638 10 1 0 1.438116 -0.947172 1.564194 11 6 0 2.639599 -1.336403 -0.179429 12 1 0 3.251919 -0.438869 -0.106284 13 1 0 2.510174 -1.576344 -1.234819 14 1 0 3.189246 -2.153819 0.283807 15 6 0 -1.193275 -0.010430 1.799606 16 1 0 -0.659454 0.809821 2.275121 17 1 0 -0.827707 -0.949336 2.209091 18 1 0 -2.251622 0.079707 2.035519 19 8 0 -1.585258 -1.195809 -0.194638 20 8 0 -1.556473 -1.308865 -1.487898 21 8 0 1.177079 1.203575 0.337795 22 8 0 1.046622 2.230891 -0.645494 23 1 0 1.949878 2.291322 -0.967522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4713032 1.1051921 0.8749111 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.2156445191 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.1996412486 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000299 0.000736 0.009274 Ang= 1.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.182386087 A.U. after 16 cycles NFock= 16 Conv=0.92D-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 -0.000039011 0.000158337 -0.000601101 2 6 0.000434985 0.000337346 -0.000399531 3 1 0.000239843 0.000619872 0.000138546 4 1 -0.000432599 -0.000003520 0.000063844 5 6 -0.000373138 -0.000852660 -0.000131633 6 6 0.000655749 0.000404297 -0.000362916 7 1 -0.000324878 -0.000112228 -0.000839942 8 6 -0.000117556 0.000050298 0.000099634 9 1 -0.000410811 -0.000388258 -0.000035356 10 1 0.000007800 0.000000680 0.000653930 11 6 -0.000096420 -0.000003166 -0.000060438 12 1 0.000398879 0.000445601 0.000034028 13 1 0.000028338 -0.000172536 -0.000581929 14 1 0.000313443 -0.000343960 0.000211813 15 6 0.000041653 -0.000142411 0.000108700 16 1 0.000260021 0.000355265 0.000160686 17 1 0.000179622 -0.000497401 0.000333453 18 1 -0.000493046 0.000025956 0.000245562 19 8 0.000334202 0.000083352 0.001041855 20 8 0.000242680 0.000190439 -0.000602883 21 8 -0.000458866 0.001205428 -0.000458920 22 8 -0.001984856 -0.001149127 0.001508122 23 1 0.001593967 -0.000211605 -0.000525527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984856 RMS 0.000546317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001658671 RMS 0.000418752 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.36D-04 DEPred=-2.74D-04 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 8.95D-02 DXNew= 7.6762D-01 2.6853D-01 Trust test= 8.60D-01 RLast= 8.95D-02 DXMaxT set to 4.56D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00304 0.00330 0.00399 0.00422 Eigenvalues --- 0.00423 0.00473 0.01228 0.03536 0.03676 Eigenvalues --- 0.04024 0.04810 0.04838 0.05500 0.05528 Eigenvalues --- 0.05584 0.05644 0.05794 0.05809 0.06188 Eigenvalues --- 0.07021 0.07685 0.08281 0.12155 0.15288 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.16054 0.16369 Eigenvalues --- 0.16830 0.17601 0.19666 0.21921 0.24924 Eigenvalues --- 0.25019 0.27503 0.29013 0.29333 0.29790 Eigenvalues --- 0.30272 0.33520 0.34000 0.34038 0.34132 Eigenvalues --- 0.34151 0.34178 0.34222 0.34271 0.34297 Eigenvalues --- 0.34323 0.34432 0.34514 0.36184 0.37312 Eigenvalues --- 0.40988 0.53715 0.59189 RFO step: Lambda=-8.57499289D-05 EMin= 2.29456230D-03 Quartic linear search produced a step of -0.11349. Iteration 1 RMS(Cart)= 0.01427821 RMS(Int)= 0.00035952 Iteration 2 RMS(Cart)= 0.00035673 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05275 0.00059 0.00018 0.00107 0.00125 2.05400 R2 2.05375 0.00067 0.00019 0.00123 0.00143 2.05518 R3 2.05786 0.00044 0.00014 0.00078 0.00092 2.05878 R4 2.86265 0.00107 -0.00018 0.00360 0.00342 2.86607 R5 2.91990 -0.00028 -0.00085 0.00113 0.00027 2.92017 R6 2.86312 0.00085 -0.00028 0.00317 0.00289 2.86601 R7 2.79468 -0.00061 0.00062 -0.00313 -0.00250 2.79218 R8 2.06026 0.00083 0.00014 0.00180 0.00193 2.06219 R9 2.87657 0.00050 -0.00029 0.00223 0.00193 2.87851 R10 2.69221 -0.00036 0.00026 -0.00142 -0.00116 2.69105 R11 2.05846 0.00055 0.00018 0.00097 0.00116 2.05962 R12 2.06108 0.00064 0.00019 0.00120 0.00139 2.06247 R13 2.87449 0.00076 0.00001 0.00225 0.00226 2.87675 R14 2.05785 0.00059 0.00015 0.00117 0.00132 2.05917 R15 2.05986 0.00060 0.00017 0.00115 0.00131 2.06117 R16 2.05700 0.00051 0.00019 0.00084 0.00103 2.05803 R17 2.05615 0.00046 0.00017 0.00079 0.00096 2.05710 R18 2.05526 0.00062 0.00023 0.00103 0.00126 2.05652 R19 2.05614 0.00054 0.00017 0.00097 0.00114 2.05728 R20 2.45383 0.00059 0.00118 -0.00198 -0.00080 2.45303 R21 2.69858 -0.00162 0.00159 -0.00763 -0.00605 2.69253 R22 1.81574 0.00166 0.00042 0.00177 0.00219 1.81793 A1 1.89412 -0.00016 0.00009 -0.00118 -0.00109 1.89302 A2 1.90578 -0.00012 0.00005 -0.00074 -0.00069 1.90510 A3 1.93815 0.00024 -0.00016 0.00170 0.00153 1.93968 A4 1.89993 -0.00003 0.00025 -0.00072 -0.00047 1.89946 A5 1.91279 0.00005 -0.00006 0.00042 0.00036 1.91315 A6 1.91259 0.00001 -0.00015 0.00046 0.00031 1.91290 A7 1.96940 -0.00070 -0.00012 -0.00482 -0.00494 1.96446 A8 1.95032 0.00036 0.00082 0.00071 0.00152 1.95184 A9 1.89155 0.00036 0.00020 0.00268 0.00287 1.89442 A10 1.97172 0.00024 0.00015 0.00005 0.00020 1.97192 A11 1.86142 -0.00005 -0.00070 0.00004 -0.00066 1.86076 A12 1.80803 -0.00018 -0.00045 0.00212 0.00167 1.80970 A13 1.88239 -0.00009 0.00048 -0.00315 -0.00268 1.87971 A14 1.99638 0.00023 -0.00045 0.00159 0.00115 1.99753 A15 1.93149 -0.00086 -0.00074 -0.00393 -0.00467 1.92682 A16 1.91634 -0.00002 0.00086 0.00033 0.00119 1.91753 A17 1.89321 0.00021 0.00042 0.00130 0.00171 1.89492 A18 1.84200 0.00054 -0.00053 0.00402 0.00349 1.84549 A19 1.89425 -0.00011 -0.00050 -0.00011 -0.00060 1.89365 A20 1.89853 0.00005 0.00014 0.00031 0.00045 1.89898 A21 1.96127 0.00001 -0.00012 0.00045 0.00033 1.96160 A22 1.86652 -0.00004 0.00015 -0.00101 -0.00086 1.86566 A23 1.92167 0.00009 0.00015 0.00007 0.00022 1.92189 A24 1.91892 0.00001 0.00018 0.00021 0.00039 1.91931 A25 1.93747 0.00007 0.00012 0.00008 0.00020 1.93767 A26 1.93508 0.00013 0.00010 0.00062 0.00073 1.93581 A27 1.93513 0.00002 -0.00051 0.00118 0.00067 1.93580 A28 1.88938 -0.00007 0.00008 -0.00031 -0.00023 1.88915 A29 1.88222 -0.00008 0.00015 -0.00111 -0.00096 1.88126 A30 1.88252 -0.00007 0.00007 -0.00055 -0.00048 1.88203 A31 1.90577 -0.00013 -0.00026 -0.00024 -0.00050 1.90527 A32 1.94538 0.00013 -0.00011 0.00102 0.00090 1.94629 A33 1.92422 0.00019 -0.00001 0.00118 0.00117 1.92539 A34 1.89795 -0.00003 0.00005 -0.00054 -0.00050 1.89745 A35 1.89653 -0.00003 0.00019 -0.00067 -0.00048 1.89605 A36 1.89318 -0.00013 0.00016 -0.00080 -0.00065 1.89253 A37 1.98086 -0.00080 -0.00190 0.00176 -0.00014 1.98072 A38 1.91901 -0.00124 -0.00242 0.00145 -0.00097 1.91804 A39 1.76210 -0.00048 -0.00277 0.00400 0.00122 1.76332 D1 0.91892 -0.00008 0.00038 0.00326 0.00365 0.92257 D2 -3.11976 -0.00003 0.00119 -0.00014 0.00105 -3.11871 D3 -1.13839 0.00016 0.00120 0.00435 0.00555 -1.13284 D4 -1.17356 -0.00007 0.00042 0.00339 0.00381 -1.16975 D5 1.07094 -0.00002 0.00122 -0.00001 0.00121 1.07215 D6 3.05231 0.00017 0.00123 0.00448 0.00571 3.05802 D7 3.02583 -0.00007 0.00024 0.00374 0.00398 3.02980 D8 -1.01286 -0.00002 0.00105 0.00033 0.00138 -1.01148 D9 0.96851 0.00017 0.00106 0.00482 0.00588 0.97439 D10 -1.00262 0.00013 0.00156 -0.00718 -0.00563 -1.00825 D11 -3.13993 0.00007 0.00041 -0.00634 -0.00593 3.13732 D12 1.06572 -0.00015 0.00194 -0.00976 -0.00782 1.05790 D13 3.04721 0.00003 0.00040 -0.00404 -0.00364 3.04357 D14 0.90991 -0.00003 -0.00075 -0.00320 -0.00395 0.90596 D15 -1.16763 -0.00026 0.00077 -0.00662 -0.00584 -1.17347 D16 1.07229 0.00015 0.00128 -0.00663 -0.00535 1.06694 D17 -1.06501 0.00008 0.00013 -0.00579 -0.00566 -1.07067 D18 3.14064 -0.00014 0.00165 -0.00921 -0.00755 3.13309 D19 -1.24436 0.00030 0.00055 0.00113 0.00168 -1.24269 D20 2.94158 0.00034 0.00073 0.00132 0.00205 2.94364 D21 0.83804 0.00029 0.00061 0.00087 0.00149 0.83953 D22 0.99891 -0.00015 0.00121 -0.00486 -0.00365 0.99526 D23 -1.09833 -0.00011 0.00139 -0.00466 -0.00327 -1.10160 D24 3.08131 -0.00016 0.00128 -0.00512 -0.00384 3.07748 D25 3.00612 -0.00020 0.00019 -0.00355 -0.00336 3.00275 D26 0.90888 -0.00016 0.00037 -0.00336 -0.00299 0.90589 D27 -1.19467 -0.00020 0.00026 -0.00381 -0.00355 -1.19822 D28 1.02218 -0.00031 0.00063 0.01094 0.01158 1.03375 D29 -1.10281 0.00035 0.00107 0.01517 0.01624 -1.08657 D30 3.09587 0.00018 0.00143 0.01408 0.01551 3.11138 D31 0.76327 0.00017 0.00121 0.00159 0.00280 0.76606 D32 -1.26160 0.00025 0.00122 0.00267 0.00390 -1.25770 D33 2.89267 0.00020 0.00098 0.00190 0.00287 2.89555 D34 -1.35546 0.00014 0.00026 0.00432 0.00459 -1.35087 D35 2.90286 0.00022 0.00028 0.00541 0.00569 2.90855 D36 0.77395 0.00017 0.00003 0.00464 0.00467 0.77861 D37 2.89058 -0.00039 -0.00036 0.00046 0.00010 2.89067 D38 0.86571 -0.00031 -0.00035 0.00154 0.00120 0.86690 D39 -1.26321 -0.00036 -0.00059 0.00077 0.00017 -1.26303 D40 -1.51753 0.00038 0.00196 0.01001 0.01197 -1.50556 D41 0.54422 -0.00010 0.00236 0.00468 0.00704 0.55126 D42 2.59701 0.00026 0.00328 0.00780 0.01109 2.60810 D43 1.02542 0.00007 0.00093 -0.00224 -0.00130 1.02412 D44 -1.07537 0.00003 0.00068 -0.00231 -0.00163 -1.07700 D45 3.11722 0.00003 0.00086 -0.00280 -0.00194 3.11528 D46 3.13918 -0.00001 0.00032 -0.00201 -0.00169 3.13749 D47 1.03839 -0.00005 0.00007 -0.00209 -0.00202 1.03637 D48 -1.05221 -0.00005 0.00025 -0.00258 -0.00233 -1.05454 D49 -1.09186 0.00000 0.00070 -0.00308 -0.00238 -1.09423 D50 3.09054 -0.00004 0.00045 -0.00316 -0.00270 3.08783 D51 0.99994 -0.00004 0.00063 -0.00365 -0.00302 0.99693 D52 -1.93029 0.00035 -0.00410 0.06935 0.06525 -1.86504 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.076632 0.001800 NO RMS Displacement 0.014424 0.001200 NO Predicted change in Energy=-4.745378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.588640 1.241315 -1.401876 2 6 0 -1.729643 1.217967 -0.324385 3 1 0 -1.364065 2.154156 0.091164 4 1 0 -2.792900 1.127233 -0.104899 5 6 0 -0.980286 0.056656 0.300179 6 6 0 0.511991 0.030128 -0.100226 7 1 0 0.562470 -0.020392 -1.189150 8 6 0 1.307827 -1.117125 0.508638 9 1 0 0.716247 -2.029017 0.428760 10 1 0 1.447774 -0.922078 1.573323 11 6 0 2.658609 -1.308503 -0.166777 12 1 0 3.261200 -0.403143 -0.099119 13 1 0 2.534744 -1.558161 -1.221298 14 1 0 3.217554 -2.116128 0.303735 15 6 0 -1.192117 -0.009768 1.800469 16 1 0 -0.661581 0.814925 2.273124 17 1 0 -0.822560 -0.945821 2.214649 18 1 0 -2.251262 0.076907 2.036875 19 8 0 -1.572419 -1.204150 -0.192694 20 8 0 -1.524305 -1.328245 -1.483942 21 8 0 1.162363 1.222004 0.329122 22 8 0 1.006707 2.240714 -0.654814 23 1 0 1.893033 2.273769 -1.027355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086929 0.000000 3 H 1.764336 1.087555 0.000000 4 H 1.773529 1.089460 1.770475 0.000000 5 C 2.161135 1.516660 2.142540 2.143780 0.000000 6 C 2.752075 2.546788 2.840371 3.482235 1.545289 7 H 2.502885 2.745020 3.174807 3.708255 2.145724 8 C 4.195452 3.920816 4.244357 4.714820 2.580053 9 H 4.399865 4.134309 4.684081 4.749824 2.691615 10 H 4.769893 4.275168 4.423397 4.999942 2.911063 11 C 5.105503 5.066028 5.313986 5.971230 3.914494 12 H 5.284162 5.252357 5.288578 6.244534 4.284980 13 H 4.987180 5.166849 5.541170 6.069718 4.156676 14 H 6.105820 5.998790 6.266718 6.841925 4.726824 15 C 3.460846 2.512224 2.762943 2.736001 1.516626 16 H 3.814037 2.837297 2.654803 3.208591 2.137536 17 H 4.295311 3.457089 3.796350 3.682403 2.166802 18 H 3.690518 2.673883 2.981253 2.446171 2.152186 19 O 2.728128 2.430784 3.376715 2.632989 1.477558 20 O 2.571675 2.805340 3.825409 3.088764 2.323144 21 O 3.250346 2.964926 2.703400 3.980134 2.439225 22 O 2.879710 2.939865 2.486873 3.997407 3.103266 23 H 3.650792 3.838316 3.445879 4.911562 3.864440 6 7 8 9 10 6 C 0.000000 7 H 1.091263 0.000000 8 C 1.523240 2.154266 0.000000 9 H 2.135797 2.583768 1.089906 0.000000 10 H 2.140830 3.037771 1.091413 1.752275 0.000000 11 C 2.530678 2.664258 1.522308 2.155591 2.154854 12 H 2.783141 2.935610 2.166750 3.065764 2.520887 13 H 2.805529 2.501126 2.166221 2.500265 3.065291 14 H 3.477021 3.697335 2.164960 2.505944 2.483895 15 C 2.553080 3.466484 3.024035 3.098517 2.802308 16 H 2.761516 3.766085 3.274873 3.658975 2.820687 17 H 2.844671 3.789535 2.734660 2.594348 2.359296 18 H 3.493559 4.281798 4.053188 3.978324 3.859497 19 O 2.424202 2.636656 2.965679 2.510897 3.509978 20 O 2.811823 2.480325 3.469282 3.028133 4.283117 21 O 1.424041 2.051480 2.350513 3.283000 2.495312 22 O 2.332167 2.365473 3.566423 4.414647 3.893891 23 H 2.792986 2.657019 3.768276 4.692448 4.144300 11 12 13 14 15 11 C 0.000000 12 H 1.089666 0.000000 13 H 1.090727 1.766661 0.000000 14 H 1.089063 1.760260 1.761613 0.000000 15 C 4.514960 4.857490 5.041635 5.110985 0.000000 16 H 4.635270 4.743357 5.297076 5.245689 1.088572 17 H 4.233351 4.724946 4.842745 4.619928 1.088262 18 H 5.557183 5.931286 6.016227 6.141753 1.088664 19 O 4.232393 4.900432 4.248780 4.901223 2.354544 20 O 4.385440 5.067012 4.074030 5.128526 3.554728 21 O 2.981298 2.688793 3.466489 3.920151 3.037384 22 O 3.945111 3.518738 4.133673 4.978829 3.990978 23 H 3.762895 3.146325 3.890128 4.774657 4.767524 16 17 18 19 20 16 H 0.000000 17 H 1.769056 0.000000 18 H 1.768494 1.766003 0.000000 19 O 3.314597 2.534625 2.659495 0.000000 20 O 4.410558 3.783949 3.859932 1.298089 0.000000 21 O 2.696596 3.492077 3.985035 3.692905 4.124217 22 O 3.659082 4.661978 4.747801 4.328110 4.453195 23 H 4.421250 5.315148 5.602758 4.980154 4.986099 21 22 23 21 O 0.000000 22 O 1.424825 0.000000 23 H 1.865507 0.962005 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.596594 1.240995 -1.391476 2 6 0 -1.736930 1.209122 -0.314116 3 1 0 -1.374833 2.143651 0.108162 4 1 0 -2.799704 1.112563 -0.094773 5 6 0 -0.982659 0.046196 0.301463 6 6 0 0.509497 0.028532 -0.099878 7 1 0 0.559596 -0.013735 -1.189171 8 6 0 1.310184 -1.120037 0.500082 9 1 0 0.722169 -2.033646 0.413759 10 1 0 1.449926 -0.932317 1.566111 11 6 0 2.661351 -1.301072 -0.177409 12 1 0 3.260397 -0.393861 -0.103359 13 1 0 2.537912 -1.543413 -1.233685 14 1 0 3.223733 -2.109938 0.286834 15 6 0 -1.193427 -0.032157 1.801327 16 1 0 -0.665902 0.791108 2.279803 17 1 0 -0.819955 -0.969780 2.208385 18 1 0 -2.252781 0.048578 2.038900 19 8 0 -1.570068 -1.213262 -0.200425 20 8 0 -1.522153 -1.327613 -1.492580 21 8 0 1.155385 1.219763 0.337948 22 8 0 0.995182 2.245097 -0.638347 23 1 0 1.881172 2.284411 -1.011080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4677280 1.1101508 0.8775672 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.5363699540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.5203515183 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000739 0.000377 -0.007318 Ang= -0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.182415403 A.U. after 15 cycles NFock= 15 Conv=0.50D-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 0.000016698 -0.000039365 -0.000107988 2 6 -0.000156065 -0.000000207 0.000080477 3 1 -0.000012783 0.000007529 -0.000005518 4 1 -0.000177628 -0.000087117 0.000052504 5 6 0.000004543 -0.000284344 -0.000137169 6 6 0.000003126 -0.000121063 -0.000125241 7 1 -0.000039195 -0.000162899 -0.000166354 8 6 -0.000012234 0.000330096 0.000047146 9 1 -0.000189164 -0.000044014 -0.000092045 10 1 0.000012931 0.000006843 0.000137167 11 6 -0.000136153 0.000133677 -0.000057339 12 1 0.000093896 0.000135531 0.000036422 13 1 -0.000025907 -0.000055016 -0.000134998 14 1 0.000033871 -0.000109803 0.000098725 15 6 -0.000045080 -0.000054735 -0.000244673 16 1 0.000082154 0.000127227 -0.000018227 17 1 0.000075281 -0.000165213 0.000000510 18 1 -0.000145367 0.000017051 0.000023988 19 8 -0.000135753 -0.000046700 0.001506170 20 8 0.000034839 0.000169824 -0.001104465 21 8 0.000328922 0.000130536 0.000327035 22 8 -0.000245943 -0.000039138 0.000168799 23 1 0.000635014 0.000151300 -0.000284925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506170 RMS 0.000271178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085799 RMS 0.000227632 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.93D-05 DEPred=-4.75D-05 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 7.6762D-01 2.3421D-01 Trust test= 6.18D-01 RLast= 7.81D-02 DXMaxT set to 4.56D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00301 0.00330 0.00402 0.00422 Eigenvalues --- 0.00424 0.00503 0.01378 0.03531 0.03763 Eigenvalues --- 0.04004 0.04798 0.04931 0.05496 0.05521 Eigenvalues --- 0.05573 0.05636 0.05793 0.05806 0.06352 Eigenvalues --- 0.06974 0.08035 0.08281 0.12155 0.14958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16035 0.16105 0.16386 Eigenvalues --- 0.16916 0.18863 0.20515 0.21873 0.23088 Eigenvalues --- 0.26075 0.26823 0.29142 0.29487 0.29815 Eigenvalues --- 0.31522 0.33940 0.34003 0.34042 0.34134 Eigenvalues --- 0.34157 0.34167 0.34188 0.34276 0.34303 Eigenvalues --- 0.34322 0.34382 0.34526 0.34889 0.37062 Eigenvalues --- 0.42119 0.52351 0.60141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.12710547D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71287 0.28713 Iteration 1 RMS(Cart)= 0.00863405 RMS(Int)= 0.00002861 Iteration 2 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05400 0.00011 -0.00036 0.00083 0.00047 2.05447 R2 2.05518 0.00000 -0.00041 0.00071 0.00030 2.05548 R3 2.05878 0.00019 -0.00026 0.00082 0.00055 2.05933 R4 2.86607 0.00006 -0.00098 0.00173 0.00074 2.86682 R5 2.92017 0.00045 -0.00008 0.00100 0.00093 2.92110 R6 2.86601 -0.00023 -0.00083 0.00080 -0.00003 2.86597 R7 2.79218 -0.00020 0.00072 -0.00162 -0.00090 2.79128 R8 2.06219 0.00017 -0.00055 0.00128 0.00073 2.06292 R9 2.87851 -0.00040 -0.00055 -0.00010 -0.00065 2.87786 R10 2.69105 0.00060 0.00033 0.00040 0.00074 2.69178 R11 2.05962 0.00015 -0.00033 0.00085 0.00052 2.06014 R12 2.06247 0.00014 -0.00040 0.00095 0.00055 2.06303 R13 2.87675 -0.00002 -0.00065 0.00101 0.00036 2.87711 R14 2.05917 0.00017 -0.00038 0.00097 0.00059 2.05976 R15 2.06117 0.00014 -0.00038 0.00092 0.00054 2.06172 R16 2.05803 0.00014 -0.00030 0.00078 0.00048 2.05852 R17 2.05710 0.00013 -0.00027 0.00071 0.00044 2.05754 R18 2.05652 0.00017 -0.00036 0.00095 0.00059 2.05711 R19 2.05728 0.00015 -0.00033 0.00084 0.00052 2.05779 R20 2.45303 0.00109 0.00023 0.00088 0.00111 2.45415 R21 2.69253 0.00012 0.00174 -0.00263 -0.00089 2.69164 R22 1.81793 0.00070 -0.00063 0.00197 0.00134 1.81927 A1 1.89302 0.00002 0.00031 -0.00031 0.00001 1.89303 A2 1.90510 0.00004 0.00020 -0.00033 -0.00014 1.90496 A3 1.93968 -0.00004 -0.00044 0.00050 0.00006 1.93975 A4 1.89946 0.00003 0.00014 0.00001 0.00015 1.89961 A5 1.91315 0.00006 -0.00010 0.00049 0.00039 1.91353 A6 1.91290 -0.00010 -0.00009 -0.00038 -0.00047 1.91243 A7 1.96446 0.00036 0.00142 -0.00012 0.00129 1.96575 A8 1.95184 -0.00003 -0.00044 0.00080 0.00037 1.95221 A9 1.89442 -0.00019 -0.00082 0.00040 -0.00043 1.89400 A10 1.97192 -0.00024 -0.00006 -0.00057 -0.00063 1.97129 A11 1.86076 0.00005 0.00019 -0.00012 0.00007 1.86083 A12 1.80970 0.00002 -0.00048 -0.00041 -0.00088 1.80881 A13 1.87971 0.00008 0.00077 -0.00019 0.00058 1.88029 A14 1.99753 -0.00052 -0.00033 -0.00198 -0.00231 1.99522 A15 1.92682 0.00071 0.00134 0.00036 0.00170 1.92852 A16 1.91753 0.00015 -0.00034 0.00006 -0.00027 1.91725 A17 1.89492 0.00000 -0.00049 0.00261 0.00212 1.89704 A18 1.84549 -0.00040 -0.00100 -0.00060 -0.00160 1.84388 A19 1.89365 -0.00009 0.00017 -0.00129 -0.00111 1.89254 A20 1.89898 0.00007 -0.00013 0.00059 0.00046 1.89944 A21 1.96160 -0.00010 -0.00010 -0.00027 -0.00037 1.96123 A22 1.86566 0.00000 0.00025 -0.00009 0.00016 1.86582 A23 1.92189 0.00012 -0.00006 0.00060 0.00054 1.92243 A24 1.91931 0.00001 -0.00011 0.00044 0.00033 1.91964 A25 1.93767 0.00000 -0.00006 0.00013 0.00007 1.93774 A26 1.93581 0.00001 -0.00021 0.00046 0.00025 1.93606 A27 1.93580 -0.00008 -0.00019 -0.00018 -0.00037 1.93542 A28 1.88915 0.00002 0.00007 0.00015 0.00022 1.88937 A29 1.88126 0.00003 0.00028 -0.00044 -0.00016 1.88110 A30 1.88203 0.00003 0.00014 -0.00015 -0.00001 1.88202 A31 1.90527 -0.00010 0.00014 -0.00075 -0.00061 1.90466 A32 1.94629 -0.00008 -0.00026 0.00006 -0.00020 1.94609 A33 1.92539 0.00002 -0.00034 0.00069 0.00035 1.92575 A34 1.89745 0.00008 0.00014 0.00005 0.00019 1.89764 A35 1.89605 0.00004 0.00014 0.00000 0.00014 1.89619 A36 1.89253 0.00004 0.00019 -0.00005 0.00014 1.89267 A37 1.98072 -0.00060 0.00004 -0.00202 -0.00198 1.97874 A38 1.91804 0.00054 0.00028 0.00052 0.00080 1.91884 A39 1.76332 0.00019 -0.00035 0.00090 0.00055 1.76387 D1 0.92257 0.00009 -0.00105 0.00165 0.00060 0.92317 D2 -3.11871 0.00004 -0.00030 0.00144 0.00114 -3.11757 D3 -1.13284 -0.00007 -0.00159 0.00162 0.00002 -1.13282 D4 -1.16975 0.00006 -0.00109 0.00139 0.00030 -1.16946 D5 1.07215 0.00001 -0.00035 0.00118 0.00084 1.07299 D6 3.05802 -0.00010 -0.00164 0.00136 -0.00028 3.05774 D7 3.02980 0.00005 -0.00114 0.00130 0.00016 3.02997 D8 -1.01148 0.00000 -0.00040 0.00110 0.00070 -1.01077 D9 0.97439 -0.00011 -0.00169 0.00127 -0.00042 0.97397 D10 -1.00825 -0.00013 0.00162 0.00467 0.00628 -1.00197 D11 3.13732 -0.00004 0.00170 0.00604 0.00774 -3.13812 D12 1.05790 0.00032 0.00225 0.00790 0.01015 1.06804 D13 3.04357 -0.00019 0.00105 0.00415 0.00520 3.04877 D14 0.90596 -0.00010 0.00113 0.00553 0.00666 0.91262 D15 -1.17347 0.00025 0.00168 0.00739 0.00907 -1.16440 D16 1.06694 -0.00012 0.00154 0.00500 0.00654 1.07348 D17 -1.07067 -0.00003 0.00162 0.00638 0.00800 -1.06267 D18 3.13309 0.00033 0.00217 0.00824 0.01040 -3.13969 D19 -1.24269 -0.00017 -0.00048 -0.00061 -0.00110 -1.24378 D20 2.94364 -0.00016 -0.00059 -0.00022 -0.00081 2.94283 D21 0.83953 -0.00017 -0.00043 -0.00067 -0.00109 0.83843 D22 0.99526 0.00010 0.00105 -0.00058 0.00047 0.99573 D23 -1.10160 0.00012 0.00094 -0.00019 0.00075 -1.10085 D24 3.07748 0.00010 0.00110 -0.00063 0.00047 3.07795 D25 3.00275 0.00006 0.00097 -0.00123 -0.00026 3.00249 D26 0.90589 0.00007 0.00086 -0.00083 0.00002 0.90591 D27 -1.19822 0.00006 0.00102 -0.00128 -0.00026 -1.19848 D28 1.03375 0.00006 -0.00332 -0.00866 -0.01199 1.02177 D29 -1.08657 -0.00030 -0.00466 -0.00867 -0.01333 -1.09990 D30 3.11138 -0.00005 -0.00445 -0.00777 -0.01222 3.09916 D31 0.76606 -0.00014 -0.00080 0.00462 0.00382 0.76988 D32 -1.25770 -0.00013 -0.00112 0.00511 0.00399 -1.25372 D33 2.89555 -0.00012 -0.00083 0.00431 0.00348 2.89903 D34 -1.35087 0.00000 -0.00132 0.00620 0.00488 -1.34599 D35 2.90855 0.00001 -0.00163 0.00668 0.00505 2.91360 D36 0.77861 0.00002 -0.00134 0.00589 0.00455 0.78316 D37 2.89067 0.00015 -0.00003 0.00343 0.00341 2.89408 D38 0.86690 0.00016 -0.00034 0.00392 0.00357 0.87048 D39 -1.26303 0.00017 -0.00005 0.00312 0.00307 -1.25996 D40 -1.50556 -0.00057 -0.00344 -0.00989 -0.01333 -1.51890 D41 0.55126 -0.00006 -0.00202 -0.00835 -0.01037 0.54089 D42 2.60810 -0.00010 -0.00318 -0.00730 -0.01049 2.59761 D43 1.02412 0.00006 0.00037 -0.00005 0.00032 1.02444 D44 -1.07700 0.00003 0.00047 -0.00064 -0.00017 -1.07717 D45 3.11528 0.00004 0.00056 -0.00063 -0.00008 3.11520 D46 3.13749 -0.00004 0.00049 -0.00145 -0.00097 3.13652 D47 1.03637 -0.00008 0.00058 -0.00204 -0.00146 1.03491 D48 -1.05454 -0.00006 0.00067 -0.00204 -0.00137 -1.05591 D49 -1.09423 0.00003 0.00068 -0.00093 -0.00025 -1.09449 D50 3.08783 0.00000 0.00078 -0.00152 -0.00075 3.08709 D51 0.99693 0.00001 0.00087 -0.00152 -0.00065 0.99628 D52 -1.86504 -0.00014 -0.01873 0.01481 -0.00392 -1.86896 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.043091 0.001800 NO RMS Displacement 0.008640 0.001200 NO Predicted change in Energy=-1.529458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.597482 1.231975 -1.405481 2 6 0 -1.735986 1.212659 -0.327335 3 1 0 -1.373133 2.152180 0.083461 4 1 0 -2.798682 1.118521 -0.105130 5 6 0 -0.981054 0.056284 0.300621 6 6 0 0.511343 0.032015 -0.101363 7 1 0 0.561498 -0.016477 -1.190780 8 6 0 1.305402 -1.117575 0.504545 9 1 0 0.713373 -2.028882 0.417856 10 1 0 1.441933 -0.927981 1.570958 11 6 0 2.658324 -1.305193 -0.168067 12 1 0 3.260666 -0.399776 -0.094201 13 1 0 2.537762 -1.550187 -1.224361 14 1 0 3.216180 -2.114975 0.300620 15 6 0 -1.190247 -0.005888 1.801445 16 1 0 -0.660989 0.822226 2.270068 17 1 0 -0.816905 -0.939743 2.218010 18 1 0 -2.249435 0.078507 2.039741 19 8 0 -1.570160 -1.207893 -0.185782 20 8 0 -1.536117 -1.328387 -1.478410 21 8 0 1.164324 1.221032 0.333215 22 8 0 1.024288 2.240033 -0.652082 23 1 0 1.915836 2.270766 -1.014047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087177 0.000000 3 H 1.764670 1.087712 0.000000 4 H 1.773884 1.089752 1.770934 0.000000 5 C 2.161716 1.517054 2.143283 2.144003 0.000000 6 C 2.754591 2.548622 2.842624 3.483788 1.545779 7 H 2.503183 2.744949 3.173257 3.709132 2.146867 8 C 4.194678 3.920721 4.247723 4.713314 2.578258 9 H 4.392925 4.130648 4.684720 4.744911 2.689376 10 H 4.771021 4.276100 4.429970 4.998025 2.907474 11 C 5.106888 5.067041 5.316892 5.971370 3.913868 12 H 5.289960 5.255553 5.293027 6.246682 4.284398 13 H 4.987331 5.167484 5.541932 6.070610 4.157931 14 H 6.106079 5.999285 6.270371 6.840957 4.725584 15 C 3.461578 2.512846 2.764448 2.736126 1.516608 16 H 3.815046 2.838056 2.656535 3.209219 2.137248 17 H 4.295968 3.457792 3.798114 3.682508 2.166886 18 H 3.691217 2.674505 2.982457 2.446174 2.152631 19 O 2.727886 2.430351 3.376596 2.632104 1.477084 20 O 2.562135 2.796754 3.818423 3.076902 2.321715 21 O 3.263549 2.974591 2.714424 3.988492 2.441382 22 O 2.908174 2.963119 2.509257 4.021448 3.114130 23 H 3.684524 3.863544 3.469280 4.937659 3.876114 6 7 8 9 10 6 C 0.000000 7 H 1.091648 0.000000 8 C 1.522896 2.154051 0.000000 9 H 2.134877 2.580804 1.090181 0.000000 10 H 2.141086 3.038618 1.091706 1.752834 0.000000 11 C 2.530237 2.665223 1.522500 2.156355 2.155482 12 H 2.783033 2.938522 2.167208 3.066739 2.521813 13 H 2.805505 2.501802 2.166790 2.500884 3.066233 14 H 3.476679 3.698013 2.165055 2.507030 2.484082 15 C 2.552945 3.467295 3.024246 3.103320 2.798528 16 H 2.760885 3.765019 3.278199 3.667203 2.823873 17 H 2.843950 3.791077 2.733455 2.601640 2.349716 18 H 3.494050 4.283296 4.052691 3.981184 3.854734 19 O 2.424284 2.640730 2.958642 2.500584 3.498169 20 O 2.817631 2.490748 3.471424 3.024355 4.281092 21 O 1.424431 2.053628 2.349115 3.282143 2.495463 22 O 2.332755 2.365631 3.562351 4.411924 3.892640 23 H 2.795997 2.664010 3.762925 4.688629 4.139906 11 12 13 14 15 11 C 0.000000 12 H 1.089978 0.000000 13 H 1.091015 1.767285 0.000000 14 H 1.089319 1.760616 1.762045 0.000000 15 C 4.514275 4.853788 5.043651 5.110512 0.000000 16 H 4.635542 4.739455 5.298243 5.247696 1.088804 17 H 4.231328 4.718524 4.845240 4.617719 1.088575 18 H 5.556540 5.928210 6.018659 6.140753 1.088938 19 O 4.229640 4.898808 4.250980 4.895757 2.353343 20 O 4.394414 5.078137 4.087814 5.134978 3.553320 21 O 2.977438 2.684093 3.462951 3.916647 3.033981 22 O 3.933570 3.504456 4.121150 4.967708 3.996014 23 H 3.748928 3.128336 3.876946 4.759619 4.770525 16 17 18 19 20 16 H 0.000000 17 H 1.769620 0.000000 18 H 1.768991 1.766566 0.000000 19 O 3.313483 2.533281 2.658795 0.000000 20 O 4.409317 3.785741 3.855588 1.298679 0.000000 21 O 2.691136 3.485208 3.983885 3.694108 4.132058 22 O 3.659139 4.662446 4.757664 4.340137 4.469017 23 H 4.418564 5.312385 5.610802 4.993922 5.008544 21 22 23 21 O 0.000000 22 O 1.424353 0.000000 23 H 1.865965 0.962715 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.594048 1.244396 -1.398665 2 6 0 -1.732451 1.219468 -0.320621 3 1 0 -1.364676 2.154677 0.095603 4 1 0 -2.795577 1.129514 -0.098744 5 6 0 -0.983383 0.055547 0.300377 6 6 0 0.508796 0.025936 -0.102064 7 1 0 0.558498 -0.016420 -1.191757 8 6 0 1.297021 -1.131273 0.496918 9 1 0 0.700279 -2.038988 0.405010 10 1 0 1.434725 -0.948649 1.564396 11 6 0 2.648832 -1.321921 -0.177074 12 1 0 3.255854 -0.420074 -0.098025 13 1 0 2.526812 -1.560086 -1.234761 14 1 0 3.202587 -2.137308 0.286734 15 6 0 -1.192618 -0.014351 1.800855 16 1 0 -0.659005 0.808255 2.274216 17 1 0 -0.824025 -0.952550 2.211852 18 1 0 -2.251311 0.074109 2.039869 19 8 0 -1.579096 -1.202696 -0.193310 20 8 0 -1.545914 -1.315776 -1.486630 21 8 0 1.167985 1.208996 0.339344 22 8 0 1.033031 2.234471 -0.639926 23 1 0 1.924658 2.262726 -1.001896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4715047 1.1067448 0.8758902 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3538193082 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.3378010431 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000928 -0.000193 0.004952 Ang= 0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.182426269 A.U. after 14 cycles NFock= 14 Conv=0.91D-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 0.000028163 -0.000067410 0.000063929 2 6 0.000097487 0.000036386 0.000088907 3 1 0.000085429 -0.000036757 0.000015221 4 1 0.000019547 0.000005670 -0.000005138 5 6 -0.000198323 0.000029756 0.000011103 6 6 0.000093972 -0.000293450 0.000073573 7 1 0.000001677 0.000087561 0.000089995 8 6 0.000028813 -0.000086600 0.000015118 9 1 0.000066408 0.000015722 -0.000007838 10 1 0.000045179 -0.000006543 -0.000098046 11 6 -0.000059366 0.000046165 0.000004014 12 1 -0.000029542 -0.000031563 0.000015903 13 1 -0.000014326 0.000000088 0.000045755 14 1 -0.000026099 0.000010514 0.000000295 15 6 0.000018700 0.000106926 -0.000022631 16 1 -0.000007235 -0.000025128 -0.000000613 17 1 -0.000022688 0.000030492 -0.000063334 18 1 0.000035864 -0.000003475 -0.000046256 19 8 -0.000052771 0.000111948 0.000632392 20 8 0.000042764 -0.000111605 -0.000684164 21 8 -0.000054035 -0.000097386 0.000107856 22 8 -0.000058584 0.000217948 -0.000232589 23 1 -0.000041034 0.000060743 -0.000003454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684164 RMS 0.000136399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694670 RMS 0.000108198 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.09D-05 DEPred=-1.53D-05 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 7.6762D-01 1.2187D-01 Trust test= 7.10D-01 RLast= 4.06D-02 DXMaxT set to 4.56D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00249 0.00298 0.00330 0.00410 0.00423 Eigenvalues --- 0.00438 0.00546 0.01447 0.03526 0.03727 Eigenvalues --- 0.04070 0.04821 0.05161 0.05485 0.05523 Eigenvalues --- 0.05586 0.05651 0.05795 0.05811 0.06383 Eigenvalues --- 0.07025 0.08072 0.08373 0.12096 0.14674 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16103 0.16250 0.16404 Eigenvalues --- 0.16895 0.18948 0.21154 0.22024 0.25388 Eigenvalues --- 0.26435 0.27831 0.29305 0.29631 0.30302 Eigenvalues --- 0.31715 0.33235 0.34004 0.34040 0.34134 Eigenvalues --- 0.34147 0.34178 0.34234 0.34267 0.34297 Eigenvalues --- 0.34330 0.34484 0.34598 0.35518 0.37336 Eigenvalues --- 0.42197 0.50784 0.59182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.44825190D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68062 0.24766 0.07172 Iteration 1 RMS(Cart)= 0.00427259 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05447 -0.00006 -0.00024 0.00019 -0.00005 2.05442 R2 2.05548 0.00000 -0.00020 0.00022 0.00003 2.05550 R3 2.05933 -0.00002 -0.00024 0.00029 0.00005 2.05938 R4 2.86682 -0.00023 -0.00048 0.00000 -0.00048 2.86634 R5 2.92110 -0.00005 -0.00032 0.00037 0.00006 2.92116 R6 2.86597 -0.00014 -0.00020 -0.00021 -0.00041 2.86556 R7 2.79128 0.00002 0.00047 -0.00035 0.00012 2.79140 R8 2.06292 -0.00009 -0.00037 0.00026 -0.00011 2.06281 R9 2.87786 0.00003 0.00007 -0.00015 -0.00008 2.87777 R10 2.69178 0.00005 -0.00015 0.00049 0.00033 2.69212 R11 2.06014 -0.00005 -0.00025 0.00023 -0.00002 2.06013 R12 2.06303 -0.00009 -0.00028 0.00017 -0.00010 2.06292 R13 2.87711 -0.00015 -0.00028 -0.00003 -0.00031 2.87680 R14 2.05976 -0.00004 -0.00028 0.00029 0.00001 2.05976 R15 2.06172 -0.00004 -0.00027 0.00026 -0.00001 2.06171 R16 2.05852 -0.00002 -0.00023 0.00027 0.00004 2.05856 R17 2.05754 -0.00003 -0.00021 0.00023 0.00002 2.05756 R18 2.05711 -0.00006 -0.00028 0.00026 -0.00002 2.05709 R19 2.05779 -0.00004 -0.00025 0.00024 -0.00001 2.05779 R20 2.45415 0.00069 -0.00030 0.00142 0.00113 2.45527 R21 2.69164 0.00037 0.00072 0.00027 0.00099 2.69263 R22 1.81927 -0.00004 -0.00059 0.00076 0.00017 1.81944 A1 1.89303 0.00007 0.00008 0.00009 0.00016 1.89320 A2 1.90496 0.00003 0.00009 0.00009 0.00018 1.90514 A3 1.93975 -0.00010 -0.00013 -0.00040 -0.00053 1.93922 A4 1.89961 0.00005 -0.00001 0.00041 0.00040 1.90001 A5 1.91353 -0.00011 -0.00015 -0.00024 -0.00039 1.91314 A6 1.91243 0.00005 0.00013 0.00007 0.00019 1.91262 A7 1.96575 -0.00020 -0.00006 -0.00069 -0.00075 1.96501 A8 1.95221 0.00000 -0.00023 -0.00006 -0.00029 1.95192 A9 1.89400 0.00009 -0.00007 0.00046 0.00039 1.89438 A10 1.97129 0.00011 0.00019 -0.00008 0.00011 1.97140 A11 1.86083 0.00005 0.00003 0.00050 0.00052 1.86135 A12 1.80881 -0.00004 0.00016 0.00001 0.00017 1.80898 A13 1.88029 -0.00004 0.00001 -0.00022 -0.00021 1.88008 A14 1.99522 0.00025 0.00066 0.00005 0.00071 1.99592 A15 1.92852 -0.00031 -0.00021 -0.00049 -0.00070 1.92782 A16 1.91725 -0.00006 0.00000 0.00032 0.00032 1.91757 A17 1.89704 -0.00001 -0.00080 0.00015 -0.00064 1.89639 A18 1.84388 0.00017 0.00026 0.00021 0.00047 1.84435 A19 1.89254 0.00004 0.00040 -0.00030 0.00010 1.89264 A20 1.89944 0.00003 -0.00018 0.00036 0.00018 1.89963 A21 1.96123 -0.00004 0.00009 -0.00031 -0.00021 1.96102 A22 1.86582 0.00001 0.00001 0.00025 0.00026 1.86608 A23 1.92243 -0.00002 -0.00019 0.00015 -0.00004 1.92239 A24 1.91964 -0.00002 -0.00013 -0.00012 -0.00026 1.91939 A25 1.93774 -0.00001 -0.00004 0.00001 -0.00002 1.93771 A26 1.93606 -0.00002 -0.00013 0.00011 -0.00002 1.93604 A27 1.93542 -0.00002 0.00007 -0.00031 -0.00024 1.93519 A28 1.88937 0.00002 -0.00005 0.00024 0.00019 1.88956 A29 1.88110 0.00001 0.00012 -0.00007 0.00005 1.88115 A30 1.88202 0.00002 0.00004 0.00002 0.00005 1.88207 A31 1.90466 0.00004 0.00023 -0.00009 0.00014 1.90480 A32 1.94609 -0.00006 0.00000 -0.00035 -0.00035 1.94574 A33 1.92575 -0.00005 -0.00020 -0.00003 -0.00022 1.92552 A34 1.89764 0.00002 -0.00002 0.00021 0.00018 1.89782 A35 1.89619 0.00002 -0.00001 0.00019 0.00019 1.89637 A36 1.89267 0.00004 0.00000 0.00008 0.00009 1.89275 A37 1.97874 0.00007 0.00064 -0.00088 -0.00024 1.97850 A38 1.91884 -0.00004 -0.00019 0.00013 -0.00005 1.91879 A39 1.76387 0.00010 -0.00026 0.00055 0.00028 1.76415 D1 0.92317 0.00000 -0.00045 0.00240 0.00195 0.92512 D2 -3.11757 -0.00001 -0.00044 0.00166 0.00122 -3.11635 D3 -1.13282 0.00000 -0.00040 0.00190 0.00150 -1.13132 D4 -1.16946 0.00004 -0.00037 0.00270 0.00233 -1.16713 D5 1.07299 0.00003 -0.00035 0.00195 0.00160 1.07459 D6 3.05774 0.00004 -0.00032 0.00220 0.00188 3.05962 D7 3.02997 0.00001 -0.00034 0.00230 0.00196 3.03193 D8 -1.01077 0.00000 -0.00032 0.00156 0.00123 -1.00954 D9 0.97397 0.00001 -0.00029 0.00180 0.00151 0.97548 D10 -1.00197 0.00003 -0.00160 -0.00395 -0.00556 -1.00753 D11 -3.13812 -0.00002 -0.00205 -0.00423 -0.00628 3.13879 D12 1.06804 -0.00019 -0.00268 -0.00418 -0.00686 1.06119 D13 3.04877 0.00010 -0.00140 -0.00321 -0.00461 3.04416 D14 0.91262 0.00005 -0.00185 -0.00349 -0.00533 0.90729 D15 -1.16440 -0.00012 -0.00248 -0.00343 -0.00591 -1.17031 D16 1.07348 0.00006 -0.00170 -0.00347 -0.00517 1.06831 D17 -1.06267 0.00000 -0.00215 -0.00375 -0.00590 -1.06857 D18 -3.13969 -0.00016 -0.00278 -0.00369 -0.00647 3.13702 D19 -1.24378 0.00008 0.00023 -0.00030 -0.00007 -1.24385 D20 2.94283 0.00007 0.00011 -0.00028 -0.00017 2.94266 D21 0.83843 0.00009 0.00024 -0.00013 0.00011 0.83854 D22 0.99573 -0.00009 0.00011 -0.00137 -0.00125 0.99448 D23 -1.10085 -0.00010 -0.00001 -0.00134 -0.00135 -1.10220 D24 3.07795 -0.00008 0.00013 -0.00120 -0.00107 3.07687 D25 3.00249 -0.00001 0.00032 -0.00081 -0.00049 3.00200 D26 0.90591 -0.00002 0.00021 -0.00079 -0.00058 0.90533 D27 -1.19848 0.00001 0.00034 -0.00065 -0.00031 -1.19879 D28 1.02177 -0.00003 0.00300 -0.00048 0.00252 1.02428 D29 -1.09990 0.00013 0.00309 -0.00020 0.00289 -1.09701 D30 3.09916 0.00000 0.00279 -0.00034 0.00245 3.10161 D31 0.76988 0.00008 -0.00142 0.00246 0.00104 0.77092 D32 -1.25372 0.00004 -0.00155 0.00213 0.00058 -1.25314 D33 2.89903 0.00007 -0.00132 0.00223 0.00091 2.89994 D34 -1.34599 0.00001 -0.00189 0.00247 0.00058 -1.34541 D35 2.91360 -0.00003 -0.00202 0.00214 0.00012 2.91372 D36 0.78316 0.00000 -0.00179 0.00224 0.00046 0.78362 D37 2.89408 -0.00004 -0.00110 0.00201 0.00092 2.89500 D38 0.87048 -0.00008 -0.00123 0.00169 0.00046 0.87094 D39 -1.25996 -0.00005 -0.00099 0.00179 0.00080 -1.25916 D40 -1.51890 0.00024 0.00340 -0.00052 0.00288 -1.51602 D41 0.54089 0.00000 0.00281 -0.00098 0.00183 0.54272 D42 2.59761 0.00001 0.00255 -0.00042 0.00213 2.59974 D43 1.02444 0.00000 -0.00001 0.00044 0.00043 1.02487 D44 -1.07717 -0.00001 0.00017 0.00005 0.00022 -1.07695 D45 3.11520 -0.00001 0.00016 0.00016 0.00032 3.11552 D46 3.13652 0.00002 0.00043 -0.00005 0.00038 3.13690 D47 1.03491 0.00001 0.00061 -0.00044 0.00017 1.03508 D48 -1.05591 0.00001 0.00060 -0.00033 0.00027 -1.05563 D49 -1.09449 0.00000 0.00025 0.00027 0.00052 -1.09396 D50 3.08709 -0.00001 0.00043 -0.00012 0.00031 3.08740 D51 0.99628 0.00000 0.00042 -0.00001 0.00041 0.99669 D52 -1.86896 -0.00006 -0.00343 -0.00815 -0.01157 -1.88054 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.015078 0.001800 NO RMS Displacement 0.004275 0.001200 NO Predicted change in Energy=-3.287859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.596153 1.235039 -1.403182 2 6 0 -1.733627 1.214899 -0.324948 3 1 0 -1.366882 2.152501 0.086813 4 1 0 -2.796369 1.123766 -0.101580 5 6 0 -0.981454 0.055482 0.300086 6 6 0 0.510831 0.029926 -0.102355 7 1 0 0.560369 -0.021463 -1.191609 8 6 0 1.306019 -1.117210 0.506603 9 1 0 0.714999 -2.029392 0.422373 10 1 0 1.442835 -0.924595 1.572382 11 6 0 2.658864 -1.305082 -0.165724 12 1 0 3.260369 -0.398936 -0.093974 13 1 0 2.538338 -1.552770 -1.221388 14 1 0 3.217392 -2.113278 0.304944 15 6 0 -1.190454 -0.009083 1.800617 16 1 0 -0.658992 0.816698 2.270885 17 1 0 -0.819426 -0.944860 2.214901 18 1 0 -2.249433 0.077424 2.039064 19 8 0 -1.573282 -1.206516 -0.188852 20 8 0 -1.536874 -1.325514 -1.482153 21 8 0 1.162966 1.221235 0.327771 22 8 0 1.018703 2.237924 -0.660061 23 1 0 1.911999 2.277048 -1.017114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087150 0.000000 3 H 1.764763 1.087725 0.000000 4 H 1.773998 1.089780 1.771221 0.000000 5 C 2.161096 1.516800 2.142786 2.143941 0.000000 6 C 2.753876 2.547804 2.840232 3.483398 1.545810 7 H 2.504825 2.746290 3.174078 3.710445 2.146693 8 C 4.195588 3.920416 4.244011 4.713963 2.578835 9 H 4.396657 4.132758 4.683489 4.748331 2.690652 10 H 4.770058 4.274016 4.423793 4.996877 2.908000 11 C 5.107709 5.066521 5.312747 5.971849 3.914081 12 H 5.288640 5.253362 5.287151 6.245219 4.284255 13 H 4.989885 5.168490 5.539961 6.072637 4.158160 14 H 6.107302 5.998843 6.265782 6.841713 4.725871 15 C 3.460746 2.512210 2.764182 2.735081 1.516391 16 H 3.814715 2.837561 2.656247 3.208000 2.137166 17 H 4.294856 3.457044 3.797646 3.681522 2.166438 18 H 3.689974 2.673660 2.982638 2.444653 2.152277 19 O 2.726960 2.430532 3.376624 2.633206 1.477146 20 O 2.562456 2.798488 3.819311 3.080793 2.322072 21 O 3.257166 2.969231 2.706556 3.983739 2.440959 22 O 2.897495 2.955368 2.501225 4.013480 3.112163 23 H 3.679941 3.859773 3.461969 4.933254 3.878459 6 7 8 9 10 6 C 0.000000 7 H 1.091590 0.000000 8 C 1.522851 2.154201 0.000000 9 H 2.134904 2.580820 1.090173 0.000000 10 H 2.141141 3.038757 1.091652 1.752953 0.000000 11 C 2.529882 2.665296 1.522336 2.156175 2.155112 12 H 2.782796 2.938927 2.167047 3.066580 2.521209 13 H 2.804986 2.501630 2.166628 2.500737 3.065923 14 H 3.476304 3.697991 2.164755 2.506551 2.483631 15 C 2.552880 3.466835 3.022382 3.100316 2.797224 16 H 2.760393 3.765398 3.273219 3.661295 2.817390 17 H 2.844199 3.789565 2.732307 2.596888 2.351821 18 H 3.493850 4.282757 4.051768 3.979977 3.854176 19 O 2.424830 2.638624 2.963445 2.507379 3.504053 20 O 2.816763 2.486643 3.475713 3.032095 4.285975 21 O 1.424607 2.053274 2.349632 3.282713 2.496392 22 O 2.333286 2.365891 3.563787 4.412923 3.894254 23 H 2.801716 2.672172 3.769603 4.695781 4.144409 11 12 13 14 15 11 C 0.000000 12 H 1.089981 0.000000 13 H 1.091010 1.767407 0.000000 14 H 1.089341 1.760668 1.762093 0.000000 15 C 4.512577 4.852967 5.041763 5.108207 0.000000 16 H 4.631110 4.736214 5.294646 5.241760 1.088815 17 H 4.230323 4.719498 4.842749 4.616171 1.088564 18 H 5.555518 5.927452 6.017544 6.139424 1.088934 19 O 4.233356 4.901568 4.253404 4.900674 2.353378 20 O 4.397456 5.079284 4.089865 5.139779 3.553811 21 O 2.977167 2.683640 3.462174 3.916653 3.036699 22 O 3.935402 3.506929 4.122346 4.969751 3.998043 23 H 3.756903 3.135471 3.886069 4.767268 4.774015 16 17 18 19 20 16 H 0.000000 17 H 1.769735 0.000000 18 H 1.769115 1.766608 0.000000 19 O 3.313552 2.532744 2.658814 0.000000 20 O 4.409654 3.785213 3.856805 1.299274 0.000000 21 O 2.694230 3.490430 3.985134 3.694310 4.129272 22 O 3.664012 4.666287 4.757493 4.336426 4.461490 23 H 4.421940 5.318580 5.612137 4.996841 5.008936 21 22 23 21 O 0.000000 22 O 1.424879 0.000000 23 H 1.866683 0.962807 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.594694 1.249862 -1.389514 2 6 0 -1.731636 1.219717 -0.311445 3 1 0 -1.361535 2.152052 0.109178 4 1 0 -2.794552 1.129961 -0.088348 5 6 0 -0.982989 0.051789 0.301867 6 6 0 0.508979 0.025168 -0.101680 7 1 0 0.557740 -0.015811 -1.191410 8 6 0 1.300672 -1.130466 0.495651 9 1 0 0.706565 -2.039814 0.402921 10 1 0 1.438722 -0.948661 1.563168 11 6 0 2.652509 -1.316310 -0.179262 12 1 0 3.257075 -0.412912 -0.099076 13 1 0 2.530572 -1.553338 -1.237209 14 1 0 3.208598 -2.130893 0.283213 15 6 0 -1.191370 -0.026640 1.801823 16 1 0 -0.656895 0.792763 2.279770 17 1 0 -0.823237 -0.967624 2.206789 18 1 0 -2.249922 0.061076 2.041720 19 8 0 -1.579296 -1.203426 -0.198946 20 8 0 -1.544003 -1.309987 -1.493362 21 8 0 1.165324 1.210068 0.339603 22 8 0 1.023906 2.236771 -0.638233 23 1 0 1.917130 2.276382 -0.995414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4710353 1.1066014 0.8764329 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3559876457 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.3399730831 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001743 -0.000231 -0.000916 Ang= -0.23 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) = -537.182428872 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -0.000001113 -0.000012149 0.000041728 2 6 -0.000022871 0.000035934 0.000010850 3 1 0.000004423 -0.000043789 -0.000012021 4 1 0.000040751 0.000007741 -0.000009979 5 6 -0.000088119 -0.000022273 -0.000017869 6 6 0.000036605 -0.000055614 -0.000044662 7 1 -0.000000052 0.000039290 0.000064321 8 6 0.000016268 0.000049179 -0.000009816 9 1 0.000002626 0.000018097 -0.000010808 10 1 0.000006284 -0.000014476 -0.000053456 11 6 0.000024700 -0.000016882 -0.000007378 12 1 -0.000038830 -0.000045576 -0.000003859 13 1 0.000003675 0.000012122 0.000044166 14 1 -0.000013334 0.000015981 -0.000018213 15 6 -0.000012813 0.000010188 0.000033377 16 1 -0.000015979 -0.000022051 -0.000003529 17 1 -0.000023109 0.000037954 -0.000013451 18 1 0.000042852 0.000003097 -0.000006233 19 8 0.000077899 0.000100846 0.000130912 20 8 -0.000007131 -0.000062198 -0.000125749 21 8 0.000031905 -0.000030260 0.000064715 22 8 0.000058186 0.000062022 -0.000139881 23 1 -0.000122823 -0.000067181 0.000086835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139881 RMS 0.000048382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150149 RMS 0.000035759 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.60D-06 DEPred=-3.29D-06 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 7.6762D-01 6.8480D-02 Trust test= 7.92D-01 RLast= 2.28D-02 DXMaxT set to 4.56D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00291 0.00304 0.00330 0.00405 0.00422 Eigenvalues --- 0.00428 0.00603 0.01449 0.03505 0.03788 Eigenvalues --- 0.04105 0.04816 0.05089 0.05491 0.05525 Eigenvalues --- 0.05580 0.05645 0.05791 0.05798 0.06383 Eigenvalues --- 0.07046 0.08117 0.08360 0.12045 0.15507 Eigenvalues --- 0.15885 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16060 0.16265 0.16583 Eigenvalues --- 0.16896 0.18827 0.21388 0.21967 0.24849 Eigenvalues --- 0.26640 0.27857 0.29286 0.29677 0.30115 Eigenvalues --- 0.31885 0.33192 0.34005 0.34035 0.34136 Eigenvalues --- 0.34178 0.34190 0.34228 0.34284 0.34308 Eigenvalues --- 0.34362 0.34465 0.34557 0.35584 0.37193 Eigenvalues --- 0.42572 0.51518 0.54532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.94128111D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80033 0.10323 0.07755 0.01889 Iteration 1 RMS(Cart)= 0.00249713 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05442 -0.00004 -0.00006 -0.00004 -0.00010 2.05432 R2 2.05550 -0.00004 -0.00006 -0.00003 -0.00009 2.05541 R3 2.05938 -0.00004 -0.00008 0.00000 -0.00008 2.05931 R4 2.86634 -0.00003 -0.00004 -0.00012 -0.00016 2.86618 R5 2.92116 0.00001 -0.00011 0.00022 0.00011 2.92127 R6 2.86556 0.00001 0.00003 -0.00009 -0.00006 2.86551 R7 2.79140 -0.00006 0.00011 -0.00024 -0.00013 2.79127 R8 2.06281 -0.00007 -0.00008 -0.00008 -0.00017 2.06264 R9 2.87777 -0.00004 0.00004 -0.00017 -0.00013 2.87764 R10 2.69212 -0.00004 -0.00012 0.00014 0.00002 2.69214 R11 2.06013 -0.00002 -0.00007 0.00004 -0.00003 2.06010 R12 2.06292 -0.00005 -0.00006 -0.00008 -0.00014 2.06279 R13 2.87680 -0.00002 -0.00002 -0.00009 -0.00011 2.87669 R14 2.05976 -0.00006 -0.00008 -0.00004 -0.00012 2.05964 R15 2.06171 -0.00005 -0.00008 -0.00003 -0.00010 2.06161 R16 2.05856 -0.00003 -0.00007 0.00003 -0.00005 2.05851 R17 2.05756 -0.00003 -0.00006 0.00001 -0.00005 2.05751 R18 2.05709 -0.00004 -0.00008 -0.00002 -0.00010 2.05699 R19 2.05779 -0.00004 -0.00007 -0.00002 -0.00009 2.05770 R20 2.45527 0.00013 -0.00032 0.00073 0.00041 2.45569 R21 2.69263 0.00004 0.00000 0.00028 0.00028 2.69291 R22 1.81944 -0.00015 -0.00021 0.00003 -0.00017 1.81927 A1 1.89320 0.00001 -0.00001 0.00007 0.00006 1.89325 A2 1.90514 0.00000 -0.00001 0.00007 0.00006 1.90520 A3 1.93922 -0.00002 0.00007 -0.00026 -0.00019 1.93903 A4 1.90001 0.00001 -0.00009 0.00024 0.00015 1.90016 A5 1.91314 -0.00002 0.00003 -0.00022 -0.00019 1.91295 A6 1.91262 0.00001 0.00000 0.00012 0.00012 1.91274 A7 1.96501 -0.00002 0.00012 -0.00028 -0.00016 1.96485 A8 1.95192 -0.00003 -0.00001 -0.00016 -0.00017 1.95175 A9 1.89438 0.00004 -0.00009 0.00039 0.00030 1.89468 A10 1.97140 0.00004 0.00004 0.00012 0.00015 1.97155 A11 1.86135 -0.00003 -0.00010 0.00003 -0.00007 1.86128 A12 1.80898 -0.00001 0.00002 -0.00004 -0.00002 1.80896 A13 1.88008 0.00000 0.00004 -0.00016 -0.00012 1.87995 A14 1.99592 0.00003 0.00006 0.00023 0.00029 1.99621 A15 1.92782 -0.00003 0.00006 -0.00015 -0.00008 1.92773 A16 1.91757 -0.00001 -0.00006 0.00001 -0.00005 1.91752 A17 1.89639 -0.00001 -0.00011 -0.00022 -0.00033 1.89606 A18 1.84435 0.00003 0.00000 0.00028 0.00028 1.84463 A19 1.89264 -0.00003 0.00010 -0.00029 -0.00019 1.89244 A20 1.89963 0.00000 -0.00009 0.00026 0.00017 1.89980 A21 1.96102 0.00004 0.00007 0.00005 0.00012 1.96114 A22 1.86608 0.00001 -0.00005 0.00013 0.00008 1.86617 A23 1.92239 -0.00001 -0.00005 -0.00007 -0.00012 1.92227 A24 1.91939 -0.00002 0.00001 -0.00008 -0.00006 1.91932 A25 1.93771 -0.00001 -0.00001 -0.00007 -0.00008 1.93764 A26 1.93604 0.00000 -0.00003 0.00003 -0.00001 1.93604 A27 1.93519 0.00001 0.00007 -0.00006 0.00001 1.93520 A28 1.88956 0.00000 -0.00005 0.00008 0.00002 1.88958 A29 1.88115 0.00000 0.00002 0.00002 0.00004 1.88119 A30 1.88207 0.00000 0.00000 0.00001 0.00001 1.88208 A31 1.90480 0.00001 0.00004 0.00006 0.00011 1.90490 A32 1.94574 0.00000 0.00007 -0.00012 -0.00004 1.94570 A33 1.92552 0.00000 -0.00001 -0.00006 -0.00007 1.92545 A34 1.89782 0.00000 -0.00005 0.00010 0.00005 1.89787 A35 1.89637 -0.00001 -0.00004 0.00003 -0.00001 1.89636 A36 1.89275 0.00000 -0.00002 -0.00001 -0.00003 1.89272 A37 1.97850 0.00012 0.00024 0.00009 0.00033 1.97883 A38 1.91879 -0.00014 -0.00005 -0.00033 -0.00037 1.91842 A39 1.76415 -0.00013 -0.00013 -0.00040 -0.00053 1.76362 D1 0.92512 -0.00001 -0.00052 0.00116 0.00065 0.92577 D2 -3.11635 0.00001 -0.00037 0.00095 0.00058 -3.11577 D3 -1.13132 0.00000 -0.00041 0.00104 0.00064 -1.13069 D4 -1.16713 -0.00001 -0.00057 0.00138 0.00082 -1.16631 D5 1.07459 0.00001 -0.00042 0.00117 0.00075 1.07534 D6 3.05962 0.00001 -0.00046 0.00126 0.00081 3.06042 D7 3.03193 -0.00001 -0.00048 0.00116 0.00068 3.03260 D8 -1.00954 0.00001 -0.00034 0.00095 0.00061 -1.00893 D9 0.97548 0.00001 -0.00037 0.00104 0.00067 0.97615 D10 -1.00753 0.00001 0.00061 0.00271 0.00332 -1.00420 D11 3.13879 0.00001 0.00062 0.00267 0.00329 -3.14111 D12 1.06119 -0.00002 0.00054 0.00226 0.00280 1.06399 D13 3.04416 0.00002 0.00049 0.00308 0.00356 3.04772 D14 0.90729 0.00003 0.00050 0.00303 0.00353 0.91082 D15 -1.17031 -0.00001 0.00042 0.00262 0.00304 -1.16727 D16 1.06831 0.00003 0.00050 0.00305 0.00355 1.07186 D17 -1.06857 0.00003 0.00051 0.00300 0.00352 -1.06505 D18 3.13702 0.00000 0.00043 0.00260 0.00303 3.14005 D19 -1.24385 0.00001 0.00009 -0.00047 -0.00038 -1.24423 D20 2.94266 0.00001 0.00007 -0.00056 -0.00048 2.94218 D21 0.83854 0.00001 0.00006 -0.00043 -0.00037 0.83817 D22 0.99448 0.00000 0.00027 -0.00089 -0.00062 0.99386 D23 -1.10220 0.00000 0.00026 -0.00098 -0.00072 -1.10292 D24 3.07687 0.00000 0.00024 -0.00085 -0.00061 3.07626 D25 3.00200 -0.00002 0.00019 -0.00083 -0.00064 3.00136 D26 0.90533 -0.00002 0.00017 -0.00092 -0.00074 0.90459 D27 -1.19879 -0.00002 0.00015 -0.00079 -0.00063 -1.19942 D28 1.02428 0.00001 0.00043 0.00169 0.00213 1.02641 D29 -1.09701 0.00003 0.00040 0.00179 0.00219 -1.09482 D30 3.10161 0.00000 0.00040 0.00167 0.00206 3.10368 D31 0.77092 0.00000 -0.00063 0.00031 -0.00031 0.77060 D32 -1.25314 0.00000 -0.00057 0.00017 -0.00040 -1.25354 D33 2.89994 0.00000 -0.00057 0.00006 -0.00052 2.89943 D34 -1.34541 0.00000 -0.00067 0.00036 -0.00031 -1.34572 D35 2.91372 0.00000 -0.00062 0.00022 -0.00040 2.91332 D36 0.78362 -0.00001 -0.00062 0.00010 -0.00052 0.78310 D37 2.89500 0.00000 -0.00051 0.00046 -0.00005 2.89495 D38 0.87094 0.00000 -0.00046 0.00032 -0.00014 0.87080 D39 -1.25916 0.00000 -0.00046 0.00021 -0.00025 -1.25942 D40 -1.51602 0.00001 0.00048 -0.00070 -0.00021 -1.51623 D41 0.54272 -0.00001 0.00050 -0.00112 -0.00061 0.54210 D42 2.59974 -0.00002 0.00038 -0.00107 -0.00069 2.59906 D43 1.02487 0.00001 -0.00009 0.00064 0.00055 1.02542 D44 -1.07695 0.00001 0.00000 0.00057 0.00057 -1.07638 D45 3.11552 0.00001 -0.00002 0.00057 0.00055 3.11608 D46 3.13690 0.00000 0.00005 0.00025 0.00030 3.13720 D47 1.03508 0.00000 0.00014 0.00018 0.00032 1.03540 D48 -1.05563 0.00000 0.00012 0.00018 0.00031 -1.05533 D49 -1.09396 -0.00001 -0.00004 0.00033 0.00029 -1.09367 D50 3.08740 0.00000 0.00006 0.00026 0.00032 3.08771 D51 0.99669 -0.00001 0.00004 0.00026 0.00030 0.99699 D52 -1.88054 0.00002 0.00146 -0.00013 0.00133 -1.87921 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.008329 0.001800 NO RMS Displacement 0.002497 0.001200 NO Predicted change in Energy=-5.026799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.596508 1.232040 -1.404414 2 6 0 -1.733912 1.213840 -0.326188 3 1 0 -1.367000 2.152042 0.083925 4 1 0 -2.796582 1.123050 -0.102541 5 6 0 -0.981504 0.055638 0.300610 6 6 0 0.510945 0.030366 -0.101464 7 1 0 0.560641 -0.018960 -1.190717 8 6 0 1.305920 -1.117962 0.505347 9 1 0 0.714551 -2.029746 0.419476 10 1 0 1.443058 -0.927392 1.571378 11 6 0 2.658516 -1.305244 -0.167513 12 1 0 3.260488 -0.399636 -0.093899 13 1 0 2.537712 -1.550604 -1.223633 14 1 0 3.216601 -2.114754 0.301363 15 6 0 -1.191036 -0.006740 1.801129 16 1 0 -0.659782 0.819662 2.270475 17 1 0 -0.820267 -0.941931 2.216828 18 1 0 -2.250070 0.080121 2.038985 19 8 0 -1.572340 -1.207430 -0.186554 20 8 0 -1.533364 -1.329921 -1.479673 21 8 0 1.163084 1.221001 0.330562 22 8 0 1.019198 2.238790 -0.656407 23 1 0 1.912389 2.277013 -1.013575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087098 0.000000 3 H 1.764718 1.087676 0.000000 4 H 1.773959 1.089739 1.771243 0.000000 5 C 2.160847 1.516715 2.142538 2.143923 0.000000 6 C 2.753735 2.547645 2.839464 3.483346 1.545868 7 H 2.502790 2.744481 3.170766 3.709348 2.146586 8 C 4.194494 3.920374 4.244411 4.714042 2.579063 9 H 4.393952 4.131807 4.683246 4.747702 2.690642 10 H 4.770476 4.275368 4.426269 4.998086 2.908556 11 C 5.106169 5.066003 5.312328 5.971510 3.914191 12 H 5.288689 5.253694 5.287375 6.245539 4.284555 13 H 4.986738 5.166655 5.537695 6.071241 4.157909 14 H 6.105467 5.998411 6.265957 6.841410 4.725959 15 C 3.460418 2.511973 2.764072 2.734624 1.516362 16 H 3.814751 2.837568 2.656388 3.207673 2.137196 17 H 4.294425 3.456736 3.797481 3.680956 2.166340 18 H 3.689317 2.673160 2.982437 2.443872 2.152163 19 O 2.726679 2.430669 3.376592 2.633811 1.477077 20 O 2.563844 2.800262 3.820547 3.083712 2.322441 21 O 3.259695 2.970514 2.707211 3.984486 2.440948 22 O 2.900857 2.956210 2.499911 4.013953 3.112048 23 H 3.681994 3.859838 3.460421 4.933156 3.877655 6 7 8 9 10 6 C 0.000000 7 H 1.091501 0.000000 8 C 1.522781 2.154038 0.000000 9 H 2.134688 2.580633 1.090156 0.000000 10 H 2.141153 3.038598 1.091580 1.752936 0.000000 11 C 2.529877 2.665061 1.522278 2.156029 2.154960 12 H 2.782975 2.938894 2.166893 3.066367 2.520858 13 H 2.804731 2.501165 2.166532 2.500660 3.065738 14 H 3.476260 3.697672 2.164695 2.506279 2.483590 15 C 2.553033 3.466939 3.024675 3.103672 2.799792 16 H 2.760378 3.764647 3.276286 3.665257 2.821856 17 H 2.844637 3.790797 2.735110 2.601822 2.353605 18 H 3.493881 4.282626 4.053704 3.982879 3.856544 19 O 2.424759 2.640154 2.961606 2.504665 3.501624 20 O 2.815856 2.487363 3.470845 3.024838 4.281359 21 O 1.424620 2.052980 2.349830 3.282749 2.496719 22 O 2.333113 2.364993 3.563659 4.412565 3.894534 23 H 2.800610 2.670224 3.768393 4.694318 4.143726 11 12 13 14 15 11 C 0.000000 12 H 1.089915 0.000000 13 H 1.090955 1.767324 0.000000 14 H 1.089316 1.760621 1.762035 0.000000 15 C 4.514501 4.854026 5.043437 5.110801 0.000000 16 H 4.633586 4.737665 5.296312 5.245431 1.088787 17 H 4.233085 4.720816 4.845954 4.619613 1.088511 18 H 5.557166 5.928374 6.018870 6.141767 1.088886 19 O 4.232030 4.900750 4.252744 4.898496 2.353281 20 O 4.392520 5.076103 4.085085 5.133247 3.554105 21 O 2.977635 2.684351 3.462213 3.917275 3.035094 22 O 3.935296 3.507291 4.121545 4.969834 3.995876 23 H 3.755675 3.134905 3.884045 4.766303 4.771723 16 17 18 19 20 16 H 0.000000 17 H 1.769701 0.000000 18 H 1.769046 1.766509 0.000000 19 O 3.313435 2.532261 2.658971 0.000000 20 O 4.409928 3.784595 3.857828 1.299493 0.000000 21 O 2.692058 3.488546 3.983709 3.694216 4.129769 22 O 3.660538 4.664343 4.755324 4.337426 4.464195 23 H 4.418702 5.316438 5.609860 4.996864 5.010034 21 22 23 21 O 0.000000 22 O 1.425028 0.000000 23 H 1.866366 0.962715 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.594046 1.244142 -1.395928 2 6 0 -1.731702 1.218723 -0.317880 3 1 0 -1.361468 2.152630 0.098993 4 1 0 -2.794734 1.130182 -0.095047 5 6 0 -0.983602 0.053347 0.300722 6 6 0 0.508816 0.025549 -0.101301 7 1 0 0.558523 -0.016159 -1.190872 8 6 0 1.299523 -1.129965 0.497391 9 1 0 0.704872 -2.038963 0.404908 10 1 0 1.437164 -0.947529 1.564780 11 6 0 2.651549 -1.317323 -0.176592 12 1 0 3.256783 -0.414451 -0.096407 13 1 0 2.530041 -1.554678 -1.234459 14 1 0 3.206619 -2.132184 0.286560 15 6 0 -1.193619 -0.019012 1.800726 16 1 0 -0.659459 0.802080 2.276054 17 1 0 -0.826311 -0.958491 2.209773 18 1 0 -2.252373 0.069979 2.039040 19 8 0 -1.578922 -1.204054 -0.195558 20 8 0 -1.540165 -1.317426 -1.489516 21 8 0 1.165186 1.210691 0.339333 22 8 0 1.025157 2.236033 -0.640346 23 1 0 1.918543 2.273577 -0.997098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4706044 1.1073860 0.8763083 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3666832038 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.3506682997 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001308 0.000396 0.000021 Ang= 0.16 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) = -537.182429298 A.U. after 14 cycles NFock= 14 Conv=0.25D-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 -0.000001980 -0.000000557 -0.000012586 2 6 -0.000016996 -0.000001918 -0.000006517 3 1 -0.000008429 -0.000008911 -0.000005920 4 1 0.000017594 0.000011589 -0.000007153 5 6 -0.000008715 -0.000071083 -0.000026576 6 6 0.000026657 -0.000003404 -0.000021093 7 1 0.000006608 0.000001116 0.000019057 8 6 -0.000037334 -0.000003792 -0.000001637 9 1 0.000013584 0.000011925 0.000012192 10 1 -0.000007947 -0.000001496 0.000000135 11 6 0.000018384 -0.000006056 -0.000000415 12 1 -0.000002806 -0.000010636 -0.000006316 13 1 0.000000542 0.000001890 0.000009687 14 1 -0.000006081 0.000007831 -0.000008869 15 6 0.000017081 -0.000006181 0.000028375 16 1 -0.000007947 -0.000012928 -0.000005879 17 1 0.000008280 0.000003559 0.000003122 18 1 0.000012425 -0.000001352 0.000004873 19 8 0.000004988 0.000055443 -0.000040395 20 8 -0.000010871 0.000032512 0.000076510 21 8 -0.000023664 0.000008801 -0.000000877 22 8 0.000059271 0.000001851 -0.000028714 23 1 -0.000052644 -0.000008204 0.000018997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076510 RMS 0.000021856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084199 RMS 0.000018185 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.26D-07 DEPred=-5.03D-07 R= 8.48D-01 Trust test= 8.48D-01 RLast= 1.12D-02 DXMaxT set to 4.56D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00295 0.00328 0.00364 0.00389 0.00426 Eigenvalues --- 0.00512 0.00612 0.01364 0.03518 0.03796 Eigenvalues --- 0.04115 0.04835 0.05064 0.05493 0.05525 Eigenvalues --- 0.05585 0.05642 0.05778 0.05801 0.06383 Eigenvalues --- 0.07057 0.08122 0.08343 0.12047 0.15016 Eigenvalues --- 0.15805 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16137 0.16361 0.16850 Eigenvalues --- 0.18023 0.18401 0.21397 0.21915 0.24288 Eigenvalues --- 0.27136 0.27762 0.29302 0.29680 0.30187 Eigenvalues --- 0.31479 0.33064 0.34004 0.34070 0.34115 Eigenvalues --- 0.34138 0.34188 0.34226 0.34276 0.34291 Eigenvalues --- 0.34352 0.34437 0.34748 0.34865 0.37217 Eigenvalues --- 0.42496 0.52231 0.55407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.66099389D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.69436 0.28188 0.00865 0.01311 0.00199 Iteration 1 RMS(Cart)= 0.00129343 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05432 0.00001 0.00002 -0.00001 0.00001 2.05432 R2 2.05541 -0.00001 0.00002 -0.00006 -0.00004 2.05537 R3 2.05931 -0.00002 0.00001 -0.00006 -0.00005 2.05925 R4 2.86618 0.00002 0.00004 -0.00001 0.00003 2.86621 R5 2.92127 0.00000 -0.00005 0.00009 0.00004 2.92131 R6 2.86551 0.00002 0.00002 0.00004 0.00006 2.86557 R7 2.79127 -0.00008 0.00006 -0.00030 -0.00024 2.79103 R8 2.06264 -0.00002 0.00004 -0.00010 -0.00007 2.06257 R9 2.87764 -0.00001 0.00005 -0.00009 -0.00004 2.87760 R10 2.69214 0.00000 -0.00002 0.00001 -0.00001 2.69213 R11 2.06010 -0.00002 0.00000 -0.00004 -0.00004 2.06006 R12 2.06279 0.00000 0.00003 -0.00006 -0.00003 2.06276 R13 2.87669 0.00001 0.00003 -0.00001 0.00002 2.87671 R14 2.05964 -0.00001 0.00003 -0.00007 -0.00004 2.05960 R15 2.06161 -0.00001 0.00002 -0.00006 -0.00004 2.06157 R16 2.05851 -0.00001 0.00000 -0.00004 -0.00003 2.05848 R17 2.05751 -0.00002 0.00001 -0.00005 -0.00005 2.05746 R18 2.05699 0.00000 0.00002 -0.00003 -0.00001 2.05697 R19 2.05770 -0.00001 0.00002 -0.00005 -0.00004 2.05766 R20 2.45569 -0.00008 -0.00017 0.00016 -0.00001 2.45568 R21 2.69291 0.00000 -0.00008 0.00008 0.00000 2.69291 R22 1.81927 -0.00006 0.00002 -0.00013 -0.00011 1.81916 A1 1.89325 0.00000 -0.00002 0.00002 0.00000 1.89326 A2 1.90520 -0.00001 -0.00002 0.00000 -0.00002 1.90518 A3 1.93903 0.00000 0.00007 -0.00011 -0.00004 1.93899 A4 1.90016 -0.00001 -0.00006 0.00005 -0.00001 1.90015 A5 1.91295 0.00000 0.00006 -0.00008 -0.00002 1.91293 A6 1.91274 0.00001 -0.00003 0.00012 0.00009 1.91283 A7 1.96485 0.00000 0.00006 -0.00012 -0.00006 1.96478 A8 1.95175 0.00005 0.00005 0.00009 0.00014 1.95190 A9 1.89468 -0.00004 -0.00010 0.00000 -0.00010 1.89458 A10 1.97155 -0.00005 -0.00004 -0.00010 -0.00014 1.97141 A11 1.86128 0.00003 0.00001 0.00014 0.00015 1.86144 A12 1.80896 0.00000 0.00001 0.00000 0.00001 1.80897 A13 1.87995 0.00002 0.00004 0.00006 0.00010 1.88006 A14 1.99621 -0.00003 -0.00007 0.00003 -0.00004 1.99617 A15 1.92773 -0.00001 0.00003 -0.00016 -0.00013 1.92760 A16 1.91752 0.00001 0.00001 0.00006 0.00007 1.91759 A17 1.89606 -0.00001 0.00008 -0.00018 -0.00010 1.89596 A18 1.84463 0.00002 -0.00008 0.00017 0.00009 1.84472 A19 1.89244 0.00001 0.00007 -0.00006 0.00001 1.89246 A20 1.89980 -0.00001 -0.00006 0.00006 0.00000 1.89980 A21 1.96114 0.00000 -0.00003 0.00008 0.00005 1.96119 A22 1.86617 0.00000 -0.00003 -0.00001 -0.00005 1.86612 A23 1.92227 0.00000 0.00003 -0.00004 -0.00001 1.92226 A24 1.91932 0.00000 0.00002 -0.00003 -0.00001 1.91931 A25 1.93764 0.00001 0.00002 -0.00002 0.00001 1.93764 A26 1.93604 0.00000 0.00000 0.00000 0.00000 1.93603 A27 1.93520 0.00000 0.00001 0.00003 0.00003 1.93523 A28 1.88958 0.00000 -0.00001 0.00000 -0.00002 1.88957 A29 1.88119 0.00000 -0.00001 0.00001 0.00000 1.88119 A30 1.88208 0.00000 0.00000 -0.00001 -0.00001 1.88207 A31 1.90490 0.00000 -0.00003 0.00005 0.00003 1.90493 A32 1.94570 0.00000 0.00002 -0.00004 -0.00002 1.94568 A33 1.92545 0.00001 0.00002 0.00002 0.00004 1.92549 A34 1.89787 0.00000 -0.00002 0.00000 -0.00002 1.89785 A35 1.89636 0.00000 0.00000 -0.00001 -0.00001 1.89635 A36 1.89272 0.00000 0.00001 -0.00002 -0.00001 1.89271 A37 1.97883 -0.00005 -0.00007 0.00003 -0.00003 1.97880 A38 1.91842 0.00000 0.00011 -0.00017 -0.00006 1.91836 A39 1.76362 -0.00001 0.00015 -0.00024 -0.00010 1.76352 D1 0.92577 0.00001 -0.00026 0.00051 0.00025 0.92602 D2 -3.11577 -0.00001 -0.00022 0.00035 0.00013 -3.11564 D3 -1.13069 0.00000 -0.00024 0.00040 0.00016 -1.13053 D4 -1.16631 0.00001 -0.00032 0.00060 0.00029 -1.16602 D5 1.07534 -0.00001 -0.00028 0.00045 0.00016 1.07550 D6 3.06042 -0.00001 -0.00030 0.00050 0.00020 3.06062 D7 3.03260 0.00001 -0.00026 0.00052 0.00025 3.03286 D8 -1.00893 -0.00001 -0.00023 0.00036 0.00013 -1.00880 D9 0.97615 -0.00001 -0.00024 0.00041 0.00016 0.97631 D10 -1.00420 0.00001 -0.00097 -0.00030 -0.00127 -1.00547 D11 -3.14111 0.00001 -0.00096 -0.00045 -0.00141 3.14067 D12 1.06399 0.00001 -0.00083 -0.00057 -0.00140 1.06258 D13 3.04772 -0.00001 -0.00105 -0.00024 -0.00130 3.04643 D14 0.91082 -0.00002 -0.00104 -0.00039 -0.00143 0.90938 D15 -1.16727 -0.00002 -0.00091 -0.00052 -0.00143 -1.16870 D16 1.07186 -0.00001 -0.00105 -0.00028 -0.00133 1.07053 D17 -1.06505 -0.00002 -0.00104 -0.00042 -0.00147 -1.06652 D18 3.14005 -0.00001 -0.00091 -0.00055 -0.00146 3.13858 D19 -1.24423 -0.00001 0.00013 0.00005 0.00018 -1.24405 D20 2.94218 0.00000 0.00016 0.00005 0.00021 2.94238 D21 0.83817 0.00000 0.00012 0.00008 0.00021 0.83838 D22 0.99386 -0.00001 0.00022 -0.00012 0.00010 0.99396 D23 -1.10292 0.00000 0.00025 -0.00012 0.00013 -1.10279 D24 3.07626 0.00000 0.00021 -0.00009 0.00012 3.07639 D25 3.00136 0.00001 0.00022 0.00000 0.00022 3.00159 D26 0.90459 0.00002 0.00025 0.00000 0.00025 0.90483 D27 -1.19942 0.00002 0.00021 0.00004 0.00025 -1.19917 D28 1.02641 -0.00003 -0.00055 -0.00127 -0.00183 1.02458 D29 -1.09482 -0.00003 -0.00057 -0.00121 -0.00178 -1.09660 D30 3.10368 0.00001 -0.00053 -0.00116 -0.00170 3.10198 D31 0.77060 0.00001 0.00001 0.00032 0.00033 0.77093 D32 -1.25354 0.00001 0.00004 0.00033 0.00037 -1.25317 D33 2.89943 0.00001 0.00008 0.00028 0.00035 2.89978 D34 -1.34572 0.00000 0.00000 0.00017 0.00017 -1.34556 D35 2.91332 0.00000 0.00003 0.00018 0.00022 2.91353 D36 0.78310 0.00000 0.00007 0.00013 0.00020 0.78330 D37 2.89495 -0.00001 -0.00006 0.00026 0.00020 2.89515 D38 0.87080 0.00000 -0.00003 0.00027 0.00025 0.87105 D39 -1.25942 0.00000 0.00001 0.00022 0.00023 -1.25919 D40 -1.51623 -0.00002 0.00017 -0.00082 -0.00065 -1.51687 D41 0.54210 -0.00001 0.00029 -0.00094 -0.00066 0.54145 D42 2.59906 0.00000 0.00030 -0.00087 -0.00058 2.59848 D43 1.02542 0.00000 -0.00018 0.00029 0.00011 1.02552 D44 -1.07638 0.00000 -0.00017 0.00030 0.00013 -1.07625 D45 3.11608 0.00000 -0.00017 0.00030 0.00013 3.11620 D46 3.13720 0.00000 -0.00008 0.00023 0.00015 3.13735 D47 1.03540 0.00000 -0.00008 0.00025 0.00017 1.03557 D48 -1.05533 0.00000 -0.00007 0.00024 0.00017 -1.05516 D49 -1.09367 0.00000 -0.00009 0.00017 0.00008 -1.09359 D50 3.08771 0.00000 -0.00009 0.00019 0.00010 3.08782 D51 0.99699 0.00000 -0.00009 0.00019 0.00010 0.99709 D52 -1.87921 0.00000 -0.00020 0.00145 0.00125 -1.87796 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004764 0.001800 NO RMS Displacement 0.001293 0.001200 NO Predicted change in Energy=-1.399955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.596493 1.233012 -1.403840 2 6 0 -1.733730 1.214298 -0.325597 3 1 0 -1.366403 2.152124 0.084942 4 1 0 -2.796378 1.123814 -0.101856 5 6 0 -0.981578 0.055493 0.300432 6 6 0 0.510875 0.030237 -0.101708 7 1 0 0.560635 -0.019666 -1.190897 8 6 0 1.306042 -1.117532 0.505850 9 1 0 0.714977 -2.029521 0.420325 10 1 0 1.442850 -0.926404 1.571809 11 6 0 2.658877 -1.304796 -0.166555 12 1 0 3.260619 -0.399044 -0.093157 13 1 0 2.538422 -1.550600 -1.222589 14 1 0 3.217020 -2.113980 0.302777 15 6 0 -1.190873 -0.007925 1.800974 16 1 0 -0.659499 0.818079 2.270828 17 1 0 -0.820079 -0.943425 2.215934 18 1 0 -2.249836 0.078819 2.039102 19 8 0 -1.572817 -1.206929 -0.187529 20 8 0 -1.535885 -1.327531 -1.480881 21 8 0 1.162646 1.221340 0.329559 22 8 0 1.019143 2.238137 -0.658485 23 1 0 1.912207 2.275242 -1.015937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087102 0.000000 3 H 1.764704 1.087653 0.000000 4 H 1.773925 1.089711 1.771199 0.000000 5 C 2.160836 1.516731 2.142519 2.143979 0.000000 6 C 2.753763 2.547622 2.839263 3.483366 1.545889 7 H 2.503546 2.745090 3.171421 3.709864 2.146656 8 C 4.194839 3.920325 4.243793 4.714105 2.579029 9 H 4.394837 4.132182 4.683032 4.748243 2.690717 10 H 4.770237 4.274741 4.424931 4.997560 2.908328 11 C 5.106811 5.066175 5.311914 5.971779 3.914254 12 H 5.288953 5.253610 5.286730 6.245510 4.284595 13 H 4.987872 5.167256 5.537822 6.071954 4.158068 14 H 6.106127 5.998517 6.265370 6.841637 4.725975 15 C 3.460532 2.512136 2.764306 2.734820 1.516395 16 H 3.814880 2.837672 2.656593 3.207702 2.137225 17 H 4.294468 3.456864 3.797633 3.681221 2.166349 18 H 3.689561 2.673477 2.982916 2.444263 2.152207 19 O 2.726404 2.430493 3.376401 2.633782 1.476950 20 O 2.562419 2.799057 3.819494 3.082150 2.322303 21 O 3.258474 2.969558 2.705973 3.983655 2.440849 22 O 2.899548 2.955904 2.500183 4.013696 3.112288 23 H 3.680718 3.859408 3.460691 4.932759 3.877384 6 7 8 9 10 6 C 0.000000 7 H 1.091466 0.000000 8 C 1.522758 2.154041 0.000000 9 H 2.134662 2.580577 1.090136 0.000000 10 H 2.141121 3.038589 1.091565 1.752878 0.000000 11 C 2.529908 2.665232 1.522288 2.156016 2.154951 12 H 2.783064 2.939197 2.166889 3.066336 2.520815 13 H 2.804704 2.501281 2.166521 2.500697 3.065707 14 H 3.476276 3.697782 2.164713 2.506226 2.483638 15 C 2.552960 3.466873 3.023765 3.102468 2.798681 16 H 2.760326 3.764848 3.274918 3.663655 2.819879 17 H 2.844455 3.790277 2.734061 2.600041 2.352878 18 H 3.493845 4.282679 4.052947 3.981916 3.855485 19 O 2.424813 2.639689 2.962531 2.506022 3.502600 20 O 2.816893 2.487971 3.473867 3.028822 4.284003 21 O 1.424613 2.052876 2.349886 3.282795 2.496899 22 O 2.333057 2.364606 3.563495 4.412397 3.894619 23 H 2.799927 2.669075 3.767518 4.693314 4.143340 11 12 13 14 15 11 C 0.000000 12 H 1.089893 0.000000 13 H 1.090934 1.767277 0.000000 14 H 1.089299 1.760588 1.761996 0.000000 15 C 4.513715 4.853503 5.042759 5.109754 0.000000 16 H 4.632392 4.736786 5.295404 5.243815 1.088762 17 H 4.232019 4.720207 4.844753 4.618283 1.088503 18 H 5.556508 5.927900 6.018393 6.140823 1.088867 19 O 4.232878 4.901396 4.253439 4.899558 2.353219 20 O 4.395908 5.078811 4.088576 5.137124 3.554008 21 O 2.977617 2.684367 3.462019 3.917337 3.035656 22 O 3.934857 3.506926 4.120795 4.969467 3.997237 23 H 3.754416 3.133934 3.882257 4.765166 4.772520 16 17 18 19 20 16 H 0.000000 17 H 1.769659 0.000000 18 H 1.769003 1.766481 0.000000 19 O 3.313356 2.532328 2.658832 0.000000 20 O 4.409877 3.785018 3.857179 1.299488 0.000000 21 O 2.692835 3.489386 3.984084 3.694135 4.129954 22 O 3.662687 4.665550 4.756663 4.336880 4.463014 23 H 4.420387 5.316972 5.610716 4.995715 5.008542 21 22 23 21 O 0.000000 22 O 1.425026 0.000000 23 H 1.866256 0.962659 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.594265 1.246799 -1.392711 2 6 0 -1.731348 1.219426 -0.314634 3 1 0 -1.360515 2.152385 0.103770 4 1 0 -2.794273 1.130923 -0.091417 5 6 0 -0.983302 0.052609 0.301351 6 6 0 0.508967 0.025325 -0.101344 7 1 0 0.558319 -0.015504 -1.190929 8 6 0 1.300063 -1.130458 0.496254 9 1 0 0.705656 -2.039525 0.403125 10 1 0 1.437788 -0.948894 1.563765 11 6 0 2.652068 -1.316938 -0.178039 12 1 0 3.257127 -0.414043 -0.097093 13 1 0 2.530498 -1.553320 -1.236095 14 1 0 3.207349 -2.132110 0.284269 15 6 0 -1.192517 -0.022791 1.801349 16 1 0 -0.658035 0.797247 2.278077 17 1 0 -0.825055 -0.963129 2.208260 18 1 0 -2.251107 0.065790 2.040457 19 8 0 -1.579245 -1.203457 -0.197177 20 8 0 -1.543022 -1.313201 -1.491515 21 8 0 1.165170 1.210335 0.339871 22 8 0 1.025176 2.236005 -0.639466 23 1 0 1.918296 2.272888 -0.996802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4709855 1.1068300 0.8763613 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3628740447 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.3468588363 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000683 -0.000218 0.000077 Ang= -0.08 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) = -537.182429355 A.U. after 13 cycles NFock= 13 Conv=0.51D-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 -0.000003274 0.000002457 0.000000333 2 6 0.000008764 0.000012742 -0.000002402 3 1 -0.000006275 0.000005937 -0.000000155 4 1 0.000002702 0.000001699 0.000002217 5 6 -0.000019148 -0.000023282 -0.000019023 6 6 0.000001363 -0.000011032 0.000008814 7 1 -0.000008531 -0.000009239 -0.000009275 8 6 -0.000015030 -0.000000074 -0.000011054 9 1 -0.000004786 -0.000004035 0.000004242 10 1 -0.000002305 0.000000858 0.000005826 11 6 0.000002773 -0.000003829 0.000001439 12 1 0.000003804 0.000001775 -0.000003334 13 1 -0.000000711 -0.000002507 -0.000005302 14 1 -0.000002454 0.000000141 -0.000001947 15 6 0.000008018 -0.000003577 0.000006864 16 1 0.000002029 0.000002432 -0.000000052 17 1 0.000003193 0.000000018 0.000004241 18 1 -0.000000419 0.000002612 0.000002628 19 8 0.000013234 0.000003319 -0.000045730 20 8 0.000008680 0.000007202 0.000069821 21 8 -0.000013501 0.000012548 -0.000001176 22 8 0.000022356 -0.000007032 0.000002501 23 1 -0.000000486 0.000010868 -0.000009477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069821 RMS 0.000012724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067556 RMS 0.000009727 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.67D-08 DEPred=-1.40D-07 R= 4.05D-01 Trust test= 4.05D-01 RLast= 5.59D-03 DXMaxT set to 4.56D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00288 0.00323 0.00345 0.00401 0.00424 Eigenvalues --- 0.00608 0.00706 0.01192 0.03524 0.03820 Eigenvalues --- 0.04215 0.04826 0.05141 0.05492 0.05525 Eigenvalues --- 0.05587 0.05659 0.05793 0.05800 0.06394 Eigenvalues --- 0.07407 0.08108 0.08380 0.12043 0.15752 Eigenvalues --- 0.15846 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16068 0.16201 0.16554 0.16952 Eigenvalues --- 0.17606 0.18789 0.21393 0.21968 0.25376 Eigenvalues --- 0.27451 0.27812 0.29175 0.29330 0.29954 Eigenvalues --- 0.30510 0.33117 0.33922 0.34028 0.34085 Eigenvalues --- 0.34155 0.34190 0.34240 0.34281 0.34327 Eigenvalues --- 0.34351 0.34627 0.34655 0.35123 0.37387 Eigenvalues --- 0.43182 0.51285 0.58052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.11457671D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.73337 0.17898 0.07976 0.00795 -0.00006 Iteration 1 RMS(Cart)= 0.00033496 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05432 0.00000 0.00001 -0.00001 0.00000 2.05433 R2 2.05537 0.00000 0.00002 -0.00003 -0.00001 2.05536 R3 2.05925 0.00000 0.00002 -0.00004 -0.00002 2.05923 R4 2.86621 0.00002 0.00001 0.00004 0.00005 2.86625 R5 2.92131 -0.00001 -0.00002 0.00001 -0.00001 2.92129 R6 2.86557 0.00001 -0.00001 0.00005 0.00004 2.86561 R7 2.79103 -0.00003 0.00007 -0.00023 -0.00015 2.79088 R8 2.06257 0.00001 0.00003 -0.00004 0.00000 2.06257 R9 2.87760 -0.00001 0.00002 -0.00006 -0.00004 2.87756 R10 2.69213 0.00002 0.00000 0.00003 0.00003 2.69216 R11 2.06006 0.00001 0.00001 -0.00001 0.00000 2.06006 R12 2.06276 0.00001 0.00002 -0.00002 0.00000 2.06276 R13 2.87671 0.00001 0.00001 0.00002 0.00002 2.87673 R14 2.05960 0.00001 0.00002 -0.00003 0.00000 2.05960 R15 2.06157 0.00000 0.00002 -0.00003 -0.00001 2.06156 R16 2.05848 0.00000 0.00001 -0.00003 -0.00002 2.05846 R17 2.05746 0.00000 0.00002 -0.00003 -0.00001 2.05745 R18 2.05697 0.00000 0.00001 -0.00001 0.00000 2.05697 R19 2.05766 0.00000 0.00002 -0.00003 -0.00001 2.05765 R20 2.45568 -0.00007 -0.00004 -0.00003 -0.00007 2.45561 R21 2.69291 0.00000 -0.00003 0.00002 -0.00001 2.69290 R22 1.81916 0.00000 0.00004 -0.00007 -0.00003 1.81913 A1 1.89326 0.00000 -0.00001 0.00001 0.00000 1.89326 A2 1.90518 0.00000 0.00000 -0.00002 -0.00002 1.90516 A3 1.93899 0.00000 0.00003 -0.00002 0.00001 1.93900 A4 1.90015 -0.00001 -0.00001 -0.00002 -0.00003 1.90012 A5 1.91293 0.00001 0.00003 0.00001 0.00003 1.91296 A6 1.91283 0.00000 -0.00003 0.00004 0.00001 1.91283 A7 1.96478 0.00000 0.00004 -0.00007 -0.00003 1.96475 A8 1.95190 0.00000 -0.00002 0.00009 0.00007 1.95197 A9 1.89458 0.00001 0.00000 0.00010 0.00010 1.89468 A10 1.97141 0.00000 0.00002 -0.00009 -0.00007 1.97134 A11 1.86144 -0.00001 -0.00004 -0.00002 -0.00006 1.86138 A12 1.80897 0.00000 0.00000 0.00000 -0.00001 1.80897 A13 1.88006 0.00000 -0.00001 0.00001 0.00000 1.88005 A14 1.99617 -0.00002 -0.00002 -0.00006 -0.00008 1.99610 A15 1.92760 0.00001 0.00005 -0.00008 -0.00003 1.92757 A16 1.91759 0.00000 -0.00002 0.00001 0.00000 1.91759 A17 1.89596 0.00000 0.00006 -0.00003 0.00003 1.89599 A18 1.84472 0.00001 -0.00005 0.00014 0.00009 1.84481 A19 1.89246 0.00000 0.00001 -0.00001 0.00001 1.89246 A20 1.89980 0.00000 -0.00002 0.00001 -0.00001 1.89979 A21 1.96119 0.00000 -0.00002 0.00004 0.00001 1.96120 A22 1.86612 0.00000 0.00000 -0.00004 -0.00003 1.86609 A23 1.92226 0.00000 0.00001 0.00000 0.00002 1.92228 A24 1.91931 0.00000 0.00001 -0.00001 0.00000 1.91931 A25 1.93764 0.00000 0.00001 0.00001 0.00001 1.93766 A26 1.93603 0.00000 0.00000 0.00001 0.00001 1.93604 A27 1.93523 0.00000 -0.00001 0.00001 0.00001 1.93524 A28 1.88957 0.00000 0.00000 -0.00002 -0.00001 1.88955 A29 1.88119 0.00000 0.00000 0.00000 -0.00001 1.88118 A30 1.88207 0.00000 0.00000 -0.00001 -0.00001 1.88206 A31 1.90493 0.00000 -0.00002 0.00002 0.00001 1.90493 A32 1.94568 0.00000 0.00001 -0.00001 0.00000 1.94568 A33 1.92549 0.00000 0.00000 0.00002 0.00001 1.92551 A34 1.89785 0.00000 0.00000 -0.00001 -0.00001 1.89784 A35 1.89635 0.00000 0.00000 -0.00001 -0.00001 1.89634 A36 1.89271 0.00000 0.00000 -0.00001 0.00000 1.89271 A37 1.97880 -0.00002 -0.00002 -0.00003 -0.00004 1.97875 A38 1.91836 0.00003 0.00005 0.00002 0.00007 1.91843 A39 1.76352 0.00002 0.00007 0.00001 0.00008 1.76360 D1 0.92602 0.00000 -0.00014 0.00016 0.00002 0.92604 D2 -3.11564 0.00000 -0.00009 0.00006 -0.00004 -3.11568 D3 -1.13053 0.00000 -0.00011 0.00016 0.00005 -1.13048 D4 -1.16602 -0.00001 -0.00017 0.00016 0.00000 -1.16603 D5 1.07550 0.00000 -0.00012 0.00006 -0.00007 1.07544 D6 3.06062 0.00000 -0.00014 0.00016 0.00002 3.06064 D7 3.03286 0.00000 -0.00014 0.00015 0.00001 3.03287 D8 -1.00880 0.00000 -0.00010 0.00005 -0.00005 -1.00885 D9 0.97631 0.00000 -0.00011 0.00015 0.00004 0.97635 D10 -1.00547 -0.00001 0.00009 -0.00028 -0.00019 -1.00567 D11 3.14067 0.00000 0.00014 -0.00027 -0.00014 3.14053 D12 1.06258 0.00000 0.00018 -0.00036 -0.00017 1.06241 D13 3.04643 -0.00001 0.00007 -0.00027 -0.00020 3.04622 D14 0.90938 0.00000 0.00012 -0.00026 -0.00015 0.90924 D15 -1.16870 0.00000 0.00016 -0.00035 -0.00019 -1.16889 D16 1.07053 0.00000 0.00008 -0.00021 -0.00013 1.07040 D17 -1.06652 0.00001 0.00013 -0.00020 -0.00007 -1.06659 D18 3.13858 0.00001 0.00018 -0.00029 -0.00011 3.13847 D19 -1.24405 0.00000 -0.00001 0.00016 0.00015 -1.24391 D20 2.94238 0.00000 -0.00001 0.00017 0.00015 2.94254 D21 0.83838 0.00000 -0.00002 0.00017 0.00015 0.83853 D22 0.99396 0.00001 0.00004 0.00007 0.00010 0.99406 D23 -1.10279 0.00001 0.00004 0.00007 0.00011 -1.10268 D24 3.07639 0.00001 0.00003 0.00008 0.00011 3.07649 D25 3.00159 -0.00001 0.00000 0.00000 0.00000 3.00159 D26 0.90483 -0.00001 0.00000 0.00001 0.00001 0.90485 D27 -1.19917 -0.00001 -0.00001 0.00001 0.00001 -1.19917 D28 1.02458 0.00001 0.00028 0.00077 0.00105 1.02564 D29 -1.09660 0.00001 0.00026 0.00081 0.00107 -1.09553 D30 3.10198 0.00001 0.00025 0.00092 0.00118 3.10315 D31 0.77093 0.00000 -0.00007 0.00023 0.00016 0.77109 D32 -1.25317 0.00000 -0.00007 0.00027 0.00021 -1.25296 D33 2.89978 0.00000 -0.00006 0.00026 0.00020 2.89998 D34 -1.34556 0.00000 -0.00002 0.00024 0.00022 -1.34533 D35 2.91353 0.00001 -0.00002 0.00029 0.00026 2.91379 D36 0.78330 0.00000 -0.00001 0.00027 0.00026 0.78355 D37 2.89515 0.00000 -0.00006 0.00020 0.00014 2.89529 D38 0.87105 0.00000 -0.00006 0.00024 0.00018 0.87123 D39 -1.25919 0.00000 -0.00005 0.00022 0.00018 -1.25901 D40 -1.51687 -0.00002 0.00017 -0.00080 -0.00063 -1.51751 D41 0.54145 -0.00001 0.00021 -0.00085 -0.00063 0.54081 D42 2.59848 0.00000 0.00020 -0.00077 -0.00058 2.59790 D43 1.02552 0.00000 -0.00008 0.00014 0.00006 1.02559 D44 -1.07625 0.00000 -0.00009 0.00016 0.00007 -1.07618 D45 3.11620 0.00000 -0.00008 0.00015 0.00007 3.11627 D46 3.13735 0.00000 -0.00007 0.00016 0.00009 3.13744 D47 1.03557 0.00000 -0.00008 0.00017 0.00010 1.03567 D48 -1.05516 0.00000 -0.00007 0.00017 0.00010 -1.05506 D49 -1.09359 0.00000 -0.00005 0.00011 0.00006 -1.09353 D50 3.08782 0.00000 -0.00006 0.00013 0.00007 3.08789 D51 0.99709 0.00000 -0.00006 0.00012 0.00007 0.99716 D52 -1.87796 -0.00001 -0.00036 -0.00021 -0.00057 -1.87853 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001935 0.001800 NO RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-3.587817D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.596724 1.233187 -1.403735 2 6 0 -1.733872 1.214409 -0.325482 3 1 0 -1.366507 2.152204 0.085083 4 1 0 -2.796499 1.123968 -0.101680 5 6 0 -0.981721 0.055508 0.300430 6 6 0 0.510694 0.030258 -0.101828 7 1 0 0.560364 -0.019761 -1.191014 8 6 0 1.305825 -1.117487 0.505773 9 1 0 0.714795 -2.029492 0.420185 10 1 0 1.442497 -0.926387 1.571754 11 6 0 2.658759 -1.304695 -0.166480 12 1 0 3.260499 -0.398955 -0.092933 13 1 0 2.538449 -1.550404 -1.222549 14 1 0 3.216841 -2.113914 0.302843 15 6 0 -1.190801 -0.008043 1.801019 16 1 0 -0.659436 0.817962 2.270864 17 1 0 -0.819860 -0.943539 2.215858 18 1 0 -2.249730 0.078588 2.039317 19 8 0 -1.572893 -1.206858 -0.187509 20 8 0 -1.534861 -1.327933 -1.480748 21 8 0 1.162434 1.221445 0.329300 22 8 0 1.019575 2.237952 -0.659127 23 1 0 1.912910 2.275230 -1.015839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087102 0.000000 3 H 1.764702 1.087649 0.000000 4 H 1.773904 1.089699 1.771165 0.000000 5 C 2.160864 1.516756 2.142561 2.143996 0.000000 6 C 2.753763 2.547609 2.839274 3.483351 1.545882 7 H 2.503629 2.745149 3.171543 3.709892 2.146648 8 C 4.194840 3.920266 4.243727 4.714042 2.578944 9 H 4.394870 4.132177 4.683022 4.748247 2.690676 10 H 4.770132 4.274557 4.424750 4.997342 2.908129 11 C 5.106935 5.066200 5.311892 5.971805 3.914237 12 H 5.289112 5.253643 5.286708 6.245526 4.284588 13 H 4.988072 5.167364 5.537860 6.072091 4.158127 14 H 6.106218 5.998507 6.265322 6.841621 4.725920 15 C 3.460618 2.512235 2.764412 2.734956 1.516417 16 H 3.814917 2.837710 2.656650 3.207748 2.137244 17 H 4.294544 3.456960 3.797716 3.681396 2.166370 18 H 3.689732 2.673663 2.983118 2.444514 2.152233 19 O 2.726461 2.430532 3.376418 2.633881 1.476868 20 O 2.563025 2.799599 3.819886 3.083080 2.322170 21 O 3.258298 2.969408 2.705827 3.983516 2.440828 22 O 2.899830 2.956422 2.500918 4.014241 3.112715 23 H 3.681555 3.860175 3.461465 4.933520 3.877965 6 7 8 9 10 6 C 0.000000 7 H 1.091464 0.000000 8 C 1.522738 2.154020 0.000000 9 H 2.134649 2.580471 1.090135 0.000000 10 H 2.141099 3.038588 1.091565 1.752855 0.000000 11 C 2.529913 2.665331 1.522301 2.156039 2.154963 12 H 2.783115 2.939438 2.166907 3.066358 2.520813 13 H 2.804692 2.501336 2.166536 2.500764 3.065720 14 H 3.476271 3.697831 2.164723 2.506218 2.483677 15 C 2.552916 3.466840 3.023519 3.102298 2.798245 16 H 2.760317 3.764875 3.274715 3.663538 2.819508 17 H 2.844350 3.790140 2.733713 2.599789 2.352323 18 H 3.493820 4.282679 4.052693 3.981708 3.855013 19 O 2.424692 2.639509 2.962371 2.505900 3.502320 20 O 2.816097 2.487013 3.472759 3.027654 4.282951 21 O 1.424628 2.052909 2.349959 3.282870 2.497060 22 O 2.333121 2.364539 3.563412 4.412356 3.894706 23 H 2.800272 2.669653 3.767543 4.693429 4.143341 11 12 13 14 15 11 C 0.000000 12 H 1.089891 0.000000 13 H 1.090931 1.767264 0.000000 14 H 1.089291 1.760576 1.761982 0.000000 15 C 4.513476 4.853240 5.042633 5.109455 0.000000 16 H 4.632141 4.736487 5.295239 5.243522 1.088754 17 H 4.231638 4.719790 4.844499 4.617831 1.088504 18 H 5.556282 5.927660 6.018309 6.140505 1.088863 19 O 4.232835 4.901360 4.253524 4.899464 2.353167 20 O 4.394803 5.077845 4.087544 5.135916 3.553939 21 O 2.977611 2.684372 3.461907 3.917385 3.035673 22 O 3.934460 3.506508 4.120202 4.969115 3.997821 23 H 3.754139 3.133531 3.881945 4.764844 4.772949 16 17 18 19 20 16 H 0.000000 17 H 1.769646 0.000000 18 H 1.768989 1.766476 0.000000 19 O 3.313290 2.532305 2.658803 0.000000 20 O 4.409742 3.784691 3.857486 1.299451 0.000000 21 O 2.692894 3.489376 3.984111 3.694017 4.129287 22 O 3.663372 4.665935 4.757395 4.337053 4.462706 23 H 4.420747 5.317177 5.611308 4.996187 5.008598 21 22 23 21 O 0.000000 22 O 1.425021 0.000000 23 H 1.866300 0.962642 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.594184 1.247353 -1.392646 2 6 0 -1.731392 1.219744 -0.314591 3 1 0 -1.360534 2.152572 0.104069 4 1 0 -2.794347 1.131325 -0.091538 5 6 0 -0.983556 0.052671 0.301226 6 6 0 0.508752 0.025351 -0.101297 7 1 0 0.558226 -0.015414 -1.190877 8 6 0 1.299608 -1.130569 0.496305 9 1 0 0.705186 -2.039591 0.402843 10 1 0 1.437000 -0.949221 1.563897 11 6 0 2.651831 -1.316980 -0.177599 12 1 0 3.256939 -0.414159 -0.096232 13 1 0 2.530598 -1.553080 -1.235753 14 1 0 3.206899 -2.132308 0.284673 15 6 0 -1.192858 -0.023100 1.801217 16 1 0 -0.658417 0.796819 2.278179 17 1 0 -0.825400 -0.963530 2.207920 18 1 0 -2.251455 0.065405 2.040300 19 8 0 -1.579428 -1.203210 -0.197608 20 8 0 -1.541859 -1.313217 -1.491849 21 8 0 1.164926 1.210323 0.340110 22 8 0 1.025844 2.235880 -0.639468 23 1 0 1.919309 2.272921 -0.995879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4709502 1.1069289 0.8764361 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3711415278 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.3551260466 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000105 0.000026 Ang= -0.01 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) = -537.182429349 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 0.000000615 -0.000000707 -0.000003066 2 6 0.000008349 -0.000007812 0.000001596 3 1 0.000002642 0.000008087 0.000001224 4 1 -0.000005750 0.000000875 0.000004682 5 6 0.000013167 -0.000005824 0.000002591 6 6 0.000007122 0.000005428 -0.000002237 7 1 -0.000004107 -0.000001490 -0.000002226 8 6 0.000004015 -0.000000785 -0.000006163 9 1 -0.000002675 -0.000004611 0.000001187 10 1 0.000003409 0.000000708 0.000005067 11 6 -0.000005627 -0.000001884 0.000001487 12 1 0.000002855 0.000003812 -0.000002076 13 1 -0.000002622 -0.000003009 -0.000007103 14 1 -0.000000335 -0.000003843 0.000001496 15 6 -0.000001444 0.000003518 -0.000002687 16 1 0.000003879 0.000007734 0.000001152 17 1 0.000000034 0.000001537 0.000001163 18 1 -0.000005009 0.000003687 0.000002878 19 8 -0.000007595 -0.000006235 -0.000025601 20 8 -0.000009248 0.000000906 0.000025725 21 8 -0.000000560 0.000006437 0.000006174 22 8 -0.000017216 -0.000005911 0.000004357 23 1 0.000016102 -0.000000614 -0.000009620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025725 RMS 0.000006913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023620 RMS 0.000004930 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 6.25D-09 DEPred=-3.59D-08 R=-1.74D-01 Trust test=-1.74D-01 RLast= 2.44D-03 DXMaxT set to 2.28D-01 ITU= -1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00287 0.00325 0.00392 0.00404 0.00455 Eigenvalues --- 0.00608 0.00789 0.01015 0.03530 0.03809 Eigenvalues --- 0.04213 0.04829 0.05143 0.05492 0.05525 Eigenvalues --- 0.05587 0.05655 0.05797 0.05806 0.06383 Eigenvalues --- 0.08031 0.08293 0.08708 0.12036 0.15614 Eigenvalues --- 0.15828 0.15981 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16075 0.16188 0.16313 0.16964 Eigenvalues --- 0.17484 0.18846 0.21480 0.22053 0.25589 Eigenvalues --- 0.27470 0.27966 0.29293 0.29652 0.30193 Eigenvalues --- 0.31787 0.33385 0.33998 0.34022 0.34113 Eigenvalues --- 0.34174 0.34221 0.34232 0.34297 0.34340 Eigenvalues --- 0.34395 0.34654 0.35035 0.36370 0.37201 Eigenvalues --- 0.43056 0.50919 0.56494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.70674 0.23932 0.03636 0.00824 0.00934 Iteration 1 RMS(Cart)= 0.00026086 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05433 0.00000 0.00000 0.00001 0.00001 2.05433 R2 2.05536 0.00001 0.00001 0.00001 0.00001 2.05537 R3 2.05923 0.00001 0.00001 0.00000 0.00001 2.05924 R4 2.86625 0.00000 -0.00001 0.00000 0.00000 2.86625 R5 2.92129 0.00000 0.00000 0.00000 0.00000 2.92129 R6 2.86561 0.00000 -0.00001 0.00001 0.00000 2.86562 R7 2.79088 0.00001 0.00006 -0.00007 -0.00001 2.79087 R8 2.06257 0.00000 0.00001 0.00000 0.00001 2.06257 R9 2.87756 0.00000 0.00002 -0.00002 0.00000 2.87756 R10 2.69216 0.00000 -0.00001 0.00002 0.00001 2.69216 R11 2.06006 0.00000 0.00000 0.00001 0.00001 2.06007 R12 2.06276 0.00001 0.00000 0.00001 0.00001 2.06277 R13 2.87673 0.00000 0.00000 0.00000 0.00000 2.87673 R14 2.05960 0.00001 0.00001 0.00001 0.00001 2.05961 R15 2.06156 0.00001 0.00001 0.00001 0.00001 2.06157 R16 2.05846 0.00000 0.00001 0.00000 0.00000 2.05846 R17 2.05745 0.00001 0.00001 0.00000 0.00001 2.05746 R18 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R19 2.05765 0.00001 0.00001 0.00001 0.00001 2.05766 R20 2.45561 -0.00002 0.00000 -0.00005 -0.00005 2.45556 R21 2.69290 0.00000 -0.00001 -0.00001 -0.00002 2.69288 R22 1.81913 0.00002 0.00002 0.00000 0.00002 1.81915 A1 1.89326 0.00000 0.00000 0.00000 0.00000 1.89326 A2 1.90516 0.00000 0.00000 0.00000 0.00000 1.90516 A3 1.93900 0.00000 0.00001 -0.00001 0.00000 1.93900 A4 1.90012 0.00000 0.00000 -0.00001 -0.00001 1.90011 A5 1.91296 0.00000 0.00000 0.00002 0.00002 1.91298 A6 1.91283 0.00000 -0.00001 0.00000 -0.00001 1.91283 A7 1.96475 -0.00001 0.00002 -0.00008 -0.00006 1.96469 A8 1.95197 0.00000 -0.00002 -0.00001 -0.00004 1.95193 A9 1.89468 0.00000 -0.00003 0.00003 0.00000 1.89468 A10 1.97134 0.00001 0.00002 0.00000 0.00002 1.97136 A11 1.86138 0.00001 0.00000 0.00007 0.00008 1.86145 A12 1.80897 0.00000 0.00000 0.00001 0.00001 1.80898 A13 1.88005 0.00000 0.00000 -0.00003 -0.00003 1.88002 A14 1.99610 0.00001 0.00001 0.00002 0.00003 1.99613 A15 1.92757 -0.00001 0.00002 -0.00008 -0.00006 1.92752 A16 1.91759 0.00000 0.00000 0.00000 -0.00001 1.91758 A17 1.89599 0.00000 0.00001 0.00002 0.00003 1.89602 A18 1.84481 0.00000 -0.00004 0.00007 0.00003 1.84484 A19 1.89246 0.00000 0.00000 0.00001 0.00001 1.89247 A20 1.89979 0.00000 0.00000 0.00001 0.00001 1.89980 A21 1.96120 -0.00001 -0.00001 -0.00001 -0.00002 1.96118 A22 1.86609 0.00000 0.00001 -0.00001 0.00000 1.86608 A23 1.92228 0.00000 0.00000 0.00001 0.00000 1.92228 A24 1.91931 0.00000 0.00000 -0.00001 0.00000 1.91931 A25 1.93766 0.00000 0.00000 0.00000 0.00000 1.93766 A26 1.93604 0.00000 0.00000 0.00000 0.00000 1.93604 A27 1.93524 0.00000 0.00000 -0.00001 -0.00001 1.93523 A28 1.88955 0.00000 0.00000 -0.00001 0.00000 1.88955 A29 1.88118 0.00000 0.00000 0.00000 0.00000 1.88119 A30 1.88206 0.00000 0.00000 0.00000 0.00000 1.88207 A31 1.90493 0.00000 -0.00001 0.00000 -0.00001 1.90492 A32 1.94568 0.00000 0.00000 0.00000 0.00000 1.94568 A33 1.92551 0.00000 0.00000 0.00000 0.00000 1.92550 A34 1.89784 0.00000 0.00000 0.00001 0.00001 1.89785 A35 1.89634 0.00000 0.00000 -0.00001 0.00000 1.89634 A36 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A37 1.97875 0.00001 0.00001 -0.00001 0.00001 1.97876 A38 1.91843 -0.00001 -0.00001 0.00000 -0.00001 1.91842 A39 1.76360 0.00000 -0.00001 0.00004 0.00003 1.76363 D1 0.92604 0.00000 -0.00005 0.00015 0.00010 0.92614 D2 -3.11568 0.00000 -0.00002 0.00006 0.00004 -3.11564 D3 -1.13048 0.00000 -0.00005 0.00009 0.00004 -1.13044 D4 -1.16603 0.00000 -0.00005 0.00014 0.00009 -1.16594 D5 1.07544 0.00000 -0.00002 0.00005 0.00003 1.07547 D6 3.06064 0.00000 -0.00005 0.00008 0.00003 3.06067 D7 3.03287 0.00000 -0.00005 0.00014 0.00010 3.03296 D8 -1.00885 0.00000 -0.00001 0.00005 0.00004 -1.00881 D9 0.97635 0.00000 -0.00005 0.00008 0.00004 0.97639 D10 -1.00567 0.00000 0.00012 0.00016 0.00027 -1.00539 D11 3.14053 0.00000 0.00012 0.00017 0.00028 3.14081 D12 1.06241 0.00000 0.00014 0.00012 0.00026 1.06267 D13 3.04622 0.00001 0.00011 0.00025 0.00036 3.04658 D14 0.90924 0.00001 0.00011 0.00026 0.00037 0.90960 D15 -1.16889 0.00000 0.00013 0.00021 0.00034 -1.16854 D16 1.07040 0.00000 0.00010 0.00020 0.00029 1.07069 D17 -1.06659 0.00000 0.00009 0.00020 0.00030 -1.06629 D18 3.13847 0.00000 0.00012 0.00016 0.00027 3.13875 D19 -1.24391 0.00000 -0.00004 0.00010 0.00006 -1.24385 D20 2.94254 0.00000 -0.00005 0.00009 0.00005 2.94259 D21 0.83853 0.00000 -0.00005 0.00010 0.00005 0.83857 D22 0.99406 -0.00001 -0.00001 -0.00003 -0.00004 0.99402 D23 -1.10268 -0.00001 -0.00001 -0.00004 -0.00005 -1.10273 D24 3.07649 -0.00001 -0.00002 -0.00004 -0.00005 3.07644 D25 3.00159 0.00001 0.00000 0.00006 0.00007 3.00165 D26 0.90485 0.00001 0.00000 0.00005 0.00005 0.90490 D27 -1.19917 0.00001 0.00000 0.00005 0.00005 -1.19912 D28 1.02564 0.00000 -0.00027 -0.00015 -0.00042 1.02522 D29 -1.09553 0.00000 -0.00028 -0.00011 -0.00039 -1.09592 D30 3.10315 -0.00001 -0.00031 -0.00014 -0.00045 3.10270 D31 0.77109 0.00000 -0.00007 0.00004 -0.00003 0.77106 D32 -1.25296 0.00000 -0.00008 0.00004 -0.00004 -1.25301 D33 2.89998 0.00000 -0.00008 0.00005 -0.00003 2.89995 D34 -1.34533 0.00000 -0.00007 0.00006 -0.00001 -1.34534 D35 2.91379 0.00000 -0.00008 0.00006 -0.00002 2.91377 D36 0.78355 0.00000 -0.00008 0.00007 -0.00001 0.78355 D37 2.89529 0.00000 -0.00006 0.00000 -0.00006 2.89523 D38 0.87123 0.00000 -0.00007 0.00000 -0.00007 0.87116 D39 -1.25901 0.00000 -0.00007 0.00001 -0.00006 -1.25907 D40 -1.51751 0.00001 0.00020 -0.00022 -0.00002 -1.51753 D41 0.54081 0.00000 0.00021 -0.00029 -0.00008 0.54074 D42 2.59790 0.00000 0.00019 -0.00024 -0.00005 2.59785 D43 1.02559 0.00000 -0.00004 0.00005 0.00001 1.02560 D44 -1.07618 0.00000 -0.00004 0.00005 0.00001 -1.07617 D45 3.11627 0.00000 -0.00004 0.00005 0.00001 3.11628 D46 3.13744 0.00000 -0.00004 0.00006 0.00001 3.13746 D47 1.03567 0.00000 -0.00005 0.00006 0.00002 1.03569 D48 -1.05506 0.00000 -0.00005 0.00006 0.00001 -1.05504 D49 -1.09353 0.00000 -0.00003 0.00004 0.00001 -1.09352 D50 3.08789 0.00000 -0.00003 0.00005 0.00001 3.08790 D51 0.99716 0.00000 -0.00003 0.00005 0.00001 0.99717 D52 -1.87853 0.00000 0.00019 -0.00038 -0.00019 -1.87872 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001054 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-9.048329D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5168 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5459 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5164 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4769 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5227 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4246 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0901 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0916 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5223 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0909 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0888 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2995 -DE/DX = 0.0 ! ! R21 R(21,22) 1.425 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4757 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1575 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.0966 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8689 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.6046 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5973 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.5719 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.8394 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.5572 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.9496 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.6492 -DE/DX = 0.0 ! ! A12 A(15,5,19) 103.6462 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.7192 -DE/DX = 0.0 ! ! A14 A(5,6,8) 114.3679 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.4417 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.8696 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.6322 -DE/DX = 0.0 ! ! A18 A(8,6,21) 105.6995 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.43 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.8499 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.3684 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.9188 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.1385 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9686 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.0195 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.9269 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.8809 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.2633 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.7838 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.8343 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.1446 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.4792 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.3234 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7381 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6525 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4443 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.3742 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.9177 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.0471 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.0582 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.5153 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -64.7715 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.8085 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.618 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 175.3619 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.7704 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.803 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 55.9408 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -57.6204 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 179.9392 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 60.8715 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 174.5358 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 52.0953 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -66.9723 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 61.3294 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -61.111 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 179.8213 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -71.2706 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 168.595 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 48.044 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.9555 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.1789 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.27 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 171.9782 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 51.8438 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -68.7072 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 58.7647 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -62.7693 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 177.7975 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 44.1805 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -71.7896 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 166.1567 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -77.0819 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 166.9481 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 44.8943 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 165.8878 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 49.9178 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -72.136 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -86.9467 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 30.9864 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 148.8488 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 58.7619 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -61.6607 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 178.5494 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.7622 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.3396 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -60.4504 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.6545 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 176.9229 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.133 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) -107.632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.596724 1.233187 -1.403735 2 6 0 -1.733872 1.214409 -0.325482 3 1 0 -1.366507 2.152204 0.085083 4 1 0 -2.796499 1.123968 -0.101680 5 6 0 -0.981721 0.055508 0.300430 6 6 0 0.510694 0.030258 -0.101828 7 1 0 0.560364 -0.019761 -1.191014 8 6 0 1.305825 -1.117487 0.505773 9 1 0 0.714795 -2.029492 0.420185 10 1 0 1.442497 -0.926387 1.571754 11 6 0 2.658759 -1.304695 -0.166480 12 1 0 3.260499 -0.398955 -0.092933 13 1 0 2.538449 -1.550404 -1.222549 14 1 0 3.216841 -2.113914 0.302843 15 6 0 -1.190801 -0.008043 1.801019 16 1 0 -0.659436 0.817962 2.270864 17 1 0 -0.819860 -0.943539 2.215858 18 1 0 -2.249730 0.078588 2.039317 19 8 0 -1.572893 -1.206858 -0.187509 20 8 0 -1.534861 -1.327933 -1.480748 21 8 0 1.162434 1.221445 0.329300 22 8 0 1.019575 2.237952 -0.659127 23 1 0 1.912910 2.275230 -1.015839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087102 0.000000 3 H 1.764702 1.087649 0.000000 4 H 1.773904 1.089699 1.771165 0.000000 5 C 2.160864 1.516756 2.142561 2.143996 0.000000 6 C 2.753763 2.547609 2.839274 3.483351 1.545882 7 H 2.503629 2.745149 3.171543 3.709892 2.146648 8 C 4.194840 3.920266 4.243727 4.714042 2.578944 9 H 4.394870 4.132177 4.683022 4.748247 2.690676 10 H 4.770132 4.274557 4.424750 4.997342 2.908129 11 C 5.106935 5.066200 5.311892 5.971805 3.914237 12 H 5.289112 5.253643 5.286708 6.245526 4.284588 13 H 4.988072 5.167364 5.537860 6.072091 4.158127 14 H 6.106218 5.998507 6.265322 6.841621 4.725920 15 C 3.460618 2.512235 2.764412 2.734956 1.516417 16 H 3.814917 2.837710 2.656650 3.207748 2.137244 17 H 4.294544 3.456960 3.797716 3.681396 2.166370 18 H 3.689732 2.673663 2.983118 2.444514 2.152233 19 O 2.726461 2.430532 3.376418 2.633881 1.476868 20 O 2.563025 2.799599 3.819886 3.083080 2.322170 21 O 3.258298 2.969408 2.705827 3.983516 2.440828 22 O 2.899830 2.956422 2.500918 4.014241 3.112715 23 H 3.681555 3.860175 3.461465 4.933520 3.877965 6 7 8 9 10 6 C 0.000000 7 H 1.091464 0.000000 8 C 1.522738 2.154020 0.000000 9 H 2.134649 2.580471 1.090135 0.000000 10 H 2.141099 3.038588 1.091565 1.752855 0.000000 11 C 2.529913 2.665331 1.522301 2.156039 2.154963 12 H 2.783115 2.939438 2.166907 3.066358 2.520813 13 H 2.804692 2.501336 2.166536 2.500764 3.065720 14 H 3.476271 3.697831 2.164723 2.506218 2.483677 15 C 2.552916 3.466840 3.023519 3.102298 2.798245 16 H 2.760317 3.764875 3.274715 3.663538 2.819508 17 H 2.844350 3.790140 2.733713 2.599789 2.352323 18 H 3.493820 4.282679 4.052693 3.981708 3.855013 19 O 2.424692 2.639509 2.962371 2.505900 3.502320 20 O 2.816097 2.487013 3.472759 3.027654 4.282951 21 O 1.424628 2.052909 2.349959 3.282870 2.497060 22 O 2.333121 2.364539 3.563412 4.412356 3.894706 23 H 2.800272 2.669653 3.767543 4.693429 4.143341 11 12 13 14 15 11 C 0.000000 12 H 1.089891 0.000000 13 H 1.090931 1.767264 0.000000 14 H 1.089291 1.760576 1.761982 0.000000 15 C 4.513476 4.853240 5.042633 5.109455 0.000000 16 H 4.632141 4.736487 5.295239 5.243522 1.088754 17 H 4.231638 4.719790 4.844499 4.617831 1.088504 18 H 5.556282 5.927660 6.018309 6.140505 1.088863 19 O 4.232835 4.901360 4.253524 4.899464 2.353167 20 O 4.394803 5.077845 4.087544 5.135916 3.553939 21 O 2.977611 2.684372 3.461907 3.917385 3.035673 22 O 3.934460 3.506508 4.120202 4.969115 3.997821 23 H 3.754139 3.133531 3.881945 4.764844 4.772949 16 17 18 19 20 16 H 0.000000 17 H 1.769646 0.000000 18 H 1.768989 1.766476 0.000000 19 O 3.313290 2.532305 2.658803 0.000000 20 O 4.409742 3.784691 3.857486 1.299451 0.000000 21 O 2.692894 3.489376 3.984111 3.694017 4.129287 22 O 3.663372 4.665935 4.757395 4.337053 4.462706 23 H 4.420747 5.317177 5.611308 4.996187 5.008598 21 22 23 21 O 0.000000 22 O 1.425021 0.000000 23 H 1.866300 0.962642 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.594184 1.247353 -1.392646 2 6 0 -1.731392 1.219744 -0.314591 3 1 0 -1.360534 2.152572 0.104069 4 1 0 -2.794347 1.131325 -0.091538 5 6 0 -0.983556 0.052671 0.301226 6 6 0 0.508752 0.025351 -0.101297 7 1 0 0.558226 -0.015414 -1.190877 8 6 0 1.299608 -1.130569 0.496305 9 1 0 0.705186 -2.039591 0.402843 10 1 0 1.437000 -0.949221 1.563897 11 6 0 2.651831 -1.316980 -0.177599 12 1 0 3.256939 -0.414159 -0.096232 13 1 0 2.530598 -1.553080 -1.235753 14 1 0 3.206899 -2.132308 0.284673 15 6 0 -1.192858 -0.023100 1.801217 16 1 0 -0.658417 0.796819 2.278179 17 1 0 -0.825400 -0.963530 2.207920 18 1 0 -2.251455 0.065405 2.040300 19 8 0 -1.579428 -1.203210 -0.197608 20 8 0 -1.541859 -1.313217 -1.491849 21 8 0 1.164926 1.210323 0.340110 22 8 0 1.025844 2.235880 -0.639468 23 1 0 1.919309 2.272921 -0.995879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4709502 1.1069289 0.8764361 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37003 -19.32458 -19.32058 -19.31970 -10.36261 Alpha occ. eigenvalues -- -10.35083 -10.29386 -10.28637 -10.28068 -10.27857 Alpha occ. eigenvalues -- -1.30558 -1.24733 -1.03699 -0.99001 -0.88845 Alpha occ. eigenvalues -- -0.86941 -0.80361 -0.78715 -0.70943 -0.67316 Alpha occ. eigenvalues -- -0.64465 -0.61964 -0.59898 -0.58612 -0.56618 Alpha occ. eigenvalues -- -0.54529 -0.53853 -0.53034 -0.50281 -0.49330 Alpha occ. eigenvalues -- -0.48518 -0.47452 -0.46421 -0.45086 -0.44207 Alpha occ. eigenvalues -- -0.43850 -0.42015 -0.40001 -0.37942 -0.36293 Alpha occ. eigenvalues -- -0.34926 Alpha virt. eigenvalues -- 0.02797 0.03378 0.03558 0.04391 0.05002 Alpha virt. eigenvalues -- 0.05308 0.05769 0.05920 0.06840 0.07551 Alpha virt. eigenvalues -- 0.07685 0.08113 0.09081 0.09709 0.09850 Alpha virt. eigenvalues -- 0.10580 0.11123 0.11423 0.12220 0.12387 Alpha virt. eigenvalues -- 0.12785 0.13088 0.13313 0.13751 0.14319 Alpha virt. eigenvalues -- 0.14415 0.14813 0.15166 0.15868 0.15954 Alpha virt. eigenvalues -- 0.16719 0.17299 0.17927 0.18434 0.18700 Alpha virt. eigenvalues -- 0.18803 0.19574 0.20032 0.20360 0.20862 Alpha virt. eigenvalues -- 0.21374 0.22167 0.22639 0.22853 0.23283 Alpha virt. eigenvalues -- 0.23524 0.24310 0.24346 0.25462 0.25797 Alpha virt. eigenvalues -- 0.26008 0.26178 0.26964 0.27169 0.27877 Alpha virt. eigenvalues -- 0.28314 0.29069 0.29356 0.29720 0.30150 Alpha virt. eigenvalues -- 0.30645 0.30993 0.31493 0.31587 0.32027 Alpha virt. eigenvalues -- 0.32509 0.33594 0.33818 0.34174 0.34563 Alpha virt. eigenvalues -- 0.35050 0.35757 0.35885 0.36287 0.37195 Alpha virt. eigenvalues -- 0.37285 0.37898 0.38274 0.38589 0.38717 Alpha virt. eigenvalues -- 0.39084 0.39767 0.39938 0.40583 0.40737 Alpha virt. eigenvalues -- 0.41347 0.41448 0.42129 0.42685 0.42852 Alpha virt. eigenvalues -- 0.43411 0.43798 0.44395 0.44570 0.44937 Alpha virt. eigenvalues -- 0.45423 0.46013 0.46277 0.46644 0.47135 Alpha virt. eigenvalues -- 0.47489 0.48148 0.48609 0.48901 0.49089 Alpha virt. eigenvalues -- 0.49786 0.50282 0.50846 0.51191 0.51289 Alpha virt. eigenvalues -- 0.52154 0.52859 0.52959 0.53993 0.54373 Alpha virt. eigenvalues -- 0.54521 0.55277 0.55484 0.56317 0.56845 Alpha virt. eigenvalues -- 0.57420 0.57751 0.57973 0.58214 0.58504 Alpha virt. eigenvalues -- 0.59176 0.59962 0.60427 0.60860 0.62117 Alpha virt. eigenvalues -- 0.62604 0.62998 0.63202 0.64154 0.64822 Alpha virt. eigenvalues -- 0.65733 0.65783 0.67771 0.67898 0.68022 Alpha virt. eigenvalues -- 0.68699 0.69071 0.70881 0.71165 0.71904 Alpha virt. eigenvalues -- 0.72632 0.73077 0.73606 0.74160 0.75092 Alpha virt. eigenvalues -- 0.75713 0.76002 0.76338 0.76898 0.77927 Alpha virt. eigenvalues -- 0.78410 0.78991 0.80004 0.80039 0.80608 Alpha virt. eigenvalues -- 0.81358 0.81900 0.82392 0.82892 0.83350 Alpha virt. eigenvalues -- 0.83977 0.84220 0.84742 0.85562 0.85891 Alpha virt. eigenvalues -- 0.86555 0.87049 0.87436 0.88041 0.88318 Alpha virt. eigenvalues -- 0.89095 0.89664 0.90695 0.90741 0.91627 Alpha virt. eigenvalues -- 0.92211 0.92601 0.92994 0.93586 0.94930 Alpha virt. eigenvalues -- 0.95139 0.95358 0.95890 0.96175 0.96695 Alpha virt. eigenvalues -- 0.97577 0.98332 0.98648 0.98729 0.99830 Alpha virt. eigenvalues -- 1.00574 1.00900 1.01634 1.02056 1.02782 Alpha virt. eigenvalues -- 1.03226 1.03841 1.04711 1.05173 1.05470 Alpha virt. eigenvalues -- 1.06051 1.06911 1.07205 1.07874 1.08586 Alpha virt. eigenvalues -- 1.08712 1.09869 1.10185 1.11156 1.11937 Alpha virt. eigenvalues -- 1.12167 1.13084 1.13402 1.14286 1.14838 Alpha virt. eigenvalues -- 1.14989 1.15246 1.15583 1.17352 1.17954 Alpha virt. eigenvalues -- 1.18534 1.18717 1.19656 1.20618 1.21184 Alpha virt. eigenvalues -- 1.21613 1.22767 1.23092 1.24504 1.25300 Alpha virt. eigenvalues -- 1.25924 1.26370 1.26948 1.27761 1.27974 Alpha virt. eigenvalues -- 1.29264 1.30564 1.31096 1.31916 1.32272 Alpha virt. eigenvalues -- 1.33213 1.33423 1.34227 1.34869 1.35246 Alpha virt. eigenvalues -- 1.36197 1.37074 1.37853 1.38721 1.39150 Alpha virt. eigenvalues -- 1.39683 1.39843 1.41277 1.42106 1.42556 Alpha virt. eigenvalues -- 1.43447 1.44119 1.45089 1.45733 1.46699 Alpha virt. eigenvalues -- 1.47447 1.47853 1.48682 1.48894 1.49264 Alpha virt. eigenvalues -- 1.49783 1.50456 1.51409 1.52061 1.52777 Alpha virt. eigenvalues -- 1.53952 1.54309 1.54742 1.55364 1.56249 Alpha virt. eigenvalues -- 1.56609 1.56814 1.58234 1.58780 1.58999 Alpha virt. eigenvalues -- 1.59775 1.60612 1.60707 1.61587 1.61924 Alpha virt. eigenvalues -- 1.62580 1.63795 1.63910 1.65368 1.65777 Alpha virt. eigenvalues -- 1.65953 1.66310 1.67377 1.67559 1.68442 Alpha virt. eigenvalues -- 1.69762 1.70170 1.70954 1.71461 1.72682 Alpha virt. eigenvalues -- 1.73277 1.73446 1.73940 1.74481 1.75311 Alpha virt. eigenvalues -- 1.75595 1.76564 1.77216 1.78411 1.78809 Alpha virt. eigenvalues -- 1.80067 1.80290 1.81448 1.81852 1.83045 Alpha virt. eigenvalues -- 1.84451 1.85444 1.85757 1.87035 1.87200 Alpha virt. eigenvalues -- 1.87293 1.88337 1.89819 1.90884 1.91131 Alpha virt. eigenvalues -- 1.91569 1.91887 1.93162 1.94184 1.94890 Alpha virt. eigenvalues -- 1.95703 1.96723 1.97378 1.98429 1.99246 Alpha virt. eigenvalues -- 1.99663 2.00265 2.01226 2.01681 2.03695 Alpha virt. eigenvalues -- 2.04330 2.05787 2.06656 2.07225 2.07768 Alpha virt. eigenvalues -- 2.07889 2.09406 2.10132 2.11350 2.12768 Alpha virt. eigenvalues -- 2.13433 2.13677 2.14129 2.15076 2.15999 Alpha virt. eigenvalues -- 2.16961 2.17817 2.19035 2.19724 2.20891 Alpha virt. eigenvalues -- 2.21634 2.21864 2.23037 2.23657 2.24353 Alpha virt. eigenvalues -- 2.24836 2.25114 2.26657 2.27776 2.29038 Alpha virt. eigenvalues -- 2.29681 2.31282 2.32141 2.32829 2.34759 Alpha virt. eigenvalues -- 2.35408 2.36103 2.36355 2.37059 2.38671 Alpha virt. eigenvalues -- 2.39492 2.40691 2.41410 2.43688 2.44888 Alpha virt. eigenvalues -- 2.45600 2.46922 2.48910 2.49963 2.50563 Alpha virt. eigenvalues -- 2.52260 2.52667 2.53585 2.57283 2.58160 Alpha virt. eigenvalues -- 2.59120 2.60804 2.62516 2.64474 2.64539 Alpha virt. eigenvalues -- 2.66588 2.67258 2.69351 2.70847 2.71756 Alpha virt. eigenvalues -- 2.73729 2.75567 2.75837 2.77426 2.77910 Alpha virt. eigenvalues -- 2.81890 2.82917 2.84863 2.87303 2.90325 Alpha virt. eigenvalues -- 2.91904 2.93045 2.94506 2.96394 2.98841 Alpha virt. eigenvalues -- 2.99668 3.00804 3.02682 3.04687 3.05667 Alpha virt. eigenvalues -- 3.08224 3.10764 3.11347 3.14073 3.16683 Alpha virt. eigenvalues -- 3.17589 3.20193 3.21111 3.24108 3.24711 Alpha virt. eigenvalues -- 3.25992 3.27122 3.28870 3.29727 3.32885 Alpha virt. eigenvalues -- 3.34721 3.35929 3.37033 3.37340 3.38755 Alpha virt. eigenvalues -- 3.40476 3.40853 3.42526 3.44261 3.45808 Alpha virt. eigenvalues -- 3.46016 3.47049 3.47487 3.48930 3.49369 Alpha virt. eigenvalues -- 3.51705 3.52487 3.53852 3.54558 3.55464 Alpha virt. eigenvalues -- 3.56732 3.58626 3.59172 3.60279 3.61286 Alpha virt. eigenvalues -- 3.61866 3.63417 3.63844 3.65153 3.65676 Alpha virt. eigenvalues -- 3.66667 3.67975 3.69060 3.69879 3.70757 Alpha virt. eigenvalues -- 3.72576 3.73773 3.74776 3.75795 3.76104 Alpha virt. eigenvalues -- 3.76910 3.77772 3.78148 3.78874 3.79896 Alpha virt. eigenvalues -- 3.81326 3.82617 3.84645 3.84893 3.86829 Alpha virt. eigenvalues -- 3.87657 3.87862 3.88583 3.91444 3.91839 Alpha virt. eigenvalues -- 3.93270 3.94307 3.95179 3.96219 3.96654 Alpha virt. eigenvalues -- 3.98806 4.00468 4.01555 4.03416 4.03918 Alpha virt. eigenvalues -- 4.05329 4.05856 4.06878 4.07309 4.09218 Alpha virt. eigenvalues -- 4.10806 4.11429 4.12181 4.14064 4.14597 Alpha virt. eigenvalues -- 4.16102 4.17145 4.17992 4.18751 4.19347 Alpha virt. eigenvalues -- 4.20303 4.22110 4.23069 4.24392 4.26269 Alpha virt. eigenvalues -- 4.28158 4.29245 4.31239 4.33315 4.34427 Alpha virt. eigenvalues -- 4.36043 4.36209 4.37242 4.37911 4.39852 Alpha virt. eigenvalues -- 4.41947 4.43476 4.44044 4.44914 4.46499 Alpha virt. eigenvalues -- 4.48576 4.49437 4.50163 4.51210 4.53114 Alpha virt. eigenvalues -- 4.54301 4.56442 4.57275 4.57843 4.58195 Alpha virt. eigenvalues -- 4.59203 4.61282 4.61852 4.63058 4.63607 Alpha virt. eigenvalues -- 4.64785 4.66547 4.67263 4.68934 4.71243 Alpha virt. eigenvalues -- 4.71938 4.73730 4.75443 4.76349 4.77891 Alpha virt. eigenvalues -- 4.78820 4.79768 4.82445 4.83727 4.84718 Alpha virt. eigenvalues -- 4.88015 4.88750 4.89822 4.91585 4.92959 Alpha virt. eigenvalues -- 4.93533 4.93898 4.96403 4.97407 5.00101 Alpha virt. eigenvalues -- 5.00759 5.01855 5.03107 5.04810 5.05667 Alpha virt. eigenvalues -- 5.08017 5.08422 5.10289 5.11287 5.12809 Alpha virt. eigenvalues -- 5.13903 5.15167 5.17465 5.17925 5.18119 Alpha virt. eigenvalues -- 5.20901 5.21250 5.23137 5.24657 5.26460 Alpha virt. eigenvalues -- 5.27883 5.28358 5.29517 5.31016 5.32790 Alpha virt. eigenvalues -- 5.33669 5.35805 5.37169 5.38305 5.41124 Alpha virt. eigenvalues -- 5.42242 5.44153 5.46155 5.47603 5.49307 Alpha virt. eigenvalues -- 5.50298 5.52687 5.55851 5.58686 5.60254 Alpha virt. eigenvalues -- 5.60670 5.62126 5.63989 5.68814 5.70247 Alpha virt. eigenvalues -- 5.70667 5.75019 5.78286 5.80677 5.84592 Alpha virt. eigenvalues -- 5.86043 5.87416 5.91018 5.91948 5.94282 Alpha virt. eigenvalues -- 5.96647 5.98552 6.00294 6.01644 6.05262 Alpha virt. eigenvalues -- 6.06559 6.07590 6.08499 6.11060 6.11805 Alpha virt. eigenvalues -- 6.12964 6.22267 6.26018 6.28618 6.31033 Alpha virt. eigenvalues -- 6.33414 6.36983 6.39001 6.41843 6.48291 Alpha virt. eigenvalues -- 6.50973 6.51195 6.54811 6.55148 6.55805 Alpha virt. eigenvalues -- 6.60530 6.61258 6.63897 6.65638 6.68106 Alpha virt. eigenvalues -- 6.69785 6.71124 6.73355 6.75265 6.75841 Alpha virt. eigenvalues -- 6.76072 6.80667 6.84211 6.85229 6.86981 Alpha virt. eigenvalues -- 6.92848 6.94276 6.95818 7.00576 7.02424 Alpha virt. eigenvalues -- 7.03905 7.06075 7.08484 7.12709 7.16851 Alpha virt. eigenvalues -- 7.21478 7.22149 7.23703 7.28366 7.29807 Alpha virt. eigenvalues -- 7.35718 7.37964 7.45955 7.51063 7.55172 Alpha virt. eigenvalues -- 7.66453 7.73629 7.84434 7.87925 8.02591 Alpha virt. eigenvalues -- 8.24530 8.36698 8.42852 13.85569 15.54835 Alpha virt. eigenvalues -- 15.86595 16.19576 17.47012 17.83929 18.19619 Alpha virt. eigenvalues -- 18.31670 18.57262 19.75291 Beta occ. eigenvalues -- -19.36102 -19.32453 -19.32058 -19.30302 -10.36295 Beta occ. eigenvalues -- -10.35059 -10.29387 -10.28638 -10.28068 -10.27839 Beta occ. eigenvalues -- -1.27711 -1.24718 -1.03590 -0.96688 -0.88510 Beta occ. eigenvalues -- -0.85413 -0.80278 -0.78610 -0.70790 -0.66725 Beta occ. eigenvalues -- -0.63890 -0.61588 -0.57750 -0.56919 -0.56291 Beta occ. eigenvalues -- -0.53984 -0.52994 -0.50392 -0.49975 -0.49249 Beta occ. eigenvalues -- -0.48257 -0.46604 -0.46067 -0.44930 -0.44002 Beta occ. eigenvalues -- -0.43525 -0.41840 -0.39553 -0.36752 -0.34174 Beta virt. eigenvalues -- -0.03024 0.02804 0.03378 0.03569 0.04424 Beta virt. eigenvalues -- 0.05010 0.05317 0.05781 0.05941 0.06840 Beta virt. eigenvalues -- 0.07555 0.07704 0.08159 0.09091 0.09719 Beta virt. eigenvalues -- 0.09864 0.10596 0.11165 0.11485 0.12234 Beta virt. eigenvalues -- 0.12421 0.12923 0.13147 0.13340 0.13760 Beta virt. eigenvalues -- 0.14393 0.14439 0.14847 0.15190 0.15892 Beta virt. eigenvalues -- 0.15977 0.16751 0.17354 0.18120 0.18499 Beta virt. eigenvalues -- 0.18713 0.18847 0.19586 0.20088 0.20447 Beta virt. eigenvalues -- 0.20913 0.21668 0.22306 0.22834 0.22973 Beta virt. eigenvalues -- 0.23487 0.23642 0.24321 0.24496 0.25532 Beta virt. eigenvalues -- 0.25866 0.26029 0.26257 0.27063 0.27318 Beta virt. eigenvalues -- 0.27903 0.28503 0.29150 0.29486 0.29829 Beta virt. eigenvalues -- 0.30473 0.30677 0.31052 0.31557 0.31637 Beta virt. eigenvalues -- 0.32123 0.32547 0.33663 0.33844 0.34268 Beta virt. eigenvalues -- 0.34645 0.35094 0.35763 0.35922 0.36298 Beta virt. eigenvalues -- 0.37204 0.37337 0.37929 0.38290 0.38608 Beta virt. eigenvalues -- 0.38755 0.39087 0.39788 0.39953 0.40602 Beta virt. eigenvalues -- 0.40810 0.41363 0.41461 0.42122 0.42782 Beta virt. eigenvalues -- 0.42886 0.43454 0.43818 0.44397 0.44578 Beta virt. eigenvalues -- 0.44961 0.45434 0.46040 0.46289 0.46708 Beta virt. eigenvalues -- 0.47158 0.47496 0.48159 0.48641 0.48943 Beta virt. eigenvalues -- 0.49149 0.49792 0.50284 0.50870 0.51218 Beta virt. eigenvalues -- 0.51320 0.52165 0.52884 0.52984 0.54032 Beta virt. eigenvalues -- 0.54375 0.54544 0.55289 0.55494 0.56339 Beta virt. eigenvalues -- 0.56890 0.57457 0.57806 0.57984 0.58226 Beta virt. eigenvalues -- 0.58525 0.59275 0.60060 0.60445 0.60867 Beta virt. eigenvalues -- 0.62148 0.62644 0.63014 0.63214 0.64175 Beta virt. eigenvalues -- 0.64836 0.65760 0.65907 0.67786 0.67987 Beta virt. eigenvalues -- 0.68039 0.68708 0.69137 0.70917 0.71220 Beta virt. eigenvalues -- 0.71996 0.72778 0.73140 0.73729 0.74224 Beta virt. eigenvalues -- 0.75119 0.75779 0.76073 0.76470 0.76928 Beta virt. eigenvalues -- 0.77964 0.78496 0.79055 0.80044 0.80099 Beta virt. eigenvalues -- 0.80654 0.81408 0.82105 0.82561 0.82903 Beta virt. eigenvalues -- 0.83377 0.83998 0.84289 0.84799 0.85585 Beta virt. eigenvalues -- 0.85939 0.86728 0.87077 0.87492 0.88183 Beta virt. eigenvalues -- 0.88431 0.89131 0.89694 0.90748 0.90843 Beta virt. eigenvalues -- 0.91668 0.92226 0.92650 0.93011 0.93702 Beta virt. eigenvalues -- 0.94953 0.95220 0.95380 0.95964 0.96209 Beta virt. eigenvalues -- 0.96831 0.97676 0.98472 0.98733 0.98776 Beta virt. eigenvalues -- 0.99857 1.00637 1.00941 1.01738 1.02151 Beta virt. eigenvalues -- 1.02801 1.03269 1.03912 1.04791 1.05319 Beta virt. eigenvalues -- 1.05519 1.06095 1.07038 1.07265 1.07897 Beta virt. eigenvalues -- 1.08617 1.08741 1.09919 1.10238 1.11213 Beta virt. eigenvalues -- 1.11988 1.12224 1.13118 1.13427 1.14356 Beta virt. eigenvalues -- 1.14879 1.15054 1.15270 1.15625 1.17380 Beta virt. eigenvalues -- 1.17981 1.18583 1.18795 1.19690 1.20628 Beta virt. eigenvalues -- 1.21209 1.21745 1.22813 1.23182 1.24520 Beta virt. eigenvalues -- 1.25319 1.25945 1.26415 1.27050 1.27773 Beta virt. eigenvalues -- 1.27997 1.29357 1.30590 1.31127 1.31961 Beta virt. eigenvalues -- 1.32305 1.33227 1.33495 1.34284 1.35026 Beta virt. eigenvalues -- 1.35324 1.36227 1.37122 1.37938 1.38832 Beta virt. eigenvalues -- 1.39181 1.39736 1.39925 1.41329 1.42138 Beta virt. eigenvalues -- 1.42603 1.43489 1.44198 1.45160 1.45784 Beta virt. eigenvalues -- 1.46740 1.47506 1.48053 1.48717 1.48967 Beta virt. eigenvalues -- 1.49412 1.49806 1.50562 1.51432 1.52118 Beta virt. eigenvalues -- 1.53125 1.54059 1.54336 1.54909 1.55398 Beta virt. eigenvalues -- 1.56297 1.56616 1.56840 1.58268 1.58803 Beta virt. eigenvalues -- 1.59061 1.59810 1.60658 1.60767 1.61604 Beta virt. eigenvalues -- 1.61958 1.62653 1.63880 1.64077 1.65392 Beta virt. eigenvalues -- 1.65806 1.66109 1.66329 1.67431 1.67598 Beta virt. eigenvalues -- 1.68505 1.69903 1.70256 1.70988 1.71580 Beta virt. eigenvalues -- 1.72869 1.73353 1.73468 1.73978 1.74582 Beta virt. eigenvalues -- 1.75344 1.75614 1.76620 1.77270 1.78511 Beta virt. eigenvalues -- 1.78874 1.80211 1.80334 1.81551 1.81909 Beta virt. eigenvalues -- 1.83103 1.84517 1.85483 1.85808 1.87062 Beta virt. eigenvalues -- 1.87305 1.87330 1.88411 1.89971 1.90979 Beta virt. eigenvalues -- 1.91339 1.91690 1.91950 1.93230 1.94245 Beta virt. eigenvalues -- 1.94969 1.95780 1.96767 1.97510 1.98624 Beta virt. eigenvalues -- 1.99340 1.99768 2.00491 2.01323 2.01850 Beta virt. eigenvalues -- 2.03737 2.04485 2.05876 2.06883 2.07337 Beta virt. eigenvalues -- 2.07964 2.08028 2.09620 2.10393 2.11423 Beta virt. eigenvalues -- 2.12939 2.13652 2.13805 2.14261 2.15150 Beta virt. eigenvalues -- 2.16214 2.17128 2.17985 2.19454 2.19809 Beta virt. eigenvalues -- 2.21340 2.21969 2.22321 2.23262 2.24048 Beta virt. eigenvalues -- 2.24437 2.25162 2.25264 2.27234 2.28136 Beta virt. eigenvalues -- 2.29338 2.29990 2.31446 2.32508 2.33127 Beta virt. eigenvalues -- 2.34857 2.35633 2.36407 2.36594 2.37224 Beta virt. eigenvalues -- 2.38822 2.39637 2.41281 2.41639 2.43985 Beta virt. eigenvalues -- 2.45113 2.45677 2.47148 2.49012 2.50176 Beta virt. eigenvalues -- 2.50870 2.52451 2.53306 2.53828 2.57461 Beta virt. eigenvalues -- 2.58373 2.59447 2.61121 2.62625 2.64638 Beta virt. eigenvalues -- 2.64893 2.66882 2.67756 2.69548 2.71058 Beta virt. eigenvalues -- 2.71878 2.73938 2.75871 2.76029 2.77721 Beta virt. eigenvalues -- 2.78147 2.82037 2.83106 2.85072 2.87412 Beta virt. eigenvalues -- 2.90485 2.91982 2.93267 2.94777 2.96576 Beta virt. eigenvalues -- 2.99014 2.99880 3.01110 3.02867 3.04912 Beta virt. eigenvalues -- 3.06012 3.08540 3.10898 3.11605 3.14260 Beta virt. eigenvalues -- 3.16756 3.17734 3.20506 3.21272 3.24451 Beta virt. eigenvalues -- 3.24789 3.26061 3.27223 3.29026 3.30086 Beta virt. eigenvalues -- 3.33135 3.35105 3.35968 3.37192 3.37560 Beta virt. eigenvalues -- 3.38868 3.40745 3.41085 3.42709 3.44494 Beta virt. eigenvalues -- 3.45904 3.46104 3.47210 3.47532 3.49041 Beta virt. eigenvalues -- 3.49415 3.51865 3.52545 3.53902 3.54633 Beta virt. eigenvalues -- 3.55595 3.56761 3.58703 3.59216 3.60375 Beta virt. eigenvalues -- 3.61325 3.61954 3.63491 3.63914 3.65234 Beta virt. eigenvalues -- 3.65762 3.66701 3.68015 3.69097 3.69923 Beta virt. eigenvalues -- 3.70857 3.72657 3.73843 3.74832 3.75821 Beta virt. eigenvalues -- 3.76166 3.76948 3.77849 3.78228 3.78909 Beta virt. eigenvalues -- 3.80010 3.81357 3.82660 3.84694 3.84932 Beta virt. eigenvalues -- 3.86921 3.87742 3.87930 3.88616 3.91467 Beta virt. eigenvalues -- 3.91878 3.93331 3.94380 3.95289 3.96317 Beta virt. eigenvalues -- 3.96768 3.98876 4.00543 4.01668 4.03479 Beta virt. eigenvalues -- 4.03975 4.05376 4.05890 4.06909 4.07360 Beta virt. eigenvalues -- 4.09263 4.10863 4.11468 4.12233 4.14091 Beta virt. eigenvalues -- 4.14861 4.16174 4.17224 4.18077 4.18790 Beta virt. eigenvalues -- 4.19407 4.20337 4.22175 4.23169 4.24454 Beta virt. eigenvalues -- 4.26344 4.28186 4.29276 4.31268 4.33356 Beta virt. eigenvalues -- 4.34478 4.36114 4.36443 4.37301 4.38019 Beta virt. eigenvalues -- 4.40125 4.42016 4.43610 4.44075 4.45201 Beta virt. eigenvalues -- 4.46643 4.48869 4.49531 4.50311 4.51293 Beta virt. eigenvalues -- 4.53199 4.54722 4.56668 4.57317 4.57890 Beta virt. eigenvalues -- 4.58735 4.59354 4.61512 4.62408 4.63093 Beta virt. eigenvalues -- 4.63787 4.64920 4.66616 4.67351 4.69182 Beta virt. eigenvalues -- 4.71289 4.72163 4.74873 4.75660 4.76664 Beta virt. eigenvalues -- 4.78018 4.78845 4.79935 4.82733 4.84077 Beta virt. eigenvalues -- 4.84989 4.88096 4.89178 4.90389 4.91754 Beta virt. eigenvalues -- 4.93072 4.93939 4.94072 4.96651 4.97562 Beta virt. eigenvalues -- 5.00220 5.00834 5.02026 5.03158 5.04884 Beta virt. eigenvalues -- 5.05781 5.08046 5.08629 5.10313 5.11383 Beta virt. eigenvalues -- 5.12898 5.13976 5.15203 5.17569 5.18010 Beta virt. eigenvalues -- 5.18240 5.20941 5.21370 5.23166 5.24770 Beta virt. eigenvalues -- 5.26491 5.27942 5.28417 5.29544 5.31067 Beta virt. eigenvalues -- 5.32856 5.33724 5.35868 5.37207 5.38358 Beta virt. eigenvalues -- 5.41191 5.42256 5.44194 5.46190 5.47635 Beta virt. eigenvalues -- 5.49361 5.50353 5.52736 5.55913 5.58716 Beta virt. eigenvalues -- 5.60292 5.60768 5.62288 5.64091 5.68895 Beta virt. eigenvalues -- 5.70378 5.70727 5.75252 5.78428 5.80763 Beta virt. eigenvalues -- 5.84800 5.86187 5.87613 5.91629 5.92060 Beta virt. eigenvalues -- 5.94374 5.96844 5.98810 6.00390 6.01964 Beta virt. eigenvalues -- 6.05350 6.07165 6.08761 6.09430 6.11493 Beta virt. eigenvalues -- 6.12487 6.13113 6.22435 6.26995 6.29167 Beta virt. eigenvalues -- 6.33016 6.36331 6.37785 6.41281 6.42330 Beta virt. eigenvalues -- 6.48468 6.51023 6.52362 6.55414 6.56024 Beta virt. eigenvalues -- 6.57658 6.61229 6.61566 6.64182 6.66803 Beta virt. eigenvalues -- 6.69596 6.70679 6.71539 6.74072 6.75515 Beta virt. eigenvalues -- 6.76530 6.77752 6.80814 6.84958 6.90516 Beta virt. eigenvalues -- 6.91159 6.92942 6.94932 6.96656 7.00727 Beta virt. eigenvalues -- 7.03208 7.05746 7.08009 7.10502 7.12858 Beta virt. eigenvalues -- 7.17245 7.23015 7.23787 7.26116 7.29495 Beta virt. eigenvalues -- 7.29987 7.36084 7.40513 7.47176 7.52532 Beta virt. eigenvalues -- 7.56731 7.66555 7.73703 7.85091 7.88415 Beta virt. eigenvalues -- 8.03852 8.24562 8.36715 8.43839 13.88297 Beta virt. eigenvalues -- 15.54992 15.87011 16.20361 17.47014 17.83930 Beta virt. eigenvalues -- 18.19646 18.31704 18.57265 19.75323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.393294 0.434752 -0.000158 -0.024776 -0.126998 -0.022865 2 C 0.434752 7.103958 0.396751 0.492971 -0.663346 -0.036019 3 H -0.000158 0.396751 0.368272 0.004650 -0.015780 -0.041756 4 H -0.024776 0.492971 0.004650 0.469906 -0.079627 -0.012447 5 C -0.126998 -0.663346 -0.015780 -0.079627 8.054226 -0.870451 6 C -0.022865 -0.036019 -0.041756 -0.012447 -0.870451 6.786444 7 H -0.016937 -0.086214 -0.001002 -0.004955 0.002695 0.246093 8 C 0.012492 0.018563 0.009541 -0.002071 -0.111209 -0.381046 9 H 0.000925 0.006122 0.001190 0.000238 -0.018876 -0.010551 10 H 0.000172 0.001200 0.002097 -0.000802 0.053978 -0.093835 11 C -0.000090 -0.002452 0.000571 0.000092 -0.076504 -0.003630 12 H -0.000167 -0.000242 -0.000070 0.000152 0.007361 -0.016735 13 H 0.000125 -0.001720 -0.000230 -0.000002 0.010324 -0.008274 14 H 0.000004 0.001981 0.000245 -0.000007 -0.021517 0.006038 15 C 0.018671 -0.126588 -0.023911 -0.022825 -1.028564 -0.154742 16 H -0.005142 -0.036281 -0.005647 0.005340 -0.034819 -0.009590 17 H 0.002798 0.019650 0.002651 -0.004922 -0.030179 -0.116255 18 H 0.004111 -0.038375 -0.004180 -0.020878 -0.226644 0.047018 19 O 0.017447 0.002498 -0.002549 -0.028050 -0.516917 0.173919 20 O 0.021717 0.000839 -0.005889 0.007252 -0.155773 0.016351 21 O -0.009563 0.007662 0.023710 0.001843 -0.094015 -0.209539 22 O 0.026055 -0.021831 -0.040558 0.000136 0.044454 -0.154319 23 H 0.002310 0.002174 0.004158 -0.000983 -0.015972 0.005452 7 8 9 10 11 12 1 H -0.016937 0.012492 0.000925 0.000172 -0.000090 -0.000167 2 C -0.086214 0.018563 0.006122 0.001200 -0.002452 -0.000242 3 H -0.001002 0.009541 0.001190 0.002097 0.000571 -0.000070 4 H -0.004955 -0.002071 0.000238 -0.000802 0.000092 0.000152 5 C 0.002695 -0.111209 -0.018876 0.053978 -0.076504 0.007361 6 C 0.246093 -0.381046 -0.010551 -0.093835 -0.003630 -0.016735 7 H 0.718433 -0.183472 -0.001430 0.012432 -0.026785 -0.006577 8 C -0.183472 6.492984 0.383758 0.463954 -0.156605 0.001956 9 H -0.001430 0.383758 0.388436 -0.032032 -0.035979 0.001703 10 H 0.012432 0.463954 -0.032032 0.600028 -0.097980 -0.019390 11 C -0.026785 -0.156605 -0.035979 -0.097980 6.279112 0.406008 12 H -0.006577 0.001956 0.001703 -0.019390 0.406008 0.363003 13 H -0.009883 -0.007143 -0.007278 -0.009640 0.395105 0.015930 14 H -0.002818 -0.041989 -0.006466 -0.000261 0.433605 -0.015151 15 C 0.031161 0.004064 -0.009052 -0.053639 0.005130 0.000973 16 H 0.010088 -0.009845 -0.003909 -0.005020 0.001388 0.000216 17 H -0.001369 0.013117 0.008987 -0.022775 -0.000294 0.000463 18 H -0.001571 0.005642 -0.001602 0.000185 -0.000102 -0.000100 19 O -0.013927 0.050615 -0.010308 -0.003734 0.008152 -0.000435 20 O -0.037873 0.009123 0.013053 -0.005366 0.001141 0.000733 21 O -0.142315 0.095168 0.003314 -0.005262 0.002357 -0.002647 22 O 0.023297 0.011683 -0.002918 -0.003434 0.000137 -0.001374 23 H 0.007413 -0.003640 0.000861 -0.002430 0.003983 0.003088 13 14 15 16 17 18 1 H 0.000125 0.000004 0.018671 -0.005142 0.002798 0.004111 2 C -0.001720 0.001981 -0.126588 -0.036281 0.019650 -0.038375 3 H -0.000230 0.000245 -0.023911 -0.005647 0.002651 -0.004180 4 H -0.000002 -0.000007 -0.022825 0.005340 -0.004922 -0.020878 5 C 0.010324 -0.021517 -1.028564 -0.034819 -0.030179 -0.226644 6 C -0.008274 0.006038 -0.154742 -0.009590 -0.116255 0.047018 7 H -0.009883 -0.002818 0.031161 0.010088 -0.001369 -0.001571 8 C -0.007143 -0.041989 0.004064 -0.009845 0.013117 0.005642 9 H -0.007278 -0.006466 -0.009052 -0.003909 0.008987 -0.001602 10 H -0.009640 -0.000261 -0.053639 -0.005020 -0.022775 0.000185 11 C 0.395105 0.433605 0.005130 0.001388 -0.000294 -0.000102 12 H 0.015930 -0.015151 0.000973 0.000216 0.000463 -0.000100 13 H 0.369125 -0.005788 0.001134 0.000134 0.000242 0.000091 14 H -0.005788 0.382664 0.001208 -0.000186 -0.000466 -0.000028 15 C 0.001134 0.001208 7.221981 0.399570 0.393593 0.548897 16 H 0.000134 -0.000186 0.399570 0.385977 -0.025008 -0.000945 17 H 0.000242 -0.000466 0.393593 -0.025008 0.472738 -0.023321 18 H 0.000091 -0.000028 0.548897 -0.000945 -0.023321 0.484465 19 O 0.000318 0.001508 0.075019 -0.001747 0.026460 0.033415 20 O 0.002055 0.000278 0.022386 0.000573 -0.003547 -0.002375 21 O 0.004524 0.002468 0.065982 0.020814 0.011353 0.005619 22 O -0.001725 0.000905 0.002210 0.001004 -0.000521 0.000374 23 H -0.001212 0.000022 0.000209 -0.000610 0.000362 -0.000151 19 20 21 22 23 1 H 0.017447 0.021717 -0.009563 0.026055 0.002310 2 C 0.002498 0.000839 0.007662 -0.021831 0.002174 3 H -0.002549 -0.005889 0.023710 -0.040558 0.004158 4 H -0.028050 0.007252 0.001843 0.000136 -0.000983 5 C -0.516917 -0.155773 -0.094015 0.044454 -0.015972 6 C 0.173919 0.016351 -0.209539 -0.154319 0.005452 7 H -0.013927 -0.037873 -0.142315 0.023297 0.007413 8 C 0.050615 0.009123 0.095168 0.011683 -0.003640 9 H -0.010308 0.013053 0.003314 -0.002918 0.000861 10 H -0.003734 -0.005366 -0.005262 -0.003434 -0.002430 11 C 0.008152 0.001141 0.002357 0.000137 0.003983 12 H -0.000435 0.000733 -0.002647 -0.001374 0.003088 13 H 0.000318 0.002055 0.004524 -0.001725 -0.001212 14 H 0.001508 0.000278 0.002468 0.000905 0.000022 15 C 0.075019 0.022386 0.065982 0.002210 0.000209 16 H -0.001747 0.000573 0.020814 0.001004 -0.000610 17 H 0.026460 -0.003547 0.011353 -0.000521 0.000362 18 H 0.033415 -0.002375 0.005619 0.000374 -0.000151 19 O 8.813970 -0.307903 0.016977 -0.003333 0.000198 20 O -0.307903 8.870390 0.014549 0.002128 -0.000084 21 O 0.016977 0.014549 8.908067 -0.186863 0.018275 22 O -0.003333 0.002128 -0.186863 8.521331 0.095142 23 H 0.000198 -0.000084 0.018275 0.095142 0.753164 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001601 -0.004479 -0.000118 0.000049 -0.008335 0.006648 2 C -0.004479 0.010385 0.003338 -0.000381 -0.006895 0.007622 3 H -0.000118 0.003338 0.000504 -0.003671 0.015296 -0.006240 4 H 0.000049 -0.000381 -0.003671 0.006602 -0.012198 0.000604 5 C -0.008335 -0.006895 0.015296 -0.012198 -0.064162 0.074371 6 C 0.006648 0.007622 -0.006240 0.000604 0.074371 -0.003462 7 H -0.003129 0.001968 0.002789 -0.000802 0.008172 -0.025617 8 C -0.000672 0.002540 0.001124 -0.000155 -0.006411 -0.007433 9 H 0.000116 0.001022 0.000016 -0.000018 0.000742 0.000007 10 H -0.000330 -0.000183 0.000476 -0.000051 -0.007938 -0.001152 11 C 0.000221 0.000447 -0.000222 0.000101 0.005772 -0.004373 12 H 0.000024 0.000060 -0.000018 0.000000 -0.001107 0.002662 13 H 0.000082 0.000007 -0.000069 0.000021 -0.001839 0.002513 14 H 0.000015 0.000050 -0.000002 0.000010 0.002757 -0.003388 15 C 0.004671 -0.001323 -0.008319 0.006474 -0.021073 -0.007912 16 H 0.000372 0.000092 -0.000961 0.000401 -0.003485 -0.001701 17 H 0.000116 0.000654 0.000111 -0.000095 0.004414 -0.000831 18 H 0.000766 0.002045 -0.001517 0.001118 -0.010627 -0.000886 19 O 0.002375 -0.018933 -0.001135 0.002761 0.011769 -0.025739 20 O -0.006002 -0.001046 0.002137 -0.002526 0.014362 0.001981 21 O 0.002222 0.002084 -0.002770 0.000818 -0.001451 0.003565 22 O -0.000170 0.000499 0.000090 0.000005 -0.001577 0.000443 23 H -0.000033 -0.000019 0.000088 -0.000035 -0.000590 0.000379 7 8 9 10 11 12 1 H -0.003129 -0.000672 0.000116 -0.000330 0.000221 0.000024 2 C 0.001968 0.002540 0.001022 -0.000183 0.000447 0.000060 3 H 0.002789 0.001124 0.000016 0.000476 -0.000222 -0.000018 4 H -0.000802 -0.000155 -0.000018 -0.000051 0.000101 0.000000 5 C 0.008172 -0.006411 0.000742 -0.007938 0.005772 -0.001107 6 C -0.025617 -0.007433 0.000007 -0.001152 -0.004373 0.002662 7 H 0.017469 0.011355 -0.003322 0.003659 -0.001586 -0.000738 8 C 0.011355 0.006706 -0.001733 0.005620 -0.000159 -0.003828 9 H -0.003322 -0.001733 0.005507 -0.005931 0.000619 0.000555 10 H 0.003659 0.005620 -0.005931 0.009539 0.000022 -0.001697 11 C -0.001586 -0.000159 0.000619 0.000022 -0.004371 0.001454 12 H -0.000738 -0.003828 0.000555 -0.001697 0.001454 0.001851 13 H 0.000506 -0.001373 0.000064 -0.000053 0.001035 -0.000867 14 H -0.000322 0.002859 0.000351 0.001054 -0.001759 0.000366 15 C -0.004673 -0.002689 0.001021 -0.002313 0.000291 0.000242 16 H -0.000889 0.000469 -0.000054 -0.000094 -0.000018 0.000024 17 H 0.000433 0.000308 -0.000204 0.001777 -0.000319 0.000094 18 H -0.000439 -0.000529 0.000215 -0.000655 0.000150 -0.000019 19 O 0.009181 0.008893 -0.009857 0.005970 -0.001064 -0.000234 20 O -0.006849 -0.005897 0.005043 -0.001323 -0.000786 0.000248 21 O -0.009641 -0.007298 0.002348 -0.004959 0.002348 0.000976 22 O -0.000454 -0.000253 0.000016 -0.000157 0.000204 0.000102 23 H 0.000241 0.000074 0.000014 -0.000061 -0.000002 -0.000037 13 14 15 16 17 18 1 H 0.000082 0.000015 0.004671 0.000372 0.000116 0.000766 2 C 0.000007 0.000050 -0.001323 0.000092 0.000654 0.002045 3 H -0.000069 -0.000002 -0.008319 -0.000961 0.000111 -0.001517 4 H 0.000021 0.000010 0.006474 0.000401 -0.000095 0.001118 5 C -0.001839 0.002757 -0.021073 -0.003485 0.004414 -0.010627 6 C 0.002513 -0.003388 -0.007912 -0.001701 -0.000831 -0.000886 7 H 0.000506 -0.000322 -0.004673 -0.000889 0.000433 -0.000439 8 C -0.001373 0.002859 -0.002689 0.000469 0.000308 -0.000529 9 H 0.000064 0.000351 0.001021 -0.000054 -0.000204 0.000215 10 H -0.000053 0.001054 -0.002313 -0.000094 0.001777 -0.000655 11 C 0.001035 -0.001759 0.000291 -0.000018 -0.000319 0.000150 12 H -0.000867 0.000366 0.000242 0.000024 0.000094 -0.000019 13 H 0.000092 0.000799 0.000312 0.000043 -0.000026 0.000022 14 H 0.000799 -0.002339 -0.000329 -0.000052 -0.000087 0.000011 15 C 0.000312 -0.000329 0.024974 0.002041 -0.003122 0.005985 16 H 0.000043 -0.000052 0.002041 -0.002551 0.001958 0.002324 17 H -0.000026 -0.000087 -0.003122 0.001958 -0.001552 -0.002208 18 H 0.000022 0.000011 0.005985 0.002324 -0.002208 0.002023 19 O -0.000349 -0.000332 0.012601 0.001102 -0.000973 0.003412 20 O 0.000650 -0.000098 -0.002905 0.000032 -0.000245 -0.000219 21 O -0.000243 0.000314 0.002928 0.000675 -0.000871 0.000695 22 O 0.000002 0.000000 0.000149 0.000039 0.000024 -0.000036 23 H -0.000031 0.000027 0.000033 0.000008 0.000007 -0.000004 19 20 21 22 23 1 H 0.002375 -0.006002 0.002222 -0.000170 -0.000033 2 C -0.018933 -0.001046 0.002084 0.000499 -0.000019 3 H -0.001135 0.002137 -0.002770 0.000090 0.000088 4 H 0.002761 -0.002526 0.000818 0.000005 -0.000035 5 C 0.011769 0.014362 -0.001451 -0.001577 -0.000590 6 C -0.025739 0.001981 0.003565 0.000443 0.000379 7 H 0.009181 -0.006849 -0.009641 -0.000454 0.000241 8 C 0.008893 -0.005897 -0.007298 -0.000253 0.000074 9 H -0.009857 0.005043 0.002348 0.000016 0.000014 10 H 0.005970 -0.001323 -0.004959 -0.000157 -0.000061 11 C -0.001064 -0.000786 0.002348 0.000204 -0.000002 12 H -0.000234 0.000248 0.000976 0.000102 -0.000037 13 H -0.000349 0.000650 -0.000243 0.000002 -0.000031 14 H -0.000332 -0.000098 0.000314 0.000000 0.000027 15 C 0.012601 -0.002905 0.002928 0.000149 0.000033 16 H 0.001102 0.000032 0.000675 0.000039 0.000008 17 H -0.000973 -0.000245 -0.000871 0.000024 0.000007 18 H 0.003412 -0.000219 0.000695 -0.000036 -0.000004 19 O 0.473075 -0.177491 -0.003938 -0.000130 0.000053 20 O -0.177491 0.883750 0.002508 0.000083 -0.000029 21 O -0.003938 0.002508 0.011579 0.000598 -0.000151 22 O -0.000130 0.000083 0.000598 0.000438 -0.000034 23 H 0.000053 -0.000029 -0.000151 -0.000034 0.000187 Mulliken charges and spin densities: 1 2 1 H 0.271826 -0.003989 2 C -1.476053 -0.000442 3 H 0.327896 0.000926 4 H 0.219765 -0.000969 5 C 1.914155 -0.010031 6 C 0.860738 0.012061 7 H 0.485516 -0.002689 8 C -0.675641 0.001517 9 H 0.331817 -0.003462 10 H 0.221556 0.001221 11 C -1.136357 -0.001992 12 H 0.261305 0.000113 13 H 0.253788 0.001297 14 H 0.263749 -0.000093 15 C -1.372867 0.007066 16 H 0.313644 -0.000223 17 H 0.276243 -0.000641 18 H 0.190455 0.001628 19 O -0.331591 0.291019 20 O -0.463758 0.705381 21 O -0.552478 0.002337 22 O -0.311980 -0.000120 23 H 0.128272 0.000087 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.656565 -0.004475 5 C 1.914155 -0.010031 6 C 1.346254 0.009372 8 C -0.122268 -0.000724 11 C -0.357515 -0.000675 15 C -0.592526 0.007830 19 O -0.331591 0.291019 20 O -0.463758 0.705381 21 O -0.552478 0.002337 22 O -0.183708 -0.000034 Electronic spatial extent (au): = 1546.3348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7936 Y= 0.7533 Z= 0.8595 Tot= 2.1268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6173 YY= -64.3029 ZZ= -61.2377 XY= -2.5571 XZ= -5.4629 YZ= -4.2849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7686 YY= -2.9169 ZZ= 0.1483 XY= -2.5571 XZ= -5.4629 YZ= -4.2849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7894 YYY= 4.9272 ZZZ= -4.1923 XYY= 11.5380 XXY= 16.2315 XXZ= -3.4807 XZZ= 4.3771 YZZ= 6.2922 YYZ= -2.6457 XYZ= -3.4108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -942.4109 YYYY= -633.6020 ZZZZ= -365.7835 XXXY= 41.9400 XXXZ= -11.9367 YYYX= 33.5587 YYYZ= -13.6686 ZZZX= -1.6604 ZZZY= -5.5842 XXYY= -250.2984 XXZZ= -220.6836 YYZZ= -163.1177 XXYZ= -21.8452 YYXZ= -15.6438 ZZXY= 9.5284 N-N= 6.153551260466D+02 E-N=-2.488615184473D+03 KE= 5.340836637504D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.47162 -0.16828 -0.15731 2 C(13) 0.00245 2.75475 0.98296 0.91889 3 H(1) -0.00040 -1.77480 -0.63329 -0.59201 4 H(1) -0.00026 -1.16773 -0.41667 -0.38951 5 C(13) -0.00945 -10.62603 -3.79163 -3.54446 6 C(13) 0.00288 3.24325 1.15727 1.08183 7 H(1) 0.00013 0.58442 0.20853 0.19494 8 C(13) -0.00043 -0.48790 -0.17410 -0.16275 9 H(1) 0.00002 0.08823 0.03148 0.02943 10 H(1) 0.00008 0.37522 0.13389 0.12516 11 C(13) -0.00004 -0.05028 -0.01794 -0.01677 12 H(1) 0.00007 0.30363 0.10834 0.10128 13 H(1) 0.00001 0.02829 0.01009 0.00944 14 H(1) 0.00004 0.18009 0.06426 0.06007 15 C(13) -0.00101 -1.13862 -0.40629 -0.37980 16 H(1) -0.00045 -1.99835 -0.71306 -0.66658 17 H(1) -0.00013 -0.59181 -0.21117 -0.19741 18 H(1) -0.00007 -0.31878 -0.11375 -0.10633 19 O(17) 0.04009 -24.30454 -8.67246 -8.10712 20 O(17) 0.03980 -24.12546 -8.60856 -8.04739 21 O(17) 0.00056 -0.33793 -0.12058 -0.11272 22 O(17) 0.00029 -0.17824 -0.06360 -0.05946 23 H(1) 0.00003 0.12040 0.04296 0.04016 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.008244 0.013963 -0.005719 2 Atom -0.012791 0.017418 -0.004627 3 Atom -0.003290 0.005348 -0.002058 4 Atom -0.002124 0.006536 -0.004412 5 Atom -0.005161 0.006268 -0.001106 6 Atom 0.015864 -0.011978 -0.003886 7 Atom 0.007666 -0.001991 -0.005675 8 Atom 0.005220 -0.003103 -0.002117 9 Atom 0.007584 -0.005359 -0.002225 10 Atom 0.001866 -0.002420 0.000553 11 Atom 0.003390 -0.001803 -0.001587 12 Atom 0.002181 -0.001105 -0.001076 13 Atom 0.004135 -0.002120 -0.002015 14 Atom 0.001956 -0.001067 -0.000889 15 Atom -0.003859 -0.001880 0.005740 16 Atom -0.001981 -0.000298 0.002279 17 Atom -0.003788 -0.004595 0.008383 18 Atom -0.003697 -0.001940 0.005637 19 Atom 1.157145 -0.306074 -0.851071 20 Atom 2.107828 -0.607599 -1.500229 21 Atom 0.011001 -0.005207 -0.005794 22 Atom -0.000033 0.001384 -0.001351 23 Atom 0.000458 0.000674 -0.001133 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000402 -0.000304 -0.001140 2 Atom -0.005688 0.004073 -0.006426 3 Atom 0.000939 0.000716 0.002604 4 Atom -0.006161 -0.001889 0.003666 5 Atom 0.005921 0.004329 0.009709 6 Atom 0.007606 -0.011566 0.004119 7 Atom 0.011241 0.000615 0.000240 8 Atom 0.000860 0.004535 0.000668 9 Atom -0.004944 0.006997 -0.002421 10 Atom 0.000438 0.003486 0.000236 11 Atom -0.000140 0.000981 0.000097 12 Atom 0.000577 0.000615 0.000123 13 Atom -0.000418 -0.000196 0.000072 14 Atom -0.000601 0.000856 -0.000158 15 Atom 0.000516 0.002460 0.005706 16 Atom 0.000780 0.001355 0.003187 17 Atom 0.000281 0.003091 0.001620 18 Atom -0.001085 -0.002180 0.004666 19 Atom -0.961082 0.148150 -0.046700 20 Atom -1.763944 0.256009 -0.132023 21 Atom -0.003324 -0.006206 0.000658 22 Atom 0.003149 -0.000361 0.000132 23 Atom 0.001739 -0.000005 -0.000056 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0083 -4.419 -1.577 -1.474 0.9936 -0.0122 0.1124 1 H(1) Bbb -0.0058 -3.070 -1.095 -1.024 -0.1115 0.0596 0.9920 Bcc 0.0140 7.489 2.672 2.498 0.0188 0.9981 -0.0579 Baa -0.0148 -1.982 -0.707 -0.661 0.9440 0.1043 -0.3130 2 C(13) Bbb -0.0057 -0.763 -0.272 -0.254 0.2664 0.3186 0.9097 Bcc 0.0205 2.745 0.979 0.916 -0.1946 0.9421 -0.2730 Baa -0.0036 -1.937 -0.691 -0.646 0.8777 0.0466 -0.4770 3 H(1) Bbb -0.0027 -1.425 -0.509 -0.475 0.4652 -0.3222 0.8245 Bcc 0.0063 3.362 1.200 1.121 0.1153 0.9455 0.3044 Baa -0.0055 -2.949 -1.052 -0.984 0.0641 -0.2601 0.9635 4 H(1) Bbb -0.0053 -2.840 -1.014 -0.947 0.8933 0.4453 0.0607 Bcc 0.0109 5.789 2.066 1.931 -0.4448 0.8568 0.2609 Baa -0.0080 -1.070 -0.382 -0.357 -0.6226 -0.2473 0.7424 5 C(13) Bbb -0.0076 -1.018 -0.363 -0.340 0.7079 -0.5824 0.3996 Bcc 0.0156 2.088 0.745 0.697 0.3336 0.7743 0.5377 Baa -0.0181 -2.426 -0.866 -0.809 -0.3504 0.7836 -0.5131 6 C(13) Bbb -0.0039 -0.530 -0.189 -0.177 0.2181 0.6010 0.7689 Bcc 0.0220 2.955 1.055 0.986 0.9108 0.1575 -0.3815 Baa -0.0094 -5.016 -1.790 -1.673 -0.5506 0.8340 0.0372 7 H(1) Bbb -0.0057 -3.036 -1.083 -1.013 -0.0054 -0.0482 0.9988 Bcc 0.0151 8.052 2.873 2.686 0.8348 0.5497 0.0311 Baa -0.0043 -0.581 -0.207 -0.194 -0.4053 -0.2016 0.8917 8 C(13) Bbb -0.0032 -0.424 -0.151 -0.142 -0.1759 0.9744 0.1403 Bcc 0.0075 1.005 0.359 0.335 0.8971 0.0999 0.4304 Baa -0.0070 -3.752 -1.339 -1.252 0.3049 0.9517 0.0356 9 H(1) Bbb -0.0059 -3.122 -1.114 -1.041 -0.4291 0.1039 0.8973 Bcc 0.0129 6.875 2.453 2.293 0.8503 -0.2888 0.4400 Baa -0.0025 -1.338 -0.478 -0.446 -0.3614 0.8663 0.3448 10 H(1) Bbb -0.0023 -1.217 -0.434 -0.406 -0.5279 -0.4949 0.6903 Bcc 0.0048 2.556 0.912 0.852 0.7686 0.0675 0.6361 Baa -0.0019 -0.257 -0.092 -0.086 0.1390 0.7525 -0.6437 11 C(13) Bbb -0.0017 -0.224 -0.080 -0.075 -0.1258 0.6582 0.7423 Bcc 0.0036 0.480 0.171 0.160 0.9823 -0.0222 0.1862 Baa -0.0012 -0.648 -0.231 -0.216 -0.0390 0.8269 -0.5610 12 H(1) Bbb -0.0012 -0.628 -0.224 -0.210 -0.2404 0.5371 0.8085 Bcc 0.0024 1.277 0.456 0.426 0.9699 0.1664 0.1779 Baa -0.0022 -1.158 -0.413 -0.386 0.0502 0.9287 -0.3675 13 H(1) Bbb -0.0020 -1.066 -0.381 -0.356 0.0546 0.3649 0.9295 Bcc 0.0042 2.225 0.794 0.742 0.9972 -0.0667 -0.0324 Baa -0.0012 -0.631 -0.225 -0.210 0.2104 0.9737 -0.0880 14 H(1) Bbb -0.0011 -0.600 -0.214 -0.200 -0.2399 0.1386 0.9608 Bcc 0.0023 1.231 0.439 0.411 0.9477 -0.1810 0.2627 Baa -0.0054 -0.722 -0.258 -0.241 0.5342 0.6983 -0.4765 15 C(13) Bbb -0.0039 -0.518 -0.185 -0.173 0.8256 -0.5521 0.1166 Bcc 0.0092 1.239 0.442 0.413 0.1817 0.4557 0.8714 Baa -0.0025 -1.341 -0.479 -0.447 0.5142 0.6400 -0.5710 16 H(1) Bbb -0.0023 -1.213 -0.433 -0.405 0.8278 -0.5446 0.1350 Bcc 0.0048 2.554 0.912 0.852 0.2246 0.5420 0.8098 Baa -0.0048 -2.574 -0.919 -0.859 0.2943 0.9378 -0.1839 17 H(1) Bbb -0.0045 -2.397 -0.855 -0.799 0.9275 -0.3267 -0.1815 Bcc 0.0093 4.971 1.774 1.658 0.2303 0.1172 0.9660 Baa -0.0042 -2.251 -0.803 -0.751 0.7902 0.6028 -0.1107 18 H(1) Bbb -0.0041 -2.204 -0.787 -0.735 -0.5800 0.6771 -0.4529 Bcc 0.0084 4.456 1.590 1.486 -0.1981 0.4220 0.8847 Baa -0.8672 62.753 22.392 20.932 -0.1731 -0.2165 0.9608 19 O(17) Bbb -0.7756 56.122 20.026 18.720 0.4120 0.8702 0.2703 Bcc 1.6428 -118.875 -42.418 -39.652 0.8946 -0.4426 0.0614 Baa -1.5193 109.939 39.229 36.672 -0.0027 0.1382 0.9904 20 O(17) Bbb -1.4752 106.743 38.088 35.606 0.4454 0.8869 -0.1225 Bcc 2.9945 -216.682 -77.317 -72.277 0.8953 -0.4408 0.0639 Baa -0.0079 0.573 0.204 0.191 0.3358 0.1876 0.9231 21 O(17) Bbb -0.0057 0.414 0.148 0.138 0.1050 0.9664 -0.2346 Bcc 0.0136 -0.987 -0.352 -0.329 0.9361 -0.1757 -0.3048 Baa -0.0027 0.192 0.069 0.064 0.7551 -0.5976 0.2695 22 O(17) Bbb -0.0013 0.091 0.032 0.030 -0.1962 0.1863 0.9627 Bcc 0.0039 -0.283 -0.101 -0.094 0.6255 0.7798 -0.0234 Baa -0.0012 -0.638 -0.228 -0.213 0.6321 -0.6027 -0.4870 23 H(1) Bbb -0.0011 -0.594 -0.212 -0.198 0.3627 -0.3252 0.8733 Bcc 0.0023 1.232 0.440 0.411 0.6847 0.7287 -0.0130 --------------------------------------------------------------------------------- 1\1\GINC-NODE218\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\29-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.596723 9776,1.2331870839,-1.4037348113\C,-1.7338720713,1.2144094234,-0.325482 1909\H,-1.3665068493,2.1522037899,0.0850834551\H,-2.796499184,1.123968 4846,-0.1016804745\C,-0.9817206061,0.0555084956,0.3004298623\C,0.51069 41834,0.0302578654,-0.1018283462\H,0.5603643007,-0.0197607079,-1.19101 39389\C,1.3058251283,-1.117487493,0.5057727186\H,0.7147950696,-2.02949 22764,0.4201852719\H,1.442497091,-0.9263870517,1.5717538899\C,2.658759 3091,-1.3046948048,-0.1664795984\H,3.260498869,-0.3989554429,-0.092933 1455\H,2.5384493194,-1.550403678,-1.2225494691\H,3.2168407944,-2.11391 41265,0.302843132\C,-1.1908005068,-0.0080430662,1.8010190801\H,-0.6594 358021,0.8179615058,2.2708636084\H,-0.8198602711,-0.9435391262,2.21585 79785\H,-2.2497296423,0.0785877456,2.039317227\O,-1.5728929333,-1.2068 57846,-0.1875090636\O,-1.5348614006,-1.3279334056,-1.4807482925\O,1.16 24344892,1.2214448674,0.3293002934\O,1.0195749217,2.2379521504,-0.6591 274218\H,1.9129097686,2.2752296132,-1.0158387646\\Version=EM64L-G09Rev D.01\State=2-A\HF=-537.1824293\S2=0.754662\S2-1=0.\S2A=0.750014\RMSD=7 .478e-09\RMSF=6.913e-06\Dipole=0.7045166,0.3019251,0.335588\Quadrupole =2.0728437,-2.2380406,0.165197,-1.9202379,-4.0330535,-3.1805469\PG=C01 [X(C6H13O4)]\\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 4 days 0 hours 17 minutes 18.6 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 23:44:10 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-p01.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.5967239776,1.2331870839,-1.4037348113 C,0,-1.7338720713,1.2144094234,-0.3254821909 H,0,-1.3665068493,2.1522037899,0.0850834551 H,0,-2.796499184,1.1239684846,-0.1016804745 C,0,-0.9817206061,0.0555084956,0.3004298623 C,0,0.5106941834,0.0302578654,-0.1018283462 H,0,0.5603643007,-0.0197607079,-1.1910139389 C,0,1.3058251283,-1.117487493,0.5057727186 H,0,0.7147950696,-2.0294922764,0.4201852719 H,0,1.442497091,-0.9263870517,1.5717538899 C,0,2.6587593091,-1.3046948048,-0.1664795984 H,0,3.260498869,-0.3989554429,-0.0929331455 H,0,2.5384493194,-1.550403678,-1.2225494691 H,0,3.2168407944,-2.1139141265,0.302843132 C,0,-1.1908005068,-0.0080430662,1.8010190801 H,0,-0.6594358021,0.8179615058,2.2708636084 H,0,-0.8198602711,-0.9435391262,2.2158579785 H,0,-2.2497296423,0.0785877456,2.039317227 O,0,-1.5728929333,-1.206857846,-0.1875090636 O,0,-1.5348614006,-1.3279334056,-1.4807482925 O,0,1.1624344892,1.2214448674,0.3293002934 O,0,1.0195749217,2.2379521504,-0.6591274218 H,0,1.9129097686,2.2752296132,-1.0158387646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0876 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5168 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5459 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5164 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4769 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5227 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4246 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5223 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0909 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0888 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0885 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2995 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.425 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4757 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.1575 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.0966 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.8689 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.6046 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.5973 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 112.5719 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.8394 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 108.5572 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.9496 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.6492 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 103.6462 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.7192 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 114.3679 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 110.4417 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.8696 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.6322 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 105.6995 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 108.43 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 108.8499 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.3684 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.9188 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 110.1385 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.9686 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.0195 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.9269 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.8809 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.2633 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.7838 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.8343 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.1446 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.4792 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.3234 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7381 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6525 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4443 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.3742 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 109.9177 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.0471 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.0582 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.5153 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -64.7715 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.8085 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 61.618 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 175.3619 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.7704 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -57.803 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 55.9408 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -57.6204 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 179.9392 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) 60.8715 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 174.5358 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 52.0953 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -66.9723 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 61.3294 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -61.111 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 179.8213 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -71.2706 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 168.595 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 48.044 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.9555 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.1789 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.27 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 171.9782 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 51.8438 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -68.7072 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 58.7647 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -62.7693 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 177.7975 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 44.1805 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -71.7896 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 166.1567 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -77.0819 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 166.9481 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 44.8943 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) 165.8878 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 49.9178 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -72.136 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) -86.9467 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) 30.9864 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) 148.8488 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 58.7619 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -61.6607 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) 178.5494 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 179.7622 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 59.3396 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -60.4504 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -62.6545 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 176.9229 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 57.133 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) -107.632 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 -1.596724 1.233187 -1.403735 2 6 0 -1.733872 1.214409 -0.325482 3 1 0 -1.366507 2.152204 0.085083 4 1 0 -2.796499 1.123968 -0.101680 5 6 0 -0.981721 0.055508 0.300430 6 6 0 0.510694 0.030258 -0.101828 7 1 0 0.560364 -0.019761 -1.191014 8 6 0 1.305825 -1.117487 0.505773 9 1 0 0.714795 -2.029492 0.420185 10 1 0 1.442497 -0.926387 1.571754 11 6 0 2.658759 -1.304695 -0.166480 12 1 0 3.260499 -0.398955 -0.092933 13 1 0 2.538449 -1.550404 -1.222549 14 1 0 3.216841 -2.113914 0.302843 15 6 0 -1.190801 -0.008043 1.801019 16 1 0 -0.659436 0.817962 2.270864 17 1 0 -0.819860 -0.943539 2.215858 18 1 0 -2.249730 0.078588 2.039317 19 8 0 -1.572893 -1.206858 -0.187509 20 8 0 -1.534861 -1.327933 -1.480748 21 8 0 1.162434 1.221445 0.329300 22 8 0 1.019575 2.237952 -0.659127 23 1 0 1.912910 2.275230 -1.015839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087102 0.000000 3 H 1.764702 1.087649 0.000000 4 H 1.773904 1.089699 1.771165 0.000000 5 C 2.160864 1.516756 2.142561 2.143996 0.000000 6 C 2.753763 2.547609 2.839274 3.483351 1.545882 7 H 2.503629 2.745149 3.171543 3.709892 2.146648 8 C 4.194840 3.920266 4.243727 4.714042 2.578944 9 H 4.394870 4.132177 4.683022 4.748247 2.690676 10 H 4.770132 4.274557 4.424750 4.997342 2.908129 11 C 5.106935 5.066200 5.311892 5.971805 3.914237 12 H 5.289112 5.253643 5.286708 6.245526 4.284588 13 H 4.988072 5.167364 5.537860 6.072091 4.158127 14 H 6.106218 5.998507 6.265322 6.841621 4.725920 15 C 3.460618 2.512235 2.764412 2.734956 1.516417 16 H 3.814917 2.837710 2.656650 3.207748 2.137244 17 H 4.294544 3.456960 3.797716 3.681396 2.166370 18 H 3.689732 2.673663 2.983118 2.444514 2.152233 19 O 2.726461 2.430532 3.376418 2.633881 1.476868 20 O 2.563025 2.799599 3.819886 3.083080 2.322170 21 O 3.258298 2.969408 2.705827 3.983516 2.440828 22 O 2.899830 2.956422 2.500918 4.014241 3.112715 23 H 3.681555 3.860175 3.461465 4.933520 3.877965 6 7 8 9 10 6 C 0.000000 7 H 1.091464 0.000000 8 C 1.522738 2.154020 0.000000 9 H 2.134649 2.580471 1.090135 0.000000 10 H 2.141099 3.038588 1.091565 1.752855 0.000000 11 C 2.529913 2.665331 1.522301 2.156039 2.154963 12 H 2.783115 2.939438 2.166907 3.066358 2.520813 13 H 2.804692 2.501336 2.166536 2.500764 3.065720 14 H 3.476271 3.697831 2.164723 2.506218 2.483677 15 C 2.552916 3.466840 3.023519 3.102298 2.798245 16 H 2.760317 3.764875 3.274715 3.663538 2.819508 17 H 2.844350 3.790140 2.733713 2.599789 2.352323 18 H 3.493820 4.282679 4.052693 3.981708 3.855013 19 O 2.424692 2.639509 2.962371 2.505900 3.502320 20 O 2.816097 2.487013 3.472759 3.027654 4.282951 21 O 1.424628 2.052909 2.349959 3.282870 2.497060 22 O 2.333121 2.364539 3.563412 4.412356 3.894706 23 H 2.800272 2.669653 3.767543 4.693429 4.143341 11 12 13 14 15 11 C 0.000000 12 H 1.089891 0.000000 13 H 1.090931 1.767264 0.000000 14 H 1.089291 1.760576 1.761982 0.000000 15 C 4.513476 4.853240 5.042633 5.109455 0.000000 16 H 4.632141 4.736487 5.295239 5.243522 1.088754 17 H 4.231638 4.719790 4.844499 4.617831 1.088504 18 H 5.556282 5.927660 6.018309 6.140505 1.088863 19 O 4.232835 4.901360 4.253524 4.899464 2.353167 20 O 4.394803 5.077845 4.087544 5.135916 3.553939 21 O 2.977611 2.684372 3.461907 3.917385 3.035673 22 O 3.934460 3.506508 4.120202 4.969115 3.997821 23 H 3.754139 3.133531 3.881945 4.764844 4.772949 16 17 18 19 20 16 H 0.000000 17 H 1.769646 0.000000 18 H 1.768989 1.766476 0.000000 19 O 3.313290 2.532305 2.658803 0.000000 20 O 4.409742 3.784691 3.857486 1.299451 0.000000 21 O 2.692894 3.489376 3.984111 3.694017 4.129287 22 O 3.663372 4.665935 4.757395 4.337053 4.462706 23 H 4.420747 5.317177 5.611308 4.996187 5.008598 21 22 23 21 O 0.000000 22 O 1.425021 0.000000 23 H 1.866300 0.962642 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.594184 1.247353 -1.392646 2 6 0 -1.731392 1.219744 -0.314591 3 1 0 -1.360534 2.152572 0.104069 4 1 0 -2.794347 1.131325 -0.091538 5 6 0 -0.983556 0.052671 0.301226 6 6 0 0.508752 0.025351 -0.101297 7 1 0 0.558226 -0.015414 -1.190877 8 6 0 1.299608 -1.130569 0.496305 9 1 0 0.705186 -2.039591 0.402843 10 1 0 1.437000 -0.949221 1.563897 11 6 0 2.651831 -1.316980 -0.177599 12 1 0 3.256939 -0.414159 -0.096232 13 1 0 2.530598 -1.553080 -1.235753 14 1 0 3.206899 -2.132308 0.284673 15 6 0 -1.192858 -0.023100 1.801217 16 1 0 -0.658417 0.796819 2.278179 17 1 0 -0.825400 -0.963530 2.207920 18 1 0 -2.251455 0.065405 2.040300 19 8 0 -1.579428 -1.203210 -0.197608 20 8 0 -1.541859 -1.313217 -1.491849 21 8 0 1.164926 1.210323 0.340110 22 8 0 1.025844 2.235880 -0.639468 23 1 0 1.919309 2.272921 -0.995879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4709502 1.1069289 0.8764361 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3711415278 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.3551260466 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p01.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) = -537.182429349 A.U. after 1 cycles NFock= 1 Conv=0.34D-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 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.14782215D+03 **** Warning!!: The largest beta MO coefficient is 0.14041203D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.39D+01 1.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.34D+01 4.62D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 9.05D-01 1.69D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.02D-02 2.15D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.70D-04 1.54D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.45D-06 1.58D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.38D-08 8.94D-06. 44 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.34D-10 9.44D-07. 5 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.27D-12 8.97D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.83D-14 1.15D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.37D-15 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 537 with 72 vectors. Isotropic polarizability for W= 0.000000 93.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37003 -19.32458 -19.32058 -19.31970 -10.36261 Alpha occ. eigenvalues -- -10.35083 -10.29386 -10.28637 -10.28068 -10.27857 Alpha occ. eigenvalues -- -1.30558 -1.24733 -1.03699 -0.99001 -0.88845 Alpha occ. eigenvalues -- -0.86941 -0.80361 -0.78715 -0.70943 -0.67316 Alpha occ. eigenvalues -- -0.64465 -0.61964 -0.59898 -0.58612 -0.56618 Alpha occ. eigenvalues -- -0.54529 -0.53853 -0.53034 -0.50281 -0.49330 Alpha occ. eigenvalues -- -0.48518 -0.47452 -0.46421 -0.45086 -0.44207 Alpha occ. eigenvalues -- -0.43850 -0.42015 -0.40001 -0.37942 -0.36293 Alpha occ. eigenvalues -- -0.34926 Alpha virt. eigenvalues -- 0.02797 0.03378 0.03558 0.04391 0.05002 Alpha virt. eigenvalues -- 0.05308 0.05769 0.05920 0.06840 0.07551 Alpha virt. eigenvalues -- 0.07685 0.08113 0.09081 0.09709 0.09850 Alpha virt. eigenvalues -- 0.10580 0.11123 0.11423 0.12220 0.12387 Alpha virt. eigenvalues -- 0.12785 0.13088 0.13313 0.13751 0.14319 Alpha virt. eigenvalues -- 0.14415 0.14813 0.15166 0.15868 0.15954 Alpha virt. eigenvalues -- 0.16719 0.17299 0.17927 0.18434 0.18700 Alpha virt. eigenvalues -- 0.18803 0.19574 0.20032 0.20360 0.20862 Alpha virt. eigenvalues -- 0.21374 0.22167 0.22639 0.22853 0.23283 Alpha virt. eigenvalues -- 0.23524 0.24310 0.24346 0.25462 0.25797 Alpha virt. eigenvalues -- 0.26008 0.26178 0.26964 0.27169 0.27877 Alpha virt. eigenvalues -- 0.28314 0.29069 0.29356 0.29720 0.30150 Alpha virt. eigenvalues -- 0.30645 0.30993 0.31493 0.31587 0.32027 Alpha virt. eigenvalues -- 0.32509 0.33594 0.33818 0.34174 0.34563 Alpha virt. eigenvalues -- 0.35050 0.35757 0.35885 0.36287 0.37195 Alpha virt. eigenvalues -- 0.37285 0.37898 0.38274 0.38589 0.38717 Alpha virt. eigenvalues -- 0.39084 0.39767 0.39938 0.40583 0.40737 Alpha virt. eigenvalues -- 0.41347 0.41448 0.42129 0.42685 0.42852 Alpha virt. eigenvalues -- 0.43411 0.43798 0.44395 0.44570 0.44937 Alpha virt. eigenvalues -- 0.45423 0.46013 0.46277 0.46644 0.47135 Alpha virt. eigenvalues -- 0.47489 0.48148 0.48609 0.48901 0.49089 Alpha virt. eigenvalues -- 0.49786 0.50282 0.50846 0.51191 0.51289 Alpha virt. eigenvalues -- 0.52154 0.52859 0.52959 0.53993 0.54373 Alpha virt. eigenvalues -- 0.54521 0.55277 0.55484 0.56317 0.56845 Alpha virt. eigenvalues -- 0.57420 0.57751 0.57973 0.58214 0.58504 Alpha virt. eigenvalues -- 0.59176 0.59962 0.60427 0.60860 0.62117 Alpha virt. eigenvalues -- 0.62604 0.62998 0.63202 0.64154 0.64822 Alpha virt. eigenvalues -- 0.65733 0.65783 0.67771 0.67898 0.68022 Alpha virt. eigenvalues -- 0.68699 0.69071 0.70881 0.71165 0.71904 Alpha virt. eigenvalues -- 0.72632 0.73077 0.73606 0.74160 0.75092 Alpha virt. eigenvalues -- 0.75713 0.76002 0.76338 0.76898 0.77927 Alpha virt. eigenvalues -- 0.78410 0.78991 0.80004 0.80039 0.80608 Alpha virt. eigenvalues -- 0.81358 0.81900 0.82392 0.82892 0.83350 Alpha virt. eigenvalues -- 0.83977 0.84220 0.84742 0.85562 0.85891 Alpha virt. eigenvalues -- 0.86555 0.87049 0.87436 0.88041 0.88318 Alpha virt. eigenvalues -- 0.89095 0.89664 0.90695 0.90741 0.91627 Alpha virt. eigenvalues -- 0.92211 0.92601 0.92994 0.93586 0.94930 Alpha virt. eigenvalues -- 0.95139 0.95358 0.95890 0.96175 0.96695 Alpha virt. eigenvalues -- 0.97577 0.98332 0.98648 0.98729 0.99830 Alpha virt. eigenvalues -- 1.00574 1.00900 1.01634 1.02056 1.02782 Alpha virt. eigenvalues -- 1.03226 1.03841 1.04711 1.05173 1.05470 Alpha virt. eigenvalues -- 1.06051 1.06911 1.07205 1.07874 1.08586 Alpha virt. eigenvalues -- 1.08712 1.09869 1.10185 1.11156 1.11937 Alpha virt. eigenvalues -- 1.12167 1.13084 1.13402 1.14286 1.14838 Alpha virt. eigenvalues -- 1.14989 1.15246 1.15583 1.17352 1.17954 Alpha virt. eigenvalues -- 1.18534 1.18717 1.19656 1.20618 1.21184 Alpha virt. eigenvalues -- 1.21613 1.22767 1.23092 1.24504 1.25300 Alpha virt. eigenvalues -- 1.25924 1.26370 1.26948 1.27761 1.27974 Alpha virt. eigenvalues -- 1.29264 1.30564 1.31096 1.31916 1.32272 Alpha virt. eigenvalues -- 1.33213 1.33423 1.34227 1.34869 1.35246 Alpha virt. eigenvalues -- 1.36197 1.37074 1.37853 1.38721 1.39150 Alpha virt. eigenvalues -- 1.39683 1.39843 1.41277 1.42106 1.42556 Alpha virt. eigenvalues -- 1.43447 1.44119 1.45089 1.45733 1.46699 Alpha virt. eigenvalues -- 1.47447 1.47853 1.48682 1.48894 1.49264 Alpha virt. eigenvalues -- 1.49783 1.50456 1.51409 1.52061 1.52777 Alpha virt. eigenvalues -- 1.53952 1.54309 1.54742 1.55364 1.56249 Alpha virt. eigenvalues -- 1.56609 1.56814 1.58234 1.58780 1.58999 Alpha virt. eigenvalues -- 1.59775 1.60612 1.60707 1.61587 1.61924 Alpha virt. eigenvalues -- 1.62580 1.63795 1.63910 1.65368 1.65777 Alpha virt. eigenvalues -- 1.65953 1.66310 1.67377 1.67559 1.68442 Alpha virt. eigenvalues -- 1.69762 1.70170 1.70954 1.71461 1.72682 Alpha virt. eigenvalues -- 1.73277 1.73446 1.73940 1.74481 1.75311 Alpha virt. eigenvalues -- 1.75595 1.76564 1.77216 1.78411 1.78809 Alpha virt. eigenvalues -- 1.80067 1.80290 1.81448 1.81852 1.83045 Alpha virt. eigenvalues -- 1.84451 1.85444 1.85757 1.87035 1.87200 Alpha virt. eigenvalues -- 1.87293 1.88337 1.89819 1.90884 1.91131 Alpha virt. eigenvalues -- 1.91569 1.91887 1.93162 1.94184 1.94890 Alpha virt. eigenvalues -- 1.95703 1.96723 1.97378 1.98429 1.99246 Alpha virt. eigenvalues -- 1.99663 2.00265 2.01226 2.01681 2.03695 Alpha virt. eigenvalues -- 2.04330 2.05787 2.06656 2.07225 2.07768 Alpha virt. eigenvalues -- 2.07889 2.09406 2.10132 2.11350 2.12768 Alpha virt. eigenvalues -- 2.13433 2.13677 2.14129 2.15076 2.15999 Alpha virt. eigenvalues -- 2.16961 2.17817 2.19035 2.19724 2.20891 Alpha virt. eigenvalues -- 2.21634 2.21864 2.23037 2.23657 2.24353 Alpha virt. eigenvalues -- 2.24836 2.25114 2.26657 2.27776 2.29038 Alpha virt. eigenvalues -- 2.29681 2.31282 2.32141 2.32829 2.34759 Alpha virt. eigenvalues -- 2.35408 2.36103 2.36355 2.37059 2.38671 Alpha virt. eigenvalues -- 2.39492 2.40691 2.41410 2.43688 2.44888 Alpha virt. eigenvalues -- 2.45600 2.46922 2.48910 2.49963 2.50563 Alpha virt. eigenvalues -- 2.52260 2.52667 2.53585 2.57283 2.58160 Alpha virt. eigenvalues -- 2.59120 2.60804 2.62516 2.64474 2.64539 Alpha virt. eigenvalues -- 2.66588 2.67258 2.69351 2.70847 2.71756 Alpha virt. eigenvalues -- 2.73729 2.75567 2.75837 2.77426 2.77910 Alpha virt. eigenvalues -- 2.81890 2.82917 2.84863 2.87303 2.90325 Alpha virt. eigenvalues -- 2.91904 2.93045 2.94506 2.96394 2.98841 Alpha virt. eigenvalues -- 2.99668 3.00804 3.02682 3.04687 3.05667 Alpha virt. eigenvalues -- 3.08224 3.10764 3.11347 3.14073 3.16683 Alpha virt. eigenvalues -- 3.17589 3.20193 3.21111 3.24108 3.24711 Alpha virt. eigenvalues -- 3.25992 3.27122 3.28870 3.29727 3.32885 Alpha virt. eigenvalues -- 3.34721 3.35929 3.37033 3.37340 3.38755 Alpha virt. eigenvalues -- 3.40476 3.40853 3.42526 3.44261 3.45808 Alpha virt. eigenvalues -- 3.46016 3.47049 3.47487 3.48930 3.49369 Alpha virt. eigenvalues -- 3.51705 3.52487 3.53852 3.54558 3.55464 Alpha virt. eigenvalues -- 3.56732 3.58626 3.59172 3.60279 3.61286 Alpha virt. eigenvalues -- 3.61866 3.63417 3.63844 3.65153 3.65676 Alpha virt. eigenvalues -- 3.66667 3.67975 3.69060 3.69879 3.70757 Alpha virt. eigenvalues -- 3.72576 3.73773 3.74776 3.75795 3.76104 Alpha virt. eigenvalues -- 3.76910 3.77772 3.78148 3.78874 3.79896 Alpha virt. eigenvalues -- 3.81326 3.82617 3.84645 3.84893 3.86829 Alpha virt. eigenvalues -- 3.87657 3.87862 3.88583 3.91444 3.91839 Alpha virt. eigenvalues -- 3.93270 3.94307 3.95179 3.96219 3.96654 Alpha virt. eigenvalues -- 3.98806 4.00468 4.01555 4.03416 4.03918 Alpha virt. eigenvalues -- 4.05329 4.05856 4.06878 4.07309 4.09218 Alpha virt. eigenvalues -- 4.10806 4.11429 4.12181 4.14064 4.14597 Alpha virt. eigenvalues -- 4.16102 4.17145 4.17992 4.18751 4.19347 Alpha virt. eigenvalues -- 4.20303 4.22110 4.23069 4.24392 4.26269 Alpha virt. eigenvalues -- 4.28158 4.29245 4.31239 4.33315 4.34427 Alpha virt. eigenvalues -- 4.36043 4.36209 4.37242 4.37911 4.39852 Alpha virt. eigenvalues -- 4.41947 4.43476 4.44044 4.44914 4.46499 Alpha virt. eigenvalues -- 4.48576 4.49437 4.50163 4.51210 4.53114 Alpha virt. eigenvalues -- 4.54301 4.56442 4.57275 4.57843 4.58195 Alpha virt. eigenvalues -- 4.59203 4.61282 4.61852 4.63058 4.63607 Alpha virt. eigenvalues -- 4.64785 4.66547 4.67263 4.68934 4.71243 Alpha virt. eigenvalues -- 4.71938 4.73730 4.75443 4.76349 4.77891 Alpha virt. eigenvalues -- 4.78820 4.79768 4.82445 4.83727 4.84718 Alpha virt. eigenvalues -- 4.88015 4.88750 4.89822 4.91585 4.92959 Alpha virt. eigenvalues -- 4.93533 4.93898 4.96403 4.97407 5.00101 Alpha virt. eigenvalues -- 5.00759 5.01855 5.03107 5.04810 5.05667 Alpha virt. eigenvalues -- 5.08017 5.08422 5.10289 5.11287 5.12809 Alpha virt. eigenvalues -- 5.13903 5.15167 5.17465 5.17925 5.18119 Alpha virt. eigenvalues -- 5.20901 5.21250 5.23137 5.24657 5.26460 Alpha virt. eigenvalues -- 5.27883 5.28358 5.29517 5.31016 5.32790 Alpha virt. eigenvalues -- 5.33669 5.35805 5.37169 5.38305 5.41124 Alpha virt. eigenvalues -- 5.42242 5.44153 5.46155 5.47603 5.49307 Alpha virt. eigenvalues -- 5.50298 5.52687 5.55851 5.58686 5.60254 Alpha virt. eigenvalues -- 5.60670 5.62126 5.63989 5.68814 5.70247 Alpha virt. eigenvalues -- 5.70667 5.75019 5.78286 5.80677 5.84592 Alpha virt. eigenvalues -- 5.86043 5.87416 5.91018 5.91948 5.94282 Alpha virt. eigenvalues -- 5.96647 5.98552 6.00294 6.01644 6.05262 Alpha virt. eigenvalues -- 6.06559 6.07590 6.08499 6.11060 6.11805 Alpha virt. eigenvalues -- 6.12964 6.22267 6.26018 6.28618 6.31033 Alpha virt. eigenvalues -- 6.33414 6.36983 6.39001 6.41843 6.48291 Alpha virt. eigenvalues -- 6.50973 6.51195 6.54811 6.55148 6.55805 Alpha virt. eigenvalues -- 6.60530 6.61258 6.63897 6.65638 6.68106 Alpha virt. eigenvalues -- 6.69785 6.71124 6.73355 6.75265 6.75841 Alpha virt. eigenvalues -- 6.76072 6.80667 6.84211 6.85229 6.86981 Alpha virt. eigenvalues -- 6.92848 6.94276 6.95818 7.00576 7.02424 Alpha virt. eigenvalues -- 7.03905 7.06075 7.08484 7.12709 7.16851 Alpha virt. eigenvalues -- 7.21478 7.22149 7.23703 7.28366 7.29807 Alpha virt. eigenvalues -- 7.35718 7.37964 7.45955 7.51063 7.55172 Alpha virt. eigenvalues -- 7.66453 7.73629 7.84434 7.87925 8.02591 Alpha virt. eigenvalues -- 8.24530 8.36698 8.42852 13.85569 15.54835 Alpha virt. eigenvalues -- 15.86595 16.19576 17.47012 17.83929 18.19619 Alpha virt. eigenvalues -- 18.31670 18.57262 19.75291 Beta occ. eigenvalues -- -19.36102 -19.32453 -19.32058 -19.30302 -10.36295 Beta occ. eigenvalues -- -10.35059 -10.29387 -10.28638 -10.28068 -10.27839 Beta occ. eigenvalues -- -1.27711 -1.24718 -1.03590 -0.96688 -0.88510 Beta occ. eigenvalues -- -0.85413 -0.80278 -0.78610 -0.70790 -0.66725 Beta occ. eigenvalues -- -0.63890 -0.61588 -0.57750 -0.56919 -0.56291 Beta occ. eigenvalues -- -0.53984 -0.52994 -0.50392 -0.49975 -0.49249 Beta occ. eigenvalues -- -0.48257 -0.46604 -0.46067 -0.44930 -0.44002 Beta occ. eigenvalues -- -0.43525 -0.41840 -0.39553 -0.36752 -0.34174 Beta virt. eigenvalues -- -0.03024 0.02804 0.03378 0.03569 0.04424 Beta virt. eigenvalues -- 0.05010 0.05317 0.05781 0.05941 0.06840 Beta virt. eigenvalues -- 0.07555 0.07704 0.08159 0.09091 0.09719 Beta virt. eigenvalues -- 0.09864 0.10596 0.11165 0.11485 0.12234 Beta virt. eigenvalues -- 0.12421 0.12923 0.13147 0.13340 0.13760 Beta virt. eigenvalues -- 0.14393 0.14439 0.14847 0.15190 0.15892 Beta virt. eigenvalues -- 0.15977 0.16751 0.17354 0.18120 0.18499 Beta virt. eigenvalues -- 0.18713 0.18847 0.19586 0.20088 0.20447 Beta virt. eigenvalues -- 0.20913 0.21668 0.22306 0.22834 0.22973 Beta virt. eigenvalues -- 0.23487 0.23642 0.24321 0.24496 0.25532 Beta virt. eigenvalues -- 0.25866 0.26029 0.26257 0.27063 0.27318 Beta virt. eigenvalues -- 0.27903 0.28503 0.29150 0.29486 0.29829 Beta virt. eigenvalues -- 0.30473 0.30677 0.31052 0.31557 0.31637 Beta virt. eigenvalues -- 0.32123 0.32547 0.33663 0.33844 0.34268 Beta virt. eigenvalues -- 0.34645 0.35094 0.35763 0.35922 0.36298 Beta virt. eigenvalues -- 0.37204 0.37337 0.37929 0.38290 0.38608 Beta virt. eigenvalues -- 0.38755 0.39087 0.39788 0.39953 0.40602 Beta virt. eigenvalues -- 0.40810 0.41363 0.41461 0.42122 0.42782 Beta virt. eigenvalues -- 0.42886 0.43454 0.43818 0.44397 0.44578 Beta virt. eigenvalues -- 0.44961 0.45434 0.46040 0.46289 0.46708 Beta virt. eigenvalues -- 0.47158 0.47496 0.48159 0.48641 0.48943 Beta virt. eigenvalues -- 0.49149 0.49792 0.50284 0.50870 0.51218 Beta virt. eigenvalues -- 0.51320 0.52165 0.52884 0.52984 0.54032 Beta virt. eigenvalues -- 0.54375 0.54544 0.55289 0.55494 0.56339 Beta virt. eigenvalues -- 0.56890 0.57457 0.57806 0.57984 0.58226 Beta virt. eigenvalues -- 0.58525 0.59275 0.60060 0.60445 0.60867 Beta virt. eigenvalues -- 0.62148 0.62644 0.63014 0.63214 0.64175 Beta virt. eigenvalues -- 0.64836 0.65760 0.65907 0.67786 0.67987 Beta virt. eigenvalues -- 0.68039 0.68708 0.69137 0.70917 0.71220 Beta virt. eigenvalues -- 0.71996 0.72778 0.73140 0.73729 0.74224 Beta virt. eigenvalues -- 0.75119 0.75779 0.76073 0.76470 0.76928 Beta virt. eigenvalues -- 0.77964 0.78496 0.79055 0.80044 0.80099 Beta virt. eigenvalues -- 0.80654 0.81408 0.82105 0.82561 0.82903 Beta virt. eigenvalues -- 0.83377 0.83998 0.84289 0.84799 0.85585 Beta virt. eigenvalues -- 0.85939 0.86728 0.87077 0.87492 0.88183 Beta virt. eigenvalues -- 0.88431 0.89131 0.89694 0.90748 0.90843 Beta virt. eigenvalues -- 0.91668 0.92226 0.92650 0.93011 0.93702 Beta virt. eigenvalues -- 0.94953 0.95220 0.95380 0.95964 0.96209 Beta virt. eigenvalues -- 0.96831 0.97676 0.98472 0.98733 0.98776 Beta virt. eigenvalues -- 0.99857 1.00637 1.00941 1.01738 1.02151 Beta virt. eigenvalues -- 1.02801 1.03269 1.03912 1.04791 1.05319 Beta virt. eigenvalues -- 1.05519 1.06095 1.07038 1.07265 1.07897 Beta virt. eigenvalues -- 1.08617 1.08741 1.09919 1.10238 1.11213 Beta virt. eigenvalues -- 1.11988 1.12224 1.13118 1.13427 1.14356 Beta virt. eigenvalues -- 1.14879 1.15054 1.15270 1.15625 1.17380 Beta virt. eigenvalues -- 1.17981 1.18583 1.18795 1.19690 1.20628 Beta virt. eigenvalues -- 1.21209 1.21745 1.22813 1.23182 1.24520 Beta virt. eigenvalues -- 1.25319 1.25945 1.26415 1.27050 1.27773 Beta virt. eigenvalues -- 1.27997 1.29357 1.30590 1.31127 1.31961 Beta virt. eigenvalues -- 1.32305 1.33227 1.33495 1.34284 1.35026 Beta virt. eigenvalues -- 1.35324 1.36227 1.37122 1.37938 1.38832 Beta virt. eigenvalues -- 1.39181 1.39736 1.39925 1.41329 1.42138 Beta virt. eigenvalues -- 1.42603 1.43489 1.44198 1.45160 1.45784 Beta virt. eigenvalues -- 1.46740 1.47506 1.48053 1.48717 1.48967 Beta virt. eigenvalues -- 1.49412 1.49806 1.50562 1.51432 1.52118 Beta virt. eigenvalues -- 1.53125 1.54059 1.54336 1.54909 1.55398 Beta virt. eigenvalues -- 1.56297 1.56616 1.56840 1.58268 1.58803 Beta virt. eigenvalues -- 1.59061 1.59810 1.60658 1.60767 1.61604 Beta virt. eigenvalues -- 1.61958 1.62653 1.63880 1.64077 1.65392 Beta virt. eigenvalues -- 1.65806 1.66109 1.66329 1.67431 1.67598 Beta virt. eigenvalues -- 1.68505 1.69903 1.70256 1.70988 1.71580 Beta virt. eigenvalues -- 1.72869 1.73353 1.73468 1.73978 1.74582 Beta virt. eigenvalues -- 1.75344 1.75614 1.76620 1.77270 1.78511 Beta virt. eigenvalues -- 1.78874 1.80211 1.80334 1.81551 1.81909 Beta virt. eigenvalues -- 1.83103 1.84517 1.85483 1.85808 1.87062 Beta virt. eigenvalues -- 1.87305 1.87330 1.88411 1.89971 1.90979 Beta virt. eigenvalues -- 1.91339 1.91690 1.91950 1.93230 1.94245 Beta virt. eigenvalues -- 1.94969 1.95780 1.96767 1.97510 1.98624 Beta virt. eigenvalues -- 1.99340 1.99768 2.00491 2.01323 2.01850 Beta virt. eigenvalues -- 2.03737 2.04485 2.05876 2.06883 2.07337 Beta virt. eigenvalues -- 2.07964 2.08028 2.09620 2.10393 2.11423 Beta virt. eigenvalues -- 2.12939 2.13652 2.13805 2.14261 2.15150 Beta virt. eigenvalues -- 2.16214 2.17128 2.17985 2.19454 2.19809 Beta virt. eigenvalues -- 2.21340 2.21969 2.22321 2.23262 2.24048 Beta virt. eigenvalues -- 2.24437 2.25162 2.25264 2.27234 2.28136 Beta virt. eigenvalues -- 2.29338 2.29990 2.31446 2.32508 2.33127 Beta virt. eigenvalues -- 2.34857 2.35633 2.36407 2.36594 2.37224 Beta virt. eigenvalues -- 2.38822 2.39637 2.41281 2.41639 2.43985 Beta virt. eigenvalues -- 2.45113 2.45677 2.47148 2.49012 2.50176 Beta virt. eigenvalues -- 2.50870 2.52451 2.53306 2.53828 2.57461 Beta virt. eigenvalues -- 2.58373 2.59447 2.61121 2.62625 2.64638 Beta virt. eigenvalues -- 2.64893 2.66882 2.67756 2.69548 2.71058 Beta virt. eigenvalues -- 2.71878 2.73938 2.75871 2.76029 2.77721 Beta virt. eigenvalues -- 2.78147 2.82037 2.83106 2.85072 2.87412 Beta virt. eigenvalues -- 2.90485 2.91982 2.93267 2.94777 2.96576 Beta virt. eigenvalues -- 2.99014 2.99880 3.01110 3.02867 3.04912 Beta virt. eigenvalues -- 3.06012 3.08540 3.10898 3.11605 3.14260 Beta virt. eigenvalues -- 3.16756 3.17734 3.20506 3.21272 3.24451 Beta virt. eigenvalues -- 3.24789 3.26061 3.27223 3.29026 3.30086 Beta virt. eigenvalues -- 3.33135 3.35105 3.35968 3.37192 3.37560 Beta virt. eigenvalues -- 3.38868 3.40745 3.41085 3.42709 3.44494 Beta virt. eigenvalues -- 3.45904 3.46104 3.47210 3.47532 3.49041 Beta virt. eigenvalues -- 3.49415 3.51865 3.52545 3.53902 3.54633 Beta virt. eigenvalues -- 3.55595 3.56761 3.58703 3.59216 3.60375 Beta virt. eigenvalues -- 3.61325 3.61954 3.63491 3.63914 3.65234 Beta virt. eigenvalues -- 3.65762 3.66701 3.68015 3.69097 3.69923 Beta virt. eigenvalues -- 3.70857 3.72657 3.73843 3.74832 3.75821 Beta virt. eigenvalues -- 3.76166 3.76948 3.77849 3.78228 3.78909 Beta virt. eigenvalues -- 3.80010 3.81357 3.82660 3.84694 3.84932 Beta virt. eigenvalues -- 3.86921 3.87742 3.87930 3.88616 3.91467 Beta virt. eigenvalues -- 3.91878 3.93331 3.94380 3.95289 3.96317 Beta virt. eigenvalues -- 3.96768 3.98876 4.00543 4.01668 4.03479 Beta virt. eigenvalues -- 4.03975 4.05376 4.05890 4.06909 4.07360 Beta virt. eigenvalues -- 4.09263 4.10863 4.11468 4.12233 4.14091 Beta virt. eigenvalues -- 4.14861 4.16174 4.17224 4.18077 4.18790 Beta virt. eigenvalues -- 4.19407 4.20337 4.22175 4.23169 4.24454 Beta virt. eigenvalues -- 4.26344 4.28186 4.29276 4.31268 4.33356 Beta virt. eigenvalues -- 4.34478 4.36114 4.36443 4.37301 4.38019 Beta virt. eigenvalues -- 4.40125 4.42016 4.43610 4.44075 4.45201 Beta virt. eigenvalues -- 4.46643 4.48869 4.49531 4.50311 4.51293 Beta virt. eigenvalues -- 4.53199 4.54722 4.56668 4.57317 4.57890 Beta virt. eigenvalues -- 4.58735 4.59354 4.61512 4.62408 4.63093 Beta virt. eigenvalues -- 4.63787 4.64920 4.66616 4.67351 4.69182 Beta virt. eigenvalues -- 4.71289 4.72163 4.74873 4.75660 4.76664 Beta virt. eigenvalues -- 4.78018 4.78845 4.79935 4.82733 4.84077 Beta virt. eigenvalues -- 4.84989 4.88096 4.89178 4.90389 4.91754 Beta virt. eigenvalues -- 4.93072 4.93939 4.94072 4.96651 4.97562 Beta virt. eigenvalues -- 5.00220 5.00834 5.02026 5.03158 5.04884 Beta virt. eigenvalues -- 5.05781 5.08046 5.08629 5.10313 5.11383 Beta virt. eigenvalues -- 5.12898 5.13976 5.15203 5.17569 5.18010 Beta virt. eigenvalues -- 5.18240 5.20941 5.21370 5.23166 5.24770 Beta virt. eigenvalues -- 5.26491 5.27942 5.28417 5.29544 5.31067 Beta virt. eigenvalues -- 5.32856 5.33724 5.35868 5.37207 5.38358 Beta virt. eigenvalues -- 5.41191 5.42256 5.44194 5.46190 5.47635 Beta virt. eigenvalues -- 5.49361 5.50353 5.52736 5.55913 5.58716 Beta virt. eigenvalues -- 5.60292 5.60768 5.62288 5.64091 5.68895 Beta virt. eigenvalues -- 5.70378 5.70727 5.75252 5.78428 5.80763 Beta virt. eigenvalues -- 5.84800 5.86187 5.87613 5.91629 5.92060 Beta virt. eigenvalues -- 5.94374 5.96844 5.98810 6.00390 6.01964 Beta virt. eigenvalues -- 6.05350 6.07165 6.08761 6.09430 6.11493 Beta virt. eigenvalues -- 6.12487 6.13113 6.22435 6.26995 6.29167 Beta virt. eigenvalues -- 6.33016 6.36331 6.37785 6.41281 6.42330 Beta virt. eigenvalues -- 6.48468 6.51023 6.52362 6.55414 6.56024 Beta virt. eigenvalues -- 6.57658 6.61229 6.61566 6.64182 6.66803 Beta virt. eigenvalues -- 6.69596 6.70679 6.71539 6.74072 6.75515 Beta virt. eigenvalues -- 6.76530 6.77752 6.80814 6.84958 6.90516 Beta virt. eigenvalues -- 6.91159 6.92942 6.94932 6.96656 7.00727 Beta virt. eigenvalues -- 7.03208 7.05746 7.08009 7.10502 7.12858 Beta virt. eigenvalues -- 7.17245 7.23015 7.23787 7.26116 7.29495 Beta virt. eigenvalues -- 7.29987 7.36084 7.40513 7.47176 7.52532 Beta virt. eigenvalues -- 7.56731 7.66555 7.73703 7.85091 7.88415 Beta virt. eigenvalues -- 8.03852 8.24562 8.36715 8.43839 13.88297 Beta virt. eigenvalues -- 15.54992 15.87011 16.20361 17.47014 17.83930 Beta virt. eigenvalues -- 18.19646 18.31704 18.57265 19.75323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.393294 0.434752 -0.000158 -0.024776 -0.126998 -0.022865 2 C 0.434752 7.103959 0.396751 0.492971 -0.663347 -0.036018 3 H -0.000158 0.396751 0.368272 0.004650 -0.015780 -0.041756 4 H -0.024776 0.492971 0.004650 0.469906 -0.079627 -0.012447 5 C -0.126998 -0.663347 -0.015780 -0.079627 8.054226 -0.870452 6 C -0.022865 -0.036018 -0.041756 -0.012447 -0.870452 6.786445 7 H -0.016937 -0.086214 -0.001002 -0.004955 0.002695 0.246093 8 C 0.012492 0.018563 0.009541 -0.002071 -0.111209 -0.381046 9 H 0.000925 0.006122 0.001190 0.000238 -0.018876 -0.010551 10 H 0.000172 0.001200 0.002097 -0.000802 0.053978 -0.093835 11 C -0.000090 -0.002452 0.000571 0.000092 -0.076504 -0.003630 12 H -0.000167 -0.000242 -0.000070 0.000152 0.007361 -0.016735 13 H 0.000125 -0.001720 -0.000230 -0.000002 0.010324 -0.008274 14 H 0.000004 0.001981 0.000245 -0.000007 -0.021517 0.006038 15 C 0.018671 -0.126588 -0.023911 -0.022825 -1.028564 -0.154742 16 H -0.005142 -0.036281 -0.005647 0.005340 -0.034819 -0.009590 17 H 0.002798 0.019650 0.002651 -0.004922 -0.030179 -0.116255 18 H 0.004111 -0.038375 -0.004180 -0.020878 -0.226644 0.047018 19 O 0.017447 0.002498 -0.002549 -0.028050 -0.516917 0.173919 20 O 0.021717 0.000839 -0.005889 0.007252 -0.155773 0.016351 21 O -0.009563 0.007662 0.023710 0.001843 -0.094015 -0.209539 22 O 0.026055 -0.021831 -0.040558 0.000136 0.044455 -0.154319 23 H 0.002310 0.002174 0.004158 -0.000983 -0.015972 0.005452 7 8 9 10 11 12 1 H -0.016937 0.012492 0.000925 0.000172 -0.000090 -0.000167 2 C -0.086214 0.018563 0.006122 0.001200 -0.002452 -0.000242 3 H -0.001002 0.009541 0.001190 0.002097 0.000571 -0.000070 4 H -0.004955 -0.002071 0.000238 -0.000802 0.000092 0.000152 5 C 0.002695 -0.111209 -0.018876 0.053978 -0.076504 0.007361 6 C 0.246093 -0.381046 -0.010551 -0.093835 -0.003630 -0.016735 7 H 0.718433 -0.183472 -0.001430 0.012432 -0.026785 -0.006577 8 C -0.183472 6.492984 0.383758 0.463954 -0.156605 0.001956 9 H -0.001430 0.383758 0.388436 -0.032032 -0.035979 0.001703 10 H 0.012432 0.463954 -0.032032 0.600028 -0.097980 -0.019390 11 C -0.026785 -0.156605 -0.035979 -0.097980 6.279113 0.406008 12 H -0.006577 0.001956 0.001703 -0.019390 0.406008 0.363003 13 H -0.009883 -0.007143 -0.007278 -0.009640 0.395105 0.015930 14 H -0.002818 -0.041989 -0.006466 -0.000261 0.433605 -0.015151 15 C 0.031161 0.004064 -0.009052 -0.053639 0.005130 0.000973 16 H 0.010088 -0.009845 -0.003909 -0.005020 0.001388 0.000216 17 H -0.001369 0.013117 0.008987 -0.022775 -0.000294 0.000463 18 H -0.001571 0.005642 -0.001602 0.000185 -0.000102 -0.000100 19 O -0.013927 0.050615 -0.010308 -0.003734 0.008152 -0.000435 20 O -0.037873 0.009123 0.013053 -0.005366 0.001141 0.000733 21 O -0.142315 0.095168 0.003314 -0.005262 0.002357 -0.002647 22 O 0.023297 0.011683 -0.002918 -0.003434 0.000137 -0.001374 23 H 0.007413 -0.003640 0.000861 -0.002430 0.003983 0.003088 13 14 15 16 17 18 1 H 0.000125 0.000004 0.018671 -0.005142 0.002798 0.004111 2 C -0.001720 0.001981 -0.126588 -0.036281 0.019650 -0.038375 3 H -0.000230 0.000245 -0.023911 -0.005647 0.002651 -0.004180 4 H -0.000002 -0.000007 -0.022825 0.005340 -0.004922 -0.020878 5 C 0.010324 -0.021517 -1.028564 -0.034819 -0.030179 -0.226644 6 C -0.008274 0.006038 -0.154742 -0.009590 -0.116255 0.047018 7 H -0.009883 -0.002818 0.031161 0.010088 -0.001369 -0.001571 8 C -0.007143 -0.041989 0.004064 -0.009845 0.013117 0.005642 9 H -0.007278 -0.006466 -0.009052 -0.003909 0.008987 -0.001602 10 H -0.009640 -0.000261 -0.053639 -0.005020 -0.022775 0.000185 11 C 0.395105 0.433605 0.005130 0.001388 -0.000294 -0.000102 12 H 0.015930 -0.015151 0.000973 0.000216 0.000463 -0.000100 13 H 0.369125 -0.005788 0.001134 0.000134 0.000242 0.000091 14 H -0.005788 0.382664 0.001208 -0.000186 -0.000466 -0.000028 15 C 0.001134 0.001208 7.221981 0.399570 0.393593 0.548897 16 H 0.000134 -0.000186 0.399570 0.385977 -0.025008 -0.000945 17 H 0.000242 -0.000466 0.393593 -0.025008 0.472738 -0.023321 18 H 0.000091 -0.000028 0.548897 -0.000945 -0.023321 0.484465 19 O 0.000318 0.001508 0.075019 -0.001747 0.026460 0.033415 20 O 0.002055 0.000278 0.022386 0.000573 -0.003547 -0.002375 21 O 0.004524 0.002468 0.065982 0.020814 0.011353 0.005619 22 O -0.001725 0.000905 0.002210 0.001004 -0.000521 0.000374 23 H -0.001212 0.000022 0.000209 -0.000610 0.000362 -0.000151 19 20 21 22 23 1 H 0.017447 0.021717 -0.009563 0.026055 0.002310 2 C 0.002498 0.000839 0.007662 -0.021831 0.002174 3 H -0.002549 -0.005889 0.023710 -0.040558 0.004158 4 H -0.028050 0.007252 0.001843 0.000136 -0.000983 5 C -0.516917 -0.155773 -0.094015 0.044455 -0.015972 6 C 0.173919 0.016351 -0.209539 -0.154319 0.005452 7 H -0.013927 -0.037873 -0.142315 0.023297 0.007413 8 C 0.050615 0.009123 0.095168 0.011683 -0.003640 9 H -0.010308 0.013053 0.003314 -0.002918 0.000861 10 H -0.003734 -0.005366 -0.005262 -0.003434 -0.002430 11 C 0.008152 0.001141 0.002357 0.000137 0.003983 12 H -0.000435 0.000733 -0.002647 -0.001374 0.003088 13 H 0.000318 0.002055 0.004524 -0.001725 -0.001212 14 H 0.001508 0.000278 0.002468 0.000905 0.000022 15 C 0.075019 0.022386 0.065982 0.002210 0.000209 16 H -0.001747 0.000573 0.020814 0.001004 -0.000610 17 H 0.026460 -0.003547 0.011353 -0.000521 0.000362 18 H 0.033415 -0.002375 0.005619 0.000374 -0.000151 19 O 8.813970 -0.307903 0.016977 -0.003333 0.000198 20 O -0.307903 8.870390 0.014549 0.002128 -0.000084 21 O 0.016977 0.014549 8.908067 -0.186863 0.018275 22 O -0.003333 0.002128 -0.186863 8.521331 0.095142 23 H 0.000198 -0.000084 0.018275 0.095142 0.753164 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001601 -0.004479 -0.000118 0.000049 -0.008335 0.006648 2 C -0.004479 0.010385 0.003338 -0.000381 -0.006895 0.007622 3 H -0.000118 0.003338 0.000504 -0.003671 0.015296 -0.006240 4 H 0.000049 -0.000381 -0.003671 0.006601 -0.012198 0.000604 5 C -0.008335 -0.006895 0.015296 -0.012198 -0.064162 0.074371 6 C 0.006648 0.007622 -0.006240 0.000604 0.074371 -0.003462 7 H -0.003129 0.001968 0.002789 -0.000802 0.008172 -0.025617 8 C -0.000672 0.002540 0.001124 -0.000155 -0.006411 -0.007433 9 H 0.000116 0.001022 0.000016 -0.000018 0.000742 0.000007 10 H -0.000330 -0.000183 0.000476 -0.000051 -0.007938 -0.001152 11 C 0.000221 0.000447 -0.000222 0.000101 0.005772 -0.004373 12 H 0.000024 0.000060 -0.000018 0.000000 -0.001107 0.002662 13 H 0.000082 0.000007 -0.000069 0.000021 -0.001839 0.002513 14 H 0.000015 0.000050 -0.000002 0.000010 0.002757 -0.003388 15 C 0.004671 -0.001323 -0.008319 0.006474 -0.021073 -0.007912 16 H 0.000372 0.000092 -0.000961 0.000401 -0.003485 -0.001701 17 H 0.000116 0.000654 0.000111 -0.000095 0.004414 -0.000831 18 H 0.000766 0.002045 -0.001517 0.001118 -0.010627 -0.000886 19 O 0.002375 -0.018933 -0.001135 0.002761 0.011769 -0.025739 20 O -0.006002 -0.001046 0.002137 -0.002526 0.014362 0.001981 21 O 0.002222 0.002084 -0.002770 0.000818 -0.001451 0.003565 22 O -0.000170 0.000499 0.000090 0.000005 -0.001577 0.000443 23 H -0.000033 -0.000019 0.000088 -0.000035 -0.000590 0.000379 7 8 9 10 11 12 1 H -0.003129 -0.000672 0.000116 -0.000330 0.000221 0.000024 2 C 0.001968 0.002540 0.001022 -0.000183 0.000447 0.000060 3 H 0.002789 0.001124 0.000016 0.000476 -0.000222 -0.000018 4 H -0.000802 -0.000155 -0.000018 -0.000051 0.000101 0.000000 5 C 0.008172 -0.006411 0.000742 -0.007938 0.005772 -0.001107 6 C -0.025617 -0.007433 0.000007 -0.001152 -0.004373 0.002662 7 H 0.017469 0.011355 -0.003322 0.003659 -0.001586 -0.000738 8 C 0.011355 0.006706 -0.001733 0.005620 -0.000159 -0.003828 9 H -0.003322 -0.001733 0.005507 -0.005931 0.000619 0.000555 10 H 0.003659 0.005620 -0.005931 0.009539 0.000022 -0.001696 11 C -0.001586 -0.000159 0.000619 0.000022 -0.004371 0.001454 12 H -0.000738 -0.003828 0.000555 -0.001696 0.001454 0.001851 13 H 0.000506 -0.001373 0.000064 -0.000053 0.001035 -0.000867 14 H -0.000322 0.002859 0.000351 0.001054 -0.001759 0.000366 15 C -0.004673 -0.002689 0.001021 -0.002313 0.000291 0.000242 16 H -0.000889 0.000469 -0.000054 -0.000094 -0.000018 0.000024 17 H 0.000433 0.000308 -0.000204 0.001777 -0.000319 0.000094 18 H -0.000439 -0.000529 0.000215 -0.000655 0.000150 -0.000019 19 O 0.009181 0.008893 -0.009857 0.005970 -0.001064 -0.000234 20 O -0.006849 -0.005897 0.005043 -0.001323 -0.000786 0.000248 21 O -0.009641 -0.007298 0.002348 -0.004959 0.002348 0.000976 22 O -0.000454 -0.000253 0.000016 -0.000157 0.000204 0.000102 23 H 0.000241 0.000074 0.000014 -0.000061 -0.000002 -0.000037 13 14 15 16 17 18 1 H 0.000082 0.000015 0.004671 0.000372 0.000116 0.000766 2 C 0.000007 0.000050 -0.001323 0.000092 0.000654 0.002045 3 H -0.000069 -0.000002 -0.008319 -0.000961 0.000111 -0.001517 4 H 0.000021 0.000010 0.006474 0.000401 -0.000095 0.001118 5 C -0.001839 0.002757 -0.021073 -0.003485 0.004414 -0.010627 6 C 0.002513 -0.003388 -0.007912 -0.001701 -0.000831 -0.000886 7 H 0.000506 -0.000322 -0.004673 -0.000889 0.000433 -0.000439 8 C -0.001373 0.002859 -0.002689 0.000469 0.000308 -0.000529 9 H 0.000064 0.000351 0.001021 -0.000054 -0.000204 0.000215 10 H -0.000053 0.001054 -0.002313 -0.000094 0.001777 -0.000655 11 C 0.001035 -0.001759 0.000291 -0.000018 -0.000319 0.000150 12 H -0.000867 0.000366 0.000242 0.000024 0.000094 -0.000019 13 H 0.000092 0.000799 0.000312 0.000043 -0.000026 0.000022 14 H 0.000799 -0.002339 -0.000329 -0.000052 -0.000087 0.000011 15 C 0.000312 -0.000329 0.024974 0.002041 -0.003122 0.005985 16 H 0.000043 -0.000052 0.002041 -0.002551 0.001958 0.002324 17 H -0.000026 -0.000087 -0.003122 0.001958 -0.001552 -0.002208 18 H 0.000022 0.000011 0.005985 0.002324 -0.002208 0.002023 19 O -0.000349 -0.000332 0.012601 0.001102 -0.000973 0.003412 20 O 0.000650 -0.000098 -0.002905 0.000032 -0.000245 -0.000219 21 O -0.000243 0.000314 0.002928 0.000675 -0.000871 0.000695 22 O 0.000002 0.000000 0.000149 0.000039 0.000024 -0.000036 23 H -0.000031 0.000027 0.000033 0.000008 0.000007 -0.000004 19 20 21 22 23 1 H 0.002375 -0.006002 0.002222 -0.000170 -0.000033 2 C -0.018933 -0.001046 0.002084 0.000499 -0.000019 3 H -0.001135 0.002137 -0.002770 0.000090 0.000088 4 H 0.002761 -0.002526 0.000818 0.000005 -0.000035 5 C 0.011769 0.014362 -0.001451 -0.001577 -0.000590 6 C -0.025739 0.001981 0.003565 0.000443 0.000379 7 H 0.009181 -0.006849 -0.009641 -0.000454 0.000241 8 C 0.008893 -0.005897 -0.007298 -0.000253 0.000074 9 H -0.009857 0.005043 0.002348 0.000016 0.000014 10 H 0.005970 -0.001323 -0.004959 -0.000157 -0.000061 11 C -0.001064 -0.000786 0.002348 0.000204 -0.000002 12 H -0.000234 0.000248 0.000976 0.000102 -0.000037 13 H -0.000349 0.000650 -0.000243 0.000002 -0.000031 14 H -0.000332 -0.000098 0.000314 0.000000 0.000027 15 C 0.012601 -0.002905 0.002928 0.000149 0.000033 16 H 0.001102 0.000032 0.000675 0.000039 0.000008 17 H -0.000973 -0.000245 -0.000871 0.000024 0.000007 18 H 0.003412 -0.000219 0.000695 -0.000036 -0.000004 19 O 0.473075 -0.177491 -0.003938 -0.000130 0.000053 20 O -0.177491 0.883750 0.002508 0.000083 -0.000029 21 O -0.003938 0.002508 0.011579 0.000598 -0.000151 22 O -0.000130 0.000083 0.000598 0.000438 -0.000034 23 H 0.000053 -0.000029 -0.000151 -0.000034 0.000187 Mulliken charges and spin densities: 1 2 1 H 0.271826 -0.003989 2 C -1.476053 -0.000442 3 H 0.327896 0.000926 4 H 0.219765 -0.000969 5 C 1.914154 -0.010031 6 C 0.860739 0.012061 7 H 0.485516 -0.002689 8 C -0.675641 0.001517 9 H 0.331817 -0.003462 10 H 0.221556 0.001221 11 C -1.136357 -0.001992 12 H 0.261305 0.000113 13 H 0.253788 0.001297 14 H 0.263749 -0.000093 15 C -1.372867 0.007066 16 H 0.313644 -0.000223 17 H 0.276243 -0.000641 18 H 0.190455 0.001628 19 O -0.331591 0.291019 20 O -0.463758 0.705381 21 O -0.552478 0.002337 22 O -0.311980 -0.000120 23 H 0.128272 0.000087 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.656565 -0.004475 5 C 1.914154 -0.010031 6 C 1.346255 0.009372 8 C -0.122268 -0.000724 11 C -0.357515 -0.000675 15 C -0.592526 0.007830 19 O -0.331591 0.291019 20 O -0.463758 0.705381 21 O -0.552478 0.002337 22 O -0.183708 -0.000034 APT charges: 1 1 H 0.021090 2 C -0.045752 3 H 0.038092 4 H -0.005651 5 C 0.381419 6 C 0.359753 7 H -0.013513 8 C 0.039534 9 H -0.002500 10 H -0.011977 11 C 0.059795 12 H -0.008559 13 H -0.014457 14 H -0.021376 15 C -0.027659 16 H 0.029012 17 H 0.011360 18 H 0.002952 19 O -0.301293 20 O -0.133094 21 O -0.304718 22 O -0.294945 23 H 0.242490 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.007778 5 C 0.381419 6 C 0.346241 8 C 0.025057 11 C 0.015402 15 C 0.015664 19 O -0.301293 20 O -0.133094 21 O -0.304718 22 O -0.052455 Electronic spatial extent (au): = 1546.3347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7936 Y= 0.7533 Z= 0.8595 Tot= 2.1268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6173 YY= -64.3029 ZZ= -61.2377 XY= -2.5571 XZ= -5.4629 YZ= -4.2849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7686 YY= -2.9169 ZZ= 0.1483 XY= -2.5571 XZ= -5.4629 YZ= -4.2849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7894 YYY= 4.9272 ZZZ= -4.1923 XYY= 11.5380 XXY= 16.2315 XXZ= -3.4807 XZZ= 4.3771 YZZ= 6.2922 YYZ= -2.6457 XYZ= -3.4108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -942.4108 YYYY= -633.6020 ZZZZ= -365.7835 XXXY= 41.9400 XXXZ= -11.9367 YYYX= 33.5587 YYYZ= -13.6686 ZZZX= -1.6604 ZZZY= -5.5842 XXYY= -250.2984 XXZZ= -220.6836 YYZZ= -163.1177 XXYZ= -21.8452 YYXZ= -15.6438 ZZXY= 9.5284 N-N= 6.153551260466D+02 E-N=-2.488615187360D+03 KE= 5.340836646175D+02 Exact polarizability: 96.027 -1.820 94.254 -0.958 -0.582 91.452 Approx polarizability: 94.349 1.824 100.526 0.325 -0.708 105.543 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.47161 -0.16828 -0.15731 2 C(13) 0.00245 2.75473 0.98296 0.91888 3 H(1) -0.00040 -1.77479 -0.63329 -0.59201 4 H(1) -0.00026 -1.16772 -0.41667 -0.38951 5 C(13) -0.00945 -10.62604 -3.79164 -3.54447 6 C(13) 0.00288 3.24328 1.15728 1.08184 7 H(1) 0.00013 0.58440 0.20853 0.19494 8 C(13) -0.00043 -0.48791 -0.17410 -0.16275 9 H(1) 0.00002 0.08824 0.03149 0.02943 10 H(1) 0.00008 0.37522 0.13389 0.12516 11 C(13) -0.00004 -0.05028 -0.01794 -0.01677 12 H(1) 0.00007 0.30363 0.10834 0.10128 13 H(1) 0.00001 0.02829 0.01009 0.00944 14 H(1) 0.00004 0.18009 0.06426 0.06007 15 C(13) -0.00101 -1.13862 -0.40629 -0.37980 16 H(1) -0.00045 -1.99835 -0.71306 -0.66658 17 H(1) -0.00013 -0.59181 -0.21117 -0.19741 18 H(1) -0.00007 -0.31879 -0.11375 -0.10634 19 O(17) 0.04009 -24.30453 -8.67246 -8.10712 20 O(17) 0.03980 -24.12546 -8.60856 -8.04739 21 O(17) 0.00056 -0.33793 -0.12058 -0.11272 22 O(17) 0.00029 -0.17824 -0.06360 -0.05946 23 H(1) 0.00003 0.12040 0.04296 0.04016 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.008244 0.013963 -0.005720 2 Atom -0.012791 0.017418 -0.004627 3 Atom -0.003290 0.005348 -0.002058 4 Atom -0.002124 0.006536 -0.004412 5 Atom -0.005161 0.006268 -0.001106 6 Atom 0.015864 -0.011978 -0.003886 7 Atom 0.007666 -0.001991 -0.005675 8 Atom 0.005220 -0.003103 -0.002117 9 Atom 0.007584 -0.005359 -0.002225 10 Atom 0.001866 -0.002420 0.000553 11 Atom 0.003390 -0.001803 -0.001587 12 Atom 0.002181 -0.001105 -0.001076 13 Atom 0.004135 -0.002120 -0.002015 14 Atom 0.001956 -0.001067 -0.000889 15 Atom -0.003859 -0.001880 0.005740 16 Atom -0.001981 -0.000298 0.002279 17 Atom -0.003788 -0.004595 0.008383 18 Atom -0.003697 -0.001940 0.005637 19 Atom 1.157145 -0.306074 -0.851071 20 Atom 2.107827 -0.607599 -1.500229 21 Atom 0.011001 -0.005207 -0.005794 22 Atom -0.000033 0.001384 -0.001351 23 Atom 0.000458 0.000674 -0.001133 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000402 -0.000304 -0.001140 2 Atom -0.005688 0.004073 -0.006426 3 Atom 0.000939 0.000716 0.002604 4 Atom -0.006161 -0.001889 0.003666 5 Atom 0.005921 0.004329 0.009709 6 Atom 0.007606 -0.011566 0.004119 7 Atom 0.011241 0.000615 0.000240 8 Atom 0.000860 0.004535 0.000668 9 Atom -0.004944 0.006997 -0.002421 10 Atom 0.000438 0.003486 0.000236 11 Atom -0.000140 0.000981 0.000097 12 Atom 0.000577 0.000615 0.000123 13 Atom -0.000418 -0.000196 0.000072 14 Atom -0.000601 0.000856 -0.000158 15 Atom 0.000516 0.002460 0.005705 16 Atom 0.000780 0.001355 0.003187 17 Atom 0.000281 0.003091 0.001620 18 Atom -0.001085 -0.002180 0.004666 19 Atom -0.961082 0.148149 -0.046700 20 Atom -1.763945 0.256009 -0.132023 21 Atom -0.003324 -0.006206 0.000658 22 Atom 0.003149 -0.000361 0.000131 23 Atom 0.001739 -0.000005 -0.000056 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0083 -4.419 -1.577 -1.474 0.9936 -0.0122 0.1124 1 H(1) Bbb -0.0058 -3.070 -1.095 -1.024 -0.1115 0.0596 0.9920 Bcc 0.0140 7.489 2.672 2.498 0.0188 0.9981 -0.0579 Baa -0.0148 -1.982 -0.707 -0.661 0.9440 0.1043 -0.3130 2 C(13) Bbb -0.0057 -0.763 -0.272 -0.254 0.2664 0.3186 0.9097 Bcc 0.0205 2.745 0.979 0.916 -0.1946 0.9421 -0.2730 Baa -0.0036 -1.937 -0.691 -0.646 0.8777 0.0466 -0.4770 3 H(1) Bbb -0.0027 -1.425 -0.509 -0.475 0.4652 -0.3222 0.8245 Bcc 0.0063 3.362 1.200 1.121 0.1153 0.9455 0.3044 Baa -0.0055 -2.949 -1.052 -0.984 0.0641 -0.2601 0.9635 4 H(1) Bbb -0.0053 -2.840 -1.014 -0.947 0.8933 0.4453 0.0607 Bcc 0.0109 5.789 2.066 1.931 -0.4448 0.8568 0.2609 Baa -0.0080 -1.070 -0.382 -0.357 -0.6227 -0.2473 0.7424 5 C(13) Bbb -0.0076 -1.018 -0.363 -0.340 0.7078 -0.5825 0.3996 Bcc 0.0156 2.088 0.745 0.697 0.3336 0.7743 0.5377 Baa -0.0181 -2.426 -0.866 -0.809 -0.3504 0.7836 -0.5131 6 C(13) Bbb -0.0039 -0.530 -0.189 -0.177 0.2181 0.6010 0.7689 Bcc 0.0220 2.955 1.055 0.986 0.9108 0.1575 -0.3815 Baa -0.0094 -5.016 -1.790 -1.673 -0.5506 0.8340 0.0372 7 H(1) Bbb -0.0057 -3.036 -1.083 -1.013 -0.0054 -0.0482 0.9988 Bcc 0.0151 8.052 2.873 2.686 0.8348 0.5497 0.0311 Baa -0.0043 -0.581 -0.207 -0.194 -0.4053 -0.2016 0.8917 8 C(13) Bbb -0.0032 -0.424 -0.151 -0.142 -0.1759 0.9744 0.1403 Bcc 0.0075 1.005 0.359 0.335 0.8971 0.0999 0.4304 Baa -0.0070 -3.752 -1.339 -1.252 0.3049 0.9517 0.0356 9 H(1) Bbb -0.0059 -3.122 -1.114 -1.041 -0.4291 0.1039 0.8973 Bcc 0.0129 6.875 2.453 2.293 0.8503 -0.2888 0.4400 Baa -0.0025 -1.338 -0.478 -0.446 -0.3614 0.8663 0.3448 10 H(1) Bbb -0.0023 -1.217 -0.434 -0.406 -0.5279 -0.4949 0.6903 Bcc 0.0048 2.556 0.912 0.852 0.7686 0.0675 0.6361 Baa -0.0019 -0.257 -0.092 -0.086 0.1390 0.7525 -0.6437 11 C(13) Bbb -0.0017 -0.224 -0.080 -0.075 -0.1258 0.6582 0.7423 Bcc 0.0036 0.480 0.171 0.160 0.9823 -0.0222 0.1862 Baa -0.0012 -0.648 -0.231 -0.216 -0.0390 0.8269 -0.5610 12 H(1) Bbb -0.0012 -0.628 -0.224 -0.210 -0.2404 0.5371 0.8085 Bcc 0.0024 1.277 0.456 0.426 0.9699 0.1664 0.1779 Baa -0.0022 -1.158 -0.413 -0.386 0.0502 0.9287 -0.3675 13 H(1) Bbb -0.0020 -1.066 -0.381 -0.356 0.0546 0.3649 0.9295 Bcc 0.0042 2.225 0.794 0.742 0.9972 -0.0667 -0.0324 Baa -0.0012 -0.631 -0.225 -0.210 0.2104 0.9737 -0.0880 14 H(1) Bbb -0.0011 -0.600 -0.214 -0.200 -0.2399 0.1386 0.9608 Bcc 0.0023 1.231 0.439 0.411 0.9477 -0.1810 0.2627 Baa -0.0054 -0.722 -0.258 -0.241 0.5342 0.6983 -0.4765 15 C(13) Bbb -0.0039 -0.518 -0.185 -0.173 0.8256 -0.5521 0.1166 Bcc 0.0092 1.239 0.442 0.413 0.1817 0.4557 0.8714 Baa -0.0025 -1.341 -0.479 -0.447 0.5142 0.6400 -0.5710 16 H(1) Bbb -0.0023 -1.213 -0.433 -0.405 0.8278 -0.5446 0.1350 Bcc 0.0048 2.554 0.912 0.852 0.2246 0.5420 0.8098 Baa -0.0048 -2.574 -0.919 -0.859 0.2943 0.9378 -0.1839 17 H(1) Bbb -0.0045 -2.397 -0.855 -0.799 0.9275 -0.3267 -0.1815 Bcc 0.0093 4.971 1.774 1.658 0.2303 0.1172 0.9660 Baa -0.0042 -2.251 -0.803 -0.751 0.7902 0.6028 -0.1107 18 H(1) Bbb -0.0041 -2.204 -0.787 -0.735 -0.5800 0.6771 -0.4529 Bcc 0.0084 4.456 1.590 1.486 -0.1981 0.4220 0.8847 Baa -0.8672 62.753 22.392 20.932 -0.1731 -0.2165 0.9608 19 O(17) Bbb -0.7756 56.122 20.026 18.720 0.4120 0.8702 0.2703 Bcc 1.6428 -118.875 -42.418 -39.652 0.8946 -0.4426 0.0614 Baa -1.5193 109.939 39.229 36.672 -0.0027 0.1382 0.9904 20 O(17) Bbb -1.4752 106.743 38.088 35.606 0.4454 0.8869 -0.1225 Bcc 2.9945 -216.682 -77.317 -72.277 0.8953 -0.4408 0.0639 Baa -0.0079 0.573 0.204 0.191 0.3358 0.1876 0.9231 21 O(17) Bbb -0.0057 0.414 0.148 0.138 0.1050 0.9664 -0.2346 Bcc 0.0136 -0.987 -0.352 -0.329 0.9361 -0.1757 -0.3048 Baa -0.0027 0.192 0.069 0.064 0.7551 -0.5976 0.2695 22 O(17) Bbb -0.0013 0.091 0.032 0.030 -0.1962 0.1863 0.9627 Bcc 0.0039 -0.283 -0.101 -0.094 0.6255 0.7798 -0.0234 Baa -0.0012 -0.638 -0.228 -0.213 0.6321 -0.6027 -0.4870 23 H(1) Bbb -0.0011 -0.594 -0.212 -0.198 0.3627 -0.3252 0.8733 Bcc 0.0023 1.232 0.440 0.411 0.6847 0.7287 -0.0130 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.5228 -3.9628 0.0010 0.0011 0.0011 4.0162 Low frequencies --- 57.5684 88.1864 102.5634 Diagonal vibrational polarizability: 17.4419391 41.7271091 33.2740643 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 -- 57.5665 88.1839 102.5614 Red. masses -- 4.8230 2.4691 5.3181 Frc consts -- 0.0094 0.0113 0.0330 IR Inten -- 2.6010 0.5291 2.0270 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.15 0.18 -0.01 -0.05 -0.04 0.12 0.04 -0.07 2 6 0.03 0.04 0.18 0.01 -0.01 -0.04 0.03 -0.03 -0.08 3 1 0.06 -0.02 0.27 0.05 -0.01 -0.08 -0.09 -0.02 0.00 4 1 0.03 0.04 0.19 0.01 0.04 -0.02 0.02 -0.15 -0.17 5 6 0.01 -0.05 0.04 -0.02 -0.01 -0.01 0.07 0.00 -0.06 6 6 0.00 -0.04 0.03 -0.02 -0.02 -0.03 0.07 -0.04 -0.06 7 1 -0.02 -0.13 0.03 -0.03 0.04 -0.04 0.08 -0.09 -0.07 8 6 0.04 0.04 0.11 -0.02 -0.06 -0.12 0.03 -0.03 0.02 9 1 0.09 0.00 0.11 0.07 -0.09 -0.38 0.02 -0.02 -0.02 10 1 -0.02 0.08 0.11 -0.19 -0.26 -0.06 -0.07 -0.01 0.03 11 6 0.08 0.08 0.19 0.11 0.19 0.06 0.09 -0.09 0.17 12 1 0.04 0.11 0.20 0.05 0.20 0.41 0.13 -0.12 0.24 13 1 0.16 0.04 0.19 0.31 0.47 -0.03 0.21 -0.08 0.15 14 1 0.10 0.12 0.24 0.07 0.09 -0.07 -0.01 -0.12 0.23 15 6 0.01 -0.20 0.04 0.01 0.04 -0.01 0.10 0.07 -0.05 16 1 0.06 -0.28 0.13 0.05 0.03 -0.04 0.22 0.01 -0.09 17 1 -0.05 -0.27 -0.07 -0.03 0.03 0.00 -0.01 0.03 -0.04 18 1 0.01 -0.15 0.05 0.01 0.09 0.01 0.12 0.21 -0.03 19 8 -0.01 0.01 -0.08 -0.05 -0.01 0.04 0.07 -0.02 0.00 20 8 -0.11 0.19 -0.10 -0.13 -0.04 0.04 -0.26 0.08 -0.02 21 8 -0.03 0.03 -0.10 -0.02 -0.04 0.03 0.14 -0.07 -0.08 22 8 0.00 -0.11 -0.24 0.12 -0.04 0.02 -0.28 0.10 0.15 23 1 0.01 -0.16 -0.22 0.15 -0.08 0.10 -0.39 0.27 -0.11 4 5 6 A A A Frequencies -- 131.5819 194.4760 202.2894 Red. masses -- 3.7385 1.8516 1.9024 Frc consts -- 0.0381 0.0413 0.0459 IR Inten -- 2.1184 0.5026 2.2601 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.13 0.09 0.19 0.10 -0.01 -0.18 -0.01 0.02 2 6 -0.01 0.09 0.10 0.10 0.06 -0.02 -0.06 0.00 0.04 3 1 0.02 0.07 0.12 0.09 0.02 0.05 0.01 0.00 -0.02 4 1 0.00 0.09 0.14 0.07 0.08 -0.12 -0.03 0.03 0.16 5 6 -0.01 0.04 0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.04 6 6 -0.03 -0.02 -0.06 0.00 -0.07 0.01 -0.01 0.03 -0.08 7 1 -0.07 -0.04 -0.06 0.01 -0.09 0.01 0.02 0.07 -0.08 8 6 -0.08 -0.08 -0.08 0.06 -0.02 0.03 -0.04 0.04 -0.03 9 1 -0.07 -0.06 -0.28 0.12 -0.07 0.09 -0.06 0.04 0.01 10 1 -0.22 -0.21 -0.04 0.09 0.04 0.01 -0.09 0.11 -0.03 11 6 0.02 0.00 0.10 0.04 0.10 -0.05 -0.01 -0.04 0.08 12 1 0.07 -0.07 0.44 -0.21 0.30 -0.44 -0.10 0.05 -0.19 13 1 0.18 0.28 0.01 -0.01 -0.32 0.05 0.06 -0.40 0.15 14 1 -0.14 -0.17 -0.02 0.33 0.43 0.18 0.06 0.17 0.38 15 6 0.06 0.00 0.02 -0.03 0.02 -0.01 0.13 -0.05 -0.02 16 1 0.18 -0.08 0.03 0.04 -0.02 -0.01 0.39 -0.22 -0.02 17 1 -0.04 -0.06 -0.03 -0.11 -0.01 -0.01 -0.06 -0.17 -0.14 18 1 0.08 0.13 0.09 -0.02 0.11 -0.02 0.18 0.19 0.11 19 8 -0.12 0.10 -0.01 -0.11 0.05 0.00 -0.05 0.00 -0.01 20 8 0.27 -0.06 0.02 0.01 -0.02 0.01 -0.02 -0.08 0.00 21 8 0.05 -0.06 -0.09 0.00 -0.07 0.01 -0.04 0.03 0.00 22 8 -0.15 0.00 -0.01 -0.06 -0.05 0.04 0.09 0.07 0.03 23 1 -0.23 0.00 -0.21 -0.09 -0.05 -0.02 0.15 0.14 0.20 7 8 9 A A A Frequencies -- 223.0079 231.1387 249.7271 Red. masses -- 1.2381 1.3371 2.4173 Frc consts -- 0.0363 0.0421 0.0888 IR Inten -- 14.9791 51.3581 17.5694 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.10 -0.01 0.01 0.01 0.01 -0.14 -0.12 -0.01 2 6 0.06 0.01 -0.03 0.06 0.04 0.01 -0.10 -0.07 -0.01 3 1 -0.05 -0.01 0.11 0.15 0.02 -0.02 -0.15 -0.02 -0.06 4 1 0.03 -0.06 -0.21 0.07 0.12 0.07 -0.08 -0.14 0.04 5 6 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.03 6 6 0.01 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.02 0.01 7 1 0.03 0.00 0.03 0.04 0.01 -0.02 -0.03 0.01 0.01 8 6 0.02 0.00 0.02 0.03 0.00 -0.01 -0.05 -0.08 -0.05 9 1 0.01 0.01 0.03 0.02 0.00 0.00 -0.04 -0.07 -0.16 10 1 0.04 -0.01 0.02 0.03 0.01 -0.01 -0.11 -0.17 -0.02 11 6 -0.01 -0.01 -0.04 0.04 -0.05 0.01 -0.01 0.02 0.01 12 1 0.08 -0.08 0.10 0.09 -0.08 0.05 -0.18 0.15 -0.16 13 1 -0.06 0.18 -0.08 0.06 -0.01 0.00 0.05 -0.21 0.06 14 1 -0.08 -0.14 -0.19 -0.02 -0.09 0.01 0.13 0.22 0.19 15 6 0.01 0.00 0.00 0.01 -0.02 -0.01 0.05 0.12 0.04 16 1 0.38 -0.26 0.04 -0.27 0.17 -0.03 0.09 0.16 -0.07 17 1 -0.37 -0.18 -0.08 0.28 0.11 0.04 0.06 0.16 0.12 18 1 0.06 0.44 0.06 -0.03 -0.35 -0.06 0.06 0.17 0.09 19 8 0.00 0.00 0.01 -0.06 0.03 0.00 0.10 -0.02 0.00 20 8 0.00 -0.01 0.01 -0.02 -0.04 0.01 0.08 0.16 -0.02 21 8 -0.06 0.03 0.03 -0.05 0.02 0.01 -0.02 -0.05 0.02 22 8 -0.03 -0.03 -0.04 -0.04 -0.01 -0.04 -0.04 -0.10 -0.05 23 1 0.08 0.23 0.28 0.16 0.51 0.54 0.15 0.37 0.46 10 11 12 A A A Frequencies -- 277.5516 288.2774 308.0119 Red. masses -- 1.7191 1.6738 1.8343 Frc consts -- 0.0780 0.0820 0.1025 IR Inten -- 7.8899 16.8642 4.9158 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.34 -0.09 -0.33 -0.28 -0.06 0.11 0.23 0.06 2 6 0.00 -0.03 -0.04 -0.02 0.00 -0.01 -0.09 -0.02 0.02 3 1 0.27 0.02 -0.40 0.23 0.04 -0.33 -0.35 -0.03 0.29 4 1 0.06 0.19 0.31 0.03 0.21 0.32 -0.12 -0.27 -0.21 5 6 0.00 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.01 -0.03 6 6 0.01 -0.03 0.02 0.00 0.00 0.01 -0.02 -0.04 -0.02 7 1 0.07 -0.03 0.03 -0.03 -0.07 0.01 0.02 -0.10 -0.02 8 6 0.05 0.01 0.06 0.00 0.03 0.06 0.01 0.05 0.11 9 1 0.06 -0.01 0.15 0.01 0.01 0.12 0.05 0.01 0.30 10 1 0.11 0.08 0.04 0.03 0.09 0.04 0.11 0.24 0.06 11 6 0.01 0.00 -0.01 -0.04 0.07 -0.02 -0.04 0.07 0.00 12 1 0.08 -0.06 0.08 -0.04 0.06 0.02 0.01 0.02 0.11 13 1 -0.05 0.15 -0.04 -0.11 0.16 -0.03 -0.14 0.27 -0.04 14 1 -0.03 -0.11 -0.15 -0.01 0.03 -0.12 -0.06 -0.05 -0.20 15 6 0.12 0.04 0.00 -0.08 -0.04 0.00 0.10 0.04 -0.02 16 1 0.20 0.06 -0.11 0.04 -0.17 0.10 0.04 0.14 -0.13 17 1 0.15 0.06 0.01 -0.25 -0.14 -0.06 0.27 0.12 0.02 18 1 0.15 0.08 0.11 -0.07 0.11 -0.02 0.11 -0.09 0.08 19 8 -0.07 0.02 -0.04 0.01 0.00 0.00 -0.07 0.01 -0.03 20 8 0.01 0.05 -0.04 -0.01 -0.02 0.00 0.00 -0.02 -0.03 21 8 -0.09 0.01 0.07 0.14 -0.06 -0.07 0.05 -0.08 -0.03 22 8 -0.04 -0.04 0.02 0.01 0.01 0.01 0.05 -0.02 0.03 23 1 -0.10 -0.25 -0.15 0.09 0.37 0.26 0.10 0.11 0.17 13 14 15 A A A Frequencies -- 338.4523 361.3296 387.5849 Red. masses -- 3.4114 2.6412 3.9941 Frc consts -- 0.2302 0.2032 0.3535 IR Inten -- 1.4634 1.8551 1.4641 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.13 0.00 -0.30 0.32 0.16 -0.26 0.05 -0.06 2 6 -0.15 -0.10 0.00 -0.05 0.11 0.19 -0.18 0.05 -0.05 3 1 -0.31 -0.03 -0.03 0.11 0.00 0.29 -0.39 0.15 -0.09 4 1 -0.14 -0.28 -0.02 0.00 0.16 0.44 -0.15 -0.21 0.01 5 6 -0.04 -0.02 0.04 -0.01 0.00 -0.06 0.04 0.15 -0.07 6 6 0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.11 0.08 0.11 7 1 -0.03 0.01 -0.01 0.05 0.01 -0.01 0.23 0.14 0.11 8 6 0.18 0.03 -0.05 0.06 0.00 0.00 0.02 -0.05 0.01 9 1 0.19 0.00 0.05 0.07 -0.01 0.05 -0.02 0.00 -0.16 10 1 0.21 0.09 -0.06 0.07 0.04 -0.01 0.02 -0.25 0.05 11 6 0.21 -0.12 -0.02 0.06 -0.02 -0.02 0.02 -0.01 -0.02 12 1 0.33 -0.20 -0.03 0.09 -0.05 -0.01 -0.03 0.03 -0.08 13 1 0.25 -0.17 -0.01 0.04 -0.01 -0.02 0.00 -0.05 -0.01 14 1 0.07 -0.17 0.06 0.03 -0.05 -0.03 0.09 0.04 -0.01 15 6 -0.14 0.04 0.04 -0.08 0.16 -0.06 0.04 -0.09 -0.09 16 1 -0.04 -0.04 0.06 0.00 0.17 -0.17 0.02 -0.19 0.11 17 1 -0.32 -0.02 0.08 -0.22 0.18 0.11 0.07 -0.18 -0.33 18 1 -0.14 0.22 -0.04 -0.08 0.35 -0.13 0.04 -0.20 -0.06 19 8 -0.17 0.06 0.01 0.09 -0.06 -0.06 0.00 0.14 0.00 20 8 0.03 0.08 0.02 -0.04 -0.11 -0.06 -0.06 -0.10 0.02 21 8 0.02 0.01 -0.03 -0.02 -0.01 0.04 0.11 0.06 0.15 22 8 0.05 0.04 0.00 -0.01 -0.05 0.01 -0.07 -0.17 -0.06 23 1 0.06 0.03 0.02 -0.01 -0.06 0.01 -0.07 -0.03 -0.04 16 17 18 A A A Frequencies -- 445.1004 518.9095 548.7170 Red. masses -- 4.0504 3.1330 3.5975 Frc consts -- 0.4728 0.4970 0.6382 IR Inten -- 1.3251 9.6331 1.2798 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.17 -0.07 0.23 -0.04 -0.04 0.03 -0.12 0.07 2 6 -0.06 0.13 -0.06 0.00 0.08 -0.07 0.10 -0.16 0.08 3 1 -0.02 0.11 -0.04 0.06 0.08 -0.11 0.07 -0.15 0.09 4 1 -0.05 0.16 -0.02 -0.05 0.26 -0.27 0.12 -0.23 0.14 5 6 -0.04 0.08 -0.07 -0.13 0.05 0.10 0.13 -0.08 -0.02 6 6 -0.08 -0.05 -0.15 -0.10 0.10 0.04 0.06 0.10 -0.12 7 1 -0.08 -0.03 -0.15 -0.23 0.19 0.04 0.09 0.29 -0.12 8 6 0.04 0.09 -0.03 0.01 0.15 -0.10 -0.07 0.21 -0.11 9 1 0.13 0.00 0.30 0.04 0.12 0.01 -0.11 0.22 0.04 10 1 0.11 0.42 -0.09 0.07 0.20 -0.12 -0.12 0.39 -0.14 11 6 0.06 -0.02 0.00 0.07 -0.02 0.00 -0.08 0.04 0.02 12 1 0.18 -0.10 0.07 0.23 -0.13 0.00 0.04 -0.04 0.03 13 1 0.11 0.01 -0.01 0.20 -0.14 0.01 -0.01 -0.01 0.03 14 1 -0.08 -0.10 0.03 -0.16 -0.07 0.19 -0.25 0.00 0.14 15 6 -0.01 -0.09 -0.10 0.03 0.00 0.17 -0.03 0.02 -0.06 16 1 -0.05 -0.19 0.11 0.12 0.02 0.05 -0.11 0.05 -0.02 17 1 -0.02 -0.19 -0.31 0.18 0.03 0.08 -0.20 0.03 0.13 18 1 -0.03 -0.19 -0.12 0.08 -0.04 0.42 -0.08 0.11 -0.31 19 8 0.16 0.04 0.13 0.02 -0.07 -0.08 -0.07 0.03 0.02 20 8 0.05 0.09 0.14 -0.02 -0.07 -0.09 0.01 0.03 0.03 21 8 -0.15 -0.14 -0.01 0.08 -0.04 0.04 0.07 -0.02 0.09 22 8 0.00 -0.10 0.07 -0.03 -0.11 0.01 -0.04 -0.16 0.02 23 1 0.01 -0.17 0.08 -0.03 -0.01 0.02 -0.06 -0.08 -0.02 19 20 21 A A A Frequencies -- 612.0160 770.6262 791.3353 Red. masses -- 4.1568 1.7298 2.1732 Frc consts -- 0.9174 0.6052 0.8018 IR Inten -- 3.8579 1.9065 1.2400 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.33 0.02 -0.03 0.06 -0.03 -0.10 0.12 -0.06 2 6 0.03 -0.06 0.03 -0.03 0.06 -0.03 -0.04 0.10 -0.05 3 1 -0.29 0.17 -0.21 -0.05 0.07 -0.04 -0.12 0.14 -0.07 4 1 0.06 -0.41 0.01 -0.03 0.05 -0.03 -0.03 0.02 -0.01 5 6 0.18 0.13 0.11 0.03 0.02 0.01 0.08 0.04 0.00 6 6 -0.01 -0.06 -0.07 0.06 -0.02 -0.10 0.12 -0.01 -0.10 7 1 -0.12 -0.11 -0.08 0.10 0.16 -0.10 0.22 -0.08 -0.09 8 6 -0.01 -0.01 -0.01 -0.03 -0.11 -0.03 0.03 0.06 0.05 9 1 0.00 -0.03 0.12 -0.11 -0.10 0.51 0.06 0.09 -0.42 10 1 0.00 0.14 -0.04 0.22 0.38 -0.14 -0.32 -0.22 0.13 11 6 -0.01 0.00 0.01 -0.02 -0.03 0.00 -0.02 0.02 0.03 12 1 -0.04 0.02 0.04 -0.32 0.16 0.26 0.16 -0.07 -0.24 13 1 0.01 0.03 0.00 0.24 0.15 -0.07 -0.39 -0.03 0.08 14 1 0.00 0.01 -0.01 0.19 0.11 -0.02 -0.04 -0.08 -0.13 15 6 -0.02 0.02 0.19 0.00 0.00 0.08 0.01 0.01 0.11 16 1 -0.14 -0.01 0.37 -0.06 -0.02 0.19 -0.11 -0.03 0.32 17 1 -0.14 -0.02 0.22 -0.06 -0.02 0.07 -0.09 -0.04 0.09 18 1 -0.08 0.02 -0.07 -0.03 -0.01 -0.02 -0.04 -0.05 -0.08 19 8 0.11 0.21 -0.11 -0.04 -0.09 0.00 -0.07 -0.14 0.00 20 8 -0.06 -0.13 -0.09 0.01 0.01 -0.01 0.01 0.02 -0.01 21 8 -0.14 -0.06 -0.05 0.03 0.06 0.06 -0.04 -0.01 -0.02 22 8 0.01 0.00 0.03 -0.01 0.01 -0.02 0.00 -0.03 0.03 23 1 0.03 -0.08 0.06 -0.02 0.02 -0.04 0.00 -0.04 0.02 22 23 24 A A A Frequencies -- 848.8460 936.2103 956.4147 Red. masses -- 2.8794 1.8561 1.4170 Frc consts -- 1.2224 0.9585 0.7637 IR Inten -- 4.2286 6.1396 1.4923 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.16 0.04 0.22 -0.21 0.09 -0.18 0.36 -0.06 2 6 0.06 0.01 0.05 0.02 -0.08 0.07 0.03 -0.10 -0.06 3 1 -0.21 0.18 -0.10 0.11 -0.08 0.00 0.19 -0.32 0.31 4 1 0.10 -0.31 0.10 -0.02 0.07 -0.09 0.10 -0.03 0.26 5 6 0.12 0.18 0.10 -0.06 0.08 0.04 -0.02 0.04 -0.07 6 6 -0.11 -0.01 0.12 -0.05 0.09 -0.11 0.01 0.01 0.01 7 1 -0.25 -0.08 0.12 -0.10 0.23 -0.11 0.06 -0.05 0.02 8 6 -0.01 0.01 -0.03 -0.04 -0.05 0.07 0.00 0.01 0.00 9 1 0.01 -0.01 0.06 -0.03 -0.05 0.03 -0.03 0.03 -0.01 10 1 0.16 -0.02 -0.04 -0.31 0.09 0.08 0.07 -0.04 0.00 11 6 0.00 0.01 -0.03 0.12 -0.05 0.03 -0.01 0.00 -0.01 12 1 0.05 -0.03 0.08 -0.02 0.06 -0.19 -0.01 0.00 0.04 13 1 0.21 -0.07 -0.03 -0.31 0.13 0.03 0.08 -0.01 -0.02 14 1 -0.14 0.01 0.16 0.46 -0.05 -0.39 -0.04 0.02 0.05 15 6 0.05 0.07 -0.15 0.00 0.04 -0.04 -0.03 0.09 0.07 16 1 -0.06 -0.08 0.24 0.01 -0.04 0.08 0.01 -0.14 0.41 17 1 -0.01 -0.08 -0.44 0.05 -0.03 -0.26 0.08 -0.08 -0.39 18 1 0.00 -0.10 -0.34 0.00 -0.07 0.02 -0.01 -0.21 0.25 19 8 -0.08 -0.17 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 20 8 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 21 8 -0.01 -0.02 -0.02 0.01 0.02 0.00 -0.01 -0.01 -0.01 22 8 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 23 1 0.02 0.00 0.03 -0.02 0.00 -0.01 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 962.8729 1009.7474 1028.8494 Red. masses -- 2.6014 2.1859 1.4142 Frc consts -- 1.4210 1.3131 0.8820 IR Inten -- 24.4683 5.4659 1.6671 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.05 0.02 0.27 -0.35 0.12 0.30 -0.11 0.08 2 6 -0.01 0.01 0.01 0.00 -0.03 0.10 -0.09 -0.05 0.04 3 1 0.01 0.02 -0.03 0.02 0.05 -0.11 0.27 -0.18 0.01 4 1 -0.03 0.08 -0.06 -0.07 0.09 -0.18 -0.18 0.44 -0.25 5 6 0.00 -0.01 0.01 -0.08 0.07 0.05 -0.02 0.01 0.00 6 6 0.11 0.15 0.06 0.13 -0.06 -0.08 0.02 0.03 0.00 7 1 0.10 -0.11 0.07 0.15 -0.06 -0.08 0.18 -0.06 0.01 8 6 0.00 0.04 0.03 0.12 -0.03 -0.06 0.01 0.01 0.03 9 1 -0.43 0.32 -0.04 0.21 -0.09 -0.06 -0.03 0.04 -0.03 10 1 0.23 -0.19 0.04 0.18 -0.04 -0.06 0.12 -0.11 0.03 11 6 0.00 -0.07 -0.04 -0.13 0.04 0.04 -0.01 0.01 -0.03 12 1 -0.34 0.14 0.25 -0.05 -0.02 0.07 0.01 -0.02 0.07 13 1 0.33 0.13 -0.12 -0.09 -0.05 0.06 0.15 -0.04 -0.04 14 1 0.26 0.14 0.01 -0.29 0.01 0.16 -0.09 0.03 0.10 15 6 -0.01 -0.02 -0.02 -0.09 0.04 -0.05 0.09 0.03 0.00 16 1 0.03 0.02 -0.12 0.14 -0.06 -0.12 -0.16 0.00 0.31 17 1 0.03 0.03 0.05 0.19 0.01 -0.38 -0.18 -0.06 0.02 18 1 0.01 0.04 0.05 0.01 -0.07 0.38 -0.02 -0.02 -0.43 19 8 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 21 8 -0.09 0.02 -0.18 -0.01 0.04 -0.01 -0.01 -0.07 0.03 22 8 0.02 -0.11 0.12 0.00 -0.02 0.02 -0.01 0.04 -0.04 23 1 0.00 -0.03 0.07 -0.01 0.01 -0.01 0.02 -0.04 0.01 28 29 30 A A A Frequencies -- 1038.6056 1080.0831 1125.0496 Red. masses -- 3.0524 2.3960 2.2470 Frc consts -- 1.9399 1.6468 1.6757 IR Inten -- 1.9590 4.3780 10.8565 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.13 -0.01 -0.11 0.18 -0.06 -0.02 -0.04 0.00 2 6 -0.05 -0.02 -0.03 0.00 0.00 -0.05 0.05 -0.01 0.01 3 1 0.17 -0.15 0.08 0.01 -0.06 0.08 -0.05 0.03 0.00 4 1 -0.07 0.22 -0.05 0.02 0.02 0.08 0.07 -0.15 0.06 5 6 0.02 -0.02 0.00 0.03 -0.03 0.03 0.01 0.06 -0.06 6 6 -0.10 -0.05 -0.01 -0.04 0.14 0.04 -0.01 0.21 -0.06 7 1 -0.20 0.02 -0.01 -0.32 0.42 0.01 0.20 0.31 -0.06 8 6 0.02 -0.09 -0.01 0.20 -0.04 -0.09 -0.02 -0.14 0.11 9 1 0.37 -0.33 0.10 0.24 -0.07 -0.05 0.22 -0.30 0.15 10 1 0.05 0.01 -0.03 0.23 -0.05 -0.09 0.23 -0.18 0.09 11 6 -0.03 0.05 0.02 -0.11 -0.04 0.14 0.00 0.09 -0.05 12 1 0.19 -0.09 -0.08 -0.33 0.11 0.03 0.34 -0.15 -0.02 13 1 -0.10 -0.11 0.06 -0.41 0.15 0.13 0.16 -0.21 0.00 14 1 -0.25 -0.07 0.08 0.16 0.00 -0.13 -0.34 -0.03 0.19 15 6 0.08 0.00 0.01 0.03 0.00 -0.01 -0.03 -0.05 0.03 16 1 -0.13 0.03 0.19 -0.04 0.01 0.03 0.01 0.04 -0.15 17 1 -0.16 -0.04 0.13 -0.05 -0.01 0.05 0.03 0.05 0.21 18 1 -0.02 0.01 -0.38 0.00 0.03 -0.16 0.00 0.10 0.12 19 8 0.00 0.02 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.00 20 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 21 8 0.03 0.24 -0.11 -0.02 -0.08 -0.01 -0.03 -0.06 -0.02 22 8 0.03 -0.15 0.14 -0.01 0.02 -0.02 -0.01 0.00 -0.01 23 1 -0.06 0.15 -0.04 0.02 -0.06 0.03 0.01 -0.06 0.03 31 32 33 A A A Frequencies -- 1161.7875 1180.9208 1237.3424 Red. masses -- 2.1443 2.2811 2.3479 Frc consts -- 1.7052 1.8743 2.1179 IR Inten -- 35.3852 4.5149 3.7658 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.29 -0.03 0.02 0.20 -0.03 0.08 -0.17 0.04 2 6 -0.09 -0.06 -0.06 -0.01 -0.07 -0.04 0.05 -0.04 0.04 3 1 0.23 -0.26 0.15 0.16 -0.22 0.16 0.04 -0.05 0.05 4 1 -0.10 0.37 0.02 0.02 0.09 0.13 0.07 -0.19 0.07 5 6 0.13 0.09 0.11 0.04 0.17 0.05 -0.12 0.17 -0.14 6 6 0.12 -0.01 0.08 -0.10 -0.05 -0.13 -0.01 -0.02 0.09 7 1 -0.14 0.02 0.07 -0.17 -0.23 -0.13 0.52 -0.28 0.12 8 6 -0.08 -0.05 -0.06 0.08 0.06 0.08 -0.01 0.01 -0.12 9 1 -0.09 -0.05 0.19 0.06 0.10 -0.25 -0.02 0.00 0.09 10 1 -0.12 0.31 -0.11 0.06 -0.30 0.14 0.14 0.13 -0.16 11 6 0.04 0.05 0.02 -0.04 -0.06 -0.04 0.02 0.00 0.08 12 1 0.22 -0.05 -0.18 -0.24 0.05 0.20 -0.03 0.04 -0.15 13 1 -0.18 -0.06 0.07 0.22 0.06 -0.09 -0.26 0.06 0.09 14 1 -0.08 -0.08 -0.07 0.08 0.10 0.09 0.09 -0.08 -0.15 15 6 -0.05 -0.05 -0.05 -0.02 -0.09 -0.01 0.05 -0.07 0.05 16 1 0.10 0.02 -0.31 0.01 0.09 -0.33 -0.16 0.10 0.00 17 1 0.14 0.07 0.07 0.05 0.07 0.29 -0.11 0.01 0.36 18 1 0.02 0.11 0.15 0.01 0.21 0.02 0.02 0.17 -0.11 19 8 -0.02 -0.01 -0.03 -0.01 -0.02 -0.05 0.00 -0.03 -0.05 20 8 0.00 0.00 0.02 0.00 0.01 0.05 0.00 0.01 0.07 21 8 -0.04 -0.03 -0.03 0.03 0.03 0.07 -0.01 0.00 -0.02 22 8 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 23 1 0.02 -0.05 0.04 -0.02 0.04 -0.03 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1270.7006 1293.8760 1314.2964 Red. masses -- 5.7162 3.3486 1.2889 Frc consts -- 5.4381 3.3030 1.3118 IR Inten -- 3.0271 9.9435 0.8254 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.10 -0.08 0.27 -0.10 0.10 -0.06 0.04 -0.02 2 6 0.07 -0.04 -0.07 -0.08 0.00 0.06 0.01 0.01 -0.01 3 1 -0.07 -0.12 0.25 0.21 0.00 -0.19 -0.05 0.03 0.00 4 1 0.15 -0.19 0.29 -0.13 0.15 -0.21 0.01 0.01 0.01 5 6 -0.20 0.14 0.14 0.24 0.01 -0.19 0.00 -0.05 0.05 6 6 0.10 -0.02 -0.04 -0.15 0.03 0.03 -0.02 0.04 -0.08 7 1 0.01 -0.09 -0.04 0.16 -0.32 0.05 -0.13 -0.41 -0.07 8 6 0.00 -0.03 0.00 -0.02 0.04 -0.04 -0.03 -0.03 -0.02 9 1 -0.18 0.09 0.01 0.18 -0.10 0.01 -0.39 0.19 0.10 10 1 0.05 0.05 -0.02 0.24 -0.12 -0.05 0.59 -0.29 -0.06 11 6 0.00 0.03 0.00 0.01 -0.03 0.04 0.03 0.05 0.06 12 1 0.08 -0.02 -0.04 -0.08 0.04 -0.07 0.16 -0.02 -0.18 13 1 -0.03 -0.05 0.03 -0.08 0.08 0.02 -0.17 -0.05 0.10 14 1 -0.07 -0.02 0.00 0.13 -0.03 -0.10 -0.03 -0.09 -0.12 15 6 0.07 -0.08 -0.04 -0.10 -0.01 0.04 0.00 0.02 0.00 16 1 -0.14 0.17 -0.24 0.16 -0.13 -0.03 0.04 -0.02 0.01 17 1 -0.12 -0.05 0.16 0.21 0.11 0.05 0.02 -0.01 -0.07 18 1 0.01 0.18 -0.37 -0.01 0.02 0.38 -0.02 -0.02 -0.06 19 8 0.00 0.03 0.34 -0.03 -0.01 0.17 0.00 0.01 -0.02 20 8 0.01 -0.03 -0.34 0.01 0.00 -0.14 0.00 0.00 0.02 21 8 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.01 -0.01 37 38 39 A A A Frequencies -- 1347.7416 1375.6561 1407.6185 Red. masses -- 1.3687 1.2389 1.3486 Frc consts -- 1.4648 1.3814 1.5743 IR Inten -- 2.5318 0.6475 16.9224 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.09 -0.04 0.00 0.06 -0.01 0.02 -0.09 0.00 2 6 0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.00 3 1 -0.11 0.02 0.05 -0.01 -0.01 0.01 0.06 -0.04 0.06 4 1 0.02 0.06 0.07 0.00 0.05 0.03 0.00 -0.05 0.00 5 6 -0.01 -0.05 0.11 0.02 0.00 0.06 -0.02 0.02 -0.02 6 6 0.00 0.07 -0.01 -0.07 -0.09 0.00 0.07 -0.07 0.00 7 1 0.43 -0.42 0.03 0.57 0.61 0.01 -0.27 0.35 -0.03 8 6 -0.08 0.05 -0.02 -0.02 0.03 0.00 -0.09 0.07 0.01 9 1 0.56 -0.36 -0.02 -0.11 0.09 0.01 0.23 -0.13 -0.01 10 1 0.05 0.02 -0.04 0.24 -0.21 0.01 0.39 -0.28 0.00 11 6 -0.01 -0.05 0.01 0.02 0.00 0.01 -0.03 -0.02 0.04 12 1 -0.07 0.00 -0.04 -0.01 0.03 -0.04 0.13 -0.09 -0.18 13 1 0.10 0.09 -0.04 -0.06 0.02 0.02 0.18 0.11 -0.02 14 1 0.16 0.02 -0.08 -0.01 -0.03 -0.02 0.22 0.05 -0.13 15 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.01 -0.01 -0.03 16 1 0.06 0.03 -0.11 0.10 0.02 -0.16 -0.10 -0.05 0.16 17 1 0.04 -0.04 -0.16 0.08 -0.03 -0.14 -0.03 0.06 0.16 18 1 -0.03 -0.02 -0.13 -0.05 0.00 -0.13 0.05 0.04 0.13 19 8 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.01 0.01 -0.02 22 8 -0.01 0.00 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 23 1 0.02 -0.07 0.06 -0.06 0.19 -0.16 0.10 -0.33 0.27 40 41 42 A A A Frequencies -- 1409.7430 1415.8504 1421.3960 Red. masses -- 1.1998 1.3739 1.2879 Frc consts -- 1.4048 1.6227 1.5331 IR Inten -- 25.8909 48.7861 8.7899 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.17 0.01 -0.20 0.40 0.03 0.00 0.05 0.01 2 6 0.02 -0.04 0.02 0.05 -0.09 0.06 0.00 -0.01 0.01 3 1 -0.13 0.10 -0.15 -0.24 0.22 -0.37 0.00 0.02 -0.05 4 1 -0.02 0.17 -0.08 -0.05 0.30 -0.23 0.00 0.01 -0.01 5 6 0.01 0.01 -0.02 -0.02 0.03 -0.06 0.01 0.00 -0.01 6 6 -0.04 -0.02 0.00 0.06 -0.01 0.02 -0.03 0.00 0.01 7 1 0.10 0.03 0.00 -0.31 0.05 -0.01 0.07 -0.02 0.02 8 6 0.03 -0.02 0.00 -0.05 0.03 0.01 0.05 -0.03 -0.01 9 1 -0.14 0.09 0.00 0.15 -0.09 -0.02 -0.14 0.10 -0.02 10 1 -0.08 0.05 0.00 0.13 -0.07 0.00 -0.14 0.12 -0.01 11 6 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.13 0.03 0.05 12 1 -0.01 0.01 0.05 -0.03 0.02 -0.04 0.41 -0.29 -0.22 13 1 -0.05 -0.04 0.01 -0.01 0.06 -0.01 0.53 -0.07 -0.02 14 1 -0.04 0.00 0.03 0.02 0.00 0.02 0.37 0.13 -0.34 15 6 -0.01 0.00 0.06 0.01 -0.01 0.05 0.00 0.00 0.02 16 1 0.09 0.08 -0.21 -0.02 0.11 -0.14 0.04 0.04 -0.10 17 1 0.03 -0.08 -0.18 -0.01 -0.09 -0.12 0.00 -0.04 -0.08 18 1 -0.06 -0.02 -0.18 -0.03 0.04 -0.13 -0.02 -0.02 -0.07 19 8 0.00 0.00 0.00 0.00 -0.01 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 0.04 0.03 -0.03 -0.02 -0.02 0.01 0.00 0.00 0.00 22 8 -0.04 0.02 0.00 0.02 0.00 0.00 0.01 0.00 0.00 23 1 0.18 -0.61 0.51 -0.08 0.28 -0.24 -0.03 0.10 -0.08 43 44 45 A A A Frequencies -- 1432.5528 1488.3604 1490.0126 Red. masses -- 1.2928 1.0635 1.0585 Frc consts -- 1.5631 1.3880 1.3846 IR Inten -- 15.6864 3.1939 0.3729 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.29 0.00 0.23 0.07 0.02 -0.26 -0.29 -0.05 2 6 -0.04 0.06 -0.01 -0.01 -0.01 -0.01 0.04 0.00 -0.01 3 1 0.28 -0.16 0.19 -0.07 0.05 -0.08 -0.27 -0.04 0.34 4 1 0.01 -0.29 0.03 0.04 0.03 0.22 -0.02 0.29 -0.13 5 6 0.01 0.01 -0.05 0.00 0.01 0.00 -0.01 0.02 -0.02 6 6 0.04 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 0.01 7 1 -0.28 0.00 -0.01 -0.02 -0.03 -0.01 -0.05 0.00 0.00 8 6 -0.03 0.01 0.01 0.02 0.03 -0.05 0.01 0.01 -0.01 9 1 0.08 -0.06 -0.02 -0.01 -0.03 0.56 0.00 0.00 0.11 10 1 0.06 -0.02 0.00 -0.29 -0.46 0.09 -0.08 -0.08 0.02 11 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 0.00 0.01 0.00 -0.13 0.02 -0.01 -0.04 13 1 -0.02 0.04 -0.01 0.03 0.15 -0.04 0.01 0.06 -0.02 14 1 0.00 0.01 0.03 -0.04 0.02 0.08 0.00 0.03 0.04 15 6 -0.01 0.00 0.12 0.01 0.02 0.00 -0.03 0.01 0.00 16 1 0.18 0.18 -0.41 0.08 0.05 -0.14 0.40 -0.30 0.06 17 1 0.03 -0.18 -0.35 -0.28 -0.07 0.07 0.23 0.21 0.23 18 1 -0.12 -0.06 -0.38 0.00 -0.30 0.08 -0.10 -0.15 -0.28 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.04 -0.03 0.00 0.00 0.00 -0.01 0.03 -0.02 46 47 48 A A A Frequencies -- 1497.6667 1506.2326 1507.5717 Red. masses -- 1.0546 1.0455 1.0596 Frc consts -- 1.3937 1.3976 1.4189 IR Inten -- 0.1514 8.6012 10.5598 Atom AN X Y Z X Y Z X Y Z 1 1 0.39 0.00 0.03 0.06 0.09 0.01 -0.01 0.33 0.03 2 6 -0.01 -0.02 -0.03 -0.01 0.00 0.00 -0.02 0.00 0.03 3 1 -0.26 0.09 -0.03 0.06 0.02 -0.10 0.39 0.00 -0.35 4 1 0.07 0.17 0.42 0.01 -0.08 0.03 -0.01 -0.39 -0.13 5 6 0.00 0.01 -0.02 -0.01 0.00 0.01 -0.04 0.01 0.03 6 6 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.05 0.03 0.00 0.04 -0.02 0.00 0.02 0.00 0.00 8 6 -0.02 -0.01 0.03 0.00 -0.03 0.00 0.00 0.01 0.00 9 1 0.03 0.00 -0.35 -0.07 0.03 -0.10 0.04 -0.02 0.01 10 1 0.22 0.26 -0.06 0.08 0.12 -0.04 -0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 0.01 0.00 12 1 -0.02 0.01 0.08 0.30 -0.22 -0.11 -0.04 0.02 0.10 13 1 -0.02 -0.10 0.03 -0.24 0.53 -0.11 0.01 -0.15 0.03 14 1 0.02 -0.02 -0.06 0.14 0.37 0.51 0.01 -0.04 -0.10 15 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 16 1 0.22 -0.05 -0.11 0.05 -0.05 0.03 0.35 -0.26 0.04 17 1 -0.23 -0.01 0.16 0.04 0.04 0.04 0.08 0.16 0.26 18 1 -0.03 -0.37 0.00 -0.01 -0.01 -0.04 -0.07 -0.24 -0.21 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 49 50 51 A A A Frequencies -- 1512.7672 1520.7522 3050.9205 Red. masses -- 1.0533 1.0569 1.0363 Frc consts -- 1.4201 1.4402 5.6830 IR Inten -- 5.9769 9.3088 25.3593 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.03 0.00 0.41 0.08 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 3 1 -0.05 0.00 0.03 -0.12 0.10 -0.14 0.00 0.00 0.00 4 1 0.00 0.04 0.02 0.07 0.01 0.40 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 -0.07 0.00 -0.01 0.00 0.00 -0.01 8 6 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.04 -0.03 0.14 0.00 -0.01 0.10 0.01 0.01 0.00 10 1 0.00 -0.15 0.00 -0.09 -0.08 0.03 0.00 -0.01 -0.04 11 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.04 0.00 -0.03 12 1 0.24 -0.21 0.61 -0.03 0.02 -0.03 -0.30 -0.46 -0.05 13 1 -0.35 -0.36 0.10 0.05 -0.01 0.00 0.09 0.14 0.64 14 1 0.37 0.26 -0.04 -0.03 -0.03 -0.03 -0.25 0.37 -0.22 15 6 0.00 0.00 0.00 -0.03 -0.03 0.02 0.00 0.00 0.00 16 1 -0.04 0.02 0.00 -0.02 -0.13 0.21 0.00 0.00 0.00 17 1 0.00 -0.01 -0.03 0.50 0.14 -0.10 0.00 0.00 0.00 18 1 0.01 0.04 0.01 -0.04 0.42 -0.25 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3064.1649 3066.8178 3069.6779 Red. masses -- 1.0576 1.0407 1.0379 Frc consts -- 5.8505 5.7668 5.7621 IR Inten -- 2.1222 13.3419 18.6803 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.04 -0.04 0.00 0.29 -0.06 -0.01 0.39 2 6 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.03 0.02 -0.01 3 1 0.02 0.04 0.02 -0.11 -0.25 -0.11 -0.14 -0.33 -0.15 4 1 -0.06 -0.01 0.01 0.42 0.04 -0.09 0.55 0.05 -0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.01 -0.01 -0.22 0.01 0.00 -0.10 0.00 0.00 0.04 8 6 0.01 0.02 -0.06 0.01 0.01 -0.03 0.00 -0.01 0.01 9 1 -0.23 -0.35 -0.05 -0.12 -0.18 -0.03 0.07 0.10 0.01 10 1 0.10 0.13 0.71 0.04 0.06 0.33 -0.02 -0.03 -0.17 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 14 1 -0.04 0.07 -0.04 -0.02 0.04 -0.02 0.01 -0.02 0.01 15 6 0.00 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.03 16 1 -0.13 -0.19 -0.11 0.19 0.29 0.16 -0.16 -0.24 -0.14 17 1 -0.10 0.25 -0.10 0.13 -0.32 0.13 -0.11 0.28 -0.12 18 1 0.27 -0.03 -0.05 -0.41 0.04 0.09 0.33 -0.03 -0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3082.6375 3108.3257 3127.5323 Red. masses -- 1.0832 1.1004 1.1024 Frc consts -- 6.0644 6.2638 6.3531 IR Inten -- 8.5053 0.6240 29.5942 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.05 0.03 0.95 -0.01 0.00 0.14 0.00 0.00 0.08 8 6 0.01 0.02 -0.01 -0.03 -0.05 -0.04 -0.02 -0.03 -0.03 9 1 -0.14 -0.22 -0.03 0.36 0.57 0.06 0.17 0.27 0.03 10 1 0.02 0.02 0.13 0.05 0.06 0.39 0.04 0.05 0.32 11 6 0.00 -0.01 0.00 0.03 0.03 0.04 -0.04 0.02 -0.07 12 1 0.01 0.02 0.00 -0.24 -0.37 -0.03 0.09 0.14 0.00 13 1 0.00 0.00 0.00 -0.05 -0.08 -0.39 0.07 0.14 0.59 14 1 -0.03 0.05 -0.03 -0.03 0.06 -0.02 0.31 -0.47 0.26 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 17 1 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.03 -0.01 18 1 0.00 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3132.3459 3144.8768 3149.4082 Red. masses -- 1.1020 1.1028 1.1015 Frc consts -- 6.3704 6.4262 6.4372 IR Inten -- 27.3479 9.1003 16.6283 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.02 0.00 0.17 0.04 0.00 -0.40 2 6 0.00 0.00 0.00 0.03 0.02 -0.01 -0.06 -0.04 0.03 3 1 0.00 0.00 0.00 -0.07 -0.18 -0.09 0.16 0.41 0.19 4 1 0.00 0.00 0.00 -0.23 -0.02 0.05 0.58 0.05 -0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 8 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.20 0.30 0.03 0.01 0.02 0.00 0.01 0.01 0.00 10 1 0.02 0.03 0.16 0.01 0.01 0.04 0.00 0.00 0.02 11 6 -0.01 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.38 0.56 0.06 0.01 0.01 0.00 0.00 0.01 0.00 13 1 0.01 0.01 0.13 0.00 0.00 0.02 0.00 0.00 0.01 14 1 -0.31 0.44 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.08 0.02 -0.01 -0.02 0.04 0.00 16 1 0.00 0.00 0.00 0.14 0.24 0.14 -0.09 -0.12 -0.08 17 1 -0.01 0.01 -0.01 0.15 -0.42 0.18 0.14 -0.35 0.15 18 1 -0.02 0.00 0.01 0.70 -0.06 -0.16 0.22 -0.01 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3153.5159 3166.8373 3827.2683 Red. masses -- 1.1021 1.1027 1.0685 Frc consts -- 6.4577 6.5158 9.2218 IR Inten -- 11.3210 5.7239 33.6730 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 -0.20 -0.10 -0.02 0.72 0.00 0.00 0.00 2 6 -0.02 -0.01 0.02 -0.01 -0.05 -0.08 0.00 0.00 0.00 3 1 0.05 0.13 0.06 0.24 0.58 0.25 0.00 0.00 0.00 4 1 0.23 0.02 -0.05 -0.04 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -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 0.00 0.00 0.00 0.00 15 6 -0.03 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.37 0.56 0.33 0.03 0.04 0.02 0.00 0.00 0.00 17 1 -0.19 0.44 -0.19 -0.01 0.02 -0.01 0.00 0.00 0.00 18 1 0.19 -0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.93 -0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1226.922051630.403912059.18177 X 0.98542 -0.16715 -0.03184 Y 0.16601 0.98548 -0.03552 Z 0.03731 0.02971 0.99886 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07059 0.05312 0.04206 Rotational constants (GHZ): 1.47095 1.10693 0.87644 Zero-point vibrational energy 508725.7 (Joules/Mol) 121.58836 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.83 126.88 147.56 189.32 279.81 (Kelvin) 291.05 320.86 332.56 359.30 399.33 414.77 443.16 486.96 519.87 557.65 640.40 746.59 789.48 880.55 1108.76 1138.55 1221.30 1347.00 1376.07 1385.36 1452.80 1480.28 1494.32 1554.00 1618.69 1671.55 1699.08 1780.26 1828.25 1861.60 1890.98 1939.10 1979.26 2025.25 2028.30 2037.09 2045.07 2061.12 2141.42 2143.79 2154.81 2167.13 2169.06 2176.53 2188.02 4389.59 4408.64 4412.46 4416.58 4435.22 4472.18 4499.82 4506.74 4524.77 4531.29 4537.20 4556.37 5506.58 Zero-point correction= 0.193763 (Hartree/Particle) Thermal correction to Energy= 0.206081 Thermal correction to Enthalpy= 0.207026 Thermal correction to Gibbs Free Energy= 0.155524 Sum of electronic and zero-point Energies= -536.988666 Sum of electronic and thermal Energies= -536.976348 Sum of electronic and thermal Enthalpies= -536.975404 Sum of electronic and thermal Free Energies= -537.026905 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.318 44.446 108.394 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.800 Vibrational 127.541 38.484 36.308 Vibration 1 0.596 1.974 4.539 Vibration 2 0.601 1.957 3.700 Vibration 3 0.605 1.947 3.405 Vibration 4 0.612 1.922 2.923 Vibration 5 0.635 1.848 2.185 Vibration 6 0.639 1.837 2.112 Vibration 7 0.649 1.806 1.935 Vibration 8 0.653 1.793 1.870 Vibration 9 0.663 1.763 1.733 Vibration 10 0.679 1.715 1.549 Vibration 11 0.685 1.696 1.484 Vibration 12 0.698 1.658 1.373 Vibration 13 0.719 1.599 1.219 Vibration 14 0.736 1.552 1.116 Vibration 15 0.756 1.497 1.009 Vibration 16 0.804 1.372 0.811 Vibration 17 0.874 1.208 0.612 Vibration 18 0.904 1.142 0.547 Vibration 19 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.291046D-71 -71.536039 -164.717817 Total V=0 0.387922D+18 17.588744 40.499581 Vib (Bot) 0.279957D-85 -85.552909 -196.992853 Vib (Bot) 1 0.358820D+01 0.554876 1.277650 Vib (Bot) 2 0.233228D+01 0.367781 0.846846 Vib (Bot) 3 0.200002D+01 0.301034 0.693157 Vib (Bot) 4 0.154872D+01 0.189974 0.437432 Vib (Bot) 5 0.102743D+01 0.011754 0.027064 Vib (Bot) 6 0.984826D+00 -0.006640 -0.015290 Vib (Bot) 7 0.885856D+00 -0.052637 -0.121201 Vib (Bot) 8 0.851697D+00 -0.069715 -0.160525 Vib (Bot) 9 0.781641D+00 -0.106993 -0.246359 Vib (Bot) 10 0.693598D+00 -0.158892 -0.365862 Vib (Bot) 11 0.663987D+00 -0.177840 -0.409492 Vib (Bot) 12 0.614621D+00 -0.211393 -0.486750 Vib (Bot) 13 0.549166D+00 -0.260297 -0.599355 Vib (Bot) 14 0.506818D+00 -0.295148 -0.679604 Vib (Bot) 15 0.464004D+00 -0.333479 -0.767863 Vib (Bot) 16 0.386806D+00 -0.412507 -0.949833 Vib (Bot) 17 0.311375D+00 -0.506717 -1.166759 Vib (Bot) 18 0.286351D+00 -0.543101 -1.250536 Vib (Bot) 19 0.240960D+00 -0.618054 -1.423123 Vib (V=0) 0.373142D+04 3.571874 8.224544 Vib (V=0) 1 0.412287D+01 0.615199 1.416549 Vib (V=0) 2 0.288527D+01 0.460187 1.059620 Vib (V=0) 3 0.256157D+01 0.408506 0.940621 Vib (V=0) 4 0.212744D+01 0.327857 0.754918 Vib (V=0) 5 0.164264D+01 0.215542 0.496303 Vib (V=0) 6 0.160448D+01 0.205335 0.472802 Vib (V=0) 7 0.151722D+01 0.181049 0.416881 Vib (V=0) 8 0.148762D+01 0.172491 0.397175 Vib (V=0) 9 0.142788D+01 0.154692 0.356192 Vib (V=0) 10 0.135503D+01 0.131949 0.303825 Vib (V=0) 11 0.133119D+01 0.124240 0.286074 Vib (V=0) 12 0.129231D+01 0.111367 0.256433 Vib (V=0) 13 0.124269D+01 0.094361 0.217275 Vib (V=0) 14 0.121194D+01 0.083483 0.192226 Vib (V=0) 15 0.118213D+01 0.072665 0.167317 Vib (V=0) 16 0.113215D+01 0.053905 0.124122 Vib (V=0) 17 0.108903D+01 0.037039 0.085286 Vib (V=0) 18 0.107619D+01 0.031890 0.073429 Vib (V=0) 19 0.105503D+01 0.023266 0.053572 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.726524D+06 5.861250 13.496027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000620 -0.000000708 -0.000003071 2 6 0.000008396 -0.000007852 0.000001599 3 1 0.000002646 0.000008101 0.000001230 4 1 -0.000005765 0.000000878 0.000004684 5 6 0.000013138 -0.000005853 0.000002592 6 6 0.000007095 0.000005455 -0.000002239 7 1 -0.000004099 -0.000001493 -0.000002234 8 6 0.000004027 -0.000000804 -0.000006206 9 1 -0.000002685 -0.000004628 0.000001189 10 1 0.000003417 0.000000706 0.000005120 11 6 -0.000005657 -0.000001881 0.000001470 12 1 0.000002861 0.000003826 -0.000002075 13 1 -0.000002623 -0.000003007 -0.000007099 14 1 -0.000000346 -0.000003837 0.000001497 15 6 -0.000001451 0.000003492 -0.000002717 16 1 0.000003895 0.000007753 0.000001161 17 1 0.000000041 0.000001532 0.000001167 18 1 -0.000005027 0.000003690 0.000002881 19 8 -0.000007567 -0.000006234 -0.000025590 20 8 -0.000009247 0.000000925 0.000025732 21 8 -0.000000573 0.000006484 0.000006172 22 8 -0.000017202 -0.000005934 0.000004362 23 1 0.000016106 -0.000000614 -0.000009626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025732 RMS 0.000006917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023628 RMS 0.000004932 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 --- 0.00191 0.00216 0.00317 0.00369 0.00490 Eigenvalues --- 0.00671 0.00774 0.00872 0.03530 0.03707 Eigenvalues --- 0.03859 0.04226 0.04352 0.04455 0.04557 Eigenvalues --- 0.04584 0.04605 0.04754 0.05724 0.06758 Eigenvalues --- 0.07001 0.07276 0.07741 0.10682 0.12239 Eigenvalues --- 0.12346 0.12715 0.13382 0.13835 0.13923 Eigenvalues --- 0.14661 0.15298 0.15896 0.17328 0.18296 Eigenvalues --- 0.18911 0.19558 0.21230 0.22327 0.22944 Eigenvalues --- 0.27453 0.28476 0.29175 0.30021 0.31816 Eigenvalues --- 0.32407 0.33478 0.33657 0.33854 0.34096 Eigenvalues --- 0.34235 0.34377 0.34477 0.34610 0.34668 Eigenvalues --- 0.34810 0.35037 0.35085 0.35306 0.36343 Eigenvalues --- 0.44039 0.52521 0.53056 Angle between quadratic step and forces= 71.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023854 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05433 0.00000 0.00000 0.00001 0.00001 2.05434 R2 2.05536 0.00001 0.00000 0.00002 0.00002 2.05538 R3 2.05923 0.00001 0.00000 0.00002 0.00002 2.05925 R4 2.86625 0.00000 0.00000 0.00000 0.00000 2.86625 R5 2.92129 0.00000 0.00000 -0.00001 -0.00001 2.92129 R6 2.86561 0.00000 0.00000 -0.00001 -0.00001 2.86560 R7 2.79088 0.00001 0.00000 0.00003 0.00003 2.79091 R8 2.06257 0.00000 0.00000 0.00001 0.00001 2.06258 R9 2.87756 0.00000 0.00000 0.00000 0.00000 2.87756 R10 2.69216 0.00000 0.00000 0.00002 0.00002 2.69218 R11 2.06006 0.00000 0.00000 0.00001 0.00001 2.06007 R12 2.06276 0.00001 0.00000 0.00002 0.00002 2.06278 R13 2.87673 0.00000 0.00000 0.00000 0.00000 2.87673 R14 2.05960 0.00001 0.00000 0.00002 0.00002 2.05962 R15 2.06156 0.00001 0.00000 0.00002 0.00002 2.06158 R16 2.05846 0.00000 0.00000 0.00001 0.00001 2.05847 R17 2.05745 0.00001 0.00000 0.00001 0.00001 2.05746 R18 2.05697 0.00000 0.00000 0.00000 0.00000 2.05698 R19 2.05765 0.00001 0.00000 0.00002 0.00002 2.05767 R20 2.45561 -0.00002 0.00000 -0.00005 -0.00005 2.45555 R21 2.69290 0.00000 0.00000 -0.00001 -0.00001 2.69289 R22 1.81913 0.00002 0.00000 0.00003 0.00003 1.81916 A1 1.89326 0.00000 0.00000 0.00000 0.00000 1.89326 A2 1.90516 0.00000 0.00000 0.00000 0.00000 1.90516 A3 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A4 1.90012 0.00000 0.00000 -0.00002 -0.00002 1.90010 A5 1.91296 0.00000 0.00000 0.00002 0.00002 1.91298 A6 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A7 1.96475 -0.00001 0.00000 -0.00006 -0.00006 1.96469 A8 1.95197 0.00000 0.00000 -0.00004 -0.00004 1.95192 A9 1.89468 0.00000 0.00000 -0.00002 -0.00002 1.89466 A10 1.97134 0.00001 0.00000 0.00004 0.00004 1.97139 A11 1.86138 0.00001 0.00000 0.00008 0.00008 1.86146 A12 1.80897 0.00000 0.00000 0.00001 0.00001 1.80897 A13 1.88005 0.00000 0.00000 -0.00003 -0.00003 1.88003 A14 1.99610 0.00001 0.00000 0.00005 0.00005 1.99615 A15 1.92757 -0.00001 0.00000 -0.00007 -0.00007 1.92751 A16 1.91759 0.00000 0.00000 0.00000 0.00000 1.91758 A17 1.89599 0.00000 0.00000 0.00001 0.00001 1.89600 A18 1.84481 0.00000 0.00000 0.00003 0.00003 1.84483 A19 1.89246 0.00000 0.00000 0.00002 0.00002 1.89248 A20 1.89979 0.00000 0.00000 0.00001 0.00001 1.89980 A21 1.96120 -0.00001 0.00000 -0.00003 -0.00003 1.96117 A22 1.86609 0.00000 0.00000 0.00000 0.00000 1.86608 A23 1.92228 0.00000 0.00000 0.00001 0.00001 1.92229 A24 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A25 1.93766 0.00000 0.00000 0.00000 0.00000 1.93765 A26 1.93604 0.00000 0.00000 0.00000 0.00000 1.93604 A27 1.93524 0.00000 0.00000 -0.00001 -0.00001 1.93523 A28 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A29 1.88118 0.00000 0.00000 0.00000 0.00000 1.88119 A30 1.88206 0.00000 0.00000 0.00001 0.00001 1.88207 A31 1.90493 0.00000 0.00000 -0.00001 -0.00001 1.90492 A32 1.94568 0.00000 0.00000 0.00001 0.00001 1.94569 A33 1.92551 0.00000 0.00000 -0.00002 -0.00002 1.92549 A34 1.89784 0.00000 0.00000 0.00002 0.00002 1.89785 A35 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A36 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A37 1.97875 0.00001 0.00000 0.00002 0.00002 1.97878 A38 1.91843 -0.00001 0.00000 -0.00002 -0.00002 1.91840 A39 1.76360 0.00000 0.00000 0.00000 0.00000 1.76361 D1 0.92604 0.00000 0.00000 0.00009 0.00009 0.92613 D2 -3.11568 0.00000 0.00000 0.00006 0.00006 -3.11562 D3 -1.13048 0.00000 0.00000 0.00004 0.00004 -1.13044 D4 -1.16603 0.00000 0.00000 0.00008 0.00008 -1.16595 D5 1.07544 0.00000 0.00000 0.00005 0.00005 1.07549 D6 3.06064 0.00000 0.00000 0.00003 0.00003 3.06067 D7 3.03287 0.00000 0.00000 0.00009 0.00009 3.03295 D8 -1.00885 0.00000 0.00000 0.00006 0.00006 -1.00879 D9 0.97635 0.00000 0.00000 0.00004 0.00004 0.97639 D10 -1.00567 0.00000 0.00000 0.00026 0.00026 -1.00540 D11 3.14053 0.00000 0.00000 0.00025 0.00025 3.14078 D12 1.06241 0.00000 0.00000 0.00023 0.00023 1.06263 D13 3.04622 0.00001 0.00000 0.00033 0.00033 3.04656 D14 0.90924 0.00001 0.00000 0.00032 0.00032 0.90956 D15 -1.16889 0.00000 0.00000 0.00030 0.00030 -1.16859 D16 1.07040 0.00000 0.00000 0.00026 0.00026 1.07066 D17 -1.06659 0.00000 0.00000 0.00025 0.00025 -1.06634 D18 3.13847 0.00000 0.00000 0.00022 0.00022 3.13870 D19 -1.24391 0.00000 0.00000 0.00015 0.00015 -1.24376 D20 2.94254 0.00000 0.00000 0.00013 0.00013 2.94267 D21 0.83853 0.00000 0.00000 0.00013 0.00013 0.83866 D22 0.99406 -0.00001 0.00000 0.00007 0.00007 0.99413 D23 -1.10268 -0.00001 0.00000 0.00005 0.00005 -1.10263 D24 3.07649 -0.00001 0.00000 0.00005 0.00005 3.07655 D25 3.00159 0.00001 0.00000 0.00019 0.00019 3.00177 D26 0.90485 0.00001 0.00000 0.00017 0.00017 0.90501 D27 -1.19917 0.00001 0.00000 0.00017 0.00017 -1.19900 D28 1.02564 0.00000 0.00000 -0.00029 -0.00029 1.02534 D29 -1.09553 0.00000 0.00000 -0.00026 -0.00026 -1.09579 D30 3.10315 -0.00001 0.00000 -0.00035 -0.00035 3.10280 D31 0.77109 0.00000 0.00000 -0.00004 -0.00004 0.77106 D32 -1.25296 0.00000 0.00000 -0.00005 -0.00005 -1.25301 D33 2.89998 0.00000 0.00000 -0.00003 -0.00003 2.89995 D34 -1.34533 0.00000 0.00000 -0.00004 -0.00004 -1.34537 D35 2.91379 0.00000 0.00000 -0.00005 -0.00005 2.91374 D36 0.78355 0.00000 0.00000 -0.00003 -0.00003 0.78352 D37 2.89529 0.00000 0.00000 -0.00007 -0.00007 2.89522 D38 0.87123 0.00000 0.00000 -0.00008 -0.00008 0.87115 D39 -1.25901 0.00000 0.00000 -0.00006 -0.00006 -1.25907 D40 -1.51751 0.00001 0.00000 -0.00012 -0.00012 -1.51762 D41 0.54081 0.00000 0.00000 -0.00018 -0.00018 0.54064 D42 2.59790 0.00000 0.00000 -0.00016 -0.00016 2.59774 D43 1.02559 0.00000 0.00000 -0.00002 -0.00002 1.02557 D44 -1.07618 0.00000 0.00000 -0.00001 -0.00001 -1.07619 D45 3.11627 0.00000 0.00000 -0.00002 -0.00002 3.11626 D46 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13743 D47 1.03567 0.00000 0.00000 0.00000 0.00000 1.03567 D48 -1.05506 0.00000 0.00000 -0.00001 -0.00001 -1.05507 D49 -1.09353 0.00000 0.00000 -0.00001 -0.00001 -1.09354 D50 3.08789 0.00000 0.00000 0.00000 0.00000 3.08789 D51 0.99716 0.00000 0.00000 -0.00001 -0.00001 0.99715 D52 -1.87853 0.00000 0.00000 -0.00009 -0.00009 -1.87862 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000922 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-9.428512D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5168 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5459 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5164 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4769 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5227 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4246 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0901 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0916 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5223 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0909 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0888 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2995 -DE/DX = 0.0 ! ! R21 R(21,22) 1.425 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4757 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1575 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.0966 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8689 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.6046 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5973 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.5719 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.8394 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.5572 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.9496 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.6492 -DE/DX = 0.0 ! ! A12 A(15,5,19) 103.6462 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.7192 -DE/DX = 0.0 ! ! A14 A(5,6,8) 114.3679 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.4417 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.8696 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.6322 -DE/DX = 0.0 ! ! A18 A(8,6,21) 105.6995 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.43 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.8499 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.3684 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.9188 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.1385 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9686 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.0195 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.9269 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.8809 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.2633 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.7838 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.8343 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.1446 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.4792 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.3234 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7381 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6525 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4443 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.3742 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.9177 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.0471 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.0582 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.5153 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -64.7715 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.8085 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.618 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 175.3619 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.7704 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.803 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 55.9408 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -57.6204 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 179.9392 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 60.8715 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 174.5358 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 52.0953 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -66.9723 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 61.3294 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -61.111 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 179.8213 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -71.2706 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 168.595 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 48.044 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.9555 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.1789 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.27 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 171.9782 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 51.8438 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -68.7072 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 58.7647 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -62.7693 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 177.7975 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 44.1805 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -71.7896 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 166.1567 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -77.0819 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 166.9481 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 44.8943 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 165.8878 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 49.9178 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -72.136 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -86.9467 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 30.9864 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 148.8488 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 58.7619 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -61.6607 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 178.5494 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.7622 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.3396 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -60.4504 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.6545 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 176.9229 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.133 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) -107.632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE218\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,-1.5967239776,1.2331870839,-1.4037348113\C,-1.7338 720713,1.2144094234,-0.3254821909\H,-1.3665068493,2.1522037899,0.08508 34551\H,-2.796499184,1.1239684846,-0.1016804745\C,-0.9817206061,0.0555 084956,0.3004298623\C,0.5106941834,0.0302578654,-0.1018283462\H,0.5603 643007,-0.0197607079,-1.1910139389\C,1.3058251283,-1.117487493,0.50577 27186\H,0.7147950696,-2.0294922764,0.4201852719\H,1.442497091,-0.92638 70517,1.5717538899\C,2.6587593091,-1.3046948048,-0.1664795984\H,3.2604 98869,-0.3989554429,-0.0929331455\H,2.5384493194,-1.550403678,-1.22254 94691\H,3.2168407944,-2.1139141265,0.302843132\C,-1.1908005068,-0.0080 430662,1.8010190801\H,-0.6594358021,0.8179615058,2.2708636084\H,-0.819 8602711,-0.9435391262,2.2158579785\H,-2.2497296423,0.0785877456,2.0393 17227\O,-1.5728929333,-1.206857846,-0.1875090636\O,-1.5348614006,-1.32 79334056,-1.4807482925\O,1.1624344892,1.2214448674,0.3293002934\O,1.01 95749217,2.2379521504,-0.6591274218\H,1.9129097686,2.2752296132,-1.015 8387646\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1824293\S2=0.75466 2\S2-1=0.\S2A=0.750014\RMSD=3.440e-09\RMSF=6.917e-06\ZeroPoint=0.19376 34\Thermal=0.2060815\Dipole=0.7045164,0.3019249,0.3355877\DipoleDeriv= 0.0663449,0.0163707,0.0349094,0.0183183,0.0659591,-0.0049007,0.0097796 ,0.0380159,-0.0690341,-0.0137049,0.0718836,-0.0630005,0.0086376,-0.063 7041,0.0037629,-0.0378388,0.0179811,-0.0598478,0.086271,-0.0491534,-0. 0293107,-0.0241231,-0.0308355,-0.0550279,-0.030327,-0.0498405,0.058839 4,-0.1369054,0.0227607,0.0310806,-0.025287,0.059022,0.0230959,0.049916 6,0.0176665,0.0609292,0.2829708,-0.0089233,0.0473436,0.0631145,0.41759 34,0.1340479,0.0736194,0.0850436,0.4436913,0.497126,0.2106879,-0.00025 85,0.1803127,0.4965276,-0.0556386,0.0409565,0.0399567,0.0856067,0.0105 916,-0.0330599,0.0457847,-0.0019203,0.0175983,0.0321019,0.0209712,-0.0 202326,-0.068728,0.010771,-0.0116052,-0.0135376,-0.037848,-0.0010422,0 .0453469,0.0034064,0.0315659,0.1088744,-0.0064954,-0.0531678,0.0124917 ,-0.0708615,-0.0581691,0.0086876,0.0099781,-0.0106005,0.0571652,0.0284 757,0.0245696,0.0021965,0.0194845,0.0518226,-0.0556738,0.0062013,-0.01 87185,-0.1162306,0.0242186,0.0086653,0.0242044,0.0509403,0.0748599,0.0 030819,0.0031243,0.0205645,0.0803065,-0.013051,-0.061929,0.0174404,-0. 1324026,-0.0638446,-0.0010919,0.0103821,-0.0205526,0.0512177,0.0255342 ,-0.0078345,-0.048316,-0.0013977,0.0590123,-0.0286295,0.0210559,-0.051 3076,-0.1279189,-0.0405395,0.0885491,-0.0183278,0.1164215,-0.0536783,0 .0595816,-0.0416216,0.0739581,0.0300889,0.0071624,-0.0163654,0.0055823 ,-0.021779,0.0039032,0.0048989,-0.0083991,-0.0189306,-0.094044,0.05473 18,-0.0555991,-0.0494759,-0.0502443,-0.0089541,-0.054003,-0.0265628,-0 .0323553,0.0412589,0.066512,0.0644021,-0.0327104,0.0614025,-0.0558222, 0.0778791,-0.0295492,0.0420854,0.0233902,-0.1210544,0.0204891,0.074690 2,0.0273137,0.0787306,0.0000379,0.0204993,0.0023668,0.0511784,-0.20685 89,-0.0469364,-0.0011879,0.0139552,-0.2625218,-0.0614193,-0.0195823,-0 .0412193,-0.4344996,-0.1996142,-0.0252627,-0.0302212,-0.0311773,-0.227 6564,-0.0293037,-0.0349065,-0.0623527,0.0279872,-0.4194966,-0.0970892, -0.0171921,-0.1528172,-0.3486331,-0.0293307,-0.0455884,-0.17613,-0.146 0251,-0.1706536,-0.1267315,-0.0156723,-0.0768299,-0.4470018,-0.0213115 ,-0.0159018,0.1062688,-0.2671786,0.1676639,0.0652795,0.0234873,0.06678 74,0.2968341,0.0038083,0.0203869,0.0267669,0.2629725\Polar=96.0404504, -1.821824,94.2298556,-0.9396866,-0.6101719,91.462274\PG=C01 [X(C6H13O4 )]\NImag=0\\0.05519233,-0.00254711,0.04810925,-0.03802956,-0.00546216, 0.34431786,-0.05411028,0.00035783,0.03502705,0.56230524,0.00068962,-0. 04616333,0.00473142,0.04694345,0.52547647,0.03759236,0.00146802,-0.317 82500,-0.02393170,0.03305276,0.58265913,0.00058504,0.00476896,0.001920 04,-0.07912419,-0.08156822,-0.03738655,0.08520286,0.00087192,0.0017114 1,0.00103556,-0.07822944,-0.25129125,-0.08971210,0.08682073,0.27269576 ,-0.01112942,-0.02776449,-0.00992921,-0.03566250,-0.09062976,-0.086090 93,0.03990596,0.09689686,0.09054100,-0.00224573,-0.00041879,-0.0001369 2,-0.30125957,-0.02316856,0.05449542,-0.00845405,0.00015012,0.00216317 ,0.32761242,0.00019065,-0.00114668,-0.00034252,-0.02607762,-0.04848291 ,0.00530719,-0.02688434,-0.00028066,0.00747271,0.02363745,0.05185268,0 .03128232,0.00329450,-0.00369626,0.05611863,0.00592164,-0.06119182,-0. 01257299,0.00016578,0.00197969,-0.05921599,-0.00859629,0.06131232,0.00 104143,-0.00402976,0.00238619,-0.11061880,0.04392785,-0.02555478,0.005 40985,-0.01006519,0.00589117,-0.01828665,0.02818402,-0.01387780,0.4595 7063,-0.00143625,-0.00060195,-0.00040569,0.04835871,-0.13095096,0.0404 3812,0.01236254,-0.02007671,0.01165238,-0.00172586,-0.00064336,-0.0025 0005,-0.04045220,0.42896995,-0.01808109,0.02730884,-0.01381664,-0.0273 3216,0.03523486,-0.10516441,0.00802139,-0.01125705,0.00410655,0.003960 27,-0.00515829,0.00147479,-0.02507899,-0.05183522,0.53458957,0.0010818 7,-0.00089911,0.00092457,-0.02041025,0.00643639,0.00308114,0.00044383, -0.00035705,-0.00020762,0.00022225,0.00090404,-0.00035816,-0.14584884, 0.02273415,0.02689304,0.46630598,-0.00052525,0.00117356,0.00000663,0.0 2813857,0.00294673,-0.00661387,0.00031601,-0.00069489,-0.00082116,0.00 299767,-0.00524055,0.00199409,0.01882079,-0.06810169,0.00239925,-0.014 84465,0.45551876,-0.00148303,0.00005567,0.00046068,-0.01435125,0.00056 687,0.00427079,0.00050358,-0.00052910,0.00020613,-0.00211042,0.0026940 2,-0.00107730,0.03131990,0.00310914,-0.09473935,0.01159573,-0.01821110 ,0.63784799,-0.00050516,0.00057155,-0.00067300,0.00156982,-0.00064924, 0.00078385,-0.00004561,0.00003708,-0.00005043,0.00021997,-0.00014232,- 0.00031711,-0.00537910,0.00111599,0.03400729,-0.05055363,-0.00034185,0 .01940288,0.06170120,0.00031188,0.00002702,0.00012656,0.00009491,0.000 17666,-0.00091200,-0.00005537,-0.00003325,-0.00003142,-0.00008670,-0.0 0002453,0.00013865,0.00214491,0.00216334,-0.00151680,0.00226957,-0.046 05728,0.00054202,0.00139354,0.05999813,0.00028754,-0.00038498,0.000301 12,-0.00038701,0.00029020,0.00078338,-0.00006886,0.00018372,0.00000297 ,-0.00004256,0.00005370,0.00016275,0.00118044,0.00100025,-0.01117082,0 .01722429,-0.00970389,-0.30799135,-0.01408778,0.01169026,0.33512028,0. 00010927,-0.00016490,-0.00008159,-0.00478693,-0.00171770,0.00192342,0. 00002552,-0.00003915,0.00021552,-0.00069885,0.00141043,-0.00069446,-0. 01802066,0.02341056,-0.01181702,-0.11014487,0.04415203,-0.02971144,-0. 00076118,0.00164163,-0.00028360,0.50674360,0.00006176,-0.00011389,0.00 010680,-0.00204566,-0.00014559,0.00032162,0.00000108,-0.00006022,0.000 10841,-0.00057741,0.00051757,-0.00002633,0.00614432,0.00289695,-0.0012 9937,0.03865237,-0.12625751,0.03181168,0.00114127,0.00190285,0.0010568 7,0.05953784,0.54471773,0.00015874,-0.00014670,0.00020254,0.00286471,0 .00063968,-0.00062953,-0.00014962,0.00012634,-0.00004702,0.00060428,-0 .00064390,0.00066924,0.00439289,-0.00984207,0.00541939,-0.02225359,0.0 3467015,-0.10762577,-0.01648874,0.02655537,-0.01136251,0.01236920,0.02 720134,0.56559599,0.00001369,0.00003658,0.00001243,0.00019995,-0.00003 906,-0.00013925,0.00005081,-0.00006139,-0.00001849,0.00003884,-0.00005 716,0.00002759,0.00012619,0.00030479,0.00067743,0.00964336,0.01283449, 0.00374786,0.00027676,-0.00053883,-0.00009149,-0.12305033,-0.12026987, -0.01333222,0.13974033,-0.00006394,-0.00003800,-0.00004831,-0.00009473 ,0.00000754,-0.00002038,-0.00008479,0.00008964,0.00005192,0.00005560,0 .00006759,-0.00003616,-0.00024264,-0.00130640,-0.00030010,-0.01462610, -0.02007920,-0.00546078,-0.00006267,0.00042775,0.00036571,-0.11765348, -0.23610384,-0.01845737,0.12792302,0.25668660,-0.00001074,0.00006251,- 0.00002796,0.00011308,-0.00002114,-0.00022344,0.00002780,-0.00004925,0 .00000051,0.00003033,-0.00004598,0.00001869,0.00005142,-0.00024652,0.0 0107565,0.00860060,0.01150355,0.00092139,0.00026661,-0.00059030,-0.000 03484,-0.01363370,-0.02001772,-0.05075435,0.01234496,0.02061562,0.0515 1140,0.00009042,-0.00011581,0.00011394,-0.00010496,0.00005364,0.000313 81,0.00001696,0.00004511,-0.00002277,-0.00009520,0.00003466,0.00003944 ,0.00081254,-0.00050417,-0.00122820,-0.00290544,-0.00432582,-0.0184446 3,-0.00117507,0.00273914,-0.00037673,-0.05274315,-0.00565642,-0.035188 17,-0.00268117,-0.00189326,-0.01663751,0.06137728,-0.00005402,0.000042 08,-0.00005359,0.00000153,0.00003698,0.00001835,0.00002235,-0.00001966 ,-0.00001894,0.00004351,-0.00003208,-0.00007775,-0.00075145,0.00022473 ,-0.00014927,0.00406607,0.00337899,0.02850300,0.00244903,-0.00391679,0 .00137263,-0.00689428,-0.05758182,-0.04689724,-0.00309068,-0.00394607, -0.02740929,0.00328156,0.05995770,0.00004578,-0.00007223,0.00010111,-0 .00021099,-0.00001786,0.00015077,-0.00000459,0.00004160,-0.00000828,-0 .00009164,0.00007923,0.00000289,0.00051830,0.00020416,-0.00079902,-0.0 0283340,-0.00095459,-0.01557813,-0.00132316,0.00191447,0.00027622,-0.0 3500516,-0.04552373,-0.29498888,-0.00023917,-0.00044490,-0.00189429,0. 03569465,0.04914205,0.32309730,0.00000104,-0.00000313,0.00000278,-0.00 053761,-0.00018212,0.00026983,0.00003196,-0.00002677,-0.00000528,-0.00 010401,0.00013823,-0.00009602,0.00043058,0.00190321,-0.00100147,-0.022 06124,0.00951730,0.00568857,0.00067096,-0.00120656,0.00086647,-0.17341 522,0.00993044,0.04871954,-0.01743299,0.00387411,0.00932163,0.00297454 ,-0.00030193,-0.00113992,0.50146671,-0.00004479,0.00002082,0.00000210, 0.00137345,0.00045384,-0.00042309,-0.00003707,0.00004824,-0.00004218,0 .00032576,-0.00036612,0.00020715,0.00105681,-0.00488703,0.00181251,0.0 2746940,-0.00471580,-0.01171592,-0.00050461,0.00129678,-0.00083672,0.0 0950381,-0.08189012,-0.00552628,-0.02477763,0.00590264,0.01359576,0.00 645068,-0.00097646,-0.00294647,0.00721074,0.57662137,0.00003481,-0.000 03113,0.00001603,-0.00120024,-0.00034187,0.00047839,0.00005208,-0.0000 2484,0.00001518,-0.00031841,0.00033034,-0.00018270,-0.00110860,0.00374 280,-0.00192917,-0.01330742,0.00004191,0.00660426,-0.00157291,0.000527 29,0.00123998,0.05076286,-0.00643960,-0.10600048,-0.00201543,0.0004057 1,0.00093329,0.03138047,-0.00374368,-0.01336619,0.04046437,-0.00742598 ,0.55550557,-0.00002493,-0.00001356,-0.00002265,0.00000529,-0.00001011 ,-0.00001258,-0.00004408,0.00004556,0.00002479,0.00002332,0.00002809,- 0.00000172,0.00003986,-0.00034758,-0.00000482,-0.00004540,-0.00243151, -0.00007315,0.00000767,0.00019464,-0.00016202,-0.01758916,-0.02546780, -0.00253099,-0.00476441,0.00170005,0.00316789,0.00122548,0.00019019,-0 .00009271,-0.12512943,-0.12021803,-0.01129044,0.13800975,0.00000327,-0 .00000538,0.00000197,-0.00006834,-0.00001260,0.00002832,0.00000323,0.0 0000677,0.00000217,-0.00002712,0.00002134,-0.00000949,-0.00002468,0.00 009521,-0.00010559,-0.00017026,-0.00025759,0.00049450,-0.00014539,-0.0 0001060,0.00004180,0.00268713,0.00507024,0.00056095,0.00152579,0.00083 249,-0.00021020,-0.00058691,0.00027286,0.00046450,-0.12205222,-0.23416 428,-0.01619384,0.13286307,0.25251787,-0.00000586,-0.00000327,-0.00000 245,-0.00000115,0.00000286,0.00000639,-0.00000117,-0.00000249,0.000005 75,0.00000545,0.00000130,-0.00000558,-0.00008882,0.00012039,-0.0000772 9,-0.00073413,0.00000340,0.00029994,-0.00004947,-0.00016005,-0.0000700 0,0.00879266,0.01403745,0.00088658,0.00308073,-0.00071955,-0.00077453, -0.00051945,0.00059741,0.00032839,-0.01206519,-0.01738864,-0.05039692, 0.00955225,0.01832833,0.04992765,-0.00001353,0.00002457,-0.00001587,0. 00002313,-0.00000168,-0.00008134,0.00000225,-0.00001835,0.00000508,0.0 0002512,-0.00001463,0.00001041,0.00006166,-0.00021477,0.00010982,0.001 91239,-0.00082549,0.00170969,-0.00007879,0.00035044,-0.00078947,0.0027 9504,0.00780718,0.03116716,0.00137350,-0.00038422,-0.00049743,-0.00545 921,0.00104662,0.00274055,-0.05188826,-0.00798509,-0.03372191,-0.00268 828,-0.00207501,-0.01715748,0.05654190,0.00002285,-0.00000545,0.000012 35,-0.00000144,-0.00001716,-0.00000174,0.00000189,0.00000096,-0.000003 70,-0.00001639,0.00000262,0.00001009,0.00005848,0.00012669,0.00017404, -0.00047029,0.00017438,-0.00152244,0.00043317,-0.00024326,0.00029544,- 0.00028671,-0.00155940,-0.00293191,0.00015241,0.00021434,0.00059730,0. 00060654,0.00075786,-0.00016279,-0.00786228,-0.06215468,-0.05795918,-0 .00261739,-0.00492399,-0.02711183,0.00734201,0.06162996,0.00000776,-0. 00001478,0.00001265,0.00009177,0.00003312,0.00002285,-0.00001046,0.000 02157,-0.00000915,0.00001259,-0.00002069,0.00000485,0.00000545,-0.0000 4971,0.00021122,-0.00115995,0.00062915,0.00048390,0.00045364,-0.000732 66,0.00046710,-0.00147866,-0.00291044,-0.01464997,0.00005939,0.0003974 1,0.00036544,0.00308322,0.00000969,0.00018524,-0.03180492,-0.05775247, -0.29379992,-0.00025567,0.00003692,-0.00072898,0.03226542,0.06393439,0 .31984459,0.00002348,-0.00001590,0.00000053,-0.00059107,-0.00020905,0. 00021817,0.00002285,-0.00000663,0.00001949,-0.00015077,0.00017268,-0.0 0008564,-0.00013018,0.00181589,-0.00076443,-0.00567005,-0.00100698,0.0 0372560,0.00010616,-0.00038645,0.00030029,-0.01448378,0.02236887,-0.01 411914,0.00067987,-0.00049797,-0.00080409,0.00122700,-0.00000305,0.000 16635,-0.11454010,0.10011897,-0.05890927,0.00983049,-0.01330335,0.0090 7615,-0.00258781,0.00238343,-0.00145584,0.12564634,-0.00001643,-0.0000 0012,-0.00000760,0.00012474,0.00004795,-0.00006231,-0.00002649,0.00001 682,0.00000694,0.00004036,-0.00002083,0.00002077,-0.00028990,-0.000290 05,0.00016115,-0.00008683,0.00035992,-0.00063885,-0.00008732,0.0000377 7,-0.00005654,-0.00018063,-0.00180823,0.00099836,0.00018148,0.00052053 ,-0.00027640,0.00015076,-0.00014901,-0.00034130,0.10156440,-0.19684283 ,0.08791210,0.01424742,-0.01931768,0.01235100,-0.00507839,0.00651235,- 0.00360568,-0.11141480,0.21027370,0.00000300,0.00000497,0.00000021,0.0 0030286,0.00007111,-0.00010122,-0.00000731,0.00000897,-0.00000738,0.00 006207,-0.00007707,0.00004338,0.00030448,-0.00072282,0.00067711,0.0026 4884,-0.00013798,-0.00168854,0.00019636,-0.00009760,0.00040325,0.00851 258,-0.01318853,0.00666361,-0.00079793,0.00024248,0.00037490,-0.000677 04,-0.00026525,0.00060613,-0.06027598,0.08873295,-0.09953233,0.0021619 0,-0.00288593,0.00061840,-0.01522889,0.02437096,-0.01266094,0.06285803 ,-0.09631763,0.10443776,-0.00139754,0.00239768,-0.00161876,0.00213809, 0.00159507,-0.01601975,0.00038533,-0.00056616,0.00017303,0.00035894,0. 00013488,-0.00134279,-0.08492309,0.00122863,0.02566275,-0.00520503,0.0 0075076,0.03577890,-0.00637036,-0.00024139,0.00140526,-0.00100468,-0.0 0060655,0.00029100,-0.00008305,0.00030997,-0.00015091,-0.00097720,0.00 065298,0.00116031,0.00040663,0.00011636,0.00049891,0.00007030,-0.00002 494,0.00002570,-0.00017143,-0.00006314,-0.00005684,-0.00003262,0.00005 388,-0.00014446,0.59064659,0.00307147,-0.00426716,0.00285366,-0.001970 96,-0.00035855,0.03106502,-0.00021511,0.00100113,-0.00017356,-0.000552 89,0.00045001,-0.00035546,0.00081268,-0.07895219,0.01899481,0.00053485 ,0.00168532,-0.00033355,-0.00015516,-0.00000387,-0.00022910,-0.0004712 5,-0.00022092,-0.00068220,0.00010267,-0.00007344,-0.00062848,0.0004796 6,0.00061835,0.00022919,0.00011871,-0.00010577,0.00030814,-0.00006285, -0.00002288,0.00003274,-0.00010309,0.00000205,0.00012103,0.00002446,-0 .00000340,-0.00002064,-0.00153120,0.59292494,-0.00054465,0.00112128,-0 .00002306,-0.00008386,0.00654788,-0.01940907,0.00030316,-0.00064038,0. 00012620,0.00094532,-0.00125171,0.00063220,0.01511103,0.00979540,-0.18 951996,0.00897294,0.00163403,-0.00957525,-0.00038059,-0.00008294,0.000 90845,0.00010548,-0.00023188,0.00058918,0.00017155,0.00003998,0.000228 66,0.00006206,-0.00035292,-0.00028717,-0.00028599,0.00058389,-0.000440 73,0.00006671,-0.00000200,-0.00003213,0.00011540,-0.00002485,-0.000054 50,-0.00016359,0.00001249,0.00007653,0.01449375,0.00065004,0.48585117, 0.00003822,0.00019099,0.00006328,-0.00024147,-0.00001330,-0.00012178,0 .00022369,0.00024799,-0.00028365,0.00008865,-0.00013005,-0.00008139,0. 00127765,0.00421945,0.00123602,0.00011326,0.00021503,-0.00012799,0.000 15380,-0.00005539,-0.00013949,0.00020278,0.00026426,0.00017785,-0.0000 6349,-0.00013213,0.00001278,-0.00009577,0.00010627,-0.00015083,-0.0000 7229,-0.00009147,-0.00010700,-0.00003874,-0.00000254,0.00001972,0.0000 4005,-0.00000695,-0.00003148,0.00001313,-0.00000900,0.00000618,-0.1116 3858,-0.10217895,-0.05820753,0.11780318,0.00003350,0.00008220,-0.00012 176,0.00024353,-0.00008855,0.00004805,0.00003409,0.00011277,0.00043043 ,0.00003912,0.00002680,0.00009001,0.00187524,-0.00017398,0.00047700,-0 .00070839,-0.00026692,-0.00081097,0.00011896,-0.00008419,-0.00000362,- 0.00013850,-0.00017154,-0.00047938,-0.00001208,0.00022197,0.00016618,0 .00016530,-0.00020510,0.00022408,0.00012202,0.00013164,0.00016120,0.00 004184,-0.00000476,-0.00003332,-0.00006938,0.00000375,0.00005104,0.000 00390,-0.00000745,-0.00000750,-0.10121055,-0.20429944,-0.08982947,0.11 123878,0.21925446,0.00033420,0.00013472,0.00020262,-0.00006146,-0.0003 3236,0.00098389,-0.00018586,0.00071050,-0.00035151,0.00013066,0.000026 40,-0.00005658,-0.01697247,-0.02591775,-0.01025991,-0.00051646,-0.0013 2768,0.00040332,-0.00028326,0.00000518,0.00015661,0.00029006,0.0000508 4,0.00007388,-0.00013369,0.00016882,-0.00002597,0.00010587,-0.00015268 ,-0.00002452,0.00000349,-0.00000381,0.00000828,0.00004824,-0.00000715, 0.00000061,-0.00002150,0.00000307,0.00000578,-0.00000146,0.00002734,-0 .00000386,-0.05643441,-0.08737928,-0.09764797,0.06199553,0.09769010,0. 10639367,0.00057307,0.00011125,0.00008746,0.00019164,0.00007302,0.0001 7231,-0.00011089,0.00019868,0.00008479,0.00048955,-0.00016300,0.000285 56,0.00051979,-0.00559619,0.00033481,0.00043904,-0.00075901,-0.0001897 8,0.00005245,0.00015394,-0.00008168,-0.00107411,0.00020511,0.00104548, -0.00010875,0.00012432,0.00011061,-0.00161886,0.00005951,0.00048127,-0 .00008841,-0.00003476,-0.00006582,0.00004084,0.00000234,-0.00000479,0. 00006434,-0.00000551,-0.00005596,0.00001372,-0.00000344,0.00000952,-0. 07998815,0.08129046,-0.03373417,0.00587889,-0.01387504,0.00751750,0.08 404314,0.00026746,0.00004387,-0.00008708,-0.00047983,0.00047330,0.0005 3402,0.00001501,0.00035544,-0.00020958,-0.00000459,-0.00000677,-0.0001 1149,-0.00075860,-0.00073231,-0.00064600,0.00061292,-0.00051302,0.0005 4320,-0.00010564,0.00007566,-0.00001056,0.00139224,0.00032118,0.000141 51,0.00007568,-0.00006899,0.00000914,-0.00020565,-0.00010927,-0.000684 83,-0.00027060,0.00006946,-0.00048058,0.00004583,0.00001673,0.00000411 ,0.00016502,-0.00002490,-0.00013135,-0.00003592,0.00001345,0.00003400, 0.08036445,-0.24899283,0.08829132,0.00954096,-0.01854291,0.00945004,-0 .08958076,0.26775239,-0.00107818,0.00162381,-0.00083484,0.00175914,-0. 00144307,-0.00661710,0.00017619,-0.00011295,0.00019456,-0.00000471,-0. 00019404,0.00006915,-0.01336702,0.03007382,-0.01173423,-0.00101254,0.0 0040206,0.00069903,-0.00005068,-0.00007039,0.00002222,0.00057674,0.000 25257,0.00003325,0.00021481,-0.00049860,-0.00040936,0.00052377,-0.0000 4294,0.00025079,0.00006687,-0.00030581,0.00018015,-0.00014423,-0.00000 641,0.00005302,-0.00009604,0.00003915,0.00005566,0.00003376,0.00001094 ,-0.00002148,-0.03271805,0.08503071,-0.08588652,0.00667799,-0.01243904 ,0.00571824,0.03614251,-0.09602148,0.09339259,0.00033019,0.00010707,-0 .00009976,0.00071510,0.00023513,-0.00116030,-0.00007311,0.00001962,0.0 0014204,0.00058043,-0.00030877,0.00005200,-0.00494147,0.00026069,0.000 29912,0.00108930,0.00008218,0.00043663,-0.00029382,-0.00007184,0.00005 380,0.00002891,-0.00027034,-0.00022788,0.00002363,0.00000924,-0.000012 51,0.00016161,-0.00002523,0.00024354,0.00008331,0.00004089,0.00010363, -0.00001131,-0.00001746,0.00000425,-0.00006563,0.00000092,0.00003610,- 0.00002871,0.00001734,-0.00001306,-0.30485680,0.02157399,0.05603553,-0 .01328780,0.00250118,0.00327610,-0.00897425,-0.00024194,0.00181749,0.3 2876965,0.00008556,-0.00010050,-0.00011668,-0.00071185,-0.00004164,0.0 0041101,-0.00020110,-0.00010480,0.00001171,0.00008358,0.00019010,0.000 51724,-0.00109526,-0.00151946,-0.00061792,-0.00009733,-0.00028070,0.00 044772,-0.00015498,0.00008802,0.00000313,0.00042097,0.00020732,0.00003 819,-0.00007181,0.00015012,0.00020867,-0.00017538,-0.00021091,-0.00029 603,-0.00013243,0.00007802,-0.00022611,0.00005300,0.00000253,-0.000020 67,0.00009614,-0.00001544,-0.00005951,-0.00002331,0.00000638,0.0000184 6,0.02223187,-0.04933614,-0.00377861,-0.02412841,0.00314837,0.00659955 ,0.02744062,-0.00105336,-0.00680509,-0.02405215,0.04813674,-0.00028107 ,-0.00026828,0.00029602,0.00136130,-0.00067677,0.00152121,-0.00010221, 0.00011999,0.00000013,-0.00085097,0.00043873,-0.00059101,0.03542573,-0 .00219188,-0.00908634,-0.00193435,-0.00074466,-0.00694805,0.00201610,0 .00002099,-0.00045190,-0.00070967,0.00040337,-0.00043000,0.00001059,-0 .00005489,-0.00000809,0.00015068,0.00002193,0.00038476,0.00014451,-0.0 0015105,0.00024012,-0.00003107,0.00001186,-0.00001260,-0.00008048,0.00 003704,0.00008950,0.00008177,-0.00002521,0.00000445,0.05266179,-0.0038 9128,-0.05829230,-0.01429708,0.00285768,0.00282493,-0.01202964,-0.0002 7190,0.00211843,-0.06105092,0.00323618,0.06580721,0.00056587,-0.000705 15,-0.00080248,0.00454178,0.00520800,0.00517740,-0.00024162,0.00213197 ,-0.00104504,0.00131662,0.00030238,0.00050956,-0.06398175,-0.03777526, 0.01759589,-0.01533488,-0.03338472,-0.01675816,0.00237663,-0.00016584, 0.00156781,-0.00050920,0.00167865,-0.00118357,-0.00241027,-0.00084179, -0.00063297,-0.00038966,-0.00043410,0.00007840,0.00006411,-0.00083082, -0.00007209,-0.00015935,-0.00000937,0.00012596,-0.00005005,0.00007896, 0.00011958,0.00013331,0.00003641,-0.00001596,0.00183418,0.00212721,-0. 00185994,0.00009312,-0.00001549,0.00133206,0.00022659,-0.00025255,0.00 021184,0.00045163,0.00040800,0.00011145,0.09464046,-0.00106843,0.00200 052,-0.00006445,-0.01514633,-0.04989384,-0.01469511,0.00508202,-0.0052 2337,0.00411950,-0.00094748,0.00283069,-0.00076946,-0.03943860,-0.1140 9659,0.03360368,-0.01310039,-0.01833323,-0.00513275,0.00090813,0.00006 474,-0.00032150,0.00144542,-0.00043908,-0.00002473,0.00081620,0.001174 09,0.00012127,0.00016076,0.00007806,0.00016258,0.00010375,0.00037633,0 .00032502,0.00029820,0.00001275,-0.00009386,-0.00003705,-0.00003832,0. 00000189,0.00001316,0.00003192,-0.00002210,-0.00145259,-0.00315717,-0. 00886032,0.00037018,0.00033039,0.00159656,0.00051914,0.00048954,0.0007 7129,-0.00003017,0.00039360,0.00072937,0.08879861,0.23474794,0.0003192 3,-0.00031985,-0.00089116,0.00454965,0.00235452,0.00450588,-0.00076455 ,0.00109100,-0.00108492,-0.00056469,0.00038072,0.00039119,0.01197449,0 .01677511,-0.06037485,-0.00560341,0.00162659,0.00115676,0.00009883,-0. 00029848,-0.00039399,-0.00018758,0.00108295,-0.00014756,-0.00073417,-0 .00097617,0.00006177,-0.00015928,-0.00038425,0.00011255,0.00013891,-0. 00050031,-0.00021985,-0.00021524,-0.00000709,0.00012413,-0.00008022,0. 00005934,0.00013667,0.00003506,0.00001132,-0.00000243,-0.01847815,-0.0 3826165,-0.02721481,0.00153405,-0.00006756,-0.00676279,-0.00043305,-0. 00097905,0.00213648,-0.00035677,-0.00012373,0.00181430,-0.02204188,0.0 2647207,0.53999936,-0.00049894,0.00018508,0.00043966,0.00175276,0.0015 6241,-0.00003467,-0.00001437,0.00000202,-0.00001524,0.00014523,-0.0002 7282,-0.00016361,-0.00081651,0.00664238,-0.01812115,-0.00297145,-0.001 84050,0.00101112,-0.00090871,-0.00077259,-0.00291483,0.00014420,-0.000 09829,-0.00043343,-0.00048169,0.00007131,-0.00010139,-0.00009964,0.000 09756,-0.00009776,0.00014416,0.00007076,0.00012046,0.00004039,-0.00003 373,-0.00002987,0.00012300,-0.00003916,-0.00004952,-0.00003881,0.00002 446,-0.00004838,-0.00071037,-0.00305656,-0.00123860,0.00049790,-0.0000 5195,-0.00076061,-0.00017125,-0.00014896,0.00015334,0.00020274,-0.0001 1139,-0.00035638,-0.01352941,-0.02282415,0.02913548,0.01639843,0.00029 415,-0.00069250,-0.00235655,-0.00012423,-0.00194888,-0.00022916,-0.000 07276,0.00077187,-0.00122604,0.00031025,-0.00025928,-0.00022505,0.0087 2708,0.00278018,-0.04254962,-0.00134623,0.00109110,-0.00038473,-0.0002 7819,-0.00077702,-0.00087478,-0.00024651,-0.00054058,-0.00007835,0.000 06488,0.00025359,-0.00001477,0.00006433,0.00014362,-0.00001971,0.00000 948,0.00016287,-0.00008181,0.00007049,0.00000716,0.00000514,-0.0000550 3,-0.00003746,0.00004045,-0.00007056,0.00001995,0.00000878,-0.00428547 ,-0.00706034,-0.00265683,0.00051799,0.00054591,-0.00227105,-0.00026180 ,0.00030124,-0.00013194,0.00012203,-0.00018143,0.00012005,-0.02491121, -0.05250907,-0.00935132,0.02066006,0.05723638,0.00048565,-0.00051857,0 .00094199,0.00045545,0.00477570,0.00214614,-0.00033464,0.00121415,0.00 027709,0.00078336,-0.00073355,-0.00015225,-0.01089717,-0.02499054,-0.0 4220688,0.00253669,0.00119031,0.00109083,-0.00109069,0.00021803,0.0002 2156,-0.00028045,-0.00082970,0.00023918,-0.00032291,0.00089465,-0.0004 1407,0.00039807,0.00030041,0.00012818,0.00000137,0.00040081,0.00020777 ,0.00017709,0.00000715,-0.00010178,-0.00001097,-0.00003795,-0.00004520 ,-0.00003988,-0.00000631,0.00000051,-0.00462816,-0.00717859,0.00099908 ,0.00093293,0.00057586,-0.00211927,0.00016661,0.00044169,0.00049748,0. 00033410,0.00011539,-0.00003535,0.01584351,-0.03824543,-0.45346157,-0. 00524036,0.06259821,0.49116829,-0.00056465,-0.00014550,-0.00029002,0.0 0215646,0.00067798,-0.00034324,-0.00144613,0.00004264,-0.00001125,0.00 051157,-0.00016500,0.00014638,-0.01599410,-0.03489312,-0.01528866,-0.1 0023430,-0.04947653,-0.04900863,-0.00187026,-0.00733455,-0.00371183,0. 00787652,0.00658933,0.00330765,-0.00106532,0.00198369,-0.00153424,0.00 037673,-0.00001049,-0.00017246,-0.00185199,0.00071778,0.00027230,0.001 13949,0.00179572,0.00024382,0.00004514,0.00025730,0.00015555,0.0006643 9,0.00089734,0.00021374,0.00133875,0.00015808,0.00011768,-0.00090612,- 0.00022084,0.00032745,-0.00034852,-0.00033187,0.00005755,0.00004493,0. 00011135,-0.00015881,-0.00976675,-0.00449325,0.00159000,0.00083904,0.0 0080740,0.00103226,0.15936985,0.00012969,-0.00010506,-0.00014622,0.000 70954,-0.00009723,0.00041932,0.00003864,0.00062849,0.00012083,-0.00003 912,0.00036857,0.00007885,-0.01557187,-0.01468012,-0.00449130,-0.06994 011,-0.13532656,-0.06081034,-0.00734312,-0.01872967,-0.00623714,-0.007 44112,-0.04151366,-0.00320210,0.00233852,-0.00244754,0.00152685,-0.000 64292,0.00123865,-0.00076830,-0.00094814,0.00088784,-0.00076231,0.0005 4292,-0.00065308,-0.00011396,-0.00010210,-0.00027472,0.00015904,-0.000 36488,0.00024909,0.00038775,0.00017189,0.00025174,-0.00092307,-0.00015 423,0.00007600,0.00083408,0.00000153,0.00002659,0.00001029,0.00016113, 0.00040131,0.00026524,-0.00147482,0.00056695,0.00146252,-0.00005850,0. 00066342,-0.00013934,0.10163524,0.36481192,0.00007082,0.00000215,-0.00 009090,0.00040100,-0.00071398,0.00005019,-0.00049434,0.00069601,0.0001 6362,0.00007506,0.00030663,-0.00001911,-0.00130007,0.00058562,0.003434 36,-0.03365689,-0.01799305,-0.11278450,-0.02093407,-0.03529596,-0.0126 0813,0.00757231,0.01568878,0.00464694,-0.00184551,0.00367139,-0.001060 38,0.00107570,0.00054722,0.00074992,0.00052966,-0.00052243,0.00035326, -0.00008776,-0.00042907,0.00008048,-0.00020296,0.00020979,0.00002499,- 0.00001431,-0.00006986,0.00006133,-0.00047026,0.00020668,-0.00090152,0 .00107286,0.00071952,0.00033670,0.00019243,0.00026669,-0.00001644,-0.0 0003960,0.00033245,0.00063392,0.00138706,0.00031335,0.00021920,-0.0014 9021,-0.00027118,0.00039163,0.07104707,-0.07859696,0.29498564,-0.00030 022,0.00017574,0.00066186,-0.00343391,-0.00029519,0.00040320,-0.002787 97,-0.00084185,0.00019036,-0.00030454,-0.00062013,0.00035837,-0.000077 17,-0.00193246,-0.00015614,0.00238027,-0.00594450,0.01912057,0.0010123 2,0.00027248,-0.00033168,-0.00029206,0.00014672,0.00079087,0.00022020, 0.00023767,-0.00001546,0.00011097,-0.00040986,0.00018527,0.00028952,-0 .00018529,-0.00013359,0.00026732,-0.00009565,-0.00016686,0.00002432,0. 00008150,0.00008060,0.00006953,-0.00004383,-0.00004856,0.00003667,0.00 004558,-0.00001424,-0.00002508,-0.00013737,-0.00006850,-0.00004456,-0. 00006333,0.00003779,-0.00000865,-0.00001521,-0.00002563,-0.00013252,-0 .00002029,0.00027008,-0.00013500,-0.00000221,-0.00031215,-0.05455990,- 0.01063049,-0.01149162,0.52911312,-0.00016507,0.00000119,0.00033372,-0 .00159270,-0.00006714,-0.00025026,-0.00003359,0.00024558,-0.00006672,- 0.00020193,0.00006925,0.00022296,0.00091472,0.00053072,0.00017369,0.01 503035,-0.03951421,0.03092595,0.00187626,0.00404127,0.00316607,-0.0099 4215,-0.00690359,-0.00192020,0.00234996,-0.00245361,0.00114069,-0.0000 9321,0.00029944,-0.00008659,-0.00108065,0.00013959,0.00010153,0.000377 24,0.00044130,-0.00009391,0.00012768,0.00004124,-0.00008773,0.00028195 ,0.00010737,-0.00001036,-0.00023769,-0.00016075,-0.00005051,0.00000141 ,-0.00003806,0.00010019,0.00013284,0.00011152,-0.00014392,-0.00013522, 0.00006585,0.00007627,0.00030203,0.00063554,-0.00006450,-0.00008694,-0 .00001359,-0.00000341,0.01074363,-0.14071208,0.08984016,-0.00647468,0. 20516991,0.00004519,-0.00014616,0.00015014,0.00045889,-0.00004874,-0.0 0047739,0.00102111,0.00014431,0.00005678,0.00018055,0.00011159,0.00014 419,-0.00039728,0.00063145,0.00028984,0.00091925,0.00108670,0.00461109 ,0.00038971,-0.00150287,0.00390357,0.00293130,-0.00131209,0.00176342,- 0.00067740,0.00031625,0.00007865,0.00027460,-0.00103176,0.00064920,0.0 0039491,-0.00001335,-0.00001656,-0.00012354,-0.00029227,-0.00026271,-0 .00007227,0.00019450,0.00014095,-0.00016231,-0.00006695,0.00010865,-0. 00017701,-0.00031743,-0.00012721,-0.00018463,0.00026468,0.00012991,-0. 00004920,-0.00008603,0.00009009,0.00012211,0.00008414,0.00014316,0.000 44807,0.00014150,0.00011283,0.00018199,-0.00002110,0.00011001,-0.03257 772,0.13446336,-0.15636824,-0.15207339,-0.14506974,0.21785045,0.000015 07,0.00013141,0.00013081,-0.00038021,0.00045168,0.00035504,-0.00005892 ,-0.00040144,-0.00036370,-0.00003353,-0.00030165,-0.00002257,-0.000271 88,0.00052087,0.00007631,-0.00224618,-0.00211802,-0.00178255,-0.000206 02,-0.00065157,0.00058313,0.00064836,0.00046315,0.00001797,-0.00024567 ,0.00028871,-0.00001674,-0.00002821,-0.00004210,0.00004738,0.00055804, 0.00025415,0.00013325,-0.00020509,-0.00024358,-0.00010246,-0.00002887, -0.00005021,-0.00001178,-0.00017636,-0.00010152,-0.00002199,0.00014341 ,-0.00004181,0.00001256,-0.00005498,0.00002214,0.00007850,-0.00000532, 0.00000070,0.00002165,0.00006011,0.00003949,-0.00005566,0.00026115,0.0 0004319,-0.00002676,0.00008829,0.00000607,0.00001028,0.01424519,0.0089 8234,-0.01139639,-0.47142265,-0.01209423,0.17912708,0.45934427,-0.0001 1248,0.00002812,0.00000184,0.00019686,-0.00005984,-0.00019177,-0.00028 770,0.00009993,0.00011370,0.00008341,0.00010654,0.00004580,0.00005325, -0.00077498,-0.00041330,-0.00206336,-0.00068963,0.00585673,-0.00007449 ,-0.00041952,-0.00086096,-0.00042568,-0.00032383,-0.00009944,0.0002120 5,-0.00003180,-0.00003749,-0.00003258,0.00009787,-0.00014253,-0.000425 53,-0.00008636,-0.00014512,0.00047030,0.00007561,0.00025743,0.00000464 ,-0.00017144,-0.00007069,0.00015553,0.00024240,-0.00012703,0.00021127, 0.00008131,0.00000920,-0.00001088,-0.00005136,-0.00000563,-0.00003325, -0.00000603,0.00000102,0.00002171,-0.00002400,-0.00006279,-0.00027111, -0.00004239,0.00001783,0.00007949,0.00004286,-0.00004896,-0.02934633,- 0.01563085,0.02050604,0.02675268,-0.02203672,0.01247001,0.00484220,0.0 3957409,-0.00002379,0.00005612,0.00013452,-0.00028120,0.00000292,0.000 15091,0.00015184,-0.00012821,-0.00014776,-0.00011222,-0.00013853,0.000 06728,0.00008150,0.00057362,-0.00039960,0.00018082,-0.00067982,-0.0010 4787,-0.00031337,-0.00044733,0.00011407,-0.00016878,-0.00034330,-0.000 14713,0.00000031,-0.00015273,0.00005694,0.00003751,0.00006688,-0.00007 699,0.00006185,0.00021934,0.00010258,-0.00015027,0.00017057,0.00013366 ,-0.00006671,-0.00018106,-0.00010272,0.00000476,-0.00003778,-0.0000580 3,0.00008818,-0.00004080,0.00000073,0.00000365,0.00003679,0.00001396,0 .00001323,0.00000422,0.00000882,0.00000434,0.00002053,-0.00002249,-0.0 0009650,-0.00012837,-0.00021718,0.00005395,-0.00002867,0.00011664,0.02 458540,0.01646291,-0.02228295,0.14273888,0.02176660,-0.07308084,-0.166 79336,-0.03707391,0.09668345\\-0.00000062,0.00000071,0.00000307,-0.000 00840,0.00000785,-0.00000160,-0.00000265,-0.00000810,-0.00000123,0.000 00577,-0.00000088,-0.00000468,-0.00001314,0.00000585,-0.00000259,-0.00 000710,-0.00000545,0.00000224,0.00000410,0.00000149,0.00000223,-0.0000 0403,0.00000080,0.00000621,0.00000268,0.00000463,-0.00000119,-0.000003 42,-0.00000071,-0.00000512,0.00000566,0.00000188,-0.00000147,-0.000002 86,-0.00000383,0.00000208,0.00000262,0.00000301,0.00000710,0.00000035, 0.00000384,-0.00000150,0.00000145,-0.00000349,0.00000272,-0.00000389,- 0.00000775,-0.00000116,-0.00000004,-0.00000153,-0.00000117,0.00000503, -0.00000369,-0.00000288,0.00000757,0.00000623,0.00002559,0.00000925,-0 .00000092,-0.00002573,0.00000057,-0.00000648,-0.00000617,0.00001720,0. 00000593,-0.00000436,-0.00001611,0.00000061,0.00000963\\\@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 4 days 18 hours 46 minutes 21.1 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 09:17:44 2017.