Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182095/Gau-43168.inp" -scrdir="/scratch/8182095/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 43179. 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 24-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=24-hp-avtz-r21.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.72031 0.52796 1.40323 6 -2.42999 -0.47862 1.08703 1 -2.21351 -1.06861 1.98499 1 -3.27714 -0.94395 0.5704 6 -1.20373 -0.44036 0.168 6 -0.03631 0.29416 0.86247 1 0.21676 -0.2318 1.7925 1 -0.39309 1.28775 1.15313 6 1.23699 0.47454 0.03647 1 1.01726 0.54285 -1.03202 6 2.10235 1.64265 0.49099 1 2.31843 1.57893 1.56407 1 1.57741 2.58452 0.29655 1 3.04706 1.65197 -0.06078 6 -0.84069 -1.84996 -0.31575 1 -0.49805 -2.45447 0.53028 1 -0.04205 -1.82828 -1.06144 1 -1.71665 -2.33432 -0.75992 8 -1.52451 0.22476 -1.08409 8 -1.8818 1.61715 -0.81369 1 -2.78222 1.63419 -1.18343 8 2.01202 -0.77905 0.20819 8 2.9561 -0.91302 -0.70703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(2,3) 1.096 estimate D2E/DX2 ! ! R3 R(2,4) 1.096 estimate D2E/DX2 ! ! R4 R(2,5) 1.5329 estimate D2E/DX2 ! ! R5 R(5,6) 1.5442 estimate D2E/DX2 ! ! R6 R(5,15) 1.5339 estimate D2E/DX2 ! ! R7 R(5,19) 1.4536 estimate D2E/DX2 ! ! R8 R(6,7) 1.098 estimate D2E/DX2 ! ! R9 R(6,8) 1.095 estimate D2E/DX2 ! ! R10 R(6,9) 1.5284 estimate D2E/DX2 ! ! R11 R(9,10) 1.093 estimate D2E/DX2 ! ! R12 R(9,11) 1.5231 estimate D2E/DX2 ! ! R13 R(9,22) 1.4838 estimate D2E/DX2 ! ! R14 R(11,12) 1.0965 estimate D2E/DX2 ! ! R15 R(11,13) 1.0957 estimate D2E/DX2 ! ! R16 R(11,14) 1.0941 estimate D2E/DX2 ! ! R17 R(15,16) 1.0948 estimate D2E/DX2 ! ! R18 R(15,17) 1.0929 estimate D2E/DX2 ! ! R19 R(15,18) 1.0951 estimate D2E/DX2 ! ! R20 R(19,20) 1.4627 estimate D2E/DX2 ! ! R21 R(20,21) 0.9735 estimate D2E/DX2 ! ! R22 R(22,23) 1.3217 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.1089 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7659 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2546 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.079 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.2804 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2628 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.3044 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.8225 estimate D2E/DX2 ! ! A9 A(2,5,19) 110.5672 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.5791 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.6671 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.5993 estimate D2E/DX2 ! ! A13 A(5,6,7) 109.1055 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.7376 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.2885 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.5538 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.8001 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.9273 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.605 estimate D2E/DX2 ! ! A20 A(6,9,11) 113.7378 estimate D2E/DX2 ! ! A21 A(6,9,22) 105.8366 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.9778 estimate D2E/DX2 ! ! A23 A(10,9,22) 105.7207 estimate D2E/DX2 ! ! A24 A(11,9,22) 108.4595 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.0657 estimate D2E/DX2 ! ! A26 A(9,11,13) 109.5184 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.281 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.5447 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.8987 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.4737 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.7421 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.7102 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.1859 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.0308 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.6367 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.4555 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.2828 estimate D2E/DX2 ! ! A38 A(19,20,21) 99.9256 estimate D2E/DX2 ! ! A39 A(9,22,23) 112.2471 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 55.6888 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.6532 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -65.7856 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -64.264 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 62.3941 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 174.2617 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.4559 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -56.886 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 54.9816 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 59.5605 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -55.7403 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -176.9692 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -65.5421 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 179.1571 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 57.9282 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -178.4323 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 66.267 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -54.962 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.7842 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 173.4237 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 52.7987 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.0404 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -61.7517 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.6234 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.7155 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 55.9234 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.7016 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 63.1977 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -58.6525 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -179.1175 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 29.5771 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 156.0757 estimate D2E/DX2 ! ! D33 D(5,6,9,22) -84.9586 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 153.2055 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -80.2959 estimate D2E/DX2 ! ! D36 D(7,6,9,22) 38.6699 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -91.5511 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 34.9476 estimate D2E/DX2 ! ! D39 D(8,6,9,22) 153.9133 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 52.8159 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -67.0612 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 173.6377 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 179.6429 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 59.7658 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -59.5353 estimate D2E/DX2 ! ! D46 D(22,9,11,12) -64.641 estimate D2E/DX2 ! ! D47 D(22,9,11,13) 175.4819 estimate D2E/DX2 ! ! D48 D(22,9,11,14) 56.1808 estimate D2E/DX2 ! ! D49 D(6,9,22,23) 163.5555 estimate D2E/DX2 ! ! D50 D(10,9,22,23) 45.0365 estimate D2E/DX2 ! ! D51 D(11,9,22,23) -74.045 estimate D2E/DX2 ! ! D52 D(5,19,20,21) -121.2495 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 -2.720314 0.527958 1.403232 2 6 0 -2.429994 -0.478616 1.087033 3 1 0 -2.213506 -1.068614 1.984990 4 1 0 -3.277142 -0.943953 0.570397 5 6 0 -1.203732 -0.440355 0.168001 6 6 0 -0.036311 0.294164 0.862469 7 1 0 0.216756 -0.231797 1.792497 8 1 0 -0.393090 1.287753 1.153130 9 6 0 1.236988 0.474539 0.036473 10 1 0 1.017257 0.542851 -1.032019 11 6 0 2.102349 1.642648 0.490986 12 1 0 2.318426 1.578930 1.564072 13 1 0 1.577414 2.584518 0.296547 14 1 0 3.047062 1.651972 -0.060782 15 6 0 -0.840693 -1.849964 -0.315745 16 1 0 -0.498052 -2.454466 0.530278 17 1 0 -0.042053 -1.828277 -1.061443 18 1 0 -1.716647 -2.334321 -0.759916 19 8 0 -1.524509 0.224761 -1.084088 20 8 0 -1.881803 1.617152 -0.813686 21 1 0 -2.782217 1.634187 -1.183433 22 8 0 2.012018 -0.779045 0.208194 23 8 0 2.956101 -0.913022 -0.707026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094285 0.000000 3 H 1.773228 1.096034 0.000000 4 H 1.780504 1.095952 1.774242 0.000000 5 C 2.182532 1.532906 2.171590 2.171304 0.000000 6 C 2.747900 2.525339 2.803105 3.481555 1.544240 7 H 3.058617 2.750252 2.577497 3.769352 2.168011 8 H 2.460856 2.696925 3.091662 3.692945 2.148017 9 C 4.187018 3.931786 4.252523 4.761782 2.609874 10 H 4.460954 4.173406 4.704997 4.818733 2.709157 11 C 5.033170 5.039560 5.311270 5.969567 3.920892 12 H 5.149691 5.196975 5.265460 6.217935 4.293265 13 H 4.891284 5.105583 5.528769 6.007646 4.111101 14 H 6.055524 5.987907 6.265808 6.865331 4.743356 15 C 3.484590 2.524730 2.790789 2.746341 1.533886 16 H 3.820386 2.818929 2.641885 3.163321 2.164688 17 H 4.335845 3.484221 3.817466 3.729709 2.188003 18 H 3.725480 2.713619 3.063232 2.477499 2.170534 19 O 2.776444 2.455282 3.400996 2.678607 1.453618 20 O 2.608480 2.881925 3.893065 3.228299 2.378408 21 H 2.813967 3.121380 4.203269 3.157163 2.936275 22 O 5.052855 4.538071 4.593028 5.304112 3.233786 23 O 6.225054 5.693626 5.830609 6.362868 4.277066 6 7 8 9 10 6 C 0.000000 7 H 1.098012 0.000000 8 H 1.094986 1.757764 0.000000 9 C 1.528429 2.150210 2.136678 0.000000 10 H 2.181957 3.036243 2.705334 1.092988 0.000000 11 C 2.555440 2.960226 2.606070 1.523125 2.169452 12 H 2.772662 2.783510 2.757893 2.173188 3.083211 13 H 2.858338 3.467115 2.509625 2.153030 2.499453 14 H 3.493311 3.872191 3.666181 2.161521 2.508697 15 C 2.575365 2.860305 3.493309 3.137536 3.112971 16 H 2.806871 2.654130 3.795150 3.439953 3.704166 17 H 2.864651 3.280351 3.838907 2.853827 2.597162 18 H 3.516333 3.830596 4.304761 4.153058 3.978240 19 O 2.451252 3.393404 2.723087 2.990637 2.562122 20 O 2.822345 3.822925 2.488601 3.428585 3.099410 21 H 3.677142 4.618646 3.359683 4.357403 3.956001 22 O 2.403228 2.456107 3.308943 1.483790 2.067628 23 O 3.588195 3.770371 4.418220 2.330980 2.446283 11 12 13 14 15 11 C 0.000000 12 H 1.096477 0.000000 13 H 1.095665 1.779586 0.000000 14 H 1.094083 1.782245 1.776849 0.000000 15 C 4.637957 5.027033 5.087905 5.238626 0.000000 16 H 4.852831 5.026884 5.454681 5.457107 1.094797 17 H 4.365297 4.906552 4.892808 4.759841 1.092869 18 H 5.653828 6.082456 6.013479 6.250779 1.095073 19 O 4.200638 4.859493 4.134795 4.897280 2.315694 20 O 4.192408 4.826709 3.759601 4.986160 3.654141 21 H 5.163597 5.793824 4.701048 5.936426 4.081875 22 O 2.439821 2.737213 3.392675 2.655844 3.091818 23 O 2.948826 3.431376 3.891108 2.646715 3.930217 16 17 18 19 20 16 H 0.000000 17 H 1.770204 0.000000 18 H 1.778766 1.775180 0.000000 19 O 3.292119 2.532421 2.586678 0.000000 20 O 4.505450 3.913700 3.955288 1.462713 0.000000 21 H 4.987113 4.417243 4.130843 1.891608 0.973524 22 O 3.035000 2.632883 4.154403 3.896748 4.684852 23 O 3.979717 3.154716 4.884410 4.638167 5.460629 21 22 23 21 H 0.000000 22 O 5.544818 0.000000 23 O 6.296311 1.321692 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 -2.720314 0.527958 1.403232 2 6 0 -2.429994 -0.478616 1.087033 3 1 0 -2.213506 -1.068614 1.984990 4 1 0 -3.277142 -0.943953 0.570397 5 6 0 -1.203732 -0.440355 0.168001 6 6 0 -0.036311 0.294164 0.862469 7 1 0 0.216756 -0.231797 1.792497 8 1 0 -0.393090 1.287753 1.153130 9 6 0 1.236988 0.474539 0.036473 10 1 0 1.017257 0.542851 -1.032019 11 6 0 2.102349 1.642648 0.490986 12 1 0 2.318426 1.578930 1.564072 13 1 0 1.577414 2.584518 0.296547 14 1 0 3.047062 1.651972 -0.060782 15 6 0 -0.840693 -1.849964 -0.315745 16 1 0 -0.498052 -2.454466 0.530278 17 1 0 -0.042053 -1.828277 -1.061443 18 1 0 -1.716647 -2.334321 -0.759916 19 8 0 -1.524509 0.224761 -1.084088 20 8 0 -1.881803 1.617152 -0.813686 21 1 0 -2.782217 1.634187 -1.183433 22 8 0 2.012018 -0.779045 0.208194 23 8 0 2.956101 -0.913022 -0.707026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9117835 0.8377523 0.7209099 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 598.7838474370 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 = 598.7682034393 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.47D-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) = -537.184344807 A.U. after 19 cycles NFock= 19 Conv=0.81D-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 -- -19.36512 -19.31833 -19.31832 -19.31719 -10.36402 Alpha occ. eigenvalues -- -10.35557 -10.29974 -10.28819 -10.28668 -10.28497 Alpha occ. eigenvalues -- -1.28544 -1.22309 -1.02950 -0.98392 -0.89235 Alpha occ. eigenvalues -- -0.85871 -0.80017 -0.79894 -0.70406 -0.66659 Alpha occ. eigenvalues -- -0.62507 -0.61047 -0.59091 -0.58088 -0.55919 Alpha occ. eigenvalues -- -0.55494 -0.53558 -0.50952 -0.49954 -0.48858 Alpha occ. eigenvalues -- -0.48133 -0.47734 -0.46909 -0.46538 -0.44619 Alpha occ. eigenvalues -- -0.43525 -0.42301 -0.39986 -0.36427 -0.36114 Alpha occ. eigenvalues -- -0.35836 Alpha virt. eigenvalues -- 0.02516 0.03487 0.03593 0.04027 0.05220 Alpha virt. eigenvalues -- 0.05500 0.05517 0.05900 0.06366 0.07442 Alpha virt. eigenvalues -- 0.07740 0.08018 0.08332 0.08658 0.10302 Alpha virt. eigenvalues -- 0.10917 0.11019 0.11902 0.12409 0.12478 Alpha virt. eigenvalues -- 0.12912 0.13198 0.13513 0.13661 0.13974 Alpha virt. eigenvalues -- 0.14252 0.14560 0.14854 0.15290 0.15643 Alpha virt. eigenvalues -- 0.16683 0.16956 0.17701 0.17897 0.18405 Alpha virt. eigenvalues -- 0.18434 0.19510 0.19846 0.20193 0.20480 Alpha virt. eigenvalues -- 0.20878 0.21582 0.22041 0.22478 0.22885 Alpha virt. eigenvalues -- 0.23143 0.23927 0.24275 0.24716 0.25088 Alpha virt. eigenvalues -- 0.25207 0.25562 0.26587 0.26965 0.27497 Alpha virt. eigenvalues -- 0.28027 0.28053 0.28790 0.29102 0.29482 Alpha virt. eigenvalues -- 0.29863 0.30929 0.31020 0.32132 0.32526 Alpha virt. eigenvalues -- 0.32861 0.33227 0.33678 0.33962 0.34564 Alpha virt. eigenvalues -- 0.35028 0.35327 0.35747 0.36114 0.36411 Alpha virt. eigenvalues -- 0.36965 0.37169 0.37907 0.38093 0.38151 Alpha virt. eigenvalues -- 0.39080 0.39489 0.39654 0.40286 0.40429 Alpha virt. eigenvalues -- 0.40638 0.41322 0.41444 0.42101 0.42328 Alpha virt. eigenvalues -- 0.42535 0.42942 0.43202 0.44384 0.44665 Alpha virt. eigenvalues -- 0.45143 0.45379 0.46282 0.46607 0.47139 Alpha virt. eigenvalues -- 0.47772 0.47936 0.48325 0.48868 0.49396 Alpha virt. eigenvalues -- 0.49714 0.49851 0.50141 0.50497 0.51231 Alpha virt. eigenvalues -- 0.51497 0.51947 0.52561 0.52882 0.53004 Alpha virt. eigenvalues -- 0.53801 0.54627 0.55135 0.55884 0.56090 Alpha virt. eigenvalues -- 0.56652 0.56915 0.57351 0.57915 0.58550 Alpha virt. eigenvalues -- 0.59774 0.60527 0.60776 0.61367 0.61789 Alpha virt. eigenvalues -- 0.62089 0.63004 0.63332 0.63830 0.64455 Alpha virt. eigenvalues -- 0.64692 0.65479 0.66157 0.67134 0.67578 Alpha virt. eigenvalues -- 0.68577 0.68871 0.70665 0.71039 0.71337 Alpha virt. eigenvalues -- 0.72703 0.73053 0.73899 0.74107 0.74590 Alpha virt. eigenvalues -- 0.75130 0.75575 0.76385 0.76591 0.77149 Alpha virt. eigenvalues -- 0.78023 0.78366 0.78874 0.79735 0.80130 Alpha virt. eigenvalues -- 0.80405 0.80974 0.81991 0.82133 0.82805 Alpha virt. eigenvalues -- 0.83309 0.83832 0.84507 0.84827 0.85140 Alpha virt. eigenvalues -- 0.85356 0.86098 0.87722 0.88201 0.88515 Alpha virt. eigenvalues -- 0.88785 0.89212 0.90254 0.90393 0.91213 Alpha virt. eigenvalues -- 0.91370 0.91982 0.92427 0.92542 0.93665 Alpha virt. eigenvalues -- 0.93920 0.94693 0.95523 0.95551 0.96461 Alpha virt. eigenvalues -- 0.96842 0.97660 0.98223 0.98819 0.98926 Alpha virt. eigenvalues -- 0.99088 0.99772 1.00626 1.01266 1.01737 Alpha virt. eigenvalues -- 1.02883 1.03269 1.03591 1.04798 1.05518 Alpha virt. eigenvalues -- 1.05957 1.06264 1.06760 1.07403 1.07743 Alpha virt. eigenvalues -- 1.08151 1.08810 1.09051 1.10108 1.10414 Alpha virt. eigenvalues -- 1.11105 1.11374 1.12277 1.12701 1.13912 Alpha virt. eigenvalues -- 1.14226 1.14804 1.15364 1.16300 1.17140 Alpha virt. eigenvalues -- 1.17746 1.18903 1.19292 1.19736 1.20745 Alpha virt. eigenvalues -- 1.21128 1.21308 1.22338 1.23085 1.23376 Alpha virt. eigenvalues -- 1.23997 1.24905 1.25815 1.27066 1.27307 Alpha virt. eigenvalues -- 1.27933 1.29101 1.29618 1.30609 1.31147 Alpha virt. eigenvalues -- 1.32426 1.32764 1.32912 1.33486 1.34184 Alpha virt. eigenvalues -- 1.34676 1.36542 1.36732 1.37719 1.38457 Alpha virt. eigenvalues -- 1.39243 1.39731 1.40183 1.41215 1.41546 Alpha virt. eigenvalues -- 1.42852 1.44153 1.44559 1.44700 1.45020 Alpha virt. eigenvalues -- 1.46164 1.46952 1.47381 1.47879 1.48623 Alpha virt. eigenvalues -- 1.49358 1.49483 1.50844 1.52465 1.52743 Alpha virt. eigenvalues -- 1.52862 1.53914 1.54491 1.55554 1.56219 Alpha virt. eigenvalues -- 1.56389 1.57333 1.57581 1.58040 1.58447 Alpha virt. eigenvalues -- 1.59072 1.59179 1.59680 1.60230 1.61261 Alpha virt. eigenvalues -- 1.61874 1.62588 1.62846 1.63883 1.64253 Alpha virt. eigenvalues -- 1.65297 1.66045 1.66390 1.67141 1.68086 Alpha virt. eigenvalues -- 1.68512 1.69213 1.70010 1.71028 1.71413 Alpha virt. eigenvalues -- 1.72554 1.72875 1.73182 1.74070 1.74296 Alpha virt. eigenvalues -- 1.74944 1.75437 1.75933 1.77338 1.77869 Alpha virt. eigenvalues -- 1.78441 1.79419 1.80522 1.80993 1.81352 Alpha virt. eigenvalues -- 1.81779 1.82818 1.83501 1.84907 1.85809 Alpha virt. eigenvalues -- 1.86292 1.87113 1.88814 1.89210 1.89319 Alpha virt. eigenvalues -- 1.90228 1.91005 1.92572 1.92946 1.93680 Alpha virt. eigenvalues -- 1.95240 1.96151 1.96898 1.97781 1.98025 Alpha virt. eigenvalues -- 1.98248 1.99252 2.00565 2.01023 2.01403 Alpha virt. eigenvalues -- 2.04107 2.04655 2.05960 2.06545 2.06711 Alpha virt. eigenvalues -- 2.07504 2.08455 2.09416 2.09799 2.10499 Alpha virt. eigenvalues -- 2.11244 2.13025 2.13246 2.13705 2.14396 Alpha virt. eigenvalues -- 2.15349 2.15946 2.16519 2.17256 2.18898 Alpha virt. eigenvalues -- 2.19835 2.21056 2.22592 2.22979 2.23303 Alpha virt. eigenvalues -- 2.24357 2.24517 2.25792 2.27193 2.27477 Alpha virt. eigenvalues -- 2.28456 2.29741 2.30974 2.32480 2.33290 Alpha virt. eigenvalues -- 2.34281 2.35001 2.35272 2.37143 2.37573 Alpha virt. eigenvalues -- 2.38758 2.39213 2.40139 2.40895 2.43589 Alpha virt. eigenvalues -- 2.44808 2.45486 2.47115 2.48059 2.48587 Alpha virt. eigenvalues -- 2.50064 2.50691 2.52911 2.53446 2.54634 Alpha virt. eigenvalues -- 2.57517 2.57726 2.58745 2.59215 2.61769 Alpha virt. eigenvalues -- 2.65021 2.65389 2.68187 2.69487 2.71442 Alpha virt. eigenvalues -- 2.72687 2.73181 2.73966 2.76501 2.77318 Alpha virt. eigenvalues -- 2.78257 2.82693 2.83817 2.85300 2.86457 Alpha virt. eigenvalues -- 2.87371 2.89267 2.90849 2.92236 2.96166 Alpha virt. eigenvalues -- 2.96948 2.98730 3.00860 3.02114 3.04559 Alpha virt. eigenvalues -- 3.06766 3.08482 3.10466 3.11792 3.13680 Alpha virt. eigenvalues -- 3.16036 3.17370 3.19607 3.21565 3.23200 Alpha virt. eigenvalues -- 3.24036 3.25461 3.27190 3.28362 3.30042 Alpha virt. eigenvalues -- 3.31441 3.33966 3.35397 3.36078 3.36147 Alpha virt. eigenvalues -- 3.37181 3.39366 3.40897 3.43178 3.43552 Alpha virt. eigenvalues -- 3.44666 3.45179 3.46698 3.47546 3.48509 Alpha virt. eigenvalues -- 3.49885 3.50254 3.51702 3.52373 3.53563 Alpha virt. eigenvalues -- 3.54655 3.56730 3.57570 3.58572 3.59424 Alpha virt. eigenvalues -- 3.60028 3.60511 3.61972 3.62551 3.63685 Alpha virt. eigenvalues -- 3.65316 3.66964 3.67342 3.67796 3.69496 Alpha virt. eigenvalues -- 3.70121 3.71664 3.73188 3.73682 3.74958 Alpha virt. eigenvalues -- 3.76001 3.76852 3.77559 3.78306 3.79189 Alpha virt. eigenvalues -- 3.80701 3.81472 3.83799 3.84886 3.85596 Alpha virt. eigenvalues -- 3.86510 3.87550 3.88582 3.88745 3.91616 Alpha virt. eigenvalues -- 3.92322 3.93413 3.94288 3.94415 3.96597 Alpha virt. eigenvalues -- 3.98080 3.99119 3.99795 4.00877 4.01942 Alpha virt. eigenvalues -- 4.02604 4.02969 4.04771 4.05115 4.06787 Alpha virt. eigenvalues -- 4.06917 4.08613 4.09773 4.10842 4.11456 Alpha virt. eigenvalues -- 4.12818 4.14569 4.16462 4.18623 4.19113 Alpha virt. eigenvalues -- 4.19710 4.20349 4.21813 4.23251 4.24912 Alpha virt. eigenvalues -- 4.25201 4.27507 4.28684 4.29316 4.32031 Alpha virt. eigenvalues -- 4.32556 4.33950 4.35208 4.35828 4.37581 Alpha virt. eigenvalues -- 4.38716 4.41291 4.41790 4.43607 4.44442 Alpha virt. eigenvalues -- 4.44949 4.46191 4.47752 4.48983 4.49691 Alpha virt. eigenvalues -- 4.51196 4.52621 4.54845 4.56146 4.57951 Alpha virt. eigenvalues -- 4.58597 4.59259 4.60809 4.62269 4.63211 Alpha virt. eigenvalues -- 4.63955 4.64397 4.64970 4.66204 4.67645 Alpha virt. eigenvalues -- 4.69773 4.71360 4.72025 4.73280 4.74658 Alpha virt. eigenvalues -- 4.74863 4.77317 4.77876 4.78556 4.81528 Alpha virt. eigenvalues -- 4.82444 4.85465 4.85510 4.88790 4.89591 Alpha virt. eigenvalues -- 4.91727 4.93117 4.94416 4.95824 4.97816 Alpha virt. eigenvalues -- 4.98976 5.01502 5.02105 5.03423 5.04655 Alpha virt. eigenvalues -- 5.05423 5.06235 5.08154 5.09496 5.11048 Alpha virt. eigenvalues -- 5.12755 5.13800 5.15572 5.16287 5.17956 Alpha virt. eigenvalues -- 5.18295 5.20110 5.20461 5.21188 5.23369 Alpha virt. eigenvalues -- 5.24361 5.25455 5.25857 5.28126 5.28929 Alpha virt. eigenvalues -- 5.30833 5.34724 5.34834 5.37130 5.38365 Alpha virt. eigenvalues -- 5.39964 5.41519 5.43455 5.44631 5.46900 Alpha virt. eigenvalues -- 5.49541 5.50651 5.51401 5.53637 5.55520 Alpha virt. eigenvalues -- 5.59352 5.60565 5.61100 5.63957 5.65976 Alpha virt. eigenvalues -- 5.69481 5.74074 5.78518 5.79882 5.82591 Alpha virt. eigenvalues -- 5.84331 5.85222 5.86663 5.88799 5.90420 Alpha virt. eigenvalues -- 5.91409 5.91941 5.95532 5.97042 5.98993 Alpha virt. eigenvalues -- 6.03672 6.04073 6.05435 6.07942 6.11958 Alpha virt. eigenvalues -- 6.14194 6.21811 6.23364 6.25591 6.27860 Alpha virt. eigenvalues -- 6.30144 6.35144 6.38128 6.38316 6.44476 Alpha virt. eigenvalues -- 6.46281 6.47807 6.50101 6.52472 6.56052 Alpha virt. eigenvalues -- 6.57634 6.58861 6.62844 6.63657 6.65789 Alpha virt. eigenvalues -- 6.68305 6.69261 6.71273 6.74000 6.75893 Alpha virt. eigenvalues -- 6.77772 6.78817 6.79867 6.81693 6.84946 Alpha virt. eigenvalues -- 6.88340 6.91168 6.93360 6.97211 6.99580 Alpha virt. eigenvalues -- 7.00115 7.00849 7.05953 7.10563 7.12612 Alpha virt. eigenvalues -- 7.15672 7.17648 7.20952 7.22234 7.27615 Alpha virt. eigenvalues -- 7.29039 7.38278 7.39596 7.45130 7.53440 Alpha virt. eigenvalues -- 7.57693 7.73310 7.81233 7.89259 7.93443 Alpha virt. eigenvalues -- 8.15232 8.30693 8.37922 13.31741 15.23399 Alpha virt. eigenvalues -- 15.31694 15.89755 17.29906 17.58645 17.89159 Alpha virt. eigenvalues -- 18.27010 18.34504 19.47865 Beta occ. eigenvalues -- -19.35626 -19.31831 -19.31719 -19.30144 -10.36403 Beta occ. eigenvalues -- -10.35590 -10.29973 -10.28794 -10.28668 -10.28497 Beta occ. eigenvalues -- -1.25668 -1.22307 -1.02925 -0.95842 -0.88669 Beta occ. eigenvalues -- -0.84664 -0.79998 -0.79828 -0.69786 -0.66628 Beta occ. eigenvalues -- -0.62185 -0.60005 -0.57919 -0.56766 -0.55332 Beta occ. eigenvalues -- -0.54105 -0.51924 -0.50547 -0.49503 -0.48343 Beta occ. eigenvalues -- -0.47743 -0.47232 -0.46799 -0.46047 -0.43567 Beta occ. eigenvalues -- -0.42633 -0.42181 -0.39829 -0.35843 -0.34464 Beta virt. eigenvalues -- -0.02955 0.02518 0.03502 0.03594 0.04074 Beta virt. eigenvalues -- 0.05243 0.05519 0.05534 0.05960 0.06377 Beta virt. eigenvalues -- 0.07497 0.07801 0.08027 0.08377 0.08702 Beta virt. eigenvalues -- 0.10323 0.10949 0.11035 0.11927 0.12416 Beta virt. eigenvalues -- 0.12531 0.12997 0.13244 0.13680 0.13696 Beta virt. eigenvalues -- 0.14049 0.14268 0.14581 0.14880 0.15399 Beta virt. eigenvalues -- 0.15791 0.16704 0.17005 0.17714 0.18106 Beta virt. eigenvalues -- 0.18479 0.18497 0.19632 0.19861 0.20263 Beta virt. eigenvalues -- 0.20489 0.20907 0.21633 0.22320 0.22870 Beta virt. eigenvalues -- 0.23148 0.23400 0.24031 0.24329 0.24781 Beta virt. eigenvalues -- 0.25130 0.25325 0.25648 0.26676 0.27007 Beta virt. eigenvalues -- 0.27600 0.28081 0.28154 0.28848 0.29149 Beta virt. eigenvalues -- 0.29526 0.30021 0.30933 0.31212 0.32210 Beta virt. eigenvalues -- 0.32578 0.32884 0.33256 0.33732 0.34034 Beta virt. eigenvalues -- 0.34583 0.35034 0.35358 0.35785 0.36129 Beta virt. eigenvalues -- 0.36434 0.36997 0.37177 0.37943 0.38111 Beta virt. eigenvalues -- 0.38186 0.39103 0.39520 0.39660 0.40332 Beta virt. eigenvalues -- 0.40448 0.40662 0.41381 0.41491 0.42109 Beta virt. eigenvalues -- 0.42341 0.42568 0.42987 0.43229 0.44395 Beta virt. eigenvalues -- 0.44689 0.45203 0.45400 0.46316 0.46639 Beta virt. eigenvalues -- 0.47194 0.47797 0.47979 0.48337 0.48895 Beta virt. eigenvalues -- 0.49422 0.49721 0.49873 0.50154 0.50513 Beta virt. eigenvalues -- 0.51243 0.51519 0.51969 0.52585 0.52919 Beta virt. eigenvalues -- 0.53030 0.53814 0.54740 0.55150 0.55959 Beta virt. eigenvalues -- 0.56094 0.56661 0.56972 0.57387 0.57928 Beta virt. eigenvalues -- 0.58596 0.59823 0.60570 0.60842 0.61392 Beta virt. eigenvalues -- 0.61803 0.62103 0.63024 0.63352 0.63852 Beta virt. eigenvalues -- 0.64485 0.64707 0.65538 0.66283 0.67223 Beta virt. eigenvalues -- 0.67617 0.68627 0.69018 0.70717 0.71099 Beta virt. eigenvalues -- 0.71344 0.72743 0.73060 0.73928 0.74200 Beta virt. eigenvalues -- 0.74631 0.75243 0.75734 0.76452 0.76649 Beta virt. eigenvalues -- 0.77150 0.78074 0.78451 0.78986 0.79815 Beta virt. eigenvalues -- 0.80152 0.80509 0.81041 0.82153 0.82303 Beta virt. eigenvalues -- 0.82825 0.83432 0.83934 0.84542 0.84871 Beta virt. eigenvalues -- 0.85228 0.85440 0.86263 0.87835 0.88231 Beta virt. eigenvalues -- 0.88662 0.88826 0.89288 0.90328 0.90416 Beta virt. eigenvalues -- 0.91236 0.91467 0.92100 0.92519 0.92623 Beta virt. eigenvalues -- 0.93685 0.93956 0.94722 0.95557 0.95689 Beta virt. eigenvalues -- 0.96506 0.96858 0.97729 0.98457 0.98902 Beta virt. eigenvalues -- 0.98990 0.99160 0.99838 1.00724 1.01313 Beta virt. eigenvalues -- 1.01777 1.03001 1.03319 1.03632 1.04885 Beta virt. eigenvalues -- 1.05571 1.05996 1.06343 1.06797 1.07476 Beta virt. eigenvalues -- 1.07772 1.08233 1.08886 1.09084 1.10132 Beta virt. eigenvalues -- 1.10510 1.11141 1.11449 1.12291 1.12753 Beta virt. eigenvalues -- 1.13926 1.14277 1.14852 1.15400 1.16329 Beta virt. eigenvalues -- 1.17173 1.17797 1.19006 1.19359 1.19770 Beta virt. eigenvalues -- 1.20812 1.21186 1.21350 1.22368 1.23134 Beta virt. eigenvalues -- 1.23398 1.24021 1.24948 1.25965 1.27106 Beta virt. eigenvalues -- 1.27340 1.27985 1.29136 1.29683 1.30632 Beta virt. eigenvalues -- 1.31181 1.32466 1.32899 1.33019 1.33555 Beta virt. eigenvalues -- 1.34286 1.34688 1.36658 1.36790 1.37744 Beta virt. eigenvalues -- 1.38543 1.39291 1.39770 1.40265 1.41260 Beta virt. eigenvalues -- 1.41730 1.43094 1.44216 1.44703 1.44721 Beta virt. eigenvalues -- 1.45252 1.46284 1.47096 1.47441 1.47991 Beta virt. eigenvalues -- 1.48650 1.49427 1.49537 1.50917 1.52549 Beta virt. eigenvalues -- 1.52761 1.52911 1.54058 1.54533 1.55627 Beta virt. eigenvalues -- 1.56269 1.56427 1.57373 1.57621 1.58167 Beta virt. eigenvalues -- 1.58493 1.59129 1.59223 1.59712 1.60265 Beta virt. eigenvalues -- 1.61282 1.61944 1.62633 1.62893 1.63939 Beta virt. eigenvalues -- 1.64307 1.65385 1.66105 1.66427 1.67208 Beta virt. eigenvalues -- 1.68125 1.68571 1.69259 1.70077 1.71102 Beta virt. eigenvalues -- 1.71477 1.72586 1.72919 1.73295 1.74130 Beta virt. eigenvalues -- 1.74341 1.75061 1.75504 1.75994 1.77379 Beta virt. eigenvalues -- 1.77974 1.78500 1.79473 1.80566 1.81106 Beta virt. eigenvalues -- 1.81498 1.81847 1.82850 1.83556 1.84941 Beta virt. eigenvalues -- 1.85861 1.86348 1.87165 1.88878 1.89298 Beta virt. eigenvalues -- 1.89424 1.90298 1.91051 1.92620 1.93014 Beta virt. eigenvalues -- 1.93739 1.95282 1.96238 1.97042 1.97867 Beta virt. eigenvalues -- 1.98070 1.98327 1.99297 2.00692 2.01251 Beta virt. eigenvalues -- 2.01494 2.04187 2.04716 2.06036 2.06764 Beta virt. eigenvalues -- 2.07024 2.07747 2.08661 2.09607 2.10144 Beta virt. eigenvalues -- 2.10633 2.11517 2.13233 2.13478 2.13871 Beta virt. eigenvalues -- 2.14681 2.15735 2.16480 2.16601 2.18097 Beta virt. eigenvalues -- 2.19090 2.20127 2.21300 2.22656 2.23439 Beta virt. eigenvalues -- 2.23549 2.24544 2.25120 2.26150 2.27657 Beta virt. eigenvalues -- 2.27811 2.28599 2.29888 2.31169 2.32747 Beta virt. eigenvalues -- 2.33429 2.34496 2.35061 2.35564 2.37374 Beta virt. eigenvalues -- 2.37912 2.38916 2.39549 2.40239 2.41096 Beta virt. eigenvalues -- 2.43905 2.44955 2.45864 2.47220 2.48365 Beta virt. eigenvalues -- 2.48769 2.50343 2.50862 2.53179 2.53654 Beta virt. eigenvalues -- 2.54882 2.57748 2.57858 2.58947 2.59548 Beta virt. eigenvalues -- 2.62123 2.65140 2.65542 2.68458 2.69935 Beta virt. eigenvalues -- 2.71673 2.72829 2.73322 2.74122 2.76735 Beta virt. eigenvalues -- 2.77656 2.78292 2.82906 2.83975 2.85573 Beta virt. eigenvalues -- 2.86610 2.87463 2.89458 2.91087 2.92406 Beta virt. eigenvalues -- 2.96382 2.97083 2.98980 3.01011 3.02335 Beta virt. eigenvalues -- 3.04685 3.06844 3.08655 3.10678 3.12170 Beta virt. eigenvalues -- 3.14094 3.16244 3.17473 3.19780 3.21769 Beta virt. eigenvalues -- 3.23242 3.24219 3.25565 3.27447 3.29091 Beta virt. eigenvalues -- 3.30352 3.31575 3.34267 3.35553 3.36218 Beta virt. eigenvalues -- 3.36677 3.37295 3.39468 3.41001 3.43251 Beta virt. eigenvalues -- 3.43640 3.44699 3.45236 3.46799 3.47605 Beta virt. eigenvalues -- 3.48583 3.49931 3.50358 3.51810 3.52444 Beta virt. eigenvalues -- 3.53601 3.54684 3.56783 3.57633 3.58597 Beta virt. eigenvalues -- 3.59485 3.60048 3.60559 3.62020 3.62594 Beta virt. eigenvalues -- 3.63739 3.65337 3.67076 3.67411 3.67878 Beta virt. eigenvalues -- 3.69548 3.70151 3.71710 3.73218 3.73700 Beta virt. eigenvalues -- 3.74993 3.76024 3.76891 3.77582 3.78417 Beta virt. eigenvalues -- 3.79225 3.80724 3.81519 3.83878 3.84935 Beta virt. eigenvalues -- 3.85613 3.86548 3.87572 3.88635 3.88783 Beta virt. eigenvalues -- 3.91674 3.92382 3.93469 3.94308 3.94457 Beta virt. eigenvalues -- 3.96645 3.98141 3.99209 3.99829 4.00933 Beta virt. eigenvalues -- 4.02015 4.02660 4.03001 4.04837 4.05236 Beta virt. eigenvalues -- 4.06845 4.06955 4.08711 4.09809 4.10871 Beta virt. eigenvalues -- 4.11505 4.12856 4.14711 4.16573 4.18657 Beta virt. eigenvalues -- 4.19243 4.19805 4.20446 4.21931 4.23292 Beta virt. eigenvalues -- 4.24970 4.25355 4.27597 4.28742 4.29514 Beta virt. eigenvalues -- 4.32209 4.32660 4.34570 4.35666 4.35992 Beta virt. eigenvalues -- 4.37760 4.39015 4.41439 4.41841 4.43841 Beta virt. eigenvalues -- 4.44528 4.45015 4.46959 4.48107 4.49160 Beta virt. eigenvalues -- 4.50160 4.51381 4.53404 4.54891 4.56310 Beta virt. eigenvalues -- 4.58097 4.59234 4.59561 4.60868 4.62458 Beta virt. eigenvalues -- 4.63270 4.64129 4.64715 4.65043 4.66357 Beta virt. eigenvalues -- 4.67705 4.69861 4.71438 4.72344 4.73406 Beta virt. eigenvalues -- 4.74828 4.75242 4.77514 4.78134 4.78680 Beta virt. eigenvalues -- 4.81631 4.82563 4.85562 4.85739 4.88813 Beta virt. eigenvalues -- 4.89804 4.91751 4.93153 4.94622 4.96004 Beta virt. eigenvalues -- 4.97969 4.99065 5.01615 5.02170 5.03461 Beta virt. eigenvalues -- 5.04686 5.05454 5.06321 5.08197 5.09547 Beta virt. eigenvalues -- 5.11106 5.12804 5.13878 5.15616 5.16334 Beta virt. eigenvalues -- 5.17993 5.18434 5.20196 5.20540 5.21283 Beta virt. eigenvalues -- 5.23448 5.24371 5.25471 5.25880 5.28139 Beta virt. eigenvalues -- 5.28977 5.30936 5.34744 5.34873 5.37174 Beta virt. eigenvalues -- 5.38404 5.40025 5.41544 5.43469 5.44707 Beta virt. eigenvalues -- 5.46930 5.49566 5.50699 5.51434 5.53673 Beta virt. eigenvalues -- 5.55575 5.59385 5.60596 5.61128 5.64057 Beta virt. eigenvalues -- 5.66037 5.69520 5.74300 5.78622 5.80423 Beta virt. eigenvalues -- 5.82666 5.84711 5.85678 5.86932 5.88984 Beta virt. eigenvalues -- 5.90511 5.91561 5.92028 5.95889 5.97100 Beta virt. eigenvalues -- 6.00122 6.03992 6.05045 6.05662 6.08066 Beta virt. eigenvalues -- 6.12402 6.14416 6.21939 6.27037 6.27308 Beta virt. eigenvalues -- 6.30354 6.32554 6.35523 6.38269 6.39002 Beta virt. eigenvalues -- 6.45962 6.46831 6.48386 6.51810 6.52877 Beta virt. eigenvalues -- 6.56802 6.58259 6.59138 6.63307 6.64448 Beta virt. eigenvalues -- 6.66998 6.68898 6.70502 6.72157 6.74626 Beta virt. eigenvalues -- 6.76401 6.78534 6.79464 6.84478 6.85006 Beta virt. eigenvalues -- 6.86401 6.88510 6.92248 6.93874 6.97414 Beta virt. eigenvalues -- 7.00148 7.00682 7.04297 7.07803 7.10660 Beta virt. eigenvalues -- 7.14038 7.17774 7.20064 7.21055 7.23275 Beta virt. eigenvalues -- 7.28821 7.30576 7.38707 7.41022 7.48031 Beta virt. eigenvalues -- 7.53571 7.57713 7.73322 7.82303 7.89292 Beta virt. eigenvalues -- 7.94673 8.15238 8.31642 8.37983 13.34622 Beta virt. eigenvalues -- 15.24469 15.31837 15.89900 17.29922 17.58648 Beta virt. eigenvalues -- 17.89161 18.27025 18.34497 19.47867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.384159 0.445197 0.006474 -0.016386 -0.028623 -0.047554 2 C 0.445197 7.219750 0.468819 0.446683 -0.651474 0.148669 3 H 0.006474 0.468819 0.399291 0.000156 -0.011888 -0.016788 4 H -0.016386 0.446683 0.000156 0.416889 -0.043592 0.006792 5 C -0.028623 -0.651474 -0.011888 -0.043592 6.555428 -0.419583 6 C -0.047554 0.148669 -0.016788 0.006792 -0.419583 7.073926 7 H -0.000344 -0.046674 -0.026815 -0.003346 0.006370 -0.066142 8 H -0.022211 -0.076459 0.001962 -0.006118 -0.209975 0.569334 9 C 0.000197 -0.077197 0.002998 -0.000883 0.234904 -0.380457 10 H 0.002126 0.004141 0.000486 -0.000497 0.005018 -0.052246 11 C -0.000302 -0.004010 0.000830 0.000335 -0.045928 0.000911 12 H -0.000044 -0.001414 -0.000175 0.000122 0.002702 -0.011464 13 H 0.000240 0.001731 0.000131 0.000136 -0.002963 -0.007801 14 H -0.000044 0.001236 0.000330 -0.000053 -0.003033 -0.015219 15 C 0.011884 -0.202366 -0.027214 -0.044478 -0.786143 -0.115032 16 H -0.004406 -0.022069 -0.001180 0.002203 -0.056380 0.017033 17 H 0.002412 0.013894 0.002014 -0.004621 -0.055319 -0.107926 18 H -0.000341 -0.061000 -0.009267 -0.014387 -0.120858 0.010546 19 O -0.008938 0.027211 -0.010685 -0.000891 -0.577807 0.146966 20 O 0.006575 -0.042457 -0.007209 0.001491 -0.033451 -0.106241 21 H 0.002893 -0.011191 0.000122 0.000228 0.017548 0.016151 22 O 0.001156 0.002076 0.000535 -0.000536 -0.015942 0.037250 23 O -0.000010 0.000467 0.000272 -0.000042 0.007975 -0.017924 7 8 9 10 11 12 1 H -0.000344 -0.022211 0.000197 0.002126 -0.000302 -0.000044 2 C -0.046674 -0.076459 -0.077197 0.004141 -0.004010 -0.001414 3 H -0.026815 0.001962 0.002998 0.000486 0.000830 -0.000175 4 H -0.003346 -0.006118 -0.000883 -0.000497 0.000335 0.000122 5 C 0.006370 -0.209975 0.234904 0.005018 -0.045928 0.002702 6 C -0.066142 0.569334 -0.380457 -0.052246 0.000911 -0.011464 7 H 0.823288 -0.147564 -0.085350 0.016164 -0.030346 -0.009638 8 H -0.147564 0.639164 -0.063848 -0.007324 -0.023919 -0.008363 9 C -0.085350 -0.063848 6.145578 0.305758 -0.400818 -0.020639 10 H 0.016164 -0.007324 0.305758 0.561048 -0.134712 -0.014182 11 C -0.030346 -0.023919 -0.400818 -0.134712 6.561072 0.405248 12 H -0.009638 -0.008363 -0.020639 -0.014182 0.405248 0.411357 13 H 0.012684 -0.017663 -0.022507 0.004939 0.418524 -0.004468 14 H -0.009948 0.007137 -0.057833 -0.028634 0.462333 -0.015594 15 C 0.040228 0.025542 -0.064634 -0.015900 0.009482 0.000907 16 H -0.004443 0.010814 -0.006903 -0.003827 0.000214 -0.000211 17 H 0.010667 -0.008481 0.005244 0.006465 0.004701 0.000418 18 H 0.007231 0.001895 0.000187 -0.000546 0.000428 -0.000011 19 O -0.009434 0.054122 0.033568 0.008260 0.003261 0.000288 20 O 0.035720 -0.070668 0.026686 0.007871 0.001544 -0.001282 21 H -0.003944 0.010090 -0.004771 -0.002034 -0.000380 0.000022 22 O 0.003458 0.004266 0.021251 -0.012632 -0.027003 0.014347 23 O -0.004717 -0.002507 -0.134419 0.072252 0.003255 0.008099 13 14 15 16 17 18 1 H 0.000240 -0.000044 0.011884 -0.004406 0.002412 -0.000341 2 C 0.001731 0.001236 -0.202366 -0.022069 0.013894 -0.061000 3 H 0.000131 0.000330 -0.027214 -0.001180 0.002014 -0.009267 4 H 0.000136 -0.000053 -0.044478 0.002203 -0.004621 -0.014387 5 C -0.002963 -0.003033 -0.786143 -0.056380 -0.055319 -0.120858 6 C -0.007801 -0.015219 -0.115032 0.017033 -0.107926 0.010546 7 H 0.012684 -0.009948 0.040228 -0.004443 0.010667 0.007231 8 H -0.017663 0.007137 0.025542 0.010814 -0.008481 0.001895 9 C -0.022507 -0.057833 -0.064634 -0.006903 0.005244 0.000187 10 H 0.004939 -0.028634 -0.015900 -0.003827 0.006465 -0.000546 11 C 0.418524 0.462333 0.009482 0.000214 0.004701 0.000428 12 H -0.004468 -0.015594 0.000907 -0.000211 0.000418 -0.000011 13 H 0.359865 -0.005287 0.001001 -0.000027 0.000696 -0.000104 14 H -0.005287 0.401078 0.001603 -0.000053 0.000054 0.000085 15 C 0.001001 0.001603 7.067072 0.394314 0.408101 0.544017 16 H -0.000027 -0.000053 0.394314 0.386513 -0.029420 0.000185 17 H 0.000696 0.000054 0.408101 -0.029420 0.456294 -0.009176 18 H -0.000104 0.000085 0.544017 0.000185 -0.009176 0.408602 19 O -0.001884 0.000099 0.064156 0.000649 0.037142 0.019598 20 O 0.010761 -0.000179 0.015736 0.002518 -0.005172 0.001476 21 H -0.000725 -0.000002 -0.002677 0.000363 -0.000995 -0.000639 22 O -0.005161 -0.004963 -0.026668 0.003072 -0.032920 0.002243 23 O -0.001989 -0.016344 0.002842 0.000108 0.010728 -0.000628 19 20 21 22 23 1 H -0.008938 0.006575 0.002893 0.001156 -0.000010 2 C 0.027211 -0.042457 -0.011191 0.002076 0.000467 3 H -0.010685 -0.007209 0.000122 0.000535 0.000272 4 H -0.000891 0.001491 0.000228 -0.000536 -0.000042 5 C -0.577807 -0.033451 0.017548 -0.015942 0.007975 6 C 0.146966 -0.106241 0.016151 0.037250 -0.017924 7 H -0.009434 0.035720 -0.003944 0.003458 -0.004717 8 H 0.054122 -0.070668 0.010090 0.004266 -0.002507 9 C 0.033568 0.026686 -0.004771 0.021251 -0.134419 10 H 0.008260 0.007871 -0.002034 -0.012632 0.072252 11 C 0.003261 0.001544 -0.000380 -0.027003 0.003255 12 H 0.000288 -0.001282 0.000022 0.014347 0.008099 13 H -0.001884 0.010761 -0.000725 -0.005161 -0.001989 14 H 0.000099 -0.000179 -0.000002 -0.004963 -0.016344 15 C 0.064156 0.015736 -0.002677 -0.026668 0.002842 16 H 0.000649 0.002518 0.000363 0.003072 0.000108 17 H 0.037142 -0.005172 -0.000995 -0.032920 0.010728 18 H 0.019598 0.001476 -0.000639 0.002243 -0.000628 19 O 8.977080 -0.134836 0.020608 0.000989 -0.000093 20 O -0.134836 8.529449 0.098450 0.001768 -0.000263 21 H 0.020608 0.098450 0.721545 -0.000344 -0.000061 22 O 0.000989 0.001768 -0.000344 8.555943 -0.267850 23 O -0.000093 -0.000263 -0.000061 -0.267850 8.741029 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003358 -0.005105 0.000047 -0.002091 0.007318 -0.002227 2 C -0.005105 -0.005667 0.000261 0.005498 -0.006881 0.004513 3 H 0.000047 0.000261 -0.000162 0.000092 -0.000240 0.000374 4 H -0.002091 0.005498 0.000092 0.002606 -0.008828 0.002272 5 C 0.007318 -0.006881 -0.000240 -0.008828 0.028241 -0.013676 6 C -0.002227 0.004513 0.000374 0.002272 -0.013676 0.041711 7 H -0.001196 -0.003791 -0.000587 0.000421 -0.005967 -0.006052 8 H 0.001165 0.003593 0.000243 -0.000337 0.002702 -0.000883 9 C -0.000677 0.004975 0.000117 0.000309 0.011817 -0.038053 10 H 0.000151 -0.001003 -0.000085 -0.000102 -0.004399 -0.000209 11 C -0.000148 0.000196 0.000020 0.000011 -0.005505 0.006556 12 H 0.000007 0.000334 0.000022 0.000015 0.000584 0.000987 13 H 0.000046 -0.000307 -0.000003 -0.000044 -0.001776 0.002225 14 H -0.000031 0.000122 0.000001 0.000021 0.000549 -0.001645 15 C 0.000527 0.000640 -0.000027 -0.000931 0.000979 0.001402 16 H -0.000247 0.002328 0.000044 0.000404 -0.002519 -0.000718 17 H -0.000031 0.000977 0.000039 0.000096 -0.001432 -0.001543 18 H 0.000111 -0.001064 -0.000047 -0.000422 0.003079 -0.000621 19 O -0.001174 0.001676 0.000021 0.001077 -0.004013 0.001517 20 O -0.000020 0.000938 0.000034 0.000037 -0.001316 -0.000236 21 H 0.000205 -0.000490 -0.000014 -0.000138 0.001368 -0.000422 22 O 0.000262 -0.001940 -0.000139 -0.000047 0.001909 0.009104 23 O -0.000044 -0.000056 0.000033 -0.000083 -0.003820 0.001444 7 8 9 10 11 12 1 H -0.001196 0.001165 -0.000677 0.000151 -0.000148 0.000007 2 C -0.003791 0.003593 0.004975 -0.001003 0.000196 0.000334 3 H -0.000587 0.000243 0.000117 -0.000085 0.000020 0.000022 4 H 0.000421 -0.000337 0.000309 -0.000102 0.000011 0.000015 5 C -0.005967 0.002702 0.011817 -0.004399 -0.005505 0.000584 6 C -0.006052 -0.000883 -0.038053 -0.000209 0.006556 0.000987 7 H 0.007840 0.003306 -0.007412 -0.003273 0.011030 0.001216 8 H 0.003306 -0.008091 -0.003212 0.002107 0.001195 -0.000734 9 C -0.007412 -0.003212 0.058219 0.000094 -0.032481 0.002818 10 H -0.003273 0.002107 0.000094 -0.005455 0.009041 0.001129 11 C 0.011030 0.001195 -0.032481 0.009041 0.026555 -0.003799 12 H 0.001216 -0.000734 0.002818 0.001129 -0.003799 -0.001189 13 H -0.000132 0.001241 -0.010594 -0.002316 0.008495 0.001207 14 H 0.000672 -0.000455 0.005647 0.003022 -0.004183 -0.000630 15 C 0.003112 -0.001204 -0.011153 0.002977 0.001408 -0.000176 16 H 0.002521 -0.000316 -0.001543 0.000239 0.000341 0.000018 17 H 0.000812 0.000167 0.001751 -0.000282 0.000583 0.000034 18 H -0.000086 -0.000147 -0.000044 0.000152 -0.000024 -0.000021 19 O 0.000226 0.000207 0.000958 -0.000841 0.000235 0.000044 20 O 0.000486 -0.000636 -0.000159 0.000050 0.000696 0.000012 21 H -0.000051 0.000122 -0.000301 0.000093 -0.000072 -0.000004 22 O -0.003531 -0.001097 0.018539 -0.006065 -0.012988 -0.001260 23 O -0.000104 0.000470 -0.004845 0.002214 0.001197 -0.000926 13 14 15 16 17 18 1 H 0.000046 -0.000031 0.000527 -0.000247 -0.000031 0.000111 2 C -0.000307 0.000122 0.000640 0.002328 0.000977 -0.001064 3 H -0.000003 0.000001 -0.000027 0.000044 0.000039 -0.000047 4 H -0.000044 0.000021 -0.000931 0.000404 0.000096 -0.000422 5 C -0.001776 0.000549 0.000979 -0.002519 -0.001432 0.003079 6 C 0.002225 -0.001645 0.001402 -0.000718 -0.001543 -0.000621 7 H -0.000132 0.000672 0.003112 0.002521 0.000812 -0.000086 8 H 0.001241 -0.000455 -0.001204 -0.000316 0.000167 -0.000147 9 C -0.010594 0.005647 -0.011153 -0.001543 0.001751 -0.000044 10 H -0.002316 0.003022 0.002977 0.000239 -0.000282 0.000152 11 C 0.008495 -0.004183 0.001408 0.000341 0.000583 -0.000024 12 H 0.001207 -0.000630 -0.000176 0.000018 0.000034 -0.000021 13 H 0.000177 0.001605 0.000472 -0.000028 -0.000075 0.000044 14 H 0.001605 -0.004980 -0.000209 0.000077 0.000146 -0.000040 15 C 0.000472 -0.000209 -0.000428 -0.002170 0.000267 -0.000794 16 H -0.000028 0.000077 -0.002170 0.003779 0.001079 -0.001170 17 H -0.000075 0.000146 0.000267 0.001079 0.003291 -0.000490 18 H 0.000044 -0.000040 -0.000794 -0.001170 -0.000490 0.001745 19 O -0.000056 0.000029 -0.001317 0.000207 0.000033 -0.000230 20 O 0.000078 0.000040 -0.000137 0.000080 0.000176 -0.000075 21 H 0.000018 -0.000017 -0.000025 -0.000020 -0.000023 -0.000002 22 O 0.002088 -0.004838 0.001478 -0.002925 -0.007284 0.000371 23 O -0.000492 0.002148 0.003629 0.001378 0.002914 0.000064 19 20 21 22 23 1 H -0.001174 -0.000020 0.000205 0.000262 -0.000044 2 C 0.001676 0.000938 -0.000490 -0.001940 -0.000056 3 H 0.000021 0.000034 -0.000014 -0.000139 0.000033 4 H 0.001077 0.000037 -0.000138 -0.000047 -0.000083 5 C -0.004013 -0.001316 0.001368 0.001909 -0.003820 6 C 0.001517 -0.000236 -0.000422 0.009104 0.001444 7 H 0.000226 0.000486 -0.000051 -0.003531 -0.000104 8 H 0.000207 -0.000636 0.000122 -0.001097 0.000470 9 C 0.000958 -0.000159 -0.000301 0.018539 -0.004845 10 H -0.000841 0.000050 0.000093 -0.006065 0.002214 11 C 0.000235 0.000696 -0.000072 -0.012988 0.001197 12 H 0.000044 0.000012 -0.000004 -0.001260 -0.000926 13 H -0.000056 0.000078 0.000018 0.002088 -0.000492 14 H 0.000029 0.000040 -0.000017 -0.004838 0.002148 15 C -0.001317 -0.000137 -0.000025 0.001478 0.003629 16 H 0.000207 0.000080 -0.000020 -0.002925 0.001378 17 H 0.000033 0.000176 -0.000023 -0.007284 0.002914 18 H -0.000230 -0.000075 -0.000002 0.000371 0.000064 19 O 0.002374 0.000332 -0.000590 0.000310 -0.000447 20 O 0.000332 -0.000158 -0.000026 -0.000326 0.000159 21 H -0.000590 -0.000026 0.000261 0.000062 -0.000001 22 O 0.000310 -0.000326 0.000062 0.453221 -0.159416 23 O -0.000447 0.000159 -0.000001 -0.159416 0.866220 Mulliken charges and spin densities: 1 2 1 H 0.265890 0.000207 2 C -1.583560 -0.000253 3 H 0.226803 0.000045 4 H 0.260795 -0.000163 5 C 2.233014 -0.001827 6 C -0.663203 0.005820 7 H 0.492895 -0.000541 8 H 0.340776 -0.000595 9 C 0.543889 -0.005229 10 H 0.278006 -0.002762 11 C -1.204721 0.008357 12 H 0.243976 -0.000311 13 H 0.259871 0.001874 14 H 0.283231 -0.002949 15 C -1.301773 -0.001678 16 H 0.310932 0.000838 17 H 0.295199 0.001208 18 H 0.220465 0.000289 19 O -0.649429 0.000579 20 O -0.338286 0.000029 21 H 0.139742 -0.000066 22 O -0.254333 0.285490 23 O -0.400179 0.711636 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.830072 -0.000164 5 C 2.233014 -0.001827 6 C 0.170467 0.004685 9 C 0.821895 -0.007991 11 C -0.417643 0.006971 15 C -0.475176 0.000657 19 O -0.649429 0.000579 20 O -0.198544 -0.000037 22 O -0.254333 0.285490 23 O -0.400179 0.711636 Electronic spatial extent (au): = 1722.2345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1589 Y= 1.1899 Z= 1.5020 Tot= 3.6947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.0390 YY= -60.6896 ZZ= -61.4805 XY= 3.8321 XZ= 2.5416 YZ= -0.7266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6360 YY= 0.7134 ZZ= -0.0774 XY= 3.8321 XZ= 2.5416 YZ= -0.7266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.5046 YYY= 3.1366 ZZZ= -5.8784 XYY= -6.9286 XXY= 24.6857 XXZ= -6.1596 XZZ= -0.9796 YZZ= 0.9601 YYZ= -3.5864 XYZ= 3.3988 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1298.8591 YYYY= -551.6367 ZZZZ= -286.2249 XXXY= -29.9476 XXXZ= 61.5119 YYYX= -28.8439 YYYZ= -7.1117 ZZZX= 12.7857 ZZZY= -9.3972 XXYY= -300.3155 XXZZ= -262.0015 YYZZ= -136.0244 XXYZ= -22.3383 YYXZ= 11.9603 ZZXY= -15.4559 N-N= 5.987682034393D+02 E-N=-2.455358308707D+03 KE= 5.337155294707D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01145 -0.00409 -0.00382 2 C(13) -0.00004 -0.04959 -0.01770 -0.01654 3 H(1) 0.00000 0.00805 0.00287 0.00269 4 H(1) 0.00000 0.00383 0.00137 0.00128 5 C(13) -0.00028 -0.31427 -0.11214 -0.10483 6 C(13) 0.00020 0.22785 0.08130 0.07600 7 H(1) -0.00021 -0.93517 -0.33369 -0.31194 8 H(1) -0.00032 -1.42652 -0.50902 -0.47584 9 C(13) -0.00979 -11.00698 -3.92757 -3.67153 10 H(1) 0.00268 11.96626 4.26986 3.99152 11 C(13) 0.00547 6.15098 2.19482 2.05174 12 H(1) -0.00019 -0.85693 -0.30578 -0.28584 13 H(1) -0.00007 -0.30613 -0.10923 -0.10211 14 H(1) -0.00028 -1.25869 -0.44913 -0.41985 15 C(13) 0.00027 0.29819 0.10640 0.09947 16 H(1) 0.00008 0.37168 0.13262 0.12398 17 H(1) 0.00011 0.49621 0.17706 0.16552 18 H(1) 0.00019 0.85241 0.30416 0.28433 19 O(17) 0.00034 -0.20570 -0.07340 -0.06861 20 O(17) -0.00001 0.00341 0.00122 0.00114 21 H(1) 0.00000 0.00036 0.00013 0.00012 22 O(17) 0.04078 -24.71912 -8.82040 -8.24541 23 O(17) 0.03823 -23.17519 -8.26948 -7.73041 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001198 -0.000639 -0.000559 2 Atom 0.001835 -0.001023 -0.000812 3 Atom 0.001415 -0.000988 -0.000427 4 Atom 0.001358 -0.000707 -0.000652 5 Atom 0.004930 -0.002490 -0.002440 6 Atom 0.004902 -0.002745 -0.002157 7 Atom 0.003196 -0.004333 0.001138 8 Atom 0.001725 -0.000203 -0.001522 9 Atom 0.002316 0.007441 -0.009757 10 Atom 0.003892 0.002875 -0.006767 11 Atom -0.002577 0.017487 -0.014910 12 Atom -0.004813 0.003742 0.001071 13 Atom -0.001694 0.005233 -0.003539 14 Atom -0.006255 0.013376 -0.007121 15 Atom 0.005969 -0.002606 -0.003363 16 Atom 0.003679 -0.000997 -0.002682 17 Atom 0.007881 -0.004048 -0.003832 18 Atom 0.002491 -0.001036 -0.001455 19 Atom 0.004722 -0.002244 -0.002478 20 Atom 0.001439 -0.000416 -0.001023 21 Atom 0.000943 -0.000307 -0.000636 22 Atom 0.200510 -0.200895 0.000385 23 Atom 0.366374 -0.389308 0.022934 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000528 -0.000629 0.000169 2 Atom -0.000248 -0.000744 0.000086 3 Atom 0.000119 -0.001153 -0.000039 4 Atom 0.000024 -0.000318 0.000001 5 Atom -0.001143 -0.000923 0.000072 6 Atom -0.004556 -0.005221 0.002022 7 Atom -0.002062 -0.006852 0.002162 8 Atom -0.003001 -0.001871 0.001378 9 Atom -0.010255 -0.002834 0.001419 10 Atom -0.012757 0.004677 -0.006284 11 Atom 0.012842 -0.000789 0.004313 12 Atom -0.000171 0.000289 0.006580 13 Atom -0.002783 -0.000195 0.000798 14 Atom 0.001821 -0.001384 0.003144 15 Atom 0.002782 0.000588 0.000131 16 Atom 0.004054 -0.001907 -0.001049 17 Atom 0.005330 0.004131 0.001999 18 Atom 0.001441 0.000432 0.000194 19 Atom -0.000767 0.001342 -0.000165 20 Atom -0.001396 0.000282 -0.000203 21 Atom -0.000770 0.000253 -0.000120 22 Atom 0.738652 0.951597 0.694409 23 Atom 1.446381 1.715132 1.296274 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.416 -0.149 -0.139 0.2425 0.9688 -0.0505 1 H(1) Bbb -0.0008 -0.406 -0.145 -0.135 0.2996 -0.0252 0.9537 Bcc 0.0015 0.822 0.293 0.274 0.9227 -0.2464 -0.2964 Baa -0.0011 -0.141 -0.050 -0.047 -0.0254 0.9143 -0.4042 2 C(13) Bbb -0.0010 -0.134 -0.048 -0.045 0.2655 0.3960 0.8790 Bcc 0.0021 0.275 0.098 0.092 0.9638 -0.0850 -0.2528 Baa -0.0010 -0.536 -0.191 -0.179 -0.2785 0.8201 -0.4998 3 H(1) Bbb -0.0010 -0.518 -0.185 -0.173 0.3342 0.5707 0.7501 Bcc 0.0020 1.054 0.376 0.352 0.9004 0.0419 -0.4330 Baa -0.0007 -0.378 -0.135 -0.126 -0.0816 0.8821 -0.4639 4 H(1) Bbb -0.0007 -0.373 -0.133 -0.124 0.1296 0.4709 0.8726 Bcc 0.0014 0.751 0.268 0.251 0.9882 0.0111 -0.1528 Baa -0.0027 -0.361 -0.129 -0.121 0.1841 0.8888 0.4197 5 C(13) Bbb -0.0025 -0.338 -0.121 -0.113 0.0448 -0.4341 0.8997 Bcc 0.0052 0.700 0.250 0.233 0.9819 -0.1469 -0.1197 Baa -0.0052 -0.694 -0.248 -0.232 0.5666 0.5576 0.6067 6 C(13) Bbb -0.0045 -0.603 -0.215 -0.201 -0.0126 0.7421 -0.6702 Bcc 0.0097 1.297 0.463 0.433 0.8239 -0.3721 -0.4274 Baa -0.0052 -2.756 -0.983 -0.919 -0.2515 0.7983 -0.5473 7 H(1) Bbb -0.0046 -2.432 -0.868 -0.811 0.6254 0.5656 0.5376 Bcc 0.0097 5.189 1.851 1.731 0.7386 -0.2070 -0.6415 Baa -0.0024 -1.279 -0.457 -0.427 0.3569 0.7955 -0.4897 8 H(1) Bbb -0.0024 -1.266 -0.452 -0.422 0.5464 0.2474 0.8002 Bcc 0.0048 2.546 0.908 0.849 0.7577 -0.5531 -0.3463 Baa -0.0105 -1.404 -0.501 -0.468 0.2799 0.0845 0.9563 9 C(13) Bbb -0.0053 -0.712 -0.254 -0.238 0.7354 0.6215 -0.2702 Bcc 0.0158 2.116 0.755 0.706 -0.6172 0.7789 0.1118 Baa -0.0105 -5.602 -1.999 -1.869 0.3805 0.6649 0.6427 10 H(1) Bbb -0.0080 -4.278 -1.526 -1.427 -0.6268 -0.3256 0.7079 Bcc 0.0185 9.880 3.525 3.296 0.6800 -0.6722 0.2929 Baa -0.0161 -2.167 -0.773 -0.723 0.2638 -0.2211 0.9389 11 C(13) Bbb -0.0079 -1.063 -0.379 -0.355 0.8633 -0.3799 -0.3321 Bcc 0.0241 3.230 1.153 1.078 0.4301 0.8982 0.0907 Baa -0.0050 -2.656 -0.948 -0.886 0.8961 0.2784 -0.3456 12 H(1) Bbb -0.0041 -2.210 -0.789 -0.737 0.4438 -0.5685 0.6928 Bcc 0.0091 4.866 1.736 1.623 0.0036 0.7742 0.6330 Baa -0.0036 -1.928 -0.688 -0.643 -0.0532 -0.1063 0.9929 13 H(1) Bbb -0.0027 -1.423 -0.508 -0.475 0.9424 0.3234 0.0851 Bcc 0.0063 3.351 1.196 1.118 -0.3302 0.9403 0.0830 Baa -0.0087 -4.658 -1.662 -1.554 0.5696 -0.1616 0.8059 14 H(1) Bbb -0.0052 -2.798 -0.998 -0.933 0.8181 0.0171 -0.5748 Bcc 0.0140 7.456 2.660 2.487 0.0791 0.9867 0.1419 Baa -0.0035 -0.464 -0.166 -0.155 -0.2656 0.7801 0.5665 15 C(13) Bbb -0.0034 -0.452 -0.161 -0.151 0.1145 -0.5579 0.8220 Bcc 0.0068 0.916 0.327 0.306 0.9573 0.2831 0.0589 Baa -0.0034 -1.788 -0.638 -0.596 -0.5348 0.8010 -0.2689 16 H(1) Bbb -0.0032 -1.698 -0.606 -0.566 0.0534 0.3496 0.9354 Bcc 0.0065 3.486 1.244 1.163 0.8433 0.4859 -0.2298 Baa -0.0062 -3.321 -1.185 -1.108 -0.2451 0.9092 -0.3365 17 H(1) Bbb -0.0051 -2.707 -0.966 -0.903 -0.3801 0.2292 0.8961 Bcc 0.0113 6.028 2.151 2.011 0.8919 0.3475 0.2894 Baa -0.0016 -0.838 -0.299 -0.280 -0.2444 0.8361 -0.4912 18 H(1) Bbb -0.0015 -0.791 -0.282 -0.264 -0.2516 0.4346 0.8648 Bcc 0.0031 1.629 0.581 0.544 0.9365 0.3349 0.1041 Baa -0.0027 0.197 0.070 0.066 -0.1704 0.0659 0.9832 19 O(17) Bbb -0.0023 0.168 0.060 0.056 0.1168 0.9921 -0.0462 Bcc 0.0050 -0.365 -0.130 -0.122 0.9784 -0.1069 0.1768 Baa -0.0012 0.085 0.031 0.029 0.4111 0.8420 0.3492 20 O(17) Bbb -0.0010 0.075 0.027 0.025 -0.2533 -0.2624 0.9311 Bcc 0.0022 -0.161 -0.057 -0.054 0.8757 -0.4713 0.1054 Baa -0.0007 -0.360 -0.129 -0.120 -0.1981 -0.0953 0.9755 21 H(1) Bbb -0.0007 -0.359 -0.128 -0.120 0.4019 0.8998 0.1695 Bcc 0.0013 0.720 0.257 0.240 0.8940 -0.4257 0.1400 Baa -0.8602 62.247 22.211 20.763 -0.5882 -0.1731 0.7900 22 O(17) Bbb -0.7609 55.060 19.647 18.366 -0.4858 0.8566 -0.1740 Bcc 1.6212 -117.307 -41.858 -39.129 0.6466 0.4862 0.5879 Baa -1.5309 110.772 39.526 36.949 0.7340 -0.1893 -0.6523 23 O(17) Bbb -1.4928 108.017 38.543 36.031 -0.2123 0.8483 -0.4852 Bcc 3.0236 -218.789 -78.069 -72.980 0.6451 0.4946 0.5824 --------------------------------------------------------------------------------- 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 0.001482965 -0.003072278 -0.001384709 2 6 0.000800884 -0.000081811 -0.000545324 3 1 -0.000029039 0.001982543 -0.003363643 4 1 0.003341581 0.001608019 0.001364951 5 6 -0.000836929 0.002015359 -0.004733811 6 6 0.000041720 -0.000171291 -0.000959646 7 1 -0.000798454 0.001434490 -0.003278497 8 1 0.001091760 -0.003111291 -0.001199421 9 6 0.003561818 -0.004612134 0.001590569 10 1 0.000024971 -0.000005946 0.002936347 11 6 -0.001119578 -0.000537219 -0.000223694 12 1 -0.001177681 -0.000302349 -0.003739363 13 1 0.001452283 -0.003699182 0.000569081 14 1 -0.003492563 -0.000459879 0.001663853 15 6 -0.000146413 0.001001241 0.001189226 16 1 -0.001172002 0.002520778 -0.002531142 17 1 -0.002280402 0.000733584 0.002393679 18 1 0.002748126 0.002186932 0.001671998 19 8 -0.002260088 0.012133437 0.010410211 20 8 -0.005957648 -0.016354723 -0.007019690 21 1 0.010771904 -0.000797820 0.004891789 22 8 0.009563630 0.004135602 -0.013767295 23 8 -0.015610845 0.003453935 0.014064531 ------------------------------------------------------------------- Cartesian Forces: Max 0.016354723 RMS 0.005023078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021239544 RMS 0.003729284 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 0.00318 0.00331 0.00390 0.00460 Eigenvalues --- 0.00465 0.00583 0.00983 0.03169 0.03928 Eigenvalues --- 0.04023 0.04733 0.05029 0.05478 0.05506 Eigenvalues --- 0.05631 0.05638 0.05668 0.05799 0.05817 Eigenvalues --- 0.06867 0.07743 0.08901 0.12615 0.15811 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16676 0.16985 0.19168 0.21991 0.25000 Eigenvalues --- 0.25000 0.28147 0.29067 0.29157 0.29569 Eigenvalues --- 0.30068 0.33903 0.34075 0.34124 0.34134 Eigenvalues --- 0.34139 0.34166 0.34233 0.34243 0.34264 Eigenvalues --- 0.34322 0.34345 0.34470 0.34483 0.36627 Eigenvalues --- 0.37775 0.52663 0.61512 RFO step: Lambda=-4.11125152D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03802418 RMS(Int)= 0.00120222 Iteration 2 RMS(Cart)= 0.00114489 RMS(Int)= 0.00000877 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06790 -0.00362 0.00000 -0.01042 -0.01042 2.05748 R2 2.07120 -0.00383 0.00000 -0.01108 -0.01108 2.06012 R3 2.07105 -0.00391 0.00000 -0.01132 -0.01132 2.05973 R4 2.89677 -0.00684 0.00000 -0.02314 -0.02314 2.87363 R5 2.91819 -0.00778 0.00000 -0.02726 -0.02726 2.89093 R6 2.89862 -0.00698 0.00000 -0.02368 -0.02368 2.87494 R7 2.74694 -0.01000 0.00000 -0.02618 -0.02618 2.72076 R8 2.07494 -0.00365 0.00000 -0.01063 -0.01063 2.06431 R9 2.06922 -0.00350 0.00000 -0.01009 -0.01009 2.05913 R10 2.88831 -0.00757 0.00000 -0.02526 -0.02526 2.86305 R11 2.06545 -0.00288 0.00000 -0.00824 -0.00824 2.05720 R12 2.87829 -0.00681 0.00000 -0.02236 -0.02236 2.85593 R13 2.80396 -0.00954 0.00000 -0.02760 -0.02760 2.77635 R14 2.07204 -0.00387 0.00000 -0.01123 -0.01123 2.06081 R15 2.07051 -0.00398 0.00000 -0.01150 -0.01150 2.05901 R16 2.06752 -0.00386 0.00000 -0.01110 -0.01110 2.05641 R17 2.06887 -0.00371 0.00000 -0.01071 -0.01071 2.05815 R18 2.06522 -0.00328 0.00000 -0.00941 -0.00941 2.05581 R19 2.06939 -0.00384 0.00000 -0.01110 -0.01110 2.05829 R20 2.76413 -0.01790 0.00000 -0.04832 -0.04832 2.71581 R21 1.83969 -0.01183 0.00000 -0.02230 -0.02230 1.81740 R22 2.49764 -0.02124 0.00000 -0.03430 -0.03430 2.46334 A1 1.88686 0.00073 0.00000 0.00389 0.00387 1.89073 A2 1.89832 0.00065 0.00000 0.00422 0.00421 1.90254 A3 1.94176 -0.00068 0.00000 -0.00425 -0.00426 1.93750 A4 1.88633 0.00071 0.00000 0.00459 0.00458 1.89092 A5 1.92476 -0.00084 0.00000 -0.00525 -0.00526 1.91949 A6 1.92445 -0.00049 0.00000 -0.00269 -0.00269 1.92175 A7 1.92518 -0.00003 0.00000 -0.00245 -0.00245 1.92272 A8 1.93422 0.00057 0.00000 0.00330 0.00328 1.93750 A9 1.92976 -0.00027 0.00000 0.00024 0.00023 1.92999 A10 1.98233 -0.00081 0.00000 -0.00660 -0.00660 1.97573 A11 1.91405 0.00020 0.00000 0.00103 0.00104 1.91509 A12 1.77324 0.00036 0.00000 0.00514 0.00514 1.77838 A13 1.90425 0.00068 0.00000 0.00048 0.00044 1.90469 A14 1.88038 0.00071 0.00000 0.00379 0.00380 1.88418 A15 2.02962 -0.00252 0.00000 -0.01290 -0.01292 2.01670 A16 1.85971 -0.00019 0.00000 0.00513 0.00511 1.86483 A17 1.89892 0.00066 0.00000 0.00036 0.00032 1.89924 A18 1.88369 0.00082 0.00000 0.00472 0.00473 1.88841 A19 1.94788 -0.00003 0.00000 -0.00289 -0.00289 1.94498 A20 1.98510 -0.00063 0.00000 -0.00467 -0.00468 1.98042 A21 1.84720 -0.00014 0.00000 -0.00175 -0.00174 1.84546 A22 1.93693 0.00029 0.00000 0.00251 0.00249 1.93942 A23 1.84518 0.00009 0.00000 0.00456 0.00455 1.84973 A24 1.89298 0.00047 0.00000 0.00297 0.00295 1.89593 A25 1.93846 -0.00074 0.00000 -0.00474 -0.00474 1.93372 A26 1.91146 -0.00054 0.00000 -0.00334 -0.00334 1.90811 A27 1.92477 -0.00048 0.00000 -0.00263 -0.00264 1.92213 A28 1.89446 0.00059 0.00000 0.00304 0.00303 1.89749 A29 1.90064 0.00066 0.00000 0.00413 0.00413 1.90477 A30 1.89322 0.00056 0.00000 0.00386 0.00386 1.89708 A31 1.91536 -0.00053 0.00000 -0.00329 -0.00330 1.91206 A32 1.94971 -0.00093 0.00000 -0.00600 -0.00601 1.94370 A33 1.92311 -0.00051 0.00000 -0.00271 -0.00272 1.92039 A34 1.88549 0.00066 0.00000 0.00325 0.00324 1.88873 A35 1.89607 0.00061 0.00000 0.00437 0.00437 1.90044 A36 1.89290 0.00078 0.00000 0.00485 0.00484 1.89775 A37 1.90734 -0.00315 0.00000 -0.01238 -0.01238 1.89496 A38 1.74403 -0.00083 0.00000 -0.00508 -0.00508 1.73895 A39 1.95908 -0.00379 0.00000 -0.01491 -0.01491 1.94417 D1 0.97195 0.00020 0.00000 0.00235 0.00235 0.97431 D2 -3.10063 -0.00046 0.00000 -0.00564 -0.00564 -3.10627 D3 -1.14817 0.00014 0.00000 0.00253 0.00253 -1.14564 D4 -1.12162 0.00028 0.00000 0.00372 0.00372 -1.11790 D5 1.08898 -0.00038 0.00000 -0.00427 -0.00428 1.08471 D6 3.04144 0.00023 0.00000 0.00390 0.00389 3.04534 D7 3.07974 0.00024 0.00000 0.00304 0.00305 3.08278 D8 -0.99285 -0.00042 0.00000 -0.00495 -0.00495 -0.99780 D9 0.95961 0.00018 0.00000 0.00322 0.00322 0.96283 D10 1.03953 0.00033 0.00000 -0.00928 -0.00928 1.03025 D11 -0.97285 -0.00017 0.00000 -0.01760 -0.01759 -0.99044 D12 -3.08870 -0.00009 0.00000 -0.01797 -0.01796 -3.10665 D13 -1.14393 0.00022 0.00000 -0.00671 -0.00672 -1.15065 D14 3.12688 -0.00029 0.00000 -0.01502 -0.01503 3.11185 D15 1.01104 -0.00021 0.00000 -0.01540 -0.01540 0.99564 D16 -3.11423 0.00011 0.00000 -0.00991 -0.00991 -3.12414 D17 1.15658 -0.00040 0.00000 -0.01822 -0.01822 1.13835 D18 -0.95927 -0.00032 0.00000 -0.01860 -0.01859 -0.97786 D19 -1.16560 0.00005 0.00000 0.00379 0.00380 -1.16180 D20 3.02681 0.00017 0.00000 0.00575 0.00575 3.03257 D21 0.92151 0.00015 0.00000 0.00544 0.00544 0.92695 D22 1.01300 -0.00016 0.00000 -0.00192 -0.00191 1.01108 D23 -1.07777 -0.00004 0.00000 0.00004 0.00004 -1.07773 D24 3.10011 -0.00006 0.00000 -0.00027 -0.00027 3.09984 D25 3.06681 -0.00007 0.00000 -0.00066 -0.00066 3.06615 D26 0.97605 0.00004 0.00000 0.00130 0.00129 0.97734 D27 -1.12926 0.00003 0.00000 0.00099 0.00098 -1.12827 D28 1.10301 -0.00017 0.00000 0.00386 0.00386 1.10687 D29 -1.02368 -0.00010 0.00000 0.00609 0.00609 -1.01758 D30 -3.12619 0.00056 0.00000 0.01049 0.01048 -3.11571 D31 0.51622 0.00014 0.00000 0.00475 0.00474 0.52095 D32 2.72403 0.00000 0.00000 0.00192 0.00191 2.72595 D33 -1.48281 0.00012 0.00000 0.00177 0.00176 -1.48105 D34 2.67394 -0.00027 0.00000 -0.00382 -0.00382 2.67012 D35 -1.40143 -0.00041 0.00000 -0.00665 -0.00665 -1.40807 D36 0.67492 -0.00028 0.00000 -0.00681 -0.00680 0.66812 D37 -1.59787 0.00028 0.00000 0.00489 0.00490 -1.59297 D38 0.60995 0.00015 0.00000 0.00206 0.00207 0.61202 D39 2.68629 0.00027 0.00000 0.00191 0.00192 2.68821 D40 0.92181 -0.00001 0.00000 0.00093 0.00093 0.92275 D41 -1.17044 0.00007 0.00000 0.00230 0.00230 -1.16814 D42 3.03055 0.00001 0.00000 0.00125 0.00125 3.03180 D43 3.13536 -0.00031 0.00000 -0.00468 -0.00468 3.13068 D44 1.04311 -0.00023 0.00000 -0.00331 -0.00332 1.03979 D45 -1.03909 -0.00029 0.00000 -0.00437 -0.00437 -1.04346 D46 -1.12820 0.00024 0.00000 0.00396 0.00396 -1.12423 D47 3.06274 0.00032 0.00000 0.00532 0.00533 3.06806 D48 0.98054 0.00025 0.00000 0.00427 0.00428 0.98482 D49 2.85458 0.00014 0.00000 -0.00223 -0.00223 2.85236 D50 0.78603 0.00020 0.00000 -0.00026 -0.00026 0.78578 D51 -1.29233 -0.00043 0.00000 -0.00716 -0.00717 -1.29950 D52 -2.11620 0.00105 0.00000 0.11926 0.11926 -1.99694 Item Value Threshold Converged? Maximum Force 0.021240 0.000450 NO RMS Force 0.003729 0.000300 NO Maximum Displacement 0.231704 0.001800 NO RMS Displacement 0.038042 0.001200 NO Predicted change in Energy=-2.112803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.705681 0.530750 1.376061 2 6 0 -2.413760 -0.470981 1.065038 3 1 0 -2.193002 -1.056472 1.957749 4 1 0 -3.249906 -0.939271 0.545821 5 6 0 -1.193984 -0.426505 0.158079 6 6 0 -0.045149 0.304937 0.854863 7 1 0 0.197705 -0.213825 1.785032 8 1 0 -0.397476 1.298617 1.130168 9 6 0 1.220965 0.461427 0.037627 10 1 0 1.002580 0.519360 -1.027295 11 6 0 2.083765 1.620526 0.480433 12 1 0 2.290069 1.563236 1.549740 13 1 0 1.564587 2.555979 0.274114 14 1 0 3.025272 1.616452 -0.065225 15 6 0 -0.815988 -1.821638 -0.316518 16 1 0 -0.476260 -2.415379 0.530983 17 1 0 -0.013912 -1.786782 -1.050656 18 1 0 -1.680018 -2.309886 -0.765324 19 8 0 -1.509196 0.233533 -1.082048 20 8 0 -1.858788 1.598313 -0.798252 21 1 0 -2.783885 1.585438 -1.060820 22 8 0 1.975139 -0.784855 0.228678 23 8 0 2.901231 -0.923970 -0.678086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088769 0.000000 3 H 1.766487 1.090169 0.000000 4 H 1.773821 1.089963 1.767575 0.000000 5 C 2.164497 1.520659 2.152605 2.154086 0.000000 6 C 2.720491 2.501308 2.771834 3.451670 1.529816 7 H 3.025112 2.721079 2.540741 3.734693 2.151512 8 H 2.444973 2.683490 3.074939 3.672323 2.134345 9 C 4.149068 3.890525 4.200721 4.712632 2.575832 10 H 4.418987 4.126743 4.648169 4.762975 2.669207 11 C 4.992850 4.994386 5.257330 5.916492 3.877871 12 H 5.104284 5.147717 5.208385 6.161308 4.246695 13 H 4.852941 5.061156 5.477582 5.955665 4.064282 14 H 6.008318 5.934471 6.202204 6.803158 4.693151 15 C 3.459696 2.507159 2.766575 2.728765 1.521355 16 H 3.790007 2.796392 2.613330 3.142010 2.147046 17 H 4.301805 3.459301 3.785800 3.706571 2.168862 18 H 3.702259 2.696325 3.041270 2.462160 2.153143 19 O 2.749948 2.434041 3.372250 2.656219 1.439766 20 O 2.566039 2.839335 3.841240 3.190780 2.335899 21 H 2.656477 2.980792 4.054700 3.028635 2.839264 22 O 4.995737 4.478889 4.520715 5.236938 3.190100 23 O 6.145990 5.611845 5.737281 6.271735 4.209207 6 7 8 9 10 6 C 0.000000 7 H 1.092386 0.000000 8 H 1.089645 1.752304 0.000000 9 C 1.515061 2.134585 2.124591 0.000000 10 H 2.164770 3.015720 2.687386 1.088626 0.000000 11 C 2.530463 2.936673 2.585022 1.511295 2.157492 12 H 2.742155 2.755231 2.732941 2.154867 3.064052 13 H 2.827668 3.438467 2.482636 2.135685 2.481397 14 H 3.463253 3.842982 3.639395 2.144805 2.494088 15 C 2.547283 2.833575 3.464685 3.080094 3.048387 16 H 2.773243 2.621776 3.762845 3.376387 3.637017 17 H 2.829712 3.249631 3.797736 2.786346 2.520336 18 H 3.483547 3.797845 4.273066 4.091528 3.907632 19 O 2.429024 3.366569 2.695222 2.959626 2.528579 20 O 2.773968 3.766479 2.438043 3.387637 3.066598 21 H 3.579134 4.497344 3.252329 4.302187 3.933823 22 O 2.379353 2.430553 3.283724 1.469182 2.055314 23 O 3.541370 3.725629 4.369342 2.292349 2.410399 11 12 13 14 15 11 C 0.000000 12 H 1.090532 0.000000 13 H 1.089580 1.771746 0.000000 14 H 1.088208 1.775237 1.769594 0.000000 15 C 4.570797 4.958617 5.017919 5.161288 0.000000 16 H 4.779625 4.951749 5.380097 5.373254 1.089128 17 H 4.284184 4.826283 4.806896 4.667947 1.087887 18 H 5.582661 6.010173 5.940078 6.168146 1.089202 19 O 4.156255 4.809244 4.084247 4.848484 2.300066 20 O 4.144786 4.767317 3.713030 4.938795 3.607710 21 H 5.105948 5.706184 4.651152 5.893936 4.004345 22 O 2.420958 2.712548 3.366272 2.637316 3.026970 23 O 2.912882 3.394543 3.847512 2.616244 3.841126 16 17 18 19 20 16 H 0.000000 17 H 1.763655 0.000000 18 H 1.772166 1.769452 0.000000 19 O 3.268878 2.513669 2.568750 0.000000 20 O 4.448368 3.863437 3.912424 1.437143 0.000000 21 H 4.885234 4.364026 4.059481 1.858206 0.961724 22 O 2.959621 2.568439 4.083372 3.859495 4.629586 23 O 3.885047 3.062893 4.787088 4.577648 5.388333 21 22 23 21 H 0.000000 22 O 5.470777 0.000000 23 O 6.226087 1.303541 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 -2.700445 0.518134 1.380535 2 6 0 -2.403296 -0.482530 1.071030 3 1 0 -2.176123 -1.064456 1.964463 4 1 0 -3.238143 -0.957255 0.555583 5 6 0 -1.186661 -0.432726 0.160138 6 6 0 -0.040208 0.307517 0.851529 7 1 0 0.208764 -0.207454 1.782188 8 1 0 -0.397823 1.299668 1.125525 9 6 0 1.222350 0.469838 0.029940 10 1 0 1.000281 0.523811 -1.034427 11 6 0 2.079331 1.635336 0.467216 12 1 0 2.289330 1.581942 1.536005 13 1 0 1.553725 2.567049 0.260258 14 1 0 3.019135 1.635753 -0.081387 15 6 0 -0.801513 -1.826651 -0.312255 16 1 0 -0.455464 -2.416201 0.535613 17 1 0 -0.001969 -1.788629 -1.048992 18 1 0 -1.663901 -2.321334 -0.757156 19 8 0 -1.509834 0.222311 -1.080593 20 8 0 -1.866987 1.585592 -0.799015 21 1 0 -2.792804 1.566348 -1.058643 22 8 0 1.984827 -0.771281 0.221647 23 8 0 2.908922 -0.906881 -0.687683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9601449 0.8602283 0.7391539 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 605.7732529224 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 = 605.7574023464 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001909 -0.000134 -0.001671 Ang= 0.29 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) = -537.186338483 A.U. after 16 cycles NFock= 16 Conv=0.93D-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 -0.000041807 -0.000109598 0.000405659 2 6 -0.000634770 -0.000520215 0.000370798 3 1 -0.000265606 0.000185224 -0.000039653 4 1 -0.000264301 -0.000125739 0.000184701 5 6 -0.000025812 -0.001020846 -0.002830079 6 6 -0.000242064 0.000971457 0.000675218 7 1 -0.000004234 0.000179796 0.000025966 8 1 0.000081557 -0.000368233 0.000253005 9 6 0.000877572 -0.002745440 0.002309727 10 1 -0.000044845 0.000122945 -0.000106332 11 6 0.000284240 0.000553867 -0.000430421 12 1 0.000000651 0.000063527 0.000040455 13 1 0.000151374 -0.000002958 0.000073722 14 1 0.000124953 0.000307526 0.000113166 15 6 0.000080867 -0.000914256 0.000908286 16 1 0.000014097 -0.000316227 -0.000326035 17 1 -0.000356836 -0.000282938 -0.000057334 18 1 0.000109737 -0.000160109 -0.000120159 19 8 0.000326087 0.005717330 0.004310601 20 8 -0.001569254 -0.005575551 -0.004544296 21 1 0.000098002 0.002563296 0.000695930 22 8 0.003237406 0.002718303 -0.005071891 23 8 -0.001937013 -0.001241159 0.003158964 ------------------------------------------------------------------- Cartesian Forces: Max 0.005717330 RMS 0.001702547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007464239 RMS 0.001171110 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.99D-03 DEPred=-2.11D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 5.0037D-01 Trust test= 9.44D-01 RLast= 1.67D-01 DXMaxT set to 5.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00318 0.00331 0.00390 0.00460 Eigenvalues --- 0.00479 0.00583 0.00985 0.03247 0.03947 Eigenvalues --- 0.04046 0.04772 0.05056 0.05530 0.05548 Eigenvalues --- 0.05671 0.05681 0.05702 0.05821 0.05833 Eigenvalues --- 0.06831 0.07706 0.08768 0.12519 0.15611 Eigenvalues --- 0.15844 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16250 Eigenvalues --- 0.16628 0.16942 0.19133 0.22111 0.23621 Eigenvalues --- 0.25047 0.28350 0.29108 0.29366 0.29849 Eigenvalues --- 0.31155 0.33915 0.34058 0.34103 0.34126 Eigenvalues --- 0.34160 0.34209 0.34235 0.34256 0.34302 Eigenvalues --- 0.34336 0.34450 0.34471 0.35263 0.36105 Eigenvalues --- 0.40495 0.52643 0.58789 RFO step: Lambda=-6.57186417D-04 EMin= 2.30509586D-03 Quartic linear search produced a step of -0.04381. Iteration 1 RMS(Cart)= 0.02346230 RMS(Int)= 0.00017700 Iteration 2 RMS(Cart)= 0.00031814 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00003 0.00046 -0.00206 -0.00160 2.05587 R2 2.06012 -0.00018 0.00049 -0.00279 -0.00230 2.05782 R3 2.05973 0.00017 0.00050 -0.00185 -0.00135 2.05838 R4 2.87363 0.00153 0.00101 0.00028 0.00129 2.87492 R5 2.89093 0.00264 0.00119 0.00336 0.00455 2.89548 R6 2.87494 0.00137 0.00104 -0.00036 0.00068 2.87562 R7 2.72076 0.00109 0.00115 -0.00260 -0.00145 2.71931 R8 2.06431 -0.00006 0.00047 -0.00236 -0.00189 2.06242 R9 2.05913 -0.00030 0.00044 -0.00290 -0.00246 2.05668 R10 2.86305 0.00218 0.00111 0.00186 0.00297 2.86602 R11 2.05720 0.00012 0.00036 -0.00136 -0.00099 2.05621 R12 2.85593 0.00097 0.00098 -0.00151 -0.00053 2.85540 R13 2.77635 -0.00084 0.00121 -0.00798 -0.00678 2.76958 R14 2.06081 0.00004 0.00049 -0.00220 -0.00171 2.05910 R15 2.05901 -0.00009 0.00050 -0.00260 -0.00210 2.05691 R16 2.05641 0.00005 0.00049 -0.00213 -0.00165 2.05477 R17 2.05815 -0.00008 0.00047 -0.00241 -0.00194 2.05621 R18 2.05581 -0.00023 0.00041 -0.00257 -0.00216 2.05365 R19 2.05829 0.00003 0.00049 -0.00218 -0.00169 2.05660 R20 2.71581 -0.00326 0.00212 -0.01838 -0.01626 2.69954 R21 1.81740 -0.00032 0.00098 -0.00513 -0.00416 1.81324 R22 2.46334 -0.00344 0.00150 -0.01234 -0.01084 2.45250 A1 1.89073 -0.00038 -0.00017 -0.00256 -0.00273 1.88800 A2 1.90254 -0.00019 -0.00018 0.00099 0.00080 1.90334 A3 1.93750 0.00030 0.00019 0.00100 0.00119 1.93868 A4 1.89092 -0.00029 -0.00020 -0.00098 -0.00118 1.88973 A5 1.91949 0.00019 0.00023 -0.00060 -0.00036 1.91913 A6 1.92175 0.00034 0.00012 0.00204 0.00216 1.92391 A7 1.92272 -0.00003 0.00011 -0.00269 -0.00260 1.92013 A8 1.93750 -0.00062 -0.00014 -0.00665 -0.00680 1.93069 A9 1.92999 0.00001 -0.00001 0.00021 0.00021 1.93020 A10 1.97573 0.00030 0.00029 -0.00020 0.00005 1.97578 A11 1.91509 0.00019 -0.00005 0.00583 0.00578 1.92087 A12 1.77838 0.00017 -0.00023 0.00423 0.00400 1.78238 A13 1.90469 -0.00044 -0.00002 0.00010 0.00008 1.90477 A14 1.88418 -0.00076 -0.00017 -0.00303 -0.00320 1.88097 A15 2.01670 0.00209 0.00057 0.00781 0.00837 2.02506 A16 1.86483 0.00017 -0.00022 -0.00316 -0.00339 1.86144 A17 1.89924 -0.00073 -0.00001 -0.00202 -0.00205 1.89720 A18 1.88841 -0.00046 -0.00021 -0.00051 -0.00072 1.88770 A19 1.94498 -0.00020 0.00013 -0.00371 -0.00360 1.94138 A20 1.98042 -0.00034 0.00020 -0.00176 -0.00158 1.97885 A21 1.84546 0.00118 0.00008 0.00983 0.00991 1.85536 A22 1.93942 0.00007 -0.00011 -0.00417 -0.00429 1.93512 A23 1.84973 -0.00016 -0.00020 0.00067 0.00048 1.85020 A24 1.89593 -0.00051 -0.00013 0.00019 0.00005 1.89598 A25 1.93372 -0.00004 0.00021 -0.00136 -0.00115 1.93256 A26 1.90811 0.00011 0.00015 -0.00025 -0.00010 1.90801 A27 1.92213 0.00048 0.00012 0.00262 0.00274 1.92487 A28 1.89749 -0.00011 -0.00013 -0.00063 -0.00076 1.89673 A29 1.90477 -0.00019 -0.00018 0.00011 -0.00007 1.90470 A30 1.89708 -0.00026 -0.00017 -0.00052 -0.00069 1.89639 A31 1.91206 0.00060 0.00014 0.00361 0.00375 1.91581 A32 1.94370 0.00027 0.00026 0.00023 0.00049 1.94419 A33 1.92039 0.00009 0.00012 -0.00066 -0.00055 1.91985 A34 1.88873 -0.00031 -0.00014 0.00005 -0.00010 1.88864 A35 1.90044 -0.00032 -0.00019 -0.00081 -0.00100 1.89944 A36 1.89775 -0.00035 -0.00021 -0.00247 -0.00269 1.89506 A37 1.89496 0.00746 0.00054 0.02591 0.02646 1.92142 A38 1.73895 0.00480 0.00022 0.02748 0.02770 1.76665 A39 1.94417 0.00456 0.00065 0.01432 0.01498 1.95915 D1 0.97431 -0.00004 -0.00010 -0.00568 -0.00579 0.96851 D2 -3.10627 -0.00013 0.00025 -0.01284 -0.01259 -3.11887 D3 -1.14564 -0.00026 -0.00011 -0.01135 -0.01146 -1.15711 D4 -1.11790 0.00011 -0.00016 -0.00274 -0.00291 -1.12081 D5 1.08471 0.00003 0.00019 -0.00990 -0.00971 1.07500 D6 3.04534 -0.00011 -0.00017 -0.00841 -0.00858 3.03676 D7 3.08278 0.00014 -0.00013 -0.00242 -0.00256 3.08022 D8 -0.99780 0.00005 0.00022 -0.00958 -0.00936 -1.00716 D9 0.96283 -0.00008 -0.00014 -0.00809 -0.00823 0.95460 D10 1.03025 -0.00048 0.00041 -0.01717 -0.01677 1.01348 D11 -0.99044 -0.00004 0.00077 -0.01185 -0.01108 -1.00152 D12 -3.10665 -0.00027 0.00079 -0.01412 -0.01333 -3.11998 D13 -1.15065 0.00014 0.00029 -0.00614 -0.00584 -1.15649 D14 3.11185 0.00058 0.00066 -0.00082 -0.00016 3.11169 D15 0.99564 0.00035 0.00067 -0.00308 -0.00240 0.99324 D16 -3.12414 -0.00036 0.00043 -0.01484 -0.01441 -3.13855 D17 1.13835 0.00008 0.00080 -0.00951 -0.00872 1.12963 D18 -0.97786 -0.00015 0.00081 -0.01178 -0.01096 -0.98882 D19 -1.16180 0.00006 -0.00017 -0.00437 -0.00454 -1.16634 D20 3.03257 -0.00011 -0.00025 -0.00693 -0.00719 3.02538 D21 0.92695 0.00009 -0.00024 -0.00352 -0.00377 0.92319 D22 1.01108 -0.00024 0.00008 -0.01331 -0.01322 0.99786 D23 -1.07773 -0.00041 0.00000 -0.01587 -0.01587 -1.09360 D24 3.09984 -0.00021 0.00001 -0.01246 -0.01245 3.08739 D25 3.06615 0.00022 0.00003 -0.00398 -0.00395 3.06220 D26 0.97734 0.00005 -0.00006 -0.00655 -0.00660 0.97074 D27 -1.12827 0.00025 -0.00004 -0.00314 -0.00318 -1.13146 D28 1.10687 0.00005 -0.00017 -0.01381 -0.01398 1.09289 D29 -1.01758 -0.00005 -0.00027 -0.01445 -0.01471 -1.03229 D30 -3.11571 -0.00057 -0.00046 -0.01913 -0.01960 -3.13530 D31 0.52095 0.00002 -0.00021 -0.02374 -0.02395 0.49700 D32 2.72595 -0.00032 -0.00008 -0.03389 -0.03397 2.69198 D33 -1.48105 -0.00037 -0.00008 -0.02824 -0.02831 -1.50935 D34 2.67012 0.00037 0.00017 -0.01960 -0.01943 2.65068 D35 -1.40807 0.00003 0.00029 -0.02974 -0.02945 -1.43752 D36 0.66812 -0.00001 0.00030 -0.02409 -0.02379 0.64433 D37 -1.59297 -0.00006 -0.00021 -0.02467 -0.02489 -1.61787 D38 0.61202 -0.00040 -0.00009 -0.03482 -0.03491 0.57711 D39 2.68821 -0.00044 -0.00008 -0.02917 -0.02925 2.65896 D40 0.92275 0.00042 -0.00004 0.00667 0.00662 0.92937 D41 -1.16814 0.00052 -0.00010 0.00845 0.00835 -1.15979 D42 3.03180 0.00048 -0.00005 0.00765 0.00759 3.03939 D43 3.13068 -0.00006 0.00021 -0.00321 -0.00300 3.12768 D44 1.03979 0.00004 0.00015 -0.00142 -0.00127 1.03852 D45 -1.04346 0.00000 0.00019 -0.00222 -0.00203 -1.04549 D46 -1.12423 -0.00051 -0.00017 -0.00465 -0.00482 -1.12905 D47 3.06806 -0.00042 -0.00023 -0.00286 -0.00309 3.06497 D48 0.98482 -0.00046 -0.00019 -0.00366 -0.00385 0.98097 D49 2.85236 0.00009 0.00010 -0.00153 -0.00144 2.85092 D50 0.78578 -0.00018 0.00001 -0.00231 -0.00231 0.78347 D51 -1.29950 0.00009 0.00031 0.00213 0.00246 -1.29704 D52 -1.99694 -0.00008 -0.00522 0.01896 0.01373 -1.98321 Item Value Threshold Converged? Maximum Force 0.007464 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.088631 0.001800 NO RMS Displacement 0.023385 0.001200 NO Predicted change in Energy=-3.361652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.689191 0.525048 1.402005 2 6 0 -2.407944 -0.472280 1.070635 3 1 0 -2.183382 -1.072078 1.951334 4 1 0 -3.252464 -0.926720 0.554173 5 6 0 -1.195271 -0.422369 0.153348 6 6 0 -0.037157 0.295951 0.853702 7 1 0 0.197970 -0.225977 1.782911 8 1 0 -0.382737 1.289493 1.132892 9 6 0 1.237263 0.448546 0.045776 10 1 0 1.025170 0.490252 -1.020637 11 6 0 2.080846 1.626949 0.473440 12 1 0 2.280013 1.590315 1.544086 13 1 0 1.549863 2.550258 0.249111 14 1 0 3.025566 1.629433 -0.064891 15 6 0 -0.830574 -1.818668 -0.329315 16 1 0 -0.482294 -2.418551 0.509021 17 1 0 -0.040900 -1.786596 -1.075237 18 1 0 -1.702381 -2.300444 -0.767786 19 8 0 -1.519361 0.247986 -1.078032 20 8 0 -1.885778 1.603811 -0.816898 21 1 0 -2.812609 1.597892 -1.065167 22 8 0 2.007863 -0.780107 0.256874 23 8 0 2.941795 -0.933142 -0.631185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087920 0.000000 3 H 1.763070 1.088952 0.000000 4 H 1.773055 1.089249 1.765255 0.000000 5 C 2.165304 1.521342 2.152031 2.155707 0.000000 6 C 2.717795 2.501574 2.771748 3.452947 1.532224 7 H 3.007462 2.712709 2.532804 3.729120 2.152943 8 H 2.444694 2.684992 3.080453 3.671764 2.133117 9 C 4.154787 3.896895 4.200508 4.723079 2.585979 10 H 4.434737 4.133541 4.644168 4.773467 2.672355 11 C 4.982938 4.991256 5.258571 5.913708 3.877513 12 H 5.084090 5.143480 5.213069 6.158222 4.250017 13 H 4.837377 5.047264 5.473208 5.936731 4.047399 14 H 6.002491 5.935456 6.204552 6.806674 4.698189 15 C 3.456144 2.502142 2.754786 2.727943 1.521715 16 H 3.785840 2.794907 2.605178 3.146655 2.149321 17 H 4.300450 3.454719 3.776360 3.702500 2.168665 18 H 3.696646 2.686967 3.022227 2.457122 2.152397 19 O 2.756058 2.434160 3.370542 2.654746 1.438996 20 O 2.594751 2.854049 3.861614 3.186103 2.350231 21 H 2.693170 3.001836 4.077247 3.031402 2.860422 22 O 5.007701 4.500701 4.530229 5.270761 3.224711 23 O 6.161833 5.632787 5.740744 6.306660 4.241662 6 7 8 9 10 6 C 0.000000 7 H 1.091385 0.000000 8 H 1.088346 1.748254 0.000000 9 C 1.516633 2.133717 2.124479 0.000000 10 H 2.163201 3.009506 2.694193 1.088099 0.000000 11 C 2.530235 2.948435 2.572546 1.511013 2.153787 12 H 2.742495 2.773239 2.711053 2.153113 3.059832 13 H 2.822421 3.447845 2.470939 2.134539 2.476123 14 H 3.464427 3.853857 3.628604 2.145872 2.492542 15 C 2.549638 2.838321 3.463996 3.091424 3.041845 16 H 2.772269 2.625440 3.761478 3.375162 3.615721 17 H 2.838631 3.265211 3.801975 2.808244 2.514662 18 H 3.484748 3.797473 4.271029 4.106135 3.910429 19 O 2.435329 3.370291 2.695336 2.983646 2.556682 20 O 2.814037 3.801202 2.481856 3.439801 3.123323 21 H 3.616662 4.527872 3.291026 4.353924 3.994671 22 O 2.386673 2.431370 3.281100 1.465597 2.052202 23 O 3.548198 3.722434 4.370879 2.296250 2.418920 11 12 13 14 15 11 C 0.000000 12 H 1.089629 0.000000 13 H 1.088470 1.769625 0.000000 14 H 1.087337 1.773749 1.767545 0.000000 15 C 4.581818 4.980616 5.008849 5.179684 0.000000 16 H 4.789261 4.977218 5.374595 5.387080 1.088102 17 H 4.307261 4.863231 4.805489 4.700348 1.086744 18 H 5.592662 6.028451 5.927940 6.188011 1.088308 19 O 4.155730 4.807555 4.059790 4.857078 2.303489 20 O 4.171285 4.788344 3.719645 4.968648 3.614492 21 H 5.129723 5.722155 4.654620 5.923329 4.017813 22 O 2.417880 2.711066 3.361719 2.635363 3.078790 23 O 2.918132 3.396703 3.853112 2.625737 3.886650 16 17 18 19 20 16 H 0.000000 17 H 1.761837 0.000000 18 H 1.769971 1.766093 0.000000 19 O 3.271799 2.515030 2.573761 0.000000 20 O 4.461751 3.868485 3.908869 1.428536 0.000000 21 H 4.903085 4.374612 4.064242 1.869465 0.959525 22 O 2.991481 2.642910 4.138510 3.908997 4.690042 23 O 3.902678 3.134013 4.843196 4.636447 5.456746 21 22 23 21 H 0.000000 22 O 5.535307 0.000000 23 O 6.301399 1.297805 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 -2.678751 0.476931 1.431034 2 6 0 -2.389315 -0.513210 1.085466 3 1 0 -2.147403 -1.119813 1.956860 4 1 0 -3.234175 -0.972248 0.573649 5 6 0 -1.187973 -0.438484 0.155049 6 6 0 -0.030632 0.286217 0.850088 7 1 0 0.221462 -0.242928 1.770727 8 1 0 -0.384947 1.272357 1.144171 9 6 0 1.232467 0.463172 0.029451 10 1 0 1.007623 0.513939 -1.033953 11 6 0 2.066626 1.647035 0.460506 12 1 0 2.278533 1.601135 1.528344 13 1 0 1.521984 2.566193 0.252466 14 1 0 3.004986 1.666930 -0.088480 15 6 0 -0.812022 -1.824869 -0.347158 16 1 0 -0.446896 -2.429585 0.480470 17 1 0 -0.031433 -1.775015 -1.101617 18 1 0 -1.682938 -2.312426 -0.780986 19 8 0 -1.534289 0.241286 -1.065069 20 8 0 -1.914021 1.589604 -0.784791 21 1 0 -2.843510 1.575090 -1.022549 22 8 0 2.020226 -0.758222 0.218155 23 8 0 2.945653 -0.890134 -0.682112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9605339 0.8482406 0.7295242 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 604.3221649026 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 = 604.3063462955 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.005257 -0.002102 -0.003261 Ang= -0.75 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) = -537.186593187 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000345686 0.000627124 0.000328059 2 6 -0.000125278 0.000147768 0.000292554 3 1 -0.000029577 -0.000312325 0.000582504 4 1 -0.000495825 -0.000187573 -0.000246766 5 6 -0.000473487 0.000181264 -0.000118552 6 6 -0.000202949 0.000081923 -0.000193545 7 1 -0.000033910 -0.000336828 0.000556181 8 1 -0.000237871 0.000747805 0.000232772 9 6 0.000171528 -0.000787802 -0.000227712 10 1 -0.000105346 0.000074665 -0.000852049 11 6 0.000164623 0.000479223 -0.000096696 12 1 0.000201617 0.000077915 0.000677870 13 1 -0.000217356 0.000599866 -0.000086199 14 1 0.000586655 0.000077020 -0.000236488 15 6 0.000116569 0.000248845 -0.000041386 16 1 0.000187281 -0.000195452 0.000442895 17 1 0.000661341 -0.000072467 -0.000653423 18 1 -0.000343881 -0.000385584 -0.000400169 19 8 0.000216070 0.000843174 -0.000659678 20 8 0.002779365 -0.001145002 0.000918291 21 1 -0.001950574 -0.000407376 -0.000246188 22 8 -0.001235466 -0.000229968 0.000779735 23 8 0.000712158 -0.000126212 -0.000752011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779365 RMS 0.000614244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612796 RMS 0.000524667 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= -2.55D-04 DEPred=-3.36D-04 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 8.4152D-01 3.4573D-01 Trust test= 7.58D-01 RLast= 1.15D-01 DXMaxT set to 5.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00318 0.00330 0.00391 0.00460 Eigenvalues --- 0.00467 0.00583 0.01000 0.03199 0.03980 Eigenvalues --- 0.04188 0.04771 0.04998 0.05527 0.05533 Eigenvalues --- 0.05666 0.05676 0.05679 0.05777 0.05826 Eigenvalues --- 0.06943 0.07681 0.08852 0.12593 0.15332 Eigenvalues --- 0.15856 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16055 0.16088 Eigenvalues --- 0.16899 0.17012 0.19274 0.22116 0.24214 Eigenvalues --- 0.26457 0.28358 0.29175 0.29409 0.29628 Eigenvalues --- 0.30792 0.33923 0.34085 0.34116 0.34144 Eigenvalues --- 0.34182 0.34222 0.34256 0.34285 0.34335 Eigenvalues --- 0.34356 0.34467 0.34519 0.36046 0.36884 Eigenvalues --- 0.41299 0.54014 0.59562 RFO step: Lambda=-1.23502385D-04 EMin= 2.28614990D-03 Quartic linear search produced a step of -0.18658. Iteration 1 RMS(Cart)= 0.01966545 RMS(Int)= 0.00090421 Iteration 2 RMS(Cart)= 0.00089105 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05587 0.00076 0.00030 0.00128 0.00158 2.05746 R2 2.05782 0.00064 0.00043 0.00074 0.00117 2.05899 R3 2.05838 0.00058 0.00025 0.00097 0.00122 2.05960 R4 2.87492 0.00136 -0.00024 0.00447 0.00423 2.87915 R5 2.89548 0.00007 -0.00085 0.00222 0.00137 2.89685 R6 2.87562 0.00073 -0.00013 0.00251 0.00239 2.87801 R7 2.71931 -0.00058 0.00027 -0.00148 -0.00121 2.71810 R8 2.06242 0.00063 0.00035 0.00088 0.00123 2.06365 R9 2.05668 0.00082 0.00046 0.00109 0.00155 2.05822 R10 2.86602 0.00067 -0.00055 0.00321 0.00266 2.86868 R11 2.05621 0.00086 0.00019 0.00170 0.00189 2.05810 R12 2.85540 0.00145 0.00010 0.00388 0.00398 2.85939 R13 2.76958 0.00003 0.00126 -0.00219 -0.00093 2.76865 R14 2.05910 0.00070 0.00032 0.00112 0.00144 2.06054 R15 2.05691 0.00063 0.00039 0.00081 0.00120 2.05811 R16 2.05477 0.00063 0.00031 0.00096 0.00126 2.05603 R17 2.05621 0.00051 0.00036 0.00057 0.00093 2.05715 R18 2.05365 0.00093 0.00040 0.00143 0.00184 2.05549 R19 2.05660 0.00061 0.00032 0.00090 0.00122 2.05782 R20 2.69954 -0.00156 0.00303 -0.00901 -0.00598 2.69356 R21 1.81324 0.00195 0.00078 0.00163 0.00241 1.81565 R22 2.45250 0.00104 0.00202 -0.00236 -0.00034 2.45215 A1 1.88800 -0.00019 0.00051 -0.00182 -0.00131 1.88669 A2 1.90334 -0.00014 -0.00015 -0.00070 -0.00085 1.90249 A3 1.93868 0.00022 -0.00022 0.00157 0.00135 1.94003 A4 1.88973 -0.00010 0.00022 -0.00096 -0.00074 1.88899 A5 1.91913 0.00021 0.00007 0.00112 0.00119 1.92032 A6 1.92391 -0.00001 -0.00040 0.00067 0.00027 1.92417 A7 1.92013 0.00009 0.00048 0.00022 0.00071 1.92084 A8 1.93069 0.00035 0.00127 0.00173 0.00300 1.93369 A9 1.93020 0.00011 -0.00004 0.00136 0.00131 1.93151 A10 1.97578 -0.00024 -0.00001 -0.00123 -0.00124 1.97455 A11 1.92087 -0.00034 -0.00108 -0.00282 -0.00390 1.91698 A12 1.78238 0.00002 -0.00075 0.00078 0.00002 1.78241 A13 1.90477 0.00014 -0.00001 -0.00125 -0.00127 1.90351 A14 1.88097 0.00045 0.00060 0.00131 0.00191 1.88288 A15 2.02506 -0.00113 -0.00156 -0.00115 -0.00271 2.02235 A16 1.86144 -0.00018 0.00063 -0.00073 -0.00010 1.86134 A17 1.89720 0.00046 0.00038 0.00016 0.00054 1.89774 A18 1.88770 0.00032 0.00013 0.00171 0.00184 1.88954 A19 1.94138 0.00007 0.00067 -0.00127 -0.00060 1.94078 A20 1.97885 0.00032 0.00029 0.00107 0.00137 1.98022 A21 1.85536 -0.00068 -0.00185 0.00042 -0.00143 1.85393 A22 1.93512 -0.00024 0.00080 -0.00189 -0.00108 1.93404 A23 1.85020 0.00002 -0.00009 -0.00078 -0.00087 1.84933 A24 1.89598 0.00049 -0.00001 0.00256 0.00256 1.89854 A25 1.93256 0.00013 0.00022 0.00022 0.00044 1.93300 A26 1.90801 0.00013 0.00002 0.00068 0.00070 1.90871 A27 1.92487 0.00010 -0.00051 0.00155 0.00104 1.92591 A28 1.89673 -0.00012 0.00014 -0.00089 -0.00075 1.89598 A29 1.90470 -0.00013 0.00001 -0.00083 -0.00081 1.90389 A30 1.89639 -0.00011 0.00013 -0.00079 -0.00067 1.89572 A31 1.91581 -0.00020 -0.00070 0.00042 -0.00028 1.91553 A32 1.94419 0.00010 -0.00009 0.00057 0.00048 1.94467 A33 1.91985 0.00031 0.00010 0.00156 0.00166 1.92151 A34 1.88864 0.00000 0.00002 -0.00051 -0.00049 1.88815 A35 1.89944 -0.00001 0.00019 -0.00012 0.00007 1.89951 A36 1.89506 -0.00020 0.00050 -0.00201 -0.00151 1.89356 A37 1.92142 -0.00261 -0.00494 0.00178 -0.00316 1.91826 A38 1.76665 -0.00057 -0.00517 0.00763 0.00247 1.76912 A39 1.95915 -0.00006 -0.00279 0.00562 0.00282 1.96198 D1 0.96851 -0.00008 0.00108 -0.00562 -0.00453 0.96398 D2 -3.11887 -0.00007 0.00235 -0.00579 -0.00344 -3.12231 D3 -1.15711 0.00021 0.00214 -0.00312 -0.00098 -1.15809 D4 -1.12081 -0.00012 0.00054 -0.00508 -0.00454 -1.12534 D5 1.07500 -0.00011 0.00181 -0.00526 -0.00345 1.07155 D6 3.03676 0.00017 0.00160 -0.00258 -0.00098 3.03578 D7 3.08022 -0.00013 0.00048 -0.00501 -0.00453 3.07569 D8 -1.00716 -0.00011 0.00175 -0.00519 -0.00344 -1.01060 D9 0.95460 0.00017 0.00154 -0.00252 -0.00098 0.95362 D10 1.01348 0.00017 0.00313 -0.01025 -0.00712 1.00635 D11 -1.00152 0.00007 0.00207 -0.00944 -0.00737 -1.00890 D12 -3.11998 0.00007 0.00249 -0.01189 -0.00941 -3.12939 D13 -1.15649 -0.00019 0.00109 -0.01179 -0.01070 -1.16719 D14 3.11169 -0.00029 0.00003 -0.01098 -0.01095 3.10075 D15 0.99324 -0.00029 0.00045 -0.01343 -0.01298 0.98026 D16 -3.13855 0.00015 0.00269 -0.01026 -0.00758 3.13706 D17 1.12963 0.00004 0.00163 -0.00945 -0.00782 1.12181 D18 -0.98882 0.00004 0.00205 -0.01190 -0.00986 -0.99868 D19 -1.16634 0.00000 0.00085 0.00162 0.00247 -1.16387 D20 3.02538 0.00007 0.00134 0.00161 0.00295 3.02833 D21 0.92319 0.00006 0.00070 0.00271 0.00342 0.92660 D22 0.99786 0.00021 0.00247 0.00233 0.00480 1.00266 D23 -1.09360 0.00028 0.00296 0.00232 0.00528 -1.08832 D24 3.08739 0.00027 0.00232 0.00342 0.00575 3.09314 D25 3.06220 -0.00029 0.00074 -0.00112 -0.00039 3.06181 D26 0.97074 -0.00022 0.00123 -0.00114 0.00009 0.97083 D27 -1.13146 -0.00023 0.00059 -0.00003 0.00056 -1.13090 D28 1.09289 -0.00003 0.00261 0.00405 0.00665 1.09954 D29 -1.03229 0.00001 0.00274 0.00475 0.00750 -1.02480 D30 -3.13530 0.00044 0.00366 0.00706 0.01072 -3.12459 D31 0.49700 0.00006 0.00447 0.00475 0.00922 0.50622 D32 2.69198 0.00006 0.00634 0.00202 0.00836 2.70034 D33 -1.50935 0.00039 0.00528 0.00608 0.01136 -1.49800 D34 2.65068 -0.00020 0.00363 0.00238 0.00601 2.65669 D35 -1.43752 -0.00021 0.00549 -0.00035 0.00515 -1.43238 D36 0.64433 0.00013 0.00444 0.00371 0.00814 0.65247 D37 -1.61787 0.00000 0.00464 0.00251 0.00715 -1.61071 D38 0.57711 -0.00001 0.00651 -0.00022 0.00629 0.58341 D39 2.65896 0.00033 0.00546 0.00384 0.00929 2.66826 D40 0.92937 -0.00016 -0.00124 0.00101 -0.00023 0.92914 D41 -1.15979 -0.00017 -0.00156 0.00154 -0.00002 -1.15981 D42 3.03939 -0.00017 -0.00142 0.00114 -0.00027 3.03912 D43 3.12768 0.00000 0.00056 -0.00139 -0.00083 3.12685 D44 1.03852 -0.00001 0.00024 -0.00086 -0.00062 1.03790 D45 -1.04549 -0.00002 0.00038 -0.00126 -0.00088 -1.04636 D46 -1.12905 0.00017 0.00090 -0.00188 -0.00098 -1.13004 D47 3.06497 0.00017 0.00058 -0.00135 -0.00078 3.06420 D48 0.98097 0.00016 0.00072 -0.00175 -0.00103 0.97994 D49 2.85092 -0.00020 0.00027 -0.00655 -0.00628 2.84464 D50 0.78347 0.00004 0.00043 -0.00491 -0.00448 0.77899 D51 -1.29704 0.00005 -0.00046 -0.00359 -0.00405 -1.30109 D52 -1.98321 0.00063 -0.00256 0.10902 0.10646 -1.87675 Item Value Threshold Converged? Maximum Force 0.002613 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.165163 0.001800 NO RMS Displacement 0.019816 0.001200 NO Predicted change in Energy=-7.671789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.699880 0.524322 1.393763 2 6 0 -2.414054 -0.472621 1.062396 3 1 0 -2.192297 -1.072016 1.944846 4 1 0 -3.256501 -0.929127 0.543014 5 6 0 -1.196579 -0.420109 0.147909 6 6 0 -0.043303 0.306598 0.849177 7 1 0 0.185770 -0.207593 1.784955 8 1 0 -0.390254 1.303479 1.117756 9 6 0 1.236442 0.448867 0.045151 10 1 0 1.028138 0.487313 -1.023150 11 6 0 2.086853 1.626160 0.469793 12 1 0 2.282370 1.594748 1.542051 13 1 0 1.562497 2.552337 0.238704 14 1 0 3.034394 1.620770 -0.064895 15 6 0 -0.820538 -1.815618 -0.332309 16 1 0 -0.473830 -2.413182 0.508971 17 1 0 -0.025468 -1.779791 -1.073732 18 1 0 -1.686105 -2.304002 -0.777380 19 8 0 -1.516324 0.247765 -1.085208 20 8 0 -1.876913 1.601892 -0.824434 21 1 0 -2.825101 1.578189 -0.977767 22 8 0 1.996151 -0.784743 0.263294 23 8 0 2.928839 -0.954636 -0.622741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088758 0.000000 3 H 1.763414 1.089573 0.000000 4 H 1.773729 1.089896 1.765809 0.000000 5 C 2.168875 1.523578 2.155323 2.158353 0.000000 6 C 2.720548 2.504617 2.778353 3.456211 1.532947 7 H 3.002617 2.711350 2.535349 3.729914 2.153130 8 H 2.453087 2.693206 3.094254 3.678346 2.135771 9 C 4.161620 3.900007 4.204543 4.725809 2.585589 10 H 4.443080 4.137591 4.648839 4.776746 2.672856 11 C 4.998058 5.001422 5.269445 5.923367 3.882235 12 H 5.098099 5.153686 5.224607 6.168234 4.255157 13 H 4.859513 5.063774 5.490477 5.952810 4.056622 14 H 6.017623 5.944633 6.213570 6.815195 4.702298 15 C 3.462163 2.507617 2.760453 2.736051 1.522978 16 H 3.790394 2.799380 2.610285 3.153860 2.150598 17 H 4.306965 3.460792 3.782579 3.711747 2.170862 18 H 3.706888 2.696042 3.030599 2.469790 2.155191 19 O 2.760903 2.436612 3.373423 2.657893 1.438356 20 O 2.599774 2.855214 3.862403 3.190491 2.344524 21 H 2.598166 2.921822 3.995709 2.964037 2.812903 22 O 5.004430 4.492872 4.522526 5.262076 3.215555 23 O 6.159228 5.623036 5.729949 6.294288 4.230685 6 7 8 9 10 6 C 0.000000 7 H 1.092038 0.000000 8 H 1.089165 1.749370 0.000000 9 C 1.518040 2.135830 2.127671 0.000000 10 H 2.164775 3.012960 2.694707 1.089099 0.000000 11 C 2.534312 2.950663 2.580705 1.513122 2.155627 12 H 2.747391 2.775457 2.721724 2.155857 3.062641 13 H 2.827475 3.450142 2.479036 2.137372 2.478335 14 H 3.469120 3.857397 3.636971 2.148976 2.495605 15 C 2.550256 2.842746 3.466497 3.082456 3.032879 16 H 2.774581 2.632078 3.767117 3.366227 3.607793 17 H 2.837414 3.269330 3.800295 2.794859 2.500481 18 H 3.487079 3.803210 4.276060 4.098308 3.901148 19 O 2.432097 3.367834 2.689910 2.982595 2.556466 20 O 2.800158 3.786529 2.464002 3.432000 3.117867 21 H 3.562733 4.459483 3.224153 4.337956 4.004937 22 O 2.386138 2.434345 3.284160 1.465107 2.051856 23 O 3.548363 3.725520 4.375477 2.297849 2.419134 11 12 13 14 15 11 C 0.000000 12 H 1.090390 0.000000 13 H 1.089107 1.770284 0.000000 14 H 1.088005 1.774400 1.768183 0.000000 15 C 4.576256 4.977134 5.008388 5.171148 0.000000 16 H 4.782773 4.972665 5.373645 5.376777 1.088595 17 H 4.294749 4.853447 4.797026 4.684477 1.087716 18 H 5.588991 6.027338 5.930420 6.180177 1.088951 19 O 4.159433 4.811125 4.067301 4.861607 2.304023 20 O 4.169778 4.785387 3.723325 4.969728 3.610746 21 H 5.121037 5.695262 4.656155 5.930332 3.994098 22 O 2.421430 2.716454 3.365229 2.640483 3.057970 23 O 2.926274 3.406407 3.861067 2.637243 3.857910 16 17 18 19 20 16 H 0.000000 17 H 1.762714 0.000000 18 H 1.770940 1.766448 0.000000 19 O 3.272436 2.516697 2.575868 0.000000 20 O 4.457289 3.863389 3.910835 1.425373 0.000000 21 H 4.865173 4.373006 4.050787 1.869350 0.960799 22 O 2.968666 2.620058 4.117057 3.901540 4.677585 23 O 3.871212 3.100356 4.810656 4.628080 5.447180 21 22 23 21 H 0.000000 22 O 5.510731 0.000000 23 O 6.296751 1.297624 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 -2.687890 0.476720 1.425984 2 6 0 -2.392285 -0.513459 1.083117 3 1 0 -2.150979 -1.116521 1.957907 4 1 0 -3.234729 -0.977786 0.570708 5 6 0 -1.187330 -0.436577 0.153890 6 6 0 -0.035612 0.300897 0.846425 7 1 0 0.212484 -0.217283 1.775125 8 1 0 -0.393125 1.290638 1.127277 9 6 0 1.231736 0.467545 0.027582 10 1 0 1.009419 0.511370 -1.037683 11 6 0 2.070807 1.653415 0.450913 12 1 0 2.280290 1.616411 1.520351 13 1 0 1.530599 2.573848 0.233812 14 1 0 3.011494 1.665617 -0.095635 15 6 0 -0.797803 -1.822832 -0.342123 16 1 0 -0.432115 -2.421971 0.489950 17 1 0 -0.012755 -1.769965 -1.093144 18 1 0 -1.661975 -2.319938 -0.780193 19 8 0 -1.532003 0.236301 -1.069753 20 8 0 -1.908273 1.583110 -0.793684 21 1 0 -2.857898 1.547177 -0.935305 22 8 0 2.011416 -0.756846 0.226336 23 8 0 2.935123 -0.906595 -0.672647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9599972 0.8512412 0.7310140 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 604.6057945683 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 = 604.5899190628 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002542 0.000409 -0.000058 Ang= 0.30 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) = -537.186649089 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000031124 0.000270324 0.000278732 2 6 0.000230379 -0.000078375 -0.000281855 3 1 -0.000012975 -0.000032902 0.000158026 4 1 -0.000159327 -0.000133527 -0.000149046 5 6 0.000596594 -0.000366628 0.000108414 6 6 0.000196322 -0.000245958 0.000344784 7 1 0.000096913 -0.000123456 0.000203629 8 1 0.000026287 0.000115123 -0.000069176 9 6 -0.000021106 0.000034844 -0.000571516 10 1 -0.000031244 0.000155340 -0.000209518 11 6 -0.000065203 -0.000070949 0.000084989 12 1 0.000072507 0.000013420 0.000193602 13 1 -0.000128147 0.000140592 -0.000058886 14 1 0.000154024 -0.000078530 -0.000110214 15 6 -0.000154728 0.000130384 0.000207383 16 1 0.000065745 -0.000091340 0.000154402 17 1 0.000066221 0.000042673 -0.000137385 18 1 -0.000176283 -0.000081463 -0.000116592 19 8 -0.000139319 0.000387163 -0.000275454 20 8 0.000643968 -0.000208278 -0.000001495 21 1 -0.000954551 0.000237611 -0.000283935 22 8 -0.000965739 -0.000210582 0.001454955 23 8 0.000690786 0.000194515 -0.000923846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454955 RMS 0.000343386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001102074 RMS 0.000224995 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= -5.59D-05 DEPred=-7.67D-05 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 8.4152D-01 3.4798D-01 Trust test= 7.29D-01 RLast= 1.16D-01 DXMaxT set to 5.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00232 0.00318 0.00325 0.00400 0.00460 Eigenvalues --- 0.00583 0.00606 0.01075 0.03236 0.03987 Eigenvalues --- 0.04182 0.04772 0.05085 0.05511 0.05522 Eigenvalues --- 0.05660 0.05666 0.05669 0.05802 0.05821 Eigenvalues --- 0.07068 0.07705 0.08842 0.12560 0.14398 Eigenvalues --- 0.15833 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16061 0.16119 Eigenvalues --- 0.16931 0.17018 0.19272 0.21768 0.25348 Eigenvalues --- 0.26303 0.28262 0.29186 0.29401 0.29955 Eigenvalues --- 0.31425 0.33911 0.34075 0.34111 0.34137 Eigenvalues --- 0.34173 0.34224 0.34260 0.34283 0.34332 Eigenvalues --- 0.34353 0.34463 0.34591 0.34963 0.35976 Eigenvalues --- 0.42268 0.52754 0.60020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04529615D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77637 0.22363 Iteration 1 RMS(Cart)= 0.00680201 RMS(Int)= 0.00011066 Iteration 2 RMS(Cart)= 0.00010807 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05746 0.00034 -0.00035 0.00126 0.00091 2.05836 R2 2.05899 0.00014 -0.00026 0.00075 0.00049 2.05948 R3 2.05960 0.00025 -0.00027 0.00094 0.00067 2.06027 R4 2.87915 -0.00002 -0.00095 0.00122 0.00027 2.87942 R5 2.89685 0.00014 -0.00031 0.00048 0.00018 2.89703 R6 2.87801 -0.00008 -0.00053 0.00047 -0.00006 2.87795 R7 2.71810 0.00077 0.00027 0.00100 0.00127 2.71937 R8 2.06365 0.00025 -0.00028 0.00098 0.00071 2.06436 R9 2.05822 0.00008 -0.00035 0.00076 0.00041 2.05863 R10 2.86868 -0.00016 -0.00059 0.00028 -0.00032 2.86836 R11 2.05810 0.00022 -0.00042 0.00109 0.00067 2.05876 R12 2.85939 0.00005 -0.00089 0.00139 0.00050 2.85989 R13 2.76865 -0.00005 0.00021 -0.00021 -0.00001 2.76864 R14 2.06054 0.00020 -0.00032 0.00094 0.00061 2.06115 R15 2.05811 0.00019 -0.00027 0.00085 0.00058 2.05870 R16 2.05603 0.00019 -0.00028 0.00084 0.00056 2.05659 R17 2.05715 0.00019 -0.00021 0.00075 0.00054 2.05769 R18 2.05549 0.00014 -0.00041 0.00097 0.00056 2.05605 R19 2.05782 0.00022 -0.00027 0.00090 0.00063 2.05845 R20 2.69356 0.00006 0.00134 -0.00134 -0.00001 2.69356 R21 1.81565 0.00098 -0.00054 0.00222 0.00169 1.81733 R22 2.45215 0.00110 0.00008 0.00151 0.00159 2.45374 A1 1.88669 -0.00013 0.00029 -0.00118 -0.00089 1.88580 A2 1.90249 0.00005 0.00019 0.00027 0.00046 1.90296 A3 1.94003 0.00009 -0.00030 0.00081 0.00051 1.94054 A4 1.88899 0.00000 0.00017 -0.00023 -0.00007 1.88893 A5 1.92032 0.00006 -0.00027 0.00045 0.00019 1.92050 A6 1.92417 -0.00007 -0.00006 -0.00017 -0.00023 1.92394 A7 1.92084 -0.00008 -0.00016 -0.00006 -0.00022 1.92062 A8 1.93369 -0.00005 -0.00067 0.00048 -0.00019 1.93350 A9 1.93151 -0.00002 -0.00029 0.00015 -0.00014 1.93137 A10 1.97455 0.00008 0.00028 -0.00003 0.00024 1.97479 A11 1.91698 0.00013 0.00087 -0.00019 0.00069 1.91767 A12 1.78241 -0.00006 -0.00001 -0.00037 -0.00037 1.78203 A13 1.90351 0.00009 0.00028 0.00042 0.00070 1.90421 A14 1.88288 0.00006 -0.00043 0.00060 0.00017 1.88306 A15 2.02235 -0.00016 0.00061 -0.00201 -0.00140 2.02094 A16 1.86134 0.00001 0.00002 0.00066 0.00069 1.86203 A17 1.89774 0.00005 -0.00012 0.00077 0.00065 1.89839 A18 1.88954 -0.00004 -0.00041 -0.00025 -0.00066 1.88888 A19 1.94078 0.00007 0.00013 0.00072 0.00086 1.94164 A20 1.98022 0.00007 -0.00031 0.00025 -0.00005 1.98016 A21 1.85393 -0.00019 0.00032 -0.00221 -0.00189 1.85204 A22 1.93404 -0.00008 0.00024 -0.00028 -0.00003 1.93401 A23 1.84933 0.00014 0.00019 0.00118 0.00137 1.85070 A24 1.89854 0.00000 -0.00057 0.00031 -0.00026 1.89827 A25 1.93300 0.00008 -0.00010 0.00058 0.00048 1.93348 A26 1.90871 -0.00005 -0.00016 0.00003 -0.00013 1.90858 A27 1.92591 -0.00012 -0.00023 -0.00037 -0.00060 1.92530 A28 1.89598 0.00001 0.00017 -0.00001 0.00015 1.89613 A29 1.90389 0.00001 0.00018 -0.00028 -0.00010 1.90379 A30 1.89572 0.00007 0.00015 0.00006 0.00020 1.89592 A31 1.91553 0.00000 0.00006 -0.00015 -0.00009 1.91544 A32 1.94467 -0.00005 -0.00011 -0.00018 -0.00028 1.94439 A33 1.92151 -0.00001 -0.00037 0.00048 0.00011 1.92161 A34 1.88815 0.00004 0.00011 0.00012 0.00023 1.88838 A35 1.89951 0.00002 -0.00002 0.00031 0.00029 1.89980 A36 1.89356 0.00000 0.00034 -0.00057 -0.00024 1.89332 A37 1.91826 0.00082 0.00071 -0.00002 0.00069 1.91895 A38 1.76912 0.00041 -0.00055 0.00135 0.00080 1.76991 A39 1.96198 -0.00096 -0.00063 -0.00252 -0.00315 1.95883 D1 0.96398 -0.00004 0.00101 -0.00632 -0.00531 0.95867 D2 -3.12231 -0.00002 0.00077 -0.00606 -0.00529 -3.12760 D3 -1.15809 -0.00014 0.00022 -0.00615 -0.00593 -1.16402 D4 -1.12534 0.00002 0.00101 -0.00566 -0.00465 -1.12999 D5 1.07155 0.00004 0.00077 -0.00540 -0.00463 1.06693 D6 3.03578 -0.00008 0.00022 -0.00549 -0.00527 3.03050 D7 3.07569 0.00003 0.00101 -0.00555 -0.00454 3.07115 D8 -1.01060 0.00005 0.00077 -0.00529 -0.00452 -1.01512 D9 0.95362 -0.00007 0.00022 -0.00538 -0.00516 0.94846 D10 1.00635 0.00001 0.00159 0.00146 0.00306 1.00941 D11 -1.00890 -0.00008 0.00165 0.00014 0.00179 -1.00711 D12 -3.12939 0.00003 0.00210 0.00136 0.00346 -3.12592 D13 -1.16719 0.00007 0.00239 0.00090 0.00330 -1.16389 D14 3.10075 -0.00001 0.00245 -0.00042 0.00202 3.10277 D15 0.98026 0.00010 0.00290 0.00080 0.00370 0.98396 D16 3.13706 0.00002 0.00169 0.00149 0.00319 3.14025 D17 1.12181 -0.00006 0.00175 0.00017 0.00192 1.12372 D18 -0.99868 0.00005 0.00220 0.00139 0.00359 -0.99509 D19 -1.16387 -0.00001 -0.00055 -0.00065 -0.00120 -1.16507 D20 3.02833 -0.00003 -0.00066 -0.00058 -0.00124 3.02709 D21 0.92660 0.00001 -0.00076 -0.00006 -0.00083 0.92578 D22 1.00266 -0.00009 -0.00107 -0.00038 -0.00145 1.00121 D23 -1.08832 -0.00011 -0.00118 -0.00031 -0.00149 -1.08981 D24 3.09314 -0.00006 -0.00129 0.00021 -0.00108 3.09206 D25 3.06181 0.00007 0.00009 -0.00083 -0.00075 3.06107 D26 0.97083 0.00005 -0.00002 -0.00077 -0.00079 0.97004 D27 -1.13090 0.00009 -0.00012 -0.00025 -0.00038 -1.13127 D28 1.09954 -0.00010 -0.00149 -0.00575 -0.00724 1.09230 D29 -1.02480 -0.00008 -0.00168 -0.00565 -0.00733 -1.03213 D30 -3.12459 -0.00020 -0.00240 -0.00533 -0.00773 -3.13231 D31 0.50622 -0.00001 -0.00206 0.00178 -0.00028 0.50593 D32 2.70034 -0.00002 -0.00187 0.00219 0.00033 2.70066 D33 -1.49800 -0.00010 -0.00254 0.00126 -0.00127 -1.49927 D34 2.65669 0.00003 -0.00134 0.00150 0.00015 2.65684 D35 -1.43238 0.00003 -0.00115 0.00191 0.00076 -1.43162 D36 0.65247 -0.00006 -0.00182 0.00098 -0.00084 0.65164 D37 -1.61071 0.00005 -0.00160 0.00255 0.00095 -1.60976 D38 0.58341 0.00004 -0.00141 0.00297 0.00156 0.58497 D39 2.66826 -0.00004 -0.00208 0.00204 -0.00004 2.66822 D40 0.92914 -0.00008 0.00005 -0.00133 -0.00128 0.92786 D41 -1.15981 -0.00011 0.00000 -0.00169 -0.00169 -1.16149 D42 3.03912 -0.00009 0.00006 -0.00155 -0.00149 3.03763 D43 3.12685 0.00000 0.00019 -0.00038 -0.00020 3.12665 D44 1.03790 -0.00003 0.00014 -0.00074 -0.00060 1.03729 D45 -1.04636 -0.00001 0.00020 -0.00060 -0.00040 -1.04677 D46 -1.13004 0.00012 0.00022 0.00107 0.00129 -1.12875 D47 3.06420 0.00009 0.00017 0.00071 0.00088 3.06508 D48 0.97994 0.00010 0.00023 0.00085 0.00108 0.98102 D49 2.84464 0.00003 0.00140 -0.00098 0.00042 2.84506 D50 0.77899 -0.00002 0.00100 -0.00132 -0.00032 0.77867 D51 -1.30109 0.00000 0.00091 -0.00180 -0.00090 -1.30199 D52 -1.87675 -0.00033 -0.02381 -0.01008 -0.03389 -1.91064 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.059889 0.001800 NO RMS Displacement 0.006788 0.001200 NO Predicted change in Energy=-1.439770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.695128 0.524506 1.401538 2 6 0 -2.412946 -0.472208 1.064827 3 1 0 -2.193415 -1.076358 1.944907 4 1 0 -3.257283 -0.923581 0.543289 5 6 0 -1.195322 -0.420279 0.150263 6 6 0 -0.041464 0.304989 0.852270 7 1 0 0.189714 -0.211542 1.786678 8 1 0 -0.388085 1.301574 1.123240 9 6 0 1.235940 0.449788 0.045295 10 1 0 1.025618 0.491026 -1.022866 11 6 0 2.087567 1.626012 0.471407 12 1 0 2.285236 1.592388 1.543535 13 1 0 1.563013 2.553093 0.242952 14 1 0 3.034358 1.620973 -0.065213 15 6 0 -0.820860 -1.815925 -0.330686 16 1 0 -0.473555 -2.414013 0.510344 17 1 0 -0.026415 -1.780192 -1.073218 18 1 0 -1.687400 -2.303676 -0.775377 19 8 0 -1.515023 0.248271 -1.083282 20 8 0 -1.884294 1.600003 -0.822256 21 1 0 -2.827357 1.579113 -1.009458 22 8 0 1.995285 -0.784479 0.260956 23 8 0 2.926125 -0.950481 -0.628983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089238 0.000000 3 H 1.763443 1.089831 0.000000 4 H 1.774702 1.090250 1.766264 0.000000 5 C 2.169730 1.523723 2.155778 2.158580 0.000000 6 C 2.718790 2.504624 2.780804 3.456348 1.533041 7 H 3.002068 2.713457 2.540127 3.732934 2.154008 8 H 2.450251 2.692540 3.096597 3.676949 2.136140 9 C 4.159119 3.899216 4.206914 4.724743 2.584390 10 H 4.441037 4.136424 4.650435 4.774641 2.671944 11 C 4.995261 5.000929 5.272648 5.922248 3.881727 12 H 5.095544 5.154089 5.228922 6.168477 4.255152 13 H 4.856877 5.063218 5.493662 5.950859 4.056839 14 H 6.015032 5.944032 6.216574 6.813940 4.701418 15 C 3.462817 2.507543 2.758477 2.737932 1.522945 16 H 3.790054 2.799874 2.608680 3.157786 2.150717 17 H 4.307909 3.460865 3.781581 3.712868 2.170855 18 H 3.708516 2.695745 3.026930 2.471452 2.155489 19 O 2.764649 2.437155 3.374135 2.656019 1.439027 20 O 2.599885 2.852124 3.862079 3.180925 2.345637 21 H 2.634878 2.946576 4.022646 2.976464 2.829498 22 O 5.001434 4.491794 4.523947 5.261989 3.213233 23 O 6.156061 5.621691 5.731531 6.293606 4.227844 6 7 8 9 10 6 C 0.000000 7 H 1.092412 0.000000 8 H 1.089382 1.750292 0.000000 9 C 1.517872 2.136436 2.127196 0.000000 10 H 2.165505 3.014279 2.694683 1.089452 0.000000 11 C 2.534351 2.950998 2.580504 1.513388 2.156104 12 H 2.747504 2.775698 2.721740 2.156683 3.063666 13 H 2.828355 3.451413 2.479515 2.137741 2.478550 14 H 3.469045 3.857410 3.636970 2.148998 2.495780 15 C 2.550513 2.842276 3.466986 3.083057 3.034899 16 H 2.774272 2.630557 3.766767 3.367492 3.610748 17 H 2.838258 3.269003 3.801646 2.795966 2.503545 18 H 3.487616 3.803249 4.276773 4.098900 3.902829 19 O 2.433301 3.369603 2.692244 2.980284 2.552928 20 O 2.806621 3.793381 2.472378 3.436786 3.120523 21 H 3.584777 4.486372 3.251995 4.347213 4.003690 22 O 2.384310 2.432318 3.282621 1.465103 2.053135 23 O 3.546392 3.724164 4.373331 2.296112 2.417646 11 12 13 14 15 11 C 0.000000 12 H 1.090716 0.000000 13 H 1.089416 1.770897 0.000000 14 H 1.088301 1.774843 1.768804 0.000000 15 C 4.577033 4.977664 5.010013 5.171600 0.000000 16 H 4.783583 4.972893 5.375058 5.377530 1.088881 17 H 4.296163 4.854423 4.799577 4.685331 1.088013 18 H 5.589928 6.028142 5.932148 6.180792 1.089285 19 O 4.158592 4.811319 4.067605 4.859799 2.304163 20 O 4.177311 4.793955 3.731887 4.976615 3.611245 21 H 5.133385 5.714592 4.668246 5.937428 4.001630 22 O 2.421419 2.716354 3.365497 2.640503 3.056893 23 O 2.924441 3.405401 3.859194 2.634754 3.857184 16 17 18 19 20 16 H 0.000000 17 H 1.763330 0.000000 18 H 1.771629 1.766809 0.000000 19 O 3.272928 2.516091 2.576228 0.000000 20 O 4.458512 3.865283 3.908922 1.425368 0.000000 21 H 4.878036 4.374273 4.053436 1.870510 0.961690 22 O 2.968627 2.618919 4.116322 3.898180 4.680837 23 O 3.872701 3.098912 4.810111 4.622466 5.448160 21 22 23 21 H 0.000000 22 O 5.518912 0.000000 23 O 6.296519 1.298465 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 -2.682959 0.477883 1.432065 2 6 0 -2.391287 -0.512221 1.084124 3 1 0 -2.152824 -1.120068 1.956701 4 1 0 -3.235655 -0.971139 0.569262 5 6 0 -1.185704 -0.436468 0.155382 6 6 0 -0.033419 0.299179 0.849123 7 1 0 0.216152 -0.221318 1.776572 8 1 0 -0.390316 1.288774 1.132105 9 6 0 1.231973 0.467783 0.027971 10 1 0 1.008128 0.514367 -1.037218 11 6 0 2.072554 1.652299 0.453046 12 1 0 2.283693 1.613124 1.522414 13 1 0 1.532629 2.573804 0.238252 14 1 0 3.012727 1.664443 -0.094974 15 6 0 -0.798067 -1.823070 -0.341041 16 1 0 -0.432409 -2.422794 0.490997 17 1 0 -0.013278 -1.770667 -1.092793 18 1 0 -1.663201 -2.319260 -0.779083 19 8 0 -1.529503 0.237119 -1.068907 20 8 0 -1.914024 1.581582 -0.792793 21 1 0 -2.858920 1.549152 -0.968769 22 8 0 2.010696 -0.757537 0.224717 23 8 0 2.932824 -0.903828 -0.677663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9596602 0.8509114 0.7312494 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 604.5304207470 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 = 604.5145619540 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 -0.000219 -0.000017 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 1519 IAlg= 4 N= 759 NDim= 759 NE2= 4240991 trying DSYEV. SCF Done: E(UwB97XD) = -537.186662148 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015350 -0.000033648 -0.000016531 2 6 0.000056396 0.000059455 -0.000091697 3 1 0.000023640 -0.000028140 -0.000009854 4 1 0.000006102 -0.000006424 -0.000010547 5 6 -0.000029271 -0.000142910 0.000130236 6 6 -0.000050442 0.000080687 0.000071238 7 1 0.000014790 0.000029706 -0.000033832 8 1 -0.000050931 0.000006904 -0.000026500 9 6 -0.000000722 -0.000033065 -0.000025301 10 1 0.000014035 0.000026436 0.000083848 11 6 -0.000009256 -0.000021312 0.000025554 12 1 -0.000001444 -0.000004569 -0.000022979 13 1 -0.000014526 -0.000019039 -0.000009762 14 1 -0.000008021 -0.000026660 -0.000009018 15 6 -0.000069112 0.000025113 0.000049831 16 1 0.000016007 0.000010643 -0.000014024 17 1 -0.000048124 -0.000005988 0.000001334 18 1 -0.000011420 0.000022218 0.000011137 19 8 -0.000064668 -0.000014677 -0.000152651 20 8 0.000054301 0.000116864 0.000067780 21 1 0.000015122 -0.000073925 0.000014410 22 8 -0.000271901 0.000140525 0.000315627 23 8 0.000414095 -0.000108197 -0.000348301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414095 RMS 0.000097315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549700 RMS 0.000072377 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= -1.31D-05 DEPred=-1.44D-05 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 8.4152D-01 1.2330D-01 Trust test= 9.07D-01 RLast= 4.11D-02 DXMaxT set to 5.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00232 0.00307 0.00326 0.00405 0.00460 Eigenvalues --- 0.00585 0.00617 0.01137 0.03220 0.03991 Eigenvalues --- 0.04195 0.04775 0.05050 0.05491 0.05526 Eigenvalues --- 0.05658 0.05666 0.05670 0.05817 0.05832 Eigenvalues --- 0.07048 0.07688 0.08830 0.12600 0.15387 Eigenvalues --- 0.15866 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16059 0.16078 0.16115 Eigenvalues --- 0.16941 0.17220 0.19324 0.22395 0.25710 Eigenvalues --- 0.27556 0.28408 0.29200 0.29502 0.30348 Eigenvalues --- 0.31540 0.33899 0.33953 0.34092 0.34131 Eigenvalues --- 0.34167 0.34210 0.34255 0.34276 0.34322 Eigenvalues --- 0.34349 0.34475 0.34824 0.35114 0.36370 Eigenvalues --- 0.42607 0.51346 0.58216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.09598360D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88530 0.09169 0.02301 Iteration 1 RMS(Cart)= 0.00331817 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05836 -0.00004 -0.00014 0.00018 0.00004 2.05840 R2 2.05948 0.00001 -0.00008 0.00020 0.00011 2.05960 R3 2.06027 0.00000 -0.00010 0.00022 0.00012 2.06039 R4 2.87942 -0.00016 -0.00013 -0.00029 -0.00042 2.87900 R5 2.89703 0.00007 -0.00005 0.00032 0.00027 2.89730 R6 2.87795 -0.00009 -0.00005 -0.00022 -0.00027 2.87768 R7 2.71937 0.00007 -0.00012 0.00050 0.00039 2.71975 R8 2.06436 -0.00004 -0.00011 0.00012 0.00001 2.06437 R9 2.05863 0.00002 -0.00008 0.00019 0.00011 2.05874 R10 2.86836 0.00009 -0.00002 0.00027 0.00025 2.86861 R11 2.05876 -0.00008 -0.00012 0.00001 -0.00011 2.05866 R12 2.85989 -0.00008 -0.00015 0.00001 -0.00014 2.85975 R13 2.76864 0.00004 0.00002 0.00011 0.00013 2.76878 R14 2.06115 -0.00002 -0.00010 0.00015 0.00004 2.06120 R15 2.05870 -0.00001 -0.00009 0.00017 0.00008 2.05878 R16 2.05659 0.00000 -0.00009 0.00018 0.00009 2.05668 R17 2.05769 -0.00001 -0.00008 0.00014 0.00006 2.05775 R18 2.05605 -0.00004 -0.00011 0.00010 0.00000 2.05604 R19 2.05845 -0.00001 -0.00010 0.00019 0.00009 2.05854 R20 2.69356 0.00004 0.00014 0.00001 0.00015 2.69370 R21 1.81733 -0.00002 -0.00025 0.00049 0.00024 1.81757 R22 2.45374 0.00055 -0.00017 0.00123 0.00106 2.45480 A1 1.88580 0.00002 0.00013 -0.00009 0.00005 1.88584 A2 1.90296 0.00001 -0.00003 0.00021 0.00018 1.90313 A3 1.94054 0.00000 -0.00009 0.00024 0.00015 1.94069 A4 1.88893 0.00002 0.00002 -0.00005 -0.00002 1.88890 A5 1.92050 -0.00004 -0.00005 -0.00017 -0.00022 1.92028 A6 1.92394 -0.00001 0.00002 -0.00015 -0.00013 1.92382 A7 1.92062 -0.00001 0.00001 -0.00019 -0.00019 1.92043 A8 1.93350 -0.00009 -0.00005 -0.00043 -0.00048 1.93302 A9 1.93137 0.00002 -0.00001 -0.00031 -0.00032 1.93105 A10 1.97479 0.00013 0.00000 0.00106 0.00106 1.97585 A11 1.91767 -0.00006 0.00001 -0.00026 -0.00025 1.91742 A12 1.78203 0.00002 0.00004 0.00013 0.00017 1.78220 A13 1.90421 0.00000 -0.00005 0.00053 0.00047 1.90468 A14 1.88306 -0.00010 -0.00006 -0.00072 -0.00078 1.88227 A15 2.02094 0.00013 0.00022 0.00013 0.00035 2.02129 A16 1.86203 0.00003 -0.00008 0.00021 0.00014 1.86216 A17 1.89839 -0.00007 -0.00009 0.00010 0.00001 1.89840 A18 1.88888 0.00000 0.00003 -0.00025 -0.00021 1.88866 A19 1.94164 -0.00001 -0.00008 0.00019 0.00010 1.94174 A20 1.98016 -0.00003 -0.00003 -0.00015 -0.00018 1.97999 A21 1.85204 0.00011 0.00025 0.00021 0.00046 1.85250 A22 1.93401 0.00001 0.00003 -0.00035 -0.00032 1.93369 A23 1.85070 0.00001 -0.00014 0.00062 0.00049 1.85119 A24 1.89827 -0.00009 -0.00003 -0.00046 -0.00049 1.89779 A25 1.93348 0.00001 -0.00007 0.00020 0.00014 1.93362 A26 1.90858 -0.00003 0.00000 -0.00016 -0.00016 1.90842 A27 1.92530 -0.00004 0.00005 -0.00036 -0.00032 1.92498 A28 1.89613 0.00002 0.00000 0.00016 0.00016 1.89629 A29 1.90379 0.00001 0.00003 0.00001 0.00004 1.90383 A30 1.89592 0.00003 -0.00001 0.00016 0.00015 1.89608 A31 1.91544 0.00001 0.00002 0.00011 0.00012 1.91556 A32 1.94439 0.00001 0.00002 0.00001 0.00003 1.94442 A33 1.92161 -0.00004 -0.00005 -0.00023 -0.00028 1.92134 A34 1.88838 0.00000 -0.00001 0.00012 0.00011 1.88848 A35 1.89980 0.00002 -0.00004 0.00018 0.00015 1.89995 A36 1.89332 0.00000 0.00006 -0.00018 -0.00012 1.89320 A37 1.91895 -0.00020 -0.00001 -0.00056 -0.00056 1.91838 A38 1.76991 -0.00013 -0.00015 -0.00041 -0.00056 1.76935 A39 1.95883 0.00012 0.00030 -0.00033 -0.00003 1.95879 D1 0.95867 -0.00005 0.00071 -0.00297 -0.00226 0.95641 D2 -3.12760 0.00003 0.00069 -0.00206 -0.00137 -3.12897 D3 -1.16402 0.00001 0.00070 -0.00232 -0.00161 -1.16564 D4 -1.12999 -0.00006 0.00064 -0.00291 -0.00227 -1.13226 D5 1.06693 0.00002 0.00061 -0.00199 -0.00138 1.06554 D6 3.03050 0.00000 0.00063 -0.00225 -0.00162 3.02888 D7 3.07115 -0.00005 0.00063 -0.00265 -0.00202 3.06913 D8 -1.01512 0.00004 0.00060 -0.00173 -0.00113 -1.01626 D9 0.94846 0.00002 0.00061 -0.00199 -0.00138 0.94708 D10 1.00941 -0.00002 -0.00019 -0.00123 -0.00141 1.00800 D11 -1.00711 0.00000 -0.00004 -0.00137 -0.00140 -1.00851 D12 -3.12592 -0.00001 -0.00018 -0.00058 -0.00077 -3.12669 D13 -1.16389 0.00002 -0.00013 -0.00129 -0.00142 -1.16532 D14 3.10277 0.00004 0.00002 -0.00143 -0.00141 3.10136 D15 0.98396 0.00003 -0.00013 -0.00065 -0.00078 0.98318 D16 3.14025 -0.00004 -0.00019 -0.00190 -0.00210 3.13815 D17 1.12372 -0.00002 -0.00004 -0.00205 -0.00209 1.12164 D18 -0.99509 -0.00003 -0.00019 -0.00126 -0.00145 -0.99654 D19 -1.16507 -0.00001 0.00008 -0.00375 -0.00367 -1.16874 D20 3.02709 -0.00003 0.00007 -0.00398 -0.00390 3.02319 D21 0.92578 -0.00001 0.00002 -0.00360 -0.00358 0.92219 D22 1.00121 -0.00001 0.00006 -0.00354 -0.00349 0.99772 D23 -1.08981 -0.00002 0.00005 -0.00377 -0.00372 -1.09354 D24 3.09206 0.00000 -0.00001 -0.00340 -0.00340 3.08865 D25 3.06107 0.00000 0.00009 -0.00327 -0.00318 3.05789 D26 0.97004 -0.00002 0.00009 -0.00350 -0.00341 0.96663 D27 -1.13127 0.00000 0.00003 -0.00313 -0.00309 -1.13437 D28 1.09230 0.00004 0.00068 0.00061 0.00129 1.09359 D29 -1.03213 0.00008 0.00067 0.00123 0.00190 -1.03023 D30 -3.13231 -0.00005 0.00064 0.00005 0.00069 -3.13162 D31 0.50593 -0.00001 -0.00018 -0.00241 -0.00259 0.50335 D32 2.70066 -0.00003 -0.00023 -0.00284 -0.00307 2.69759 D33 -1.49927 -0.00008 -0.00012 -0.00336 -0.00347 -1.50275 D34 2.65684 0.00004 -0.00016 -0.00154 -0.00170 2.65514 D35 -1.43162 0.00002 -0.00021 -0.00198 -0.00218 -1.43380 D36 0.65164 -0.00003 -0.00009 -0.00249 -0.00258 0.64905 D37 -1.60976 0.00003 -0.00027 -0.00137 -0.00165 -1.61141 D38 0.58497 0.00001 -0.00032 -0.00181 -0.00213 0.58284 D39 2.66822 -0.00004 -0.00021 -0.00232 -0.00253 2.66569 D40 0.92786 0.00003 0.00015 -0.00004 0.00011 0.92798 D41 -1.16149 0.00003 0.00019 -0.00025 -0.00006 -1.16155 D42 3.03763 0.00003 0.00018 -0.00013 0.00005 3.03768 D43 3.12665 0.00000 0.00004 -0.00019 -0.00014 3.12651 D44 1.03729 0.00000 0.00008 -0.00040 -0.00032 1.03698 D45 -1.04677 0.00000 0.00007 -0.00028 -0.00021 -1.04698 D46 -1.12875 -0.00003 -0.00013 0.00010 -0.00002 -1.12877 D47 3.06508 -0.00004 -0.00008 -0.00011 -0.00020 3.06488 D48 0.98102 -0.00003 -0.00010 0.00001 -0.00009 0.98093 D49 2.84506 0.00003 0.00010 0.00131 0.00141 2.84646 D50 0.77867 -0.00002 0.00014 0.00069 0.00083 0.77951 D51 -1.30199 0.00001 0.00020 0.00100 0.00119 -1.30080 D52 -1.91064 0.00005 0.00144 0.00302 0.00446 -1.90618 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.012810 0.001800 NO RMS Displacement 0.003318 0.001200 NO Predicted change in Energy=-1.512510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.693383 0.523890 1.403106 2 6 0 -2.412718 -0.472536 1.064210 3 1 0 -2.193744 -1.078912 1.942971 4 1 0 -3.257774 -0.921762 0.541854 5 6 0 -1.195370 -0.420677 0.149648 6 6 0 -0.041315 0.304262 0.851986 7 1 0 0.189156 -0.211398 1.787056 8 1 0 -0.388104 1.301212 1.121629 9 6 0 1.236827 0.448449 0.045824 10 1 0 1.027609 0.486985 -1.022596 11 6 0 2.086335 1.626909 0.469718 12 1 0 2.283042 1.596475 1.542141 13 1 0 1.560641 2.552602 0.238084 14 1 0 3.033649 1.621473 -0.066066 15 6 0 -0.822635 -1.816303 -0.332255 16 1 0 -0.472296 -2.414306 0.507617 17 1 0 -0.031008 -1.780752 -1.077797 18 1 0 -1.690930 -2.303917 -0.773777 19 8 0 -1.515307 0.249159 -1.083377 20 8 0 -1.882060 1.601287 -0.820431 21 1 0 -2.826229 1.580642 -1.002680 22 8 0 1.998273 -0.783862 0.265692 23 8 0 2.931649 -0.949916 -0.622396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089260 0.000000 3 H 1.763539 1.089891 0.000000 4 H 1.774881 1.090312 1.766348 0.000000 5 C 2.169656 1.523500 2.155466 2.158338 0.000000 6 C 2.717615 2.504397 2.781433 3.456143 1.533185 7 H 2.999516 2.713015 2.540690 3.733159 2.154487 8 H 2.449034 2.692311 3.098375 3.675970 2.135726 9 C 4.158660 3.899295 4.207234 4.724930 2.584906 10 H 4.441979 4.136580 4.650133 4.774577 2.672011 11 C 4.993352 5.000256 5.273615 5.921185 3.881319 12 H 5.092600 5.153580 5.230677 6.167879 4.255266 13 H 4.854861 5.061771 5.494538 5.948161 4.055096 14 H 6.013489 5.943510 6.217230 6.813194 4.701224 15 C 3.462323 2.506829 2.756871 2.737549 1.522804 16 H 3.790531 2.800983 2.609004 3.160340 2.150705 17 H 4.307493 3.460082 3.780879 3.711220 2.170752 18 H 3.706781 2.693164 3.022280 2.469056 2.155200 19 O 2.765129 2.436867 3.373845 2.654924 1.439232 20 O 2.600605 2.852053 3.862254 3.180281 2.345407 21 H 2.631003 2.942544 4.018722 2.972178 2.827161 22 O 5.001556 4.493484 4.524746 5.265103 3.216321 23 O 6.157576 5.624481 5.733010 6.298034 4.231835 6 7 8 9 10 6 C 0.000000 7 H 1.092418 0.000000 8 H 1.089439 1.750432 0.000000 9 C 1.518003 2.136563 2.127195 0.000000 10 H 2.165651 3.014114 2.695349 1.089393 0.000000 11 C 2.534249 2.951955 2.579518 1.513313 2.155766 12 H 2.747502 2.777183 2.720117 2.156732 3.063487 13 H 2.828105 3.452533 2.478758 2.137587 2.477945 14 H 3.468900 3.858058 3.636149 2.148738 2.495237 15 C 2.551408 2.844455 3.467203 3.084385 3.033992 16 H 2.773977 2.631974 3.766852 3.365965 3.606765 17 H 2.841030 3.273947 3.803090 2.799869 2.503268 18 H 3.488113 3.804107 4.276315 4.101100 3.904036 19 O 2.433376 3.369969 2.690623 2.981451 2.554737 20 O 2.804923 3.791404 2.468510 3.436115 3.122293 21 H 3.581155 4.481805 3.245800 4.346221 4.006064 22 O 2.384885 2.432112 3.282523 1.465174 2.053516 23 O 3.547574 3.724531 4.373781 2.296599 2.418721 11 12 13 14 15 11 C 0.000000 12 H 1.090738 0.000000 13 H 1.089457 1.771047 0.000000 14 H 1.088346 1.774927 1.768971 0.000000 15 C 4.578316 4.980526 5.009254 5.173015 0.000000 16 H 4.783246 4.974786 5.373608 5.376641 1.088912 17 H 4.300011 4.860511 4.800297 4.689441 1.088012 18 H 5.591547 6.030670 5.931472 6.183137 1.089332 19 O 4.157178 4.809996 4.063689 4.859132 2.304368 20 O 4.172924 4.788511 3.725271 4.973295 3.611179 21 H 5.128682 5.707978 4.661419 5.934398 4.000387 22 O 2.420991 2.715956 3.365157 2.639641 3.062841 23 O 2.923575 3.404411 3.858461 2.632859 3.863866 16 17 18 19 20 16 H 0.000000 17 H 1.763423 0.000000 18 H 1.771786 1.766769 0.000000 19 O 3.273099 2.514700 2.577768 0.000000 20 O 4.458265 3.864042 3.910157 1.425447 0.000000 21 H 4.876639 4.372400 4.053529 1.870261 0.961819 22 O 2.969947 2.629968 4.123261 3.902866 4.682476 23 O 3.874043 3.110468 4.819178 4.628791 5.451573 21 22 23 21 H 0.000000 22 O 5.520459 0.000000 23 O 6.300912 1.299025 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 -2.681113 0.475581 1.434900 2 6 0 -2.391167 -0.513877 1.083626 3 1 0 -2.152676 -1.124806 1.954115 4 1 0 -3.236595 -0.970173 0.568044 5 6 0 -1.186441 -0.437220 0.154212 6 6 0 -0.033548 0.297455 0.848293 7 1 0 0.215915 -0.223102 1.775744 8 1 0 -0.390500 1.287126 1.131163 9 6 0 1.232080 0.466323 0.027316 10 1 0 1.008705 0.511276 -1.037982 11 6 0 2.070699 1.652675 0.450878 12 1 0 2.281506 1.615615 1.520409 13 1 0 1.529441 2.572996 0.234165 14 1 0 3.011068 1.665009 -0.096892 15 6 0 -0.800796 -1.823304 -0.344769 16 1 0 -0.431576 -2.423706 0.485246 17 1 0 -0.019332 -1.770313 -1.099934 18 1 0 -1.667899 -2.319009 -0.779573 19 8 0 -1.531280 0.238853 -1.068654 20 8 0 -1.913148 1.583438 -0.789067 21 1 0 -2.859199 1.551330 -0.959516 22 8 0 2.013105 -0.757213 0.226551 23 8 0 2.937235 -0.902596 -0.674733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9604139 0.8503941 0.7305449 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 604.4453878234 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 = 604.4295281691 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000421 0.000005 -0.000050 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186662917 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002123 -0.000049325 -0.000007773 2 6 -0.000028410 0.000030935 0.000014437 3 1 -0.000006418 0.000004534 -0.000024662 4 1 0.000025871 0.000016679 0.000020780 5 6 0.000030711 -0.000061432 0.000078543 6 6 -0.000038519 0.000034501 -0.000013505 7 1 -0.000008740 0.000011758 -0.000054610 8 1 -0.000004344 -0.000049438 -0.000001415 9 6 0.000047195 -0.000048663 0.000044121 10 1 0.000009772 -0.000021497 0.000041937 11 6 0.000011668 0.000051945 -0.000005060 12 1 -0.000013073 -0.000005374 -0.000040044 13 1 0.000016374 -0.000026984 0.000007135 14 1 -0.000029009 0.000002042 0.000016401 15 6 0.000002717 0.000004287 0.000054490 16 1 -0.000004660 0.000014955 -0.000032016 17 1 0.000023912 0.000018478 0.000013192 18 1 0.000037484 0.000012236 0.000010781 19 8 0.000044786 0.000042186 -0.000004377 20 8 -0.000171422 -0.000001993 -0.000070623 21 1 0.000126569 0.000027918 0.000028305 22 8 -0.000077468 0.000014647 -0.000080154 23 8 0.000002878 -0.000022394 0.000004117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171422 RMS 0.000041280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152721 RMS 0.000039478 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= -7.69D-07 DEPred=-1.51D-06 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 8.4152D-01 4.7395D-02 Trust test= 5.09D-01 RLast= 1.58D-02 DXMaxT set to 5.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00286 0.00328 0.00460 0.00467 Eigenvalues --- 0.00591 0.00614 0.01147 0.03391 0.03975 Eigenvalues --- 0.04221 0.04744 0.05209 0.05483 0.05527 Eigenvalues --- 0.05645 0.05664 0.05671 0.05821 0.05969 Eigenvalues --- 0.07264 0.07977 0.08849 0.12504 0.15364 Eigenvalues --- 0.15815 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16054 0.16083 0.16370 Eigenvalues --- 0.16977 0.17965 0.19336 0.24263 0.25401 Eigenvalues --- 0.27723 0.28738 0.28974 0.29639 0.31325 Eigenvalues --- 0.31860 0.33739 0.34009 0.34103 0.34131 Eigenvalues --- 0.34167 0.34217 0.34252 0.34274 0.34320 Eigenvalues --- 0.34365 0.34572 0.35158 0.35266 0.36483 Eigenvalues --- 0.41422 0.52112 0.55285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.45811526D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67982 0.30774 0.01725 -0.00481 Iteration 1 RMS(Cart)= 0.00169223 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05840 -0.00005 -0.00002 -0.00008 -0.00009 2.05831 R2 2.05960 -0.00002 -0.00004 0.00000 -0.00003 2.05956 R3 2.06039 -0.00004 -0.00004 -0.00001 -0.00005 2.06034 R4 2.87900 0.00001 0.00015 -0.00021 -0.00006 2.87894 R5 2.89730 -0.00013 -0.00008 -0.00014 -0.00022 2.89708 R6 2.87768 -0.00005 0.00010 -0.00025 -0.00015 2.87753 R7 2.71975 0.00007 -0.00015 0.00034 0.00020 2.71995 R8 2.06437 -0.00005 -0.00001 -0.00011 -0.00011 2.06426 R9 2.05874 -0.00004 -0.00003 -0.00004 -0.00007 2.05867 R10 2.86861 -0.00003 -0.00006 0.00007 0.00001 2.86862 R11 2.05866 -0.00004 0.00004 -0.00015 -0.00011 2.05854 R12 2.85975 0.00000 0.00006 -0.00008 -0.00002 2.85973 R13 2.76878 -0.00004 -0.00005 -0.00003 -0.00008 2.76870 R14 2.06120 -0.00004 -0.00001 -0.00006 -0.00008 2.06112 R15 2.05878 -0.00003 -0.00003 -0.00003 -0.00006 2.05872 R16 2.05668 -0.00003 -0.00003 -0.00003 -0.00005 2.05662 R17 2.05775 -0.00003 -0.00002 -0.00004 -0.00006 2.05768 R18 2.05604 0.00001 0.00000 0.00001 0.00001 2.05605 R19 2.05854 -0.00004 -0.00003 -0.00004 -0.00007 2.05847 R20 2.69370 0.00003 -0.00008 0.00011 0.00003 2.69373 R21 1.81757 -0.00013 -0.00009 -0.00005 -0.00014 1.81744 R22 2.45480 0.00000 -0.00036 0.00053 0.00017 2.45497 A1 1.88584 0.00000 -0.00001 0.00002 0.00001 1.88586 A2 1.90313 -0.00001 -0.00007 0.00007 0.00001 1.90314 A3 1.94069 0.00002 -0.00005 0.00019 0.00014 1.94084 A4 1.88890 0.00000 0.00000 -0.00007 -0.00006 1.88884 A5 1.92028 -0.00001 0.00007 -0.00016 -0.00008 1.92020 A6 1.92382 0.00000 0.00004 -0.00007 -0.00002 1.92380 A7 1.92043 0.00006 0.00007 0.00018 0.00025 1.92068 A8 1.93302 0.00003 0.00017 -0.00014 0.00003 1.93305 A9 1.93105 -0.00002 0.00011 0.00000 0.00011 1.93116 A10 1.97585 -0.00010 -0.00035 -0.00005 -0.00040 1.97545 A11 1.91742 0.00000 0.00005 -0.00011 -0.00006 1.91736 A12 1.78220 0.00002 -0.00005 0.00011 0.00006 1.78227 A13 1.90468 0.00002 -0.00017 0.00000 -0.00016 1.90452 A14 1.88227 0.00005 0.00026 -0.00005 0.00021 1.88248 A15 2.02129 -0.00015 -0.00011 -0.00029 -0.00040 2.02089 A16 1.86216 -0.00002 -0.00005 0.00018 0.00013 1.86229 A17 1.89840 0.00004 -0.00001 -0.00016 -0.00017 1.89823 A18 1.88866 0.00007 0.00009 0.00036 0.00044 1.88911 A19 1.94174 0.00000 -0.00005 -0.00010 -0.00015 1.94160 A20 1.97999 0.00001 0.00006 0.00006 0.00012 1.98011 A21 1.85250 -0.00005 -0.00013 0.00015 0.00002 1.85253 A22 1.93369 -0.00001 0.00010 -0.00014 -0.00004 1.93365 A23 1.85119 -0.00003 -0.00018 -0.00010 -0.00027 1.85092 A24 1.89779 0.00007 0.00017 0.00013 0.00030 1.89809 A25 1.93362 -0.00001 -0.00005 0.00000 -0.00004 1.93357 A26 1.90842 0.00000 0.00006 -0.00007 -0.00002 1.90840 A27 1.92498 0.00001 0.00011 -0.00014 -0.00002 1.92496 A28 1.89629 0.00000 -0.00006 0.00009 0.00003 1.89632 A29 1.90383 0.00000 -0.00002 0.00004 0.00002 1.90385 A30 1.89608 0.00000 -0.00005 0.00009 0.00003 1.89611 A31 1.91556 0.00001 -0.00004 0.00012 0.00008 1.91564 A32 1.94442 -0.00004 0.00000 -0.00017 -0.00017 1.94425 A33 1.92134 0.00002 0.00010 -0.00002 0.00007 1.92141 A34 1.88848 0.00000 -0.00004 -0.00003 -0.00007 1.88841 A35 1.89995 -0.00001 -0.00005 0.00011 0.00006 1.90001 A36 1.89320 0.00001 0.00003 0.00000 0.00003 1.89323 A37 1.91838 0.00012 0.00016 0.00016 0.00032 1.91871 A38 1.76935 0.00005 0.00018 0.00001 0.00019 1.76954 A39 1.95879 0.00005 0.00006 0.00015 0.00022 1.95901 D1 0.95641 0.00003 0.00077 -0.00149 -0.00072 0.95569 D2 -3.12897 -0.00004 0.00049 -0.00153 -0.00104 -3.13001 D3 -1.16564 0.00000 0.00059 -0.00147 -0.00088 -1.16652 D4 -1.13226 0.00003 0.00076 -0.00154 -0.00077 -1.13303 D5 1.06554 -0.00004 0.00048 -0.00157 -0.00109 1.06445 D6 3.02888 0.00000 0.00058 -0.00152 -0.00094 3.02794 D7 3.06913 0.00003 0.00068 -0.00131 -0.00063 3.06850 D8 -1.01626 -0.00003 0.00040 -0.00135 -0.00095 -1.01720 D9 0.94708 0.00000 0.00050 -0.00129 -0.00079 0.94629 D10 1.00800 0.00002 0.00038 -0.00102 -0.00064 1.00736 D11 -1.00851 0.00000 0.00039 -0.00121 -0.00082 -1.00933 D12 -3.12669 -0.00003 0.00016 -0.00144 -0.00128 -3.12797 D13 -1.16532 0.00000 0.00036 -0.00094 -0.00057 -1.16589 D14 3.10136 -0.00001 0.00037 -0.00113 -0.00075 3.10061 D15 0.98318 -0.00004 0.00014 -0.00136 -0.00122 0.98196 D16 3.13815 0.00003 0.00059 -0.00097 -0.00038 3.13777 D17 1.12164 0.00002 0.00061 -0.00116 -0.00056 1.12108 D18 -0.99654 -0.00001 0.00037 -0.00139 -0.00102 -0.99756 D19 -1.16874 -0.00001 0.00120 -0.00096 0.00024 -1.16850 D20 3.02319 0.00001 0.00128 -0.00089 0.00039 3.02358 D21 0.92219 0.00000 0.00117 -0.00077 0.00041 0.92260 D22 0.99772 0.00001 0.00116 -0.00087 0.00029 0.99801 D23 -1.09354 0.00003 0.00124 -0.00080 0.00043 -1.09310 D24 3.08865 0.00003 0.00113 -0.00067 0.00046 3.08911 D25 3.05789 -0.00002 0.00103 -0.00096 0.00007 3.05795 D26 0.96663 0.00000 0.00110 -0.00089 0.00021 0.96684 D27 -1.13437 -0.00001 0.00100 -0.00076 0.00023 -1.13413 D28 1.09359 -0.00001 -0.00029 -0.00030 -0.00059 1.09301 D29 -1.03023 -0.00007 -0.00048 -0.00045 -0.00093 -1.03116 D30 -3.13162 0.00004 -0.00007 -0.00040 -0.00047 -3.13210 D31 0.50335 0.00002 0.00088 0.00136 0.00223 0.50558 D32 2.69759 0.00002 0.00102 0.00114 0.00216 2.69975 D33 -1.50275 0.00008 0.00118 0.00143 0.00262 -1.50013 D34 2.65514 -0.00003 0.00057 0.00102 0.00160 2.65674 D35 -1.43380 -0.00003 0.00071 0.00081 0.00152 -1.43228 D36 0.64905 0.00003 0.00088 0.00110 0.00198 0.65103 D37 -1.61141 0.00000 0.00055 0.00135 0.00190 -1.60951 D38 0.58284 0.00000 0.00069 0.00113 0.00182 0.58466 D39 2.66569 0.00006 0.00086 0.00143 0.00228 2.66797 D40 0.92798 0.00000 -0.00002 0.00016 0.00014 0.92812 D41 -1.16155 0.00000 0.00004 0.00010 0.00014 -1.16141 D42 3.03768 0.00000 0.00000 0.00012 0.00012 3.03780 D43 3.12651 0.00000 0.00004 -0.00004 0.00001 3.12651 D44 1.03698 0.00000 0.00011 -0.00010 0.00001 1.03698 D45 -1.04698 0.00000 0.00007 -0.00008 -0.00001 -1.04698 D46 -1.12877 0.00000 -0.00001 -0.00015 -0.00017 -1.12894 D47 3.06488 0.00000 0.00005 -0.00021 -0.00017 3.06472 D48 0.98093 0.00000 0.00001 -0.00019 -0.00018 0.98075 D49 2.84646 -0.00003 -0.00049 -0.00009 -0.00057 2.84589 D50 0.77951 0.00001 -0.00028 0.00000 -0.00028 0.77922 D51 -1.30080 0.00000 -0.00039 0.00015 -0.00024 -1.30104 D52 -1.90618 0.00000 -0.00049 0.00086 0.00037 -1.90581 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005137 0.001800 NO RMS Displacement 0.001692 0.001200 NO Predicted change in Energy=-4.637542D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.693964 0.523160 1.403643 2 6 0 -2.412790 -0.472873 1.064176 3 1 0 -2.193647 -1.079697 1.942564 4 1 0 -3.257555 -0.922195 0.541492 5 6 0 -1.195367 -0.420079 0.149818 6 6 0 -0.041866 0.305691 0.851950 7 1 0 0.188448 -0.209409 1.787297 8 1 0 -0.388854 1.302733 1.120832 9 6 0 1.236443 0.448860 0.045861 10 1 0 1.027112 0.488352 -1.022441 11 6 0 2.087466 1.626005 0.470329 12 1 0 2.284305 1.594619 1.542658 13 1 0 1.562862 2.552451 0.239374 14 1 0 3.034646 1.619718 -0.065624 15 6 0 -0.821168 -1.815387 -0.331623 16 1 0 -0.470597 -2.412937 0.508430 17 1 0 -0.029176 -1.779079 -1.076748 18 1 0 -1.688725 -2.303883 -0.773534 19 8 0 -1.515579 0.249295 -1.083509 20 8 0 -1.884365 1.601028 -0.821287 21 1 0 -2.828396 1.579111 -1.003723 22 8 0 1.996146 -0.784707 0.264439 23 8 0 2.928930 -0.951777 -0.624213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089210 0.000000 3 H 1.763492 1.089874 0.000000 4 H 1.774822 1.090283 1.766270 0.000000 5 C 2.169693 1.523468 2.155365 2.158274 0.000000 6 C 2.717587 2.504492 2.781888 3.456116 1.533068 7 H 2.998691 2.712702 2.540843 3.732965 2.154221 8 H 2.449744 2.693010 3.099757 3.676328 2.135747 9 C 4.158989 3.899161 4.207075 4.724559 2.584485 10 H 4.442241 4.136526 4.650088 4.774296 2.671864 11 C 4.994938 5.001024 5.274109 5.921793 3.881518 12 H 5.094164 5.154237 5.231056 6.168379 4.255248 13 H 4.857376 5.063466 5.495882 5.949862 4.056080 14 H 6.014827 5.943899 6.217291 6.813347 4.701085 15 C 3.462270 2.506762 2.756241 2.737901 1.522725 16 H 3.790175 2.800859 2.608288 3.160781 2.150668 17 H 4.307405 3.459963 3.780253 3.711519 2.170563 18 H 3.707125 2.693333 3.021715 2.469733 2.155156 19 O 2.765775 2.437019 3.373887 2.654712 1.439338 20 O 2.601454 2.852239 3.862747 3.179540 2.345770 21 H 2.632207 2.942715 4.019052 2.971263 2.827402 22 O 5.000543 4.491718 4.522995 5.262797 3.214319 23 O 6.156669 5.622631 5.731100 6.295422 4.229853 6 7 8 9 10 6 C 0.000000 7 H 1.092359 0.000000 8 H 1.089400 1.750437 0.000000 9 C 1.518009 2.136402 2.127500 0.000000 10 H 2.165507 3.014110 2.694772 1.089334 0.000000 11 C 2.534348 2.951173 2.580663 1.513303 2.155683 12 H 2.747633 2.776145 2.721932 2.156659 3.063346 13 H 2.828133 3.451514 2.479508 2.137544 2.477844 14 H 3.468939 3.857443 3.637102 2.148691 2.495131 15 C 2.550907 2.843996 3.466871 3.082705 3.033246 16 H 2.773581 2.631611 3.766686 3.364199 3.606131 17 H 2.840123 3.273222 3.802144 2.797455 2.501987 18 H 3.487724 3.803742 4.276210 4.099464 3.903115 19 O 2.433313 3.369814 2.690420 2.981431 2.554635 20 O 2.805784 3.791959 2.469283 3.437860 3.123333 21 H 3.581881 4.482181 3.246765 4.347644 4.006875 22 O 2.384875 2.432660 3.283145 1.465132 2.053233 23 O 3.547663 3.725149 4.374437 2.296802 2.418568 11 12 13 14 15 11 C 0.000000 12 H 1.090696 0.000000 13 H 1.089427 1.771008 0.000000 14 H 1.088318 1.774884 1.768944 0.000000 15 C 4.576730 4.978457 5.008757 5.170880 0.000000 16 H 4.781024 4.971883 5.372376 5.373879 1.088878 17 H 4.297467 4.857502 4.798846 4.686278 1.088016 18 H 5.590245 6.028933 5.931508 6.181101 1.089297 19 O 4.158326 4.811004 4.065876 4.859907 2.304442 20 O 4.176642 4.792294 3.730091 4.976750 3.611378 21 H 5.132321 5.711742 4.666457 5.937755 4.000412 22 O 2.421211 2.716260 3.365262 2.639826 3.058570 23 O 2.924218 3.405144 3.858956 2.633588 3.859361 16 17 18 19 20 16 H 0.000000 17 H 1.763354 0.000000 18 H 1.771767 1.766765 0.000000 19 O 3.273185 2.514705 2.577748 0.000000 20 O 4.458565 3.864209 3.910101 1.425463 0.000000 21 H 4.876707 4.372460 4.053330 1.870364 0.961747 22 O 2.965719 2.624784 4.118684 3.901069 4.682830 23 O 3.869710 3.104773 4.813858 4.626791 5.451923 21 22 23 21 H 0.000000 22 O 5.520152 0.000000 23 O 6.300494 1.299116 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 -2.681420 0.474174 1.435417 2 6 0 -2.390516 -0.514851 1.083873 3 1 0 -2.151626 -1.125862 1.954173 4 1 0 -3.235424 -0.971765 0.568047 5 6 0 -1.185713 -0.436991 0.154711 6 6 0 -0.033753 0.299227 0.848447 7 1 0 0.215732 -0.220392 1.776348 8 1 0 -0.391373 1.288917 1.130253 9 6 0 1.232025 0.467408 0.027550 10 1 0 1.008561 0.512904 -1.037645 11 6 0 2.071631 1.652962 0.451354 12 1 0 2.282542 1.615358 1.520803 13 1 0 1.531058 2.573739 0.235017 14 1 0 3.011899 1.664706 -0.096545 15 6 0 -0.797954 -1.822712 -0.343398 16 1 0 -0.428281 -2.422252 0.486993 17 1 0 -0.016115 -1.768832 -1.098119 18 1 0 -1.664066 -2.319801 -0.778510 19 8 0 -1.531061 0.238109 -1.068672 20 8 0 -1.915583 1.582185 -0.790199 21 1 0 -2.861456 1.548336 -0.960888 22 8 0 2.011846 -0.756989 0.225904 23 8 0 2.935504 -0.903241 -0.675854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9603209 0.8505582 0.7307702 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 604.4765213484 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 = 604.4606603020 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000151 -0.000064 -0.000152 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186663356 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005068 -0.000015330 -0.000004562 2 6 -0.000015182 0.000022833 0.000007797 3 1 -0.000003115 0.000002139 -0.000012392 4 1 0.000011074 0.000008935 0.000009479 5 6 -0.000004847 -0.000011101 0.000047185 6 6 0.000009015 -0.000009738 -0.000027746 7 1 -0.000004139 0.000008191 -0.000002052 8 1 0.000013824 -0.000012003 -0.000011962 9 6 0.000033191 -0.000011575 -0.000000110 10 1 -0.000007268 0.000001543 0.000000829 11 6 0.000006557 0.000007613 0.000003467 12 1 -0.000002862 0.000002039 -0.000013574 13 1 0.000009426 -0.000011794 0.000003711 14 1 -0.000011495 0.000005046 0.000007641 15 6 -0.000012115 -0.000012596 -0.000020150 16 1 -0.000000781 0.000009483 -0.000016078 17 1 -0.000007954 -0.000009912 0.000007765 18 1 0.000013786 0.000001743 0.000006135 19 8 0.000015703 0.000008320 -0.000009971 20 8 -0.000055034 -0.000018508 -0.000003964 21 1 0.000056501 -0.000001148 0.000012857 22 8 0.000038439 0.000010220 -0.000043988 23 8 -0.000077657 0.000025597 0.000059684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077657 RMS 0.000020830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099674 RMS 0.000015379 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= -4.39D-07 DEPred=-4.64D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 7.45D-03 DXMaxT set to 5.00D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00267 0.00328 0.00460 0.00466 Eigenvalues --- 0.00587 0.00604 0.01139 0.03457 0.03960 Eigenvalues --- 0.04237 0.04805 0.05275 0.05487 0.05527 Eigenvalues --- 0.05614 0.05661 0.05671 0.05823 0.06009 Eigenvalues --- 0.07263 0.07886 0.08874 0.12591 0.15272 Eigenvalues --- 0.15853 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16069 0.16163 0.16369 Eigenvalues --- 0.17071 0.17845 0.19334 0.25358 0.25732 Eigenvalues --- 0.27909 0.28973 0.29540 0.30187 0.31106 Eigenvalues --- 0.32987 0.33792 0.34013 0.34112 0.34123 Eigenvalues --- 0.34168 0.34204 0.34247 0.34267 0.34316 Eigenvalues --- 0.34354 0.34645 0.35079 0.35115 0.35342 Eigenvalues --- 0.43710 0.52724 0.58698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.33827211D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82841 0.10118 0.05900 0.01201 -0.00060 Iteration 1 RMS(Cart)= 0.00030890 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05831 -0.00001 0.00000 -0.00005 -0.00005 2.05826 R2 2.05956 -0.00001 -0.00001 -0.00003 -0.00003 2.05953 R3 2.06034 -0.00002 -0.00001 -0.00004 -0.00005 2.06029 R4 2.87894 0.00001 0.00004 -0.00002 0.00002 2.87896 R5 2.89708 0.00000 0.00002 -0.00003 -0.00001 2.89707 R6 2.87753 0.00002 0.00005 -0.00002 0.00003 2.87756 R7 2.71995 -0.00001 -0.00008 0.00009 0.00001 2.71996 R8 2.06426 -0.00001 0.00001 -0.00004 -0.00003 2.06423 R9 2.05867 -0.00002 0.00000 -0.00006 -0.00006 2.05861 R10 2.86862 -0.00002 -0.00001 -0.00003 -0.00004 2.86858 R11 2.05854 0.00000 0.00002 -0.00003 -0.00001 2.05853 R12 2.85973 0.00000 0.00001 0.00000 0.00001 2.85974 R13 2.76870 -0.00005 0.00000 -0.00014 -0.00014 2.76856 R14 2.06112 -0.00001 0.00000 -0.00005 -0.00004 2.06107 R15 2.05872 -0.00002 0.00000 -0.00004 -0.00005 2.05867 R16 2.05662 -0.00001 0.00000 -0.00004 -0.00004 2.05658 R17 2.05768 -0.00002 0.00000 -0.00005 -0.00005 2.05763 R18 2.05605 -0.00001 -0.00001 -0.00002 -0.00003 2.05603 R19 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R20 2.69373 -0.00002 -0.00002 -0.00005 -0.00007 2.69367 R21 1.81744 -0.00006 -0.00001 -0.00010 -0.00011 1.81733 R22 2.45497 -0.00010 -0.00012 0.00000 -0.00012 2.45485 A1 1.88586 0.00000 0.00000 0.00002 0.00002 1.88588 A2 1.90314 -0.00001 -0.00002 -0.00002 -0.00004 1.90310 A3 1.94084 0.00001 -0.00004 0.00014 0.00010 1.94093 A4 1.88884 0.00000 0.00001 -0.00005 -0.00004 1.88880 A5 1.92020 0.00000 0.00003 -0.00005 -0.00003 1.92017 A6 1.92380 0.00000 0.00002 -0.00003 -0.00001 1.92378 A7 1.92068 0.00000 -0.00003 0.00008 0.00005 1.92074 A8 1.93305 0.00000 0.00003 0.00003 0.00007 1.93312 A9 1.93116 0.00000 0.00001 -0.00005 -0.00004 1.93112 A10 1.97545 0.00002 -0.00001 0.00012 0.00011 1.97556 A11 1.91736 -0.00001 0.00002 -0.00016 -0.00014 1.91722 A12 1.78227 -0.00001 -0.00002 -0.00004 -0.00006 1.78220 A13 1.90452 -0.00001 -0.00001 0.00004 0.00002 1.90454 A14 1.88248 -0.00001 0.00002 -0.00007 -0.00005 1.88243 A15 2.02089 0.00004 0.00006 0.00007 0.00012 2.02102 A16 1.86229 0.00001 -0.00004 0.00002 -0.00002 1.86228 A17 1.89823 -0.00001 0.00002 0.00002 0.00004 1.89827 A18 1.88911 -0.00002 -0.00005 -0.00008 -0.00013 1.88898 A19 1.94160 0.00000 0.00001 -0.00006 -0.00005 1.94155 A20 1.98011 0.00000 -0.00001 0.00001 0.00000 1.98011 A21 1.85253 -0.00001 -0.00002 -0.00004 -0.00006 1.85247 A22 1.93365 0.00000 0.00003 0.00000 0.00003 1.93367 A23 1.85092 0.00000 0.00000 0.00004 0.00004 1.85096 A24 1.89809 0.00000 -0.00001 0.00006 0.00004 1.89813 A25 1.93357 0.00000 -0.00001 0.00000 -0.00001 1.93357 A26 1.90840 0.00000 0.00002 -0.00001 0.00001 1.90841 A27 1.92496 0.00001 0.00003 0.00000 0.00004 1.92500 A28 1.89632 0.00000 -0.00002 0.00000 -0.00002 1.89630 A29 1.90385 0.00000 -0.00001 0.00000 0.00000 1.90385 A30 1.89611 0.00000 -0.00002 0.00000 -0.00002 1.89609 A31 1.91564 0.00000 -0.00002 0.00004 0.00001 1.91566 A32 1.94425 0.00001 0.00003 0.00001 0.00004 1.94429 A33 1.92141 0.00000 0.00001 0.00003 0.00004 1.92145 A34 1.88841 -0.00001 0.00000 -0.00006 -0.00006 1.88835 A35 1.90001 0.00000 -0.00002 0.00002 0.00000 1.90000 A36 1.89323 -0.00001 0.00000 -0.00003 -0.00003 1.89320 A37 1.91871 -0.00003 -0.00003 -0.00001 -0.00003 1.91867 A38 1.76954 0.00000 0.00000 0.00006 0.00006 1.76960 A39 1.95901 -0.00004 0.00000 -0.00009 -0.00009 1.95892 D1 0.95569 -0.00001 0.00034 -0.00076 -0.00042 0.95527 D2 -3.13001 0.00001 0.00033 -0.00052 -0.00019 -3.13020 D3 -1.16652 0.00000 0.00033 -0.00058 -0.00025 -1.16677 D4 -1.13303 -0.00001 0.00034 -0.00083 -0.00049 -1.13352 D5 1.06445 0.00000 0.00033 -0.00060 -0.00026 1.06419 D6 3.02794 0.00000 0.00033 -0.00066 -0.00032 3.02762 D7 3.06850 -0.00001 0.00030 -0.00071 -0.00041 3.06809 D8 -1.01720 0.00001 0.00029 -0.00048 -0.00019 -1.01739 D9 0.94629 0.00000 0.00029 -0.00054 -0.00025 0.94604 D10 1.00736 0.00000 0.00017 0.00008 0.00025 1.00761 D11 -1.00933 0.00000 0.00021 0.00007 0.00029 -1.00905 D12 -3.12797 0.00001 0.00023 0.00018 0.00041 -3.12756 D13 -1.16589 -0.00001 0.00015 -0.00011 0.00004 -1.16585 D14 3.10061 -0.00001 0.00020 -0.00012 0.00008 3.10068 D15 0.98196 0.00000 0.00021 -0.00001 0.00020 0.98217 D16 3.13777 0.00000 0.00017 -0.00003 0.00015 3.13792 D17 1.12108 0.00000 0.00022 -0.00004 0.00018 1.12126 D18 -0.99756 0.00001 0.00023 0.00007 0.00031 -0.99725 D19 -1.16850 0.00000 0.00023 -0.00065 -0.00042 -1.16891 D20 3.02358 0.00000 0.00022 -0.00060 -0.00037 3.02320 D21 0.92260 0.00000 0.00019 -0.00058 -0.00039 0.92221 D22 0.99801 0.00000 0.00022 -0.00043 -0.00021 0.99780 D23 -1.09310 0.00001 0.00021 -0.00038 -0.00017 -1.09327 D24 3.08911 0.00000 0.00018 -0.00036 -0.00019 3.08892 D25 3.05795 0.00000 0.00022 -0.00059 -0.00037 3.05759 D26 0.96684 0.00000 0.00021 -0.00054 -0.00032 0.96652 D27 -1.13413 0.00000 0.00018 -0.00052 -0.00034 -1.13447 D28 1.09301 -0.00001 0.00010 -0.00062 -0.00052 1.09248 D29 -1.03116 0.00000 0.00011 -0.00059 -0.00047 -1.03163 D30 -3.13210 -0.00001 0.00013 -0.00063 -0.00050 -3.13259 D31 0.50558 0.00000 -0.00019 0.00027 0.00008 0.50566 D32 2.69975 0.00000 -0.00015 0.00023 0.00007 2.69982 D33 -1.50013 0.00000 -0.00018 0.00028 0.00009 -1.50004 D34 2.65674 0.00000 -0.00015 0.00038 0.00023 2.65697 D35 -1.43228 0.00001 -0.00011 0.00034 0.00022 -1.43205 D36 0.65103 0.00001 -0.00014 0.00039 0.00024 0.65127 D37 -1.60951 0.00000 -0.00022 0.00038 0.00016 -1.60935 D38 0.58466 0.00000 -0.00018 0.00033 0.00016 0.58482 D39 2.66797 0.00000 -0.00021 0.00038 0.00017 2.66814 D40 0.92812 0.00000 -0.00002 0.00004 0.00002 0.92813 D41 -1.16141 0.00000 0.00000 0.00004 0.00004 -1.16137 D42 3.03780 0.00000 -0.00001 0.00004 0.00003 3.03784 D43 3.12651 0.00000 0.00001 -0.00004 -0.00003 3.12649 D44 1.03698 0.00000 0.00003 -0.00003 -0.00001 1.03698 D45 -1.04698 0.00000 0.00002 -0.00003 -0.00001 -1.04699 D46 -1.12894 0.00000 0.00002 0.00005 0.00006 -1.12888 D47 3.06472 0.00001 0.00003 0.00005 0.00008 3.06480 D48 0.98075 0.00001 0.00002 0.00005 0.00008 0.98083 D49 2.84589 0.00000 -0.00001 -0.00034 -0.00035 2.84554 D50 0.77922 0.00000 -0.00001 -0.00027 -0.00028 0.77894 D51 -1.30104 0.00000 -0.00003 -0.00032 -0.00035 -1.30140 D52 -1.90581 0.00001 0.00007 0.00075 0.00082 -1.90499 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-4.709047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5235 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5331 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5227 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4393 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(6,9) 1.518 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0893 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5133 -DE/DX = 0.0 ! ! R13 R(9,22) 1.4651 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0894 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0883 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0889 -DE/DX = 0.0 ! ! R18 R(15,17) 1.088 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4255 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9617 -DE/DX = -0.0001 ! ! R22 R(22,23) 1.2991 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.0516 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0419 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2017 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2226 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.0192 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2254 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.047 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7556 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.6473 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.1849 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8566 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.1163 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.1211 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.8582 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7886 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7015 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7607 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.238 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.2454 -DE/DX = 0.0 ! ! A20 A(6,9,11) 113.452 -DE/DX = 0.0 ! ! A21 A(6,9,22) 106.1419 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.7898 -DE/DX = 0.0 ! ! A23 A(10,9,22) 106.0497 -DE/DX = 0.0 ! ! A24 A(11,9,22) 108.7525 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.7857 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.3435 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.2922 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6509 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.0828 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.6391 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.7583 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.3973 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0886 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.1981 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.8625 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4742 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.9338 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.3874 -DE/DX = 0.0 ! ! A39 A(9,22,23) 112.2429 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.757 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.3363 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -66.8367 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.9179 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.9888 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.4884 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.812 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.2813 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.2183 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 57.7173 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.8305 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -179.2197 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.8006 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 177.6516 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 56.2624 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 179.7811 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 64.2332 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -57.1559 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.95 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.2381 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.8611 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.1819 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.63 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.993 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.2079 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 55.396 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.981 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 62.6246 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -59.0813 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -179.4559 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 28.9676 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 154.6842 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) -85.951 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 152.2199 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -82.0635 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) 37.3013 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -92.2179 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 33.4986 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 152.8634 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 53.1772 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -66.5441 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 174.0534 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 179.1361 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 59.4148 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -59.9877 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -64.6834 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 175.5954 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 56.1928 -DE/DX = 0.0 ! ! D49 D(6,9,22,23) 163.0575 -DE/DX = 0.0 ! ! D50 D(10,9,22,23) 44.6461 -DE/DX = 0.0 ! ! D51 D(11,9,22,23) -74.5442 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) -109.1951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.693964 0.523160 1.403643 2 6 0 -2.412790 -0.472873 1.064176 3 1 0 -2.193647 -1.079697 1.942564 4 1 0 -3.257555 -0.922195 0.541492 5 6 0 -1.195367 -0.420079 0.149818 6 6 0 -0.041866 0.305691 0.851950 7 1 0 0.188448 -0.209409 1.787297 8 1 0 -0.388854 1.302733 1.120832 9 6 0 1.236443 0.448860 0.045861 10 1 0 1.027112 0.488352 -1.022441 11 6 0 2.087466 1.626005 0.470329 12 1 0 2.284305 1.594619 1.542658 13 1 0 1.562862 2.552451 0.239374 14 1 0 3.034646 1.619718 -0.065624 15 6 0 -0.821168 -1.815387 -0.331623 16 1 0 -0.470597 -2.412937 0.508430 17 1 0 -0.029176 -1.779079 -1.076748 18 1 0 -1.688725 -2.303883 -0.773534 19 8 0 -1.515579 0.249295 -1.083509 20 8 0 -1.884365 1.601028 -0.821287 21 1 0 -2.828396 1.579111 -1.003723 22 8 0 1.996146 -0.784707 0.264439 23 8 0 2.928930 -0.951777 -0.624213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089210 0.000000 3 H 1.763492 1.089874 0.000000 4 H 1.774822 1.090283 1.766270 0.000000 5 C 2.169693 1.523468 2.155365 2.158274 0.000000 6 C 2.717587 2.504492 2.781888 3.456116 1.533068 7 H 2.998691 2.712702 2.540843 3.732965 2.154221 8 H 2.449744 2.693010 3.099757 3.676328 2.135747 9 C 4.158989 3.899161 4.207075 4.724559 2.584485 10 H 4.442241 4.136526 4.650088 4.774296 2.671864 11 C 4.994938 5.001024 5.274109 5.921793 3.881518 12 H 5.094164 5.154237 5.231056 6.168379 4.255248 13 H 4.857376 5.063466 5.495882 5.949862 4.056080 14 H 6.014827 5.943899 6.217291 6.813347 4.701085 15 C 3.462270 2.506762 2.756241 2.737901 1.522725 16 H 3.790175 2.800859 2.608288 3.160781 2.150668 17 H 4.307405 3.459963 3.780253 3.711519 2.170563 18 H 3.707125 2.693333 3.021715 2.469733 2.155156 19 O 2.765775 2.437019 3.373887 2.654712 1.439338 20 O 2.601454 2.852239 3.862747 3.179540 2.345770 21 H 2.632207 2.942715 4.019052 2.971263 2.827402 22 O 5.000543 4.491718 4.522995 5.262797 3.214319 23 O 6.156669 5.622631 5.731100 6.295422 4.229853 6 7 8 9 10 6 C 0.000000 7 H 1.092359 0.000000 8 H 1.089400 1.750437 0.000000 9 C 1.518009 2.136402 2.127500 0.000000 10 H 2.165507 3.014110 2.694772 1.089334 0.000000 11 C 2.534348 2.951173 2.580663 1.513303 2.155683 12 H 2.747633 2.776145 2.721932 2.156659 3.063346 13 H 2.828133 3.451514 2.479508 2.137544 2.477844 14 H 3.468939 3.857443 3.637102 2.148691 2.495131 15 C 2.550907 2.843996 3.466871 3.082705 3.033246 16 H 2.773581 2.631611 3.766686 3.364199 3.606131 17 H 2.840123 3.273222 3.802144 2.797455 2.501987 18 H 3.487724 3.803742 4.276210 4.099464 3.903115 19 O 2.433313 3.369814 2.690420 2.981431 2.554635 20 O 2.805784 3.791959 2.469283 3.437860 3.123333 21 H 3.581881 4.482181 3.246765 4.347644 4.006875 22 O 2.384875 2.432660 3.283145 1.465132 2.053233 23 O 3.547663 3.725149 4.374437 2.296802 2.418568 11 12 13 14 15 11 C 0.000000 12 H 1.090696 0.000000 13 H 1.089427 1.771008 0.000000 14 H 1.088318 1.774884 1.768944 0.000000 15 C 4.576730 4.978457 5.008757 5.170880 0.000000 16 H 4.781024 4.971883 5.372376 5.373879 1.088878 17 H 4.297467 4.857502 4.798846 4.686278 1.088016 18 H 5.590245 6.028933 5.931508 6.181101 1.089297 19 O 4.158326 4.811004 4.065876 4.859907 2.304442 20 O 4.176642 4.792294 3.730091 4.976750 3.611378 21 H 5.132321 5.711742 4.666457 5.937755 4.000412 22 O 2.421211 2.716260 3.365262 2.639826 3.058570 23 O 2.924218 3.405144 3.858956 2.633588 3.859361 16 17 18 19 20 16 H 0.000000 17 H 1.763354 0.000000 18 H 1.771767 1.766765 0.000000 19 O 3.273185 2.514705 2.577748 0.000000 20 O 4.458565 3.864209 3.910101 1.425463 0.000000 21 H 4.876707 4.372460 4.053330 1.870364 0.961747 22 O 2.965719 2.624784 4.118684 3.901069 4.682830 23 O 3.869710 3.104773 4.813858 4.626791 5.451923 21 22 23 21 H 0.000000 22 O 5.520152 0.000000 23 O 6.300494 1.299116 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 -2.681420 0.474174 1.435417 2 6 0 -2.390516 -0.514851 1.083873 3 1 0 -2.151626 -1.125862 1.954173 4 1 0 -3.235424 -0.971765 0.568047 5 6 0 -1.185713 -0.436991 0.154711 6 6 0 -0.033753 0.299227 0.848447 7 1 0 0.215732 -0.220392 1.776348 8 1 0 -0.391373 1.288917 1.130253 9 6 0 1.232025 0.467408 0.027550 10 1 0 1.008561 0.512904 -1.037645 11 6 0 2.071631 1.652962 0.451354 12 1 0 2.282542 1.615358 1.520803 13 1 0 1.531058 2.573739 0.235017 14 1 0 3.011899 1.664706 -0.096545 15 6 0 -0.797954 -1.822712 -0.343398 16 1 0 -0.428281 -2.422252 0.486993 17 1 0 -0.016115 -1.768832 -1.098119 18 1 0 -1.664066 -2.319801 -0.778510 19 8 0 -1.531061 0.238109 -1.068672 20 8 0 -1.915583 1.582185 -0.790199 21 1 0 -2.861456 1.548336 -0.960888 22 8 0 2.011846 -0.756989 0.225904 23 8 0 2.935504 -0.903241 -0.675854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9603209 0.8505582 0.7307702 ********************************************************************** 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 -- -19.36695 -19.31726 -19.31653 -19.31566 -10.35943 Alpha occ. eigenvalues -- -10.35158 -10.29548 -10.28532 -10.28502 -10.28191 Alpha occ. eigenvalues -- -1.30224 -1.24154 -1.03134 -0.98740 -0.89532 Alpha occ. eigenvalues -- -0.86053 -0.80264 -0.80202 -0.70649 -0.67512 Alpha occ. eigenvalues -- -0.63132 -0.61757 -0.59673 -0.58354 -0.56639 Alpha occ. eigenvalues -- -0.55967 -0.54158 -0.51236 -0.50213 -0.48942 Alpha occ. eigenvalues -- -0.48401 -0.47991 -0.47223 -0.46657 -0.44634 Alpha occ. eigenvalues -- -0.43396 -0.42384 -0.39252 -0.36273 -0.36113 Alpha occ. eigenvalues -- -0.35745 Alpha virt. eigenvalues -- 0.02490 0.03497 0.03639 0.04023 0.05263 Alpha virt. eigenvalues -- 0.05498 0.05530 0.05903 0.06362 0.07511 Alpha virt. eigenvalues -- 0.07777 0.08210 0.08602 0.09389 0.10204 Alpha virt. eigenvalues -- 0.10909 0.11019 0.11883 0.12443 0.12668 Alpha virt. eigenvalues -- 0.13023 0.13253 0.13696 0.13855 0.13988 Alpha virt. eigenvalues -- 0.14346 0.14678 0.14882 0.15525 0.15830 Alpha virt. eigenvalues -- 0.16732 0.16981 0.17645 0.18132 0.18519 Alpha virt. eigenvalues -- 0.18568 0.19745 0.19974 0.20476 0.20591 Alpha virt. eigenvalues -- 0.20986 0.21958 0.22468 0.22922 0.23302 Alpha virt. eigenvalues -- 0.23388 0.24109 0.24284 0.24832 0.25245 Alpha virt. eigenvalues -- 0.25301 0.25669 0.26539 0.27140 0.27641 Alpha virt. eigenvalues -- 0.28067 0.28177 0.28961 0.29234 0.29608 Alpha virt. eigenvalues -- 0.30098 0.30975 0.31385 0.32239 0.32711 Alpha virt. eigenvalues -- 0.33072 0.33108 0.33814 0.34198 0.34555 Alpha virt. eigenvalues -- 0.34990 0.35529 0.35974 0.36165 0.36530 Alpha virt. eigenvalues -- 0.37231 0.37378 0.38129 0.38255 0.38504 Alpha virt. eigenvalues -- 0.39133 0.39670 0.40330 0.40376 0.40584 Alpha virt. eigenvalues -- 0.41125 0.41342 0.41718 0.42238 0.42559 Alpha virt. eigenvalues -- 0.42708 0.43267 0.43553 0.44555 0.44775 Alpha virt. eigenvalues -- 0.45424 0.45635 0.46597 0.46887 0.47454 Alpha virt. eigenvalues -- 0.47889 0.48168 0.48640 0.49105 0.49607 Alpha virt. eigenvalues -- 0.49946 0.50048 0.50499 0.50615 0.51431 Alpha virt. eigenvalues -- 0.51681 0.52328 0.52701 0.52956 0.53365 Alpha virt. eigenvalues -- 0.54085 0.54556 0.55380 0.55977 0.56432 Alpha virt. eigenvalues -- 0.56805 0.57001 0.57501 0.58076 0.58828 Alpha virt. eigenvalues -- 0.59992 0.60722 0.61086 0.61666 0.61791 Alpha virt. eigenvalues -- 0.62266 0.63116 0.63707 0.63871 0.64678 Alpha virt. eigenvalues -- 0.65100 0.65592 0.66525 0.67249 0.67937 Alpha virt. eigenvalues -- 0.68495 0.69186 0.70612 0.70858 0.71363 Alpha virt. eigenvalues -- 0.72231 0.73374 0.73978 0.74369 0.74637 Alpha virt. eigenvalues -- 0.75491 0.75951 0.76448 0.76621 0.77458 Alpha virt. eigenvalues -- 0.78431 0.79077 0.79396 0.79895 0.80519 Alpha virt. eigenvalues -- 0.80985 0.81254 0.82000 0.82464 0.82973 Alpha virt. eigenvalues -- 0.83682 0.84192 0.84464 0.85288 0.85648 Alpha virt. eigenvalues -- 0.85925 0.86230 0.88236 0.88607 0.88757 Alpha virt. eigenvalues -- 0.88893 0.89809 0.90520 0.90877 0.91551 Alpha virt. eigenvalues -- 0.91804 0.92281 0.92664 0.93197 0.93983 Alpha virt. eigenvalues -- 0.94283 0.94587 0.95693 0.96033 0.96829 Alpha virt. eigenvalues -- 0.97025 0.98231 0.98567 0.99018 0.99228 Alpha virt. eigenvalues -- 0.99631 1.00214 1.01102 1.01377 1.02087 Alpha virt. eigenvalues -- 1.03789 1.04119 1.04244 1.05095 1.05955 Alpha virt. eigenvalues -- 1.06411 1.06953 1.07284 1.07730 1.08421 Alpha virt. eigenvalues -- 1.08843 1.08955 1.09839 1.10329 1.10817 Alpha virt. eigenvalues -- 1.11417 1.12147 1.12858 1.13480 1.14438 Alpha virt. eigenvalues -- 1.15102 1.15538 1.15633 1.16694 1.17605 Alpha virt. eigenvalues -- 1.18513 1.19252 1.19615 1.20227 1.20733 Alpha virt. eigenvalues -- 1.21572 1.21990 1.23003 1.23637 1.24397 Alpha virt. eigenvalues -- 1.24730 1.25489 1.26817 1.27479 1.28479 Alpha virt. eigenvalues -- 1.28988 1.29692 1.30218 1.31198 1.31824 Alpha virt. eigenvalues -- 1.33062 1.33504 1.33723 1.34096 1.34826 Alpha virt. eigenvalues -- 1.35558 1.36688 1.37729 1.38319 1.38881 Alpha virt. eigenvalues -- 1.39225 1.40402 1.40879 1.42082 1.42853 Alpha virt. eigenvalues -- 1.43683 1.44430 1.44920 1.45047 1.45424 Alpha virt. eigenvalues -- 1.46810 1.47295 1.48125 1.48432 1.49354 Alpha virt. eigenvalues -- 1.49786 1.50741 1.51271 1.52494 1.53416 Alpha virt. eigenvalues -- 1.53750 1.54402 1.55122 1.56055 1.56246 Alpha virt. eigenvalues -- 1.57198 1.57968 1.58190 1.58486 1.58637 Alpha virt. eigenvalues -- 1.59228 1.59947 1.60624 1.61108 1.61348 Alpha virt. eigenvalues -- 1.62340 1.62559 1.63391 1.64521 1.64997 Alpha virt. eigenvalues -- 1.65887 1.66276 1.66497 1.67409 1.68851 Alpha virt. eigenvalues -- 1.69323 1.70213 1.70746 1.71706 1.71917 Alpha virt. eigenvalues -- 1.72800 1.73281 1.74108 1.74638 1.75138 Alpha virt. eigenvalues -- 1.75764 1.76106 1.77017 1.77916 1.78451 Alpha virt. eigenvalues -- 1.79592 1.80313 1.80779 1.82030 1.82191 Alpha virt. eigenvalues -- 1.82501 1.84038 1.84698 1.85755 1.86571 Alpha virt. eigenvalues -- 1.87492 1.88220 1.89282 1.89624 1.90109 Alpha virt. eigenvalues -- 1.91125 1.91716 1.93381 1.93956 1.95203 Alpha virt. eigenvalues -- 1.96173 1.97018 1.97573 1.98890 1.99235 Alpha virt. eigenvalues -- 1.99442 1.99711 2.00862 2.01733 2.02448 Alpha virt. eigenvalues -- 2.05399 2.05973 2.06649 2.07223 2.07445 Alpha virt. eigenvalues -- 2.08431 2.09945 2.10105 2.10440 2.11214 Alpha virt. eigenvalues -- 2.12792 2.13921 2.14293 2.14843 2.15684 Alpha virt. eigenvalues -- 2.15795 2.17125 2.17276 2.18399 2.20252 Alpha virt. eigenvalues -- 2.20612 2.21787 2.22660 2.24200 2.24730 Alpha virt. eigenvalues -- 2.25175 2.26242 2.26354 2.28250 2.28649 Alpha virt. eigenvalues -- 2.29289 2.30825 2.32094 2.33046 2.34160 Alpha virt. eigenvalues -- 2.35112 2.35999 2.36672 2.38830 2.39180 Alpha virt. eigenvalues -- 2.39421 2.40397 2.41306 2.42221 2.44741 Alpha virt. eigenvalues -- 2.45593 2.46881 2.47966 2.49400 2.50443 Alpha virt. eigenvalues -- 2.50904 2.51757 2.54561 2.55594 2.56384 Alpha virt. eigenvalues -- 2.57759 2.58883 2.59263 2.60922 2.63523 Alpha virt. eigenvalues -- 2.66191 2.67689 2.69824 2.70373 2.73102 Alpha virt. eigenvalues -- 2.73927 2.74888 2.75632 2.76758 2.78867 Alpha virt. eigenvalues -- 2.79100 2.83524 2.84866 2.86880 2.88110 Alpha virt. eigenvalues -- 2.89281 2.90439 2.92291 2.94784 2.98284 Alpha virt. eigenvalues -- 2.98329 3.00380 3.02523 3.03883 3.06729 Alpha virt. eigenvalues -- 3.08491 3.09505 3.12490 3.13044 3.16067 Alpha virt. eigenvalues -- 3.17912 3.18153 3.20847 3.22484 3.24857 Alpha virt. eigenvalues -- 3.25392 3.26025 3.28209 3.29531 3.31095 Alpha virt. eigenvalues -- 3.32064 3.35008 3.36541 3.37236 3.38126 Alpha virt. eigenvalues -- 3.38923 3.40957 3.42085 3.44404 3.44591 Alpha virt. eigenvalues -- 3.45076 3.46028 3.48064 3.48776 3.49640 Alpha virt. eigenvalues -- 3.51029 3.51671 3.52564 3.52879 3.54679 Alpha virt. eigenvalues -- 3.55675 3.57723 3.58117 3.59277 3.60333 Alpha virt. eigenvalues -- 3.61605 3.61775 3.62967 3.63998 3.64936 Alpha virt. eigenvalues -- 3.66867 3.67214 3.68314 3.69659 3.70636 Alpha virt. eigenvalues -- 3.71621 3.72804 3.74331 3.74500 3.76322 Alpha virt. eigenvalues -- 3.77120 3.77941 3.78525 3.78752 3.79994 Alpha virt. eigenvalues -- 3.82309 3.82687 3.84367 3.85848 3.87245 Alpha virt. eigenvalues -- 3.88399 3.89320 3.89717 3.90293 3.93337 Alpha virt. eigenvalues -- 3.93549 3.94626 3.95718 3.96081 3.96998 Alpha virt. eigenvalues -- 3.99366 4.00120 4.01649 4.01879 4.02426 Alpha virt. eigenvalues -- 4.03539 4.05396 4.06318 4.06623 4.08026 Alpha virt. eigenvalues -- 4.08631 4.10863 4.11725 4.12713 4.13696 Alpha virt. eigenvalues -- 4.14264 4.16852 4.17997 4.20551 4.21347 Alpha virt. eigenvalues -- 4.21757 4.21853 4.23725 4.24330 4.25740 Alpha virt. eigenvalues -- 4.27506 4.28655 4.30620 4.31568 4.33322 Alpha virt. eigenvalues -- 4.34394 4.37010 4.37870 4.38119 4.39836 Alpha virt. eigenvalues -- 4.41149 4.42035 4.43475 4.44441 4.46224 Alpha virt. eigenvalues -- 4.46495 4.48305 4.50426 4.50507 4.51188 Alpha virt. eigenvalues -- 4.53562 4.55058 4.56561 4.57849 4.59703 Alpha virt. eigenvalues -- 4.60227 4.60476 4.62743 4.63443 4.65290 Alpha virt. eigenvalues -- 4.65557 4.66242 4.67274 4.69128 4.69701 Alpha virt. eigenvalues -- 4.71999 4.72249 4.74286 4.74971 4.76654 Alpha virt. eigenvalues -- 4.78191 4.79835 4.80049 4.80870 4.83494 Alpha virt. eigenvalues -- 4.84432 4.87172 4.87477 4.91502 4.92135 Alpha virt. eigenvalues -- 4.94202 4.95156 4.97021 4.98658 4.98997 Alpha virt. eigenvalues -- 5.02076 5.03204 5.04260 5.05688 5.07192 Alpha virt. eigenvalues -- 5.08148 5.09053 5.10625 5.12442 5.12662 Alpha virt. eigenvalues -- 5.14910 5.16121 5.17905 5.18535 5.20462 Alpha virt. eigenvalues -- 5.21012 5.21563 5.22899 5.24621 5.25686 Alpha virt. eigenvalues -- 5.26823 5.27771 5.28784 5.30323 5.31338 Alpha virt. eigenvalues -- 5.34238 5.36808 5.37253 5.38841 5.41305 Alpha virt. eigenvalues -- 5.41460 5.44735 5.45940 5.47969 5.49585 Alpha virt. eigenvalues -- 5.52777 5.52938 5.54069 5.56580 5.58888 Alpha virt. eigenvalues -- 5.62121 5.64383 5.65106 5.66497 5.68765 Alpha virt. eigenvalues -- 5.73319 5.77250 5.81728 5.83432 5.85172 Alpha virt. eigenvalues -- 5.87056 5.88676 5.89501 5.91230 5.93428 Alpha virt. eigenvalues -- 5.94461 5.94742 5.97813 5.99691 6.00571 Alpha virt. eigenvalues -- 6.06283 6.06962 6.08175 6.10473 6.14835 Alpha virt. eigenvalues -- 6.17073 6.23307 6.24669 6.26055 6.29131 Alpha virt. eigenvalues -- 6.30647 6.35455 6.39095 6.40242 6.44969 Alpha virt. eigenvalues -- 6.48208 6.49027 6.51070 6.54518 6.57300 Alpha virt. eigenvalues -- 6.58754 6.59801 6.63887 6.64399 6.66372 Alpha virt. eigenvalues -- 6.69444 6.70618 6.73199 6.74575 6.77227 Alpha virt. eigenvalues -- 6.79471 6.80490 6.81171 6.83515 6.86979 Alpha virt. eigenvalues -- 6.93627 6.94525 6.96044 7.00607 7.01679 Alpha virt. eigenvalues -- 7.02437 7.05181 7.08889 7.13419 7.15600 Alpha virt. eigenvalues -- 7.19242 7.21803 7.24006 7.27276 7.30679 Alpha virt. eigenvalues -- 7.34940 7.42115 7.42871 7.47748 7.55076 Alpha virt. eigenvalues -- 7.65342 7.79157 7.84346 7.90348 7.97863 Alpha virt. eigenvalues -- 8.25708 8.33979 8.43662 13.54967 15.54280 Alpha virt. eigenvalues -- 15.63463 16.14039 17.54487 17.82206 18.14050 Alpha virt. eigenvalues -- 18.51970 18.61358 19.70574 Beta occ. eigenvalues -- -19.35792 -19.31725 -19.31653 -19.29896 -10.35943 Beta occ. eigenvalues -- -10.35192 -10.29546 -10.28532 -10.28475 -10.28191 Beta occ. eigenvalues -- -1.27373 -1.24152 -1.03102 -0.96345 -0.89019 Beta occ. eigenvalues -- -0.84760 -0.80251 -0.80121 -0.69955 -0.67483 Beta occ. eigenvalues -- -0.62815 -0.60588 -0.58082 -0.57264 -0.55886 Beta occ. eigenvalues -- -0.54905 -0.52404 -0.50858 -0.49751 -0.48464 Beta occ. eigenvalues -- -0.48037 -0.47472 -0.47126 -0.46205 -0.43631 Beta occ. eigenvalues -- -0.42523 -0.42293 -0.39164 -0.36190 -0.34253 Beta virt. eigenvalues -- -0.02611 0.02491 0.03516 0.03637 0.04075 Beta virt. eigenvalues -- 0.05295 0.05516 0.05542 0.05965 0.06374 Beta virt. eigenvalues -- 0.07587 0.07819 0.08249 0.08671 0.09392 Beta virt. eigenvalues -- 0.10225 0.10939 0.11038 0.11911 0.12452 Beta virt. eigenvalues -- 0.12725 0.13066 0.13309 0.13735 0.13944 Beta virt. eigenvalues -- 0.14067 0.14356 0.14703 0.14913 0.15585 Beta virt. eigenvalues -- 0.15977 0.16756 0.17050 0.17659 0.18308 Beta virt. eigenvalues -- 0.18571 0.18667 0.19830 0.20005 0.20557 Beta virt. eigenvalues -- 0.20614 0.21025 0.21966 0.22501 0.23169 Beta virt. eigenvalues -- 0.23349 0.23940 0.24218 0.24498 0.24914 Beta virt. eigenvalues -- 0.25283 0.25439 0.25835 0.26641 0.27220 Beta virt. eigenvalues -- 0.27747 0.28207 0.28226 0.28994 0.29304 Beta virt. eigenvalues -- 0.29683 0.30221 0.30992 0.31584 0.32329 Beta virt. eigenvalues -- 0.32797 0.33116 0.33145 0.33893 0.34286 Beta virt. eigenvalues -- 0.34574 0.34991 0.35557 0.36021 0.36179 Beta virt. eigenvalues -- 0.36568 0.37266 0.37379 0.38151 0.38293 Beta virt. eigenvalues -- 0.38551 0.39162 0.39692 0.40345 0.40430 Beta virt. eigenvalues -- 0.40611 0.41148 0.41429 0.41741 0.42257 Beta virt. eigenvalues -- 0.42567 0.42739 0.43319 0.43586 0.44564 Beta virt. eigenvalues -- 0.44794 0.45470 0.45685 0.46639 0.46921 Beta virt. eigenvalues -- 0.47509 0.47928 0.48179 0.48657 0.49129 Beta virt. eigenvalues -- 0.49628 0.49958 0.50076 0.50502 0.50637 Beta virt. eigenvalues -- 0.51465 0.51698 0.52348 0.52724 0.52984 Beta virt. eigenvalues -- 0.53424 0.54103 0.54633 0.55393 0.56059 Beta virt. eigenvalues -- 0.56436 0.56809 0.57054 0.57542 0.58098 Beta virt. eigenvalues -- 0.58876 0.60028 0.60757 0.61166 0.61681 Beta virt. eigenvalues -- 0.61818 0.62279 0.63148 0.63722 0.63910 Beta virt. eigenvalues -- 0.64698 0.65121 0.65648 0.66657 0.67355 Beta virt. eigenvalues -- 0.67981 0.68563 0.69286 0.70657 0.70926 Beta virt. eigenvalues -- 0.71404 0.72237 0.73395 0.74033 0.74395 Beta virt. eigenvalues -- 0.74701 0.75633 0.76096 0.76554 0.76640 Beta virt. eigenvalues -- 0.77463 0.78539 0.79147 0.79496 0.80023 Beta virt. eigenvalues -- 0.80544 0.81057 0.81333 0.82154 0.82514 Beta virt. eigenvalues -- 0.83054 0.83764 0.84292 0.84572 0.85358 Beta virt. eigenvalues -- 0.85686 0.86001 0.86362 0.88318 0.88672 Beta virt. eigenvalues -- 0.88888 0.88941 0.89871 0.90569 0.90917 Beta virt. eigenvalues -- 0.91581 0.91874 0.92416 0.92780 0.93225 Beta virt. eigenvalues -- 0.94010 0.94350 0.94612 0.95823 0.96063 Beta virt. eigenvalues -- 0.96892 0.97055 0.98391 0.98645 0.99090 Beta virt. eigenvalues -- 0.99388 0.99708 1.00257 1.01188 1.01427 Beta virt. eigenvalues -- 1.02173 1.03810 1.04202 1.04305 1.05203 Beta virt. eigenvalues -- 1.06007 1.06480 1.06968 1.07318 1.07806 Beta virt. eigenvalues -- 1.08444 1.08882 1.09080 1.09876 1.10390 Beta virt. eigenvalues -- 1.10849 1.11444 1.12244 1.12888 1.13536 Beta virt. eigenvalues -- 1.14445 1.15144 1.15602 1.15655 1.16709 Beta virt. eigenvalues -- 1.17638 1.18589 1.19291 1.19717 1.20303 Beta virt. eigenvalues -- 1.20784 1.21601 1.22046 1.23047 1.23684 Beta virt. eigenvalues -- 1.24411 1.24754 1.25656 1.26883 1.27509 Beta virt. eigenvalues -- 1.28513 1.29024 1.29708 1.30292 1.31228 Beta virt. eigenvalues -- 1.31861 1.33125 1.33606 1.33816 1.34194 Beta virt. eigenvalues -- 1.34950 1.35571 1.36804 1.37788 1.38343 Beta virt. eigenvalues -- 1.38944 1.39270 1.40460 1.41010 1.42148 Beta virt. eigenvalues -- 1.42942 1.43988 1.44516 1.45065 1.45323 Beta virt. eigenvalues -- 1.45462 1.46918 1.47344 1.48179 1.48558 Beta virt. eigenvalues -- 1.49376 1.49838 1.50777 1.51373 1.52564 Beta virt. eigenvalues -- 1.53473 1.53819 1.54494 1.55205 1.56115 Beta virt. eigenvalues -- 1.56295 1.57265 1.58009 1.58243 1.58568 Beta virt. eigenvalues -- 1.58733 1.59254 1.59965 1.60646 1.61145 Beta virt. eigenvalues -- 1.61375 1.62402 1.62616 1.63452 1.64550 Beta virt. eigenvalues -- 1.65039 1.65918 1.66330 1.66572 1.67482 Beta virt. eigenvalues -- 1.68911 1.69377 1.70271 1.70835 1.71762 Beta virt. eigenvalues -- 1.71948 1.72853 1.73322 1.74228 1.74693 Beta virt. eigenvalues -- 1.75256 1.75860 1.76167 1.77085 1.77989 Beta virt. eigenvalues -- 1.78525 1.79648 1.80374 1.80881 1.82051 Beta virt. eigenvalues -- 1.82349 1.82566 1.84073 1.84755 1.85814 Beta virt. eigenvalues -- 1.86614 1.87533 1.88286 1.89319 1.89712 Beta virt. eigenvalues -- 1.90200 1.91214 1.91753 1.93415 1.94043 Beta virt. eigenvalues -- 1.95250 1.96214 1.97125 1.97611 1.98972 Beta virt. eigenvalues -- 1.99309 1.99491 1.99776 2.01036 2.01912 Beta virt. eigenvalues -- 2.02558 2.05476 2.06069 2.06768 2.07550 Beta virt. eigenvalues -- 2.07798 2.08595 2.10078 2.10299 2.10607 Beta virt. eigenvalues -- 2.11405 2.12945 2.14176 2.14557 2.15192 Beta virt. eigenvalues -- 2.15849 2.16292 2.17345 2.17919 2.18843 Beta virt. eigenvalues -- 2.20444 2.20806 2.22082 2.22742 2.24625 Beta virt. eigenvalues -- 2.25185 2.25450 2.26352 2.26811 2.28662 Beta virt. eigenvalues -- 2.28938 2.29455 2.31008 2.32242 2.33270 Beta virt. eigenvalues -- 2.34414 2.35383 2.36265 2.36749 2.39169 Beta virt. eigenvalues -- 2.39404 2.39689 2.40689 2.41409 2.42372 Beta virt. eigenvalues -- 2.44791 2.46082 2.47122 2.48219 2.49610 Beta virt. eigenvalues -- 2.50665 2.51163 2.52055 2.54748 2.55814 Beta virt. eigenvalues -- 2.56571 2.58005 2.58995 2.59416 2.61249 Beta virt. eigenvalues -- 2.63918 2.66332 2.67897 2.70036 2.70810 Beta virt. eigenvalues -- 2.73266 2.74105 2.75080 2.75833 2.76918 Beta virt. eigenvalues -- 2.79165 2.79179 2.83791 2.85049 2.87161 Beta virt. eigenvalues -- 2.88206 2.89387 2.90673 2.92551 2.94959 Beta virt. eigenvalues -- 2.98479 2.98544 3.00631 3.02696 3.04022 Beta virt. eigenvalues -- 3.06886 3.08605 3.09853 3.12789 3.13319 Beta virt. eigenvalues -- 3.16418 3.18041 3.18256 3.20953 3.22702 Beta virt. eigenvalues -- 3.24913 3.25540 3.26136 3.28471 3.30102 Beta virt. eigenvalues -- 3.31368 3.32221 3.35369 3.36756 3.37511 Beta virt. eigenvalues -- 3.38261 3.39133 3.41112 3.42239 3.44469 Beta virt. eigenvalues -- 3.44702 3.45133 3.46135 3.48165 3.48854 Beta virt. eigenvalues -- 3.49689 3.51117 3.51774 3.52645 3.52968 Beta virt. eigenvalues -- 3.54726 3.55711 3.57775 3.58204 3.59295 Beta virt. eigenvalues -- 3.60388 3.61639 3.61872 3.63029 3.64047 Beta virt. eigenvalues -- 3.64976 3.66927 3.67325 3.68422 3.69709 Beta virt. eigenvalues -- 3.70670 3.71657 3.72844 3.74362 3.74515 Beta virt. eigenvalues -- 3.76346 3.77155 3.77982 3.78565 3.78851 Beta virt. eigenvalues -- 3.80033 3.82354 3.82716 3.84451 3.85901 Beta virt. eigenvalues -- 3.87286 3.88422 3.89344 3.89753 3.90348 Beta virt. eigenvalues -- 3.93387 3.93640 3.94650 3.95752 3.96136 Beta virt. eigenvalues -- 3.97037 3.99441 4.00214 4.01676 4.01928 Beta virt. eigenvalues -- 4.02468 4.03622 4.05417 4.06362 4.06735 Beta virt. eigenvalues -- 4.08119 4.08670 4.10983 4.11764 4.12777 Beta virt. eigenvalues -- 4.13747 4.14325 4.16970 4.18071 4.20713 Beta virt. eigenvalues -- 4.21424 4.21790 4.22054 4.23835 4.24363 Beta virt. eigenvalues -- 4.25793 4.27588 4.28768 4.30678 4.31830 Beta virt. eigenvalues -- 4.33493 4.34525 4.37579 4.38144 4.38273 Beta virt. eigenvalues -- 4.40116 4.41414 4.42125 4.43677 4.44541 Beta virt. eigenvalues -- 4.46379 4.46800 4.48868 4.50470 4.50994 Beta virt. eigenvalues -- 4.51405 4.53606 4.55922 4.56686 4.58034 Beta virt. eigenvalues -- 4.59786 4.60458 4.61013 4.62820 4.63509 Beta virt. eigenvalues -- 4.65356 4.65885 4.66479 4.67520 4.69334 Beta virt. eigenvalues -- 4.69775 4.72055 4.72357 4.74399 4.75313 Beta virt. eigenvalues -- 4.76872 4.78355 4.80020 4.80456 4.81010 Beta virt. eigenvalues -- 4.83627 4.84641 4.87282 4.87708 4.91546 Beta virt. eigenvalues -- 4.92291 4.94342 4.95269 4.97166 4.98774 Beta virt. eigenvalues -- 4.99129 5.02184 5.03291 5.04325 5.05803 Beta virt. eigenvalues -- 5.07215 5.08195 5.09157 5.10661 5.12508 Beta virt. eigenvalues -- 5.12684 5.14951 5.16229 5.17943 5.18564 Beta virt. eigenvalues -- 5.20614 5.21036 5.21663 5.22951 5.24684 Beta virt. eigenvalues -- 5.25801 5.26862 5.27799 5.28810 5.30351 Beta virt. eigenvalues -- 5.31390 5.34359 5.36843 5.37281 5.38896 Beta virt. eigenvalues -- 5.41356 5.41513 5.44763 5.45958 5.48046 Beta virt. eigenvalues -- 5.49626 5.52801 5.53000 5.54103 5.56609 Beta virt. eigenvalues -- 5.58943 5.62173 5.64429 5.65141 5.66585 Beta virt. eigenvalues -- 5.68855 5.73363 5.77493 5.81782 5.83964 Beta virt. eigenvalues -- 5.85239 5.87395 5.89053 5.90022 5.91436 Beta virt. eigenvalues -- 5.93540 5.94626 5.94855 5.98072 5.99766 Beta virt. eigenvalues -- 6.02096 6.06709 6.07681 6.08328 6.10605 Beta virt. eigenvalues -- 6.15133 6.17338 6.24046 6.27385 6.27933 Beta virt. eigenvalues -- 6.31465 6.32864 6.36182 6.39363 6.40648 Beta virt. eigenvalues -- 6.46275 6.48755 6.49490 6.53256 6.54640 Beta virt. eigenvalues -- 6.58051 6.59163 6.60105 6.63986 6.65183 Beta virt. eigenvalues -- 6.68062 6.69779 6.72000 6.74130 6.75412 Beta virt. eigenvalues -- 6.77749 6.80076 6.81151 6.85926 6.87046 Beta virt. eigenvalues -- 6.88027 6.94053 6.95645 6.96227 7.00689 Beta virt. eigenvalues -- 7.02354 7.04998 7.07086 7.10506 7.13533 Beta virt. eigenvalues -- 7.16372 7.21209 7.24155 7.24851 7.28345 Beta virt. eigenvalues -- 7.33192 7.35066 7.42432 7.44333 7.50583 Beta virt. eigenvalues -- 7.55236 7.65361 7.79169 7.85385 7.90376 Beta virt. eigenvalues -- 7.99122 8.25712 8.34996 8.43693 13.57785 Beta virt. eigenvalues -- 15.55412 15.63477 16.14267 17.54502 17.82211 Beta virt. eigenvalues -- 18.14051 18.51988 18.61350 19.70577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395584 0.448814 0.001433 -0.021174 -0.052316 -0.047314 2 C 0.448814 7.288195 0.488477 0.437739 -0.708544 0.139305 3 H 0.001433 0.488477 0.402980 0.006394 -0.009333 -0.010988 4 H -0.021174 0.437739 0.006394 0.411892 -0.030074 0.002559 5 C -0.052316 -0.708544 -0.009333 -0.030074 6.651919 -0.501818 6 C -0.047314 0.139305 -0.010988 0.002559 -0.501818 7.192574 7 H 0.002819 -0.050140 -0.035643 -0.005079 0.039613 -0.078300 8 H -0.028183 -0.083248 0.003371 -0.004948 -0.227832 0.580663 9 C 0.002286 -0.076964 0.004133 -0.000803 0.251707 -0.464167 10 H 0.001786 0.002423 0.000389 -0.000374 0.010766 -0.047934 11 C -0.000106 -0.003766 0.000753 0.000248 -0.039551 0.009071 12 H 0.000044 -0.001271 -0.000118 0.000130 0.002188 -0.012236 13 H 0.000260 0.002048 0.000115 0.000109 -0.001027 -0.009297 14 H -0.000100 0.001262 0.000348 -0.000062 -0.003615 -0.014312 15 C 0.015263 -0.181988 -0.036478 -0.042087 -0.836506 -0.059542 16 H -0.005727 -0.026372 -0.004193 0.003587 -0.044095 0.017699 17 H 0.003000 0.020695 0.002923 -0.005324 -0.055336 -0.106998 18 H 0.000910 -0.057272 -0.009888 -0.015909 -0.135581 0.013889 19 O -0.003880 0.028284 -0.009747 -0.005770 -0.572953 0.134841 20 O 0.013999 -0.043974 -0.010296 0.001190 -0.043389 -0.078929 21 H 0.004479 -0.011854 0.000560 0.002068 0.020033 0.010334 22 O 0.000962 0.001717 0.000318 -0.000502 -0.014820 0.031610 23 O -0.000002 0.000891 0.000323 -0.000033 0.008916 -0.018685 7 8 9 10 11 12 1 H 0.002819 -0.028183 0.002286 0.001786 -0.000106 0.000044 2 C -0.050140 -0.083248 -0.076964 0.002423 -0.003766 -0.001271 3 H -0.035643 0.003371 0.004133 0.000389 0.000753 -0.000118 4 H -0.005079 -0.004948 -0.000803 -0.000374 0.000248 0.000130 5 C 0.039613 -0.227832 0.251707 0.010766 -0.039551 0.002188 6 C -0.078300 0.580663 -0.464167 -0.047934 0.009071 -0.012236 7 H 0.827833 -0.162794 -0.077589 0.007879 -0.035500 -0.009310 8 H -0.162794 0.670937 -0.076267 0.007065 -0.024750 -0.012809 9 C -0.077589 -0.076267 6.221718 0.319642 -0.436382 -0.018656 10 H 0.007879 0.007065 0.319642 0.569948 -0.147666 -0.014967 11 C -0.035500 -0.024750 -0.436382 -0.147666 6.603032 0.407354 12 H -0.009310 -0.012809 -0.018656 -0.014967 0.407354 0.416264 13 H 0.012957 -0.016636 -0.018700 0.003712 0.416039 -0.002712 14 H -0.009969 0.007492 -0.066471 -0.032295 0.470380 -0.018231 15 C 0.044220 0.019188 -0.056891 -0.024641 0.010321 0.000707 16 H -0.005659 0.012848 -0.009511 -0.003947 -0.000652 -0.000297 17 H 0.010292 -0.010945 0.009506 -0.000967 0.005712 0.000558 18 H 0.008478 0.001489 0.001473 -0.000589 0.000419 -0.000067 19 O -0.015966 0.059735 0.034277 0.008223 0.002568 0.000553 20 O 0.042426 -0.075051 0.015910 0.000739 0.000620 -0.001347 21 H -0.003980 0.008113 -0.002026 -0.001535 -0.000225 0.000108 22 O 0.003470 0.006341 0.033276 -0.003542 -0.037898 0.013545 23 O -0.005480 -0.001999 -0.138029 0.069049 0.005616 0.008459 13 14 15 16 17 18 1 H 0.000260 -0.000100 0.015263 -0.005727 0.003000 0.000910 2 C 0.002048 0.001262 -0.181988 -0.026372 0.020695 -0.057272 3 H 0.000115 0.000348 -0.036478 -0.004193 0.002923 -0.009888 4 H 0.000109 -0.000062 -0.042087 0.003587 -0.005324 -0.015909 5 C -0.001027 -0.003615 -0.836506 -0.044095 -0.055336 -0.135581 6 C -0.009297 -0.014312 -0.059542 0.017699 -0.106998 0.013889 7 H 0.012957 -0.009969 0.044220 -0.005659 0.010292 0.008478 8 H -0.016636 0.007492 0.019188 0.012848 -0.010945 0.001489 9 C -0.018700 -0.066471 -0.056891 -0.009511 0.009506 0.001473 10 H 0.003712 -0.032295 -0.024641 -0.003947 -0.000967 -0.000589 11 C 0.416039 0.470380 0.010321 -0.000652 0.005712 0.000419 12 H -0.002712 -0.018231 0.000707 -0.000297 0.000558 -0.000067 13 H 0.362147 -0.006137 0.001039 -0.000107 0.000812 -0.000108 14 H -0.006137 0.410087 0.002640 -0.000077 0.000181 0.000154 15 C 0.001039 0.002640 7.028392 0.388981 0.390340 0.559962 16 H -0.000107 -0.000077 0.388981 0.402743 -0.039018 -0.003285 17 H 0.000812 0.000181 0.390340 -0.039018 0.481715 -0.012665 18 H -0.000108 0.000154 0.559962 -0.003285 -0.012665 0.426540 19 O -0.002990 -0.000236 0.067208 -0.000040 0.043841 0.015398 20 O 0.010750 0.000109 0.025708 0.003328 -0.008450 0.002672 21 H -0.000730 -0.000030 -0.004266 0.000208 -0.001001 -0.000634 22 O -0.006220 -0.005172 -0.032584 0.003585 -0.038308 0.002911 23 O -0.002527 -0.016807 0.004236 0.001051 0.009380 -0.000684 19 20 21 22 23 1 H -0.003880 0.013999 0.004479 0.000962 -0.000002 2 C 0.028284 -0.043974 -0.011854 0.001717 0.000891 3 H -0.009747 -0.010296 0.000560 0.000318 0.000323 4 H -0.005770 0.001190 0.002068 -0.000502 -0.000033 5 C -0.572953 -0.043389 0.020033 -0.014820 0.008916 6 C 0.134841 -0.078929 0.010334 0.031610 -0.018685 7 H -0.015966 0.042426 -0.003980 0.003470 -0.005480 8 H 0.059735 -0.075051 0.008113 0.006341 -0.001999 9 C 0.034277 0.015910 -0.002026 0.033276 -0.138029 10 H 0.008223 0.000739 -0.001535 -0.003542 0.069049 11 C 0.002568 0.000620 -0.000225 -0.037898 0.005616 12 H 0.000553 -0.001347 0.000108 0.013545 0.008459 13 H -0.002990 0.010750 -0.000730 -0.006220 -0.002527 14 H -0.000236 0.000109 -0.000030 -0.005172 -0.016807 15 C 0.067208 0.025708 -0.004266 -0.032584 0.004236 16 H -0.000040 0.003328 0.000208 0.003585 0.001051 17 H 0.043841 -0.008450 -0.001001 -0.038308 0.009380 18 H 0.015398 0.002672 -0.000634 0.002911 -0.000684 19 O 9.030382 -0.206272 0.030181 0.000876 0.000482 20 O -0.206272 8.587387 0.092785 0.000618 -0.000381 21 H 0.030181 0.092785 0.740338 -0.000377 -0.000060 22 O 0.000876 0.000618 -0.000377 8.614086 -0.326667 23 O 0.000482 -0.000381 -0.000060 -0.326667 8.818531 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003109 -0.005387 0.000610 -0.002198 0.007225 -0.002659 2 C -0.005387 -0.005263 0.000025 0.005865 -0.007019 0.005274 3 H 0.000610 0.000025 0.000121 -0.000507 0.000561 0.000173 4 H -0.002198 0.005865 -0.000507 0.003125 -0.009244 0.002801 5 C 0.007225 -0.007019 0.000561 -0.009244 0.022848 -0.015872 6 C -0.002659 0.005274 0.000173 0.002801 -0.015872 0.045812 7 H -0.001364 -0.003701 -0.001054 0.000606 -0.004203 -0.007353 8 H 0.001286 0.003313 0.000311 -0.000403 0.003221 -0.001031 9 C -0.000397 0.005227 0.000026 0.000151 0.012444 -0.038889 10 H 0.000168 -0.001049 -0.000061 -0.000107 -0.003688 -0.000598 11 C -0.000101 0.000179 -0.000027 0.000016 -0.004481 0.006023 12 H 0.000018 0.000351 0.000019 0.000015 0.000707 0.001393 13 H 0.000046 -0.000357 0.000004 -0.000053 -0.002061 0.002373 14 H -0.000026 0.000157 -0.000005 0.000025 0.000774 -0.001866 15 C 0.000686 0.000395 0.000100 -0.001193 0.002171 0.000895 16 H -0.000241 0.002167 -0.000197 0.000468 -0.001772 -0.000816 17 H 0.000030 0.000921 0.000065 -0.000011 -0.000237 -0.001185 18 H 0.000086 -0.000765 0.000027 -0.000405 0.003184 -0.000651 19 O -0.001254 0.001362 -0.000135 0.001233 -0.003444 0.001781 20 O 0.000085 0.000893 0.000026 -0.000014 -0.000647 -0.000354 21 H 0.000260 -0.000683 -0.000004 -0.000200 0.001369 -0.000549 22 O 0.000273 -0.002122 -0.000021 -0.000085 -0.000377 0.010892 23 O -0.000052 -0.000049 0.000024 -0.000082 -0.002920 0.001208 7 8 9 10 11 12 1 H -0.001364 0.001286 -0.000397 0.000168 -0.000101 0.000018 2 C -0.003701 0.003313 0.005227 -0.001049 0.000179 0.000351 3 H -0.001054 0.000311 0.000026 -0.000061 -0.000027 0.000019 4 H 0.000606 -0.000403 0.000151 -0.000107 0.000016 0.000015 5 C -0.004203 0.003221 0.012444 -0.003688 -0.004481 0.000707 6 C -0.007353 -0.001031 -0.038889 -0.000598 0.006023 0.001393 7 H 0.008226 0.003211 -0.005941 -0.003712 0.010747 0.001241 8 H 0.003211 -0.007687 -0.004513 0.001728 0.002060 -0.000747 9 C -0.005941 -0.004513 0.058453 0.001084 -0.033478 0.002494 10 H -0.003712 0.001728 0.001084 -0.005268 0.008328 0.001198 11 C 0.010747 0.002060 -0.033478 0.008328 0.028925 -0.004032 12 H 0.001241 -0.000747 0.002494 0.001198 -0.004032 -0.001468 13 H -0.000148 0.001489 -0.011587 -0.002624 0.009259 0.001504 14 H 0.000685 -0.000509 0.006231 0.002986 -0.004422 -0.000662 15 C 0.002697 -0.001034 -0.010776 0.002887 0.001257 -0.000178 16 H 0.002507 -0.000247 -0.001839 0.000113 0.000300 0.000003 17 H 0.000494 0.000123 0.001534 -0.000634 0.000365 0.000028 18 H -0.000050 -0.000172 0.000070 0.000126 -0.000012 -0.000020 19 O 0.000209 0.000354 0.000935 -0.000944 0.000239 0.000046 20 O 0.000413 -0.000685 -0.000212 0.000012 0.000580 0.000005 21 H -0.000076 0.000196 -0.000257 0.000106 -0.000058 -0.000002 22 O -0.004089 -0.001320 0.017381 -0.004277 -0.013318 -0.001306 23 O -0.000032 0.000505 -0.003851 0.001107 0.000891 -0.000944 13 14 15 16 17 18 1 H 0.000046 -0.000026 0.000686 -0.000241 0.000030 0.000086 2 C -0.000357 0.000157 0.000395 0.002167 0.000921 -0.000765 3 H 0.000004 -0.000005 0.000100 -0.000197 0.000065 0.000027 4 H -0.000053 0.000025 -0.001193 0.000468 -0.000011 -0.000405 5 C -0.002061 0.000774 0.002171 -0.001772 -0.000237 0.003184 6 C 0.002373 -0.001866 0.000895 -0.000816 -0.001185 -0.000651 7 H -0.000148 0.000685 0.002697 0.002507 0.000494 -0.000050 8 H 0.001489 -0.000509 -0.001034 -0.000247 0.000123 -0.000172 9 C -0.011587 0.006231 -0.010776 -0.001839 0.001534 0.000070 10 H -0.002624 0.002986 0.002887 0.000113 -0.000634 0.000126 11 C 0.009259 -0.004422 0.001257 0.000300 0.000365 -0.000012 12 H 0.001504 -0.000662 -0.000178 0.000003 0.000028 -0.000020 13 H 0.000189 0.001785 0.000520 -0.000031 -0.000086 0.000048 14 H 0.001785 -0.005254 -0.000266 0.000078 0.000131 -0.000040 15 C 0.000520 -0.000266 0.000022 -0.001749 0.000335 -0.001222 16 H -0.000031 0.000078 -0.001749 0.004471 0.000325 -0.000901 17 H -0.000086 0.000131 0.000335 0.000325 0.002140 -0.000029 18 H 0.000048 -0.000040 -0.001222 -0.000901 -0.000029 0.001154 19 O -0.000055 0.000038 -0.001467 0.000287 -0.000168 -0.000232 20 O 0.000092 0.000028 -0.000216 0.000067 0.000122 -0.000092 21 H 0.000020 -0.000018 0.000075 -0.000026 -0.000014 0.000010 22 O 0.002344 -0.005058 0.000940 -0.003863 -0.005833 0.000167 23 O -0.000592 0.002254 0.003898 0.001849 0.002610 0.000115 19 20 21 22 23 1 H -0.001254 0.000085 0.000260 0.000273 -0.000052 2 C 0.001362 0.000893 -0.000683 -0.002122 -0.000049 3 H -0.000135 0.000026 -0.000004 -0.000021 0.000024 4 H 0.001233 -0.000014 -0.000200 -0.000085 -0.000082 5 C -0.003444 -0.000647 0.001369 -0.000377 -0.002920 6 C 0.001781 -0.000354 -0.000549 0.010892 0.001208 7 H 0.000209 0.000413 -0.000076 -0.004089 -0.000032 8 H 0.000354 -0.000685 0.000196 -0.001320 0.000505 9 C 0.000935 -0.000212 -0.000257 0.017381 -0.003851 10 H -0.000944 0.000012 0.000106 -0.004277 0.001107 11 C 0.000239 0.000580 -0.000058 -0.013318 0.000891 12 H 0.000046 0.000005 -0.000002 -0.001306 -0.000944 13 H -0.000055 0.000092 0.000020 0.002344 -0.000592 14 H 0.000038 0.000028 -0.000018 -0.005058 0.002254 15 C -0.001467 -0.000216 0.000075 0.000940 0.003898 16 H 0.000287 0.000067 -0.000026 -0.003863 0.001849 17 H -0.000168 0.000122 -0.000014 -0.005833 0.002610 18 H -0.000232 -0.000092 0.000010 0.000167 0.000115 19 O 0.002393 0.000176 -0.000660 0.000216 -0.000511 20 O 0.000176 -0.000286 0.000141 -0.000284 0.000160 21 H -0.000660 0.000141 0.000240 0.000070 -0.000005 22 O 0.000216 -0.000284 0.000070 0.469549 -0.169408 23 O -0.000511 0.000160 -0.000005 -0.169408 0.868732 Mulliken charges and spin densities: 1 2 1 H 0.267166 0.000203 2 C -1.614456 -0.000266 3 H 0.214166 0.000082 4 H 0.266222 -0.000198 5 C 2.291648 -0.001461 6 C -0.682024 0.006801 7 H 0.495420 -0.000687 8 H 0.348220 -0.000550 9 C 0.548529 -0.005709 10 H 0.276837 -0.003118 11 C -1.205638 0.009240 12 H 0.242111 -0.000338 13 H 0.257202 0.002080 14 H 0.280864 -0.002952 15 C -1.283220 -0.001224 16 H 0.308949 0.000953 17 H 0.300057 0.001025 18 H 0.202390 0.000395 19 O -0.638997 0.000397 20 O -0.330151 0.000012 21 H 0.117512 -0.000066 22 O -0.247226 0.290471 23 O -0.415581 0.704909 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.866901 -0.000179 5 C 2.291648 -0.001461 6 C 0.161616 0.005564 9 C 0.825366 -0.008827 11 C -0.425461 0.008030 15 C -0.471825 0.001149 19 O -0.638997 0.000397 20 O -0.212639 -0.000054 22 O -0.247226 0.290471 23 O -0.415581 0.704909 Electronic spatial extent (au): = 1696.0420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1959 Y= 1.0648 Z= 1.7264 Tot= 3.7853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5585 YY= -60.9195 ZZ= -62.1667 XY= 3.9182 XZ= 1.5918 YZ= -0.1264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0103 YY= 0.6287 ZZ= -0.6185 XY= 3.9182 XZ= 1.5918 YZ= -0.1264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.7465 YYY= 2.2468 ZZZ= -4.2519 XYY= -5.9056 XXY= 24.3192 XXZ= -3.7373 XZZ= 1.2918 YZZ= -0.4390 YYZ= -2.1898 XYZ= 1.3293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1268.1203 YYYY= -544.8042 ZZZZ= -280.3711 XXXY= -31.9095 XXXZ= 55.0354 YYYX= -26.5475 YYYZ= -4.7752 ZZZX= 8.6369 ZZZY= -6.4343 XXYY= -297.4571 XXZZ= -264.1892 YYZZ= -135.6921 XXYZ= -16.5799 YYXZ= 7.6785 ZZXY= -10.8912 N-N= 6.044606603020D+02 E-N=-2.466895243268D+03 KE= 5.340874350197D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00717 -0.00256 -0.00239 2 C(13) -0.00004 -0.05033 -0.01796 -0.01679 3 H(1) 0.00000 0.00641 0.00229 0.00214 4 H(1) 0.00000 0.01016 0.00363 0.00339 5 C(13) -0.00031 -0.35138 -0.12538 -0.11721 6 C(13) 0.00036 0.40605 0.14489 0.13544 7 H(1) -0.00022 -0.96698 -0.34504 -0.32255 8 H(1) -0.00030 -1.32745 -0.47367 -0.44279 9 C(13) -0.01032 -11.60482 -4.14089 -3.87095 10 H(1) 0.00287 12.83544 4.58000 4.28144 11 C(13) 0.00619 6.96418 2.48499 2.32300 12 H(1) -0.00020 -0.87608 -0.31261 -0.29223 13 H(1) -0.00004 -0.17187 -0.06133 -0.05733 14 H(1) -0.00030 -1.33727 -0.47717 -0.44606 15 C(13) 0.00024 0.27371 0.09767 0.09130 16 H(1) 0.00012 0.52207 0.18629 0.17414 17 H(1) 0.00011 0.47996 0.17126 0.16010 18 H(1) 0.00021 0.92218 0.32906 0.30761 19 O(17) 0.00036 -0.21546 -0.07688 -0.07187 20 O(17) -0.00001 0.00395 0.00141 0.00132 21 H(1) 0.00000 0.00431 0.00154 0.00144 22 O(17) 0.04084 -24.75649 -8.83373 -8.25788 23 O(17) 0.03956 -23.98035 -8.55679 -7.99898 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001254 -0.000677 -0.000577 2 Atom 0.001924 -0.001067 -0.000857 3 Atom 0.001499 -0.001038 -0.000462 4 Atom 0.001406 -0.000729 -0.000677 5 Atom 0.005094 -0.002558 -0.002536 6 Atom 0.005404 -0.002961 -0.002443 7 Atom 0.003417 -0.004506 0.001089 8 Atom 0.001833 -0.000192 -0.001642 9 Atom 0.002482 0.008463 -0.010945 10 Atom 0.004121 0.002398 -0.006519 11 Atom -0.003145 0.019170 -0.016025 12 Atom -0.004989 0.004115 0.000874 13 Atom -0.001649 0.005395 -0.003746 14 Atom -0.006294 0.013710 -0.007417 15 Atom 0.006123 -0.002712 -0.003411 16 Atom 0.003986 -0.000987 -0.002999 17 Atom 0.008040 -0.004345 -0.003694 18 Atom 0.002567 -0.001056 -0.001511 19 Atom 0.004947 -0.002348 -0.002599 20 Atom 0.001493 -0.000444 -0.001049 21 Atom 0.000998 -0.000339 -0.000659 22 Atom 0.201105 -0.150125 -0.050980 23 Atom 0.349736 -0.272275 -0.077461 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000526 -0.000665 0.000171 2 Atom -0.000224 -0.000767 0.000081 3 Atom 0.000172 -0.001211 -0.000062 4 Atom 0.000043 -0.000321 -0.000001 5 Atom -0.001168 -0.000880 0.000057 6 Atom -0.004774 -0.005476 0.002054 7 Atom -0.002139 -0.007137 0.002219 8 Atom -0.003119 -0.001907 0.001393 9 Atom -0.011655 -0.002619 0.000630 10 Atom -0.012948 0.005225 -0.006650 11 Atom 0.013753 -0.001067 0.003691 12 Atom -0.000217 0.000324 0.006729 13 Atom -0.002964 -0.000106 0.000569 14 Atom 0.001726 -0.001552 0.002639 15 Atom 0.002863 0.000910 0.000171 16 Atom 0.004474 -0.001918 -0.001078 17 Atom 0.005236 0.004633 0.002118 18 Atom 0.001517 0.000495 0.000220 19 Atom -0.000675 0.001281 -0.000179 20 Atom -0.001385 0.000286 -0.000211 21 Atom -0.000757 0.000203 -0.000090 22 Atom 0.790828 0.930626 0.717613 23 Atom 1.499576 1.641220 1.301673 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.433 -0.154 -0.144 0.2162 0.9715 -0.0973 1 H(1) Bbb -0.0008 -0.423 -0.151 -0.141 0.3146 0.0250 0.9489 Bcc 0.0016 0.856 0.305 0.285 0.9243 -0.2357 -0.3002 Baa -0.0011 -0.147 -0.053 -0.049 -0.0579 0.8740 -0.4824 2 C(13) Bbb -0.0010 -0.140 -0.050 -0.047 0.2534 0.4803 0.8397 Bcc 0.0021 0.287 0.102 0.096 0.9656 -0.0737 -0.2493 Baa -0.0011 -0.567 -0.202 -0.189 -0.3059 0.7874 -0.5352 3 H(1) Bbb -0.0010 -0.547 -0.195 -0.183 0.3071 0.6137 0.7273 Bcc 0.0021 1.114 0.398 0.372 0.9012 0.0581 -0.4296 Baa -0.0007 -0.391 -0.140 -0.131 -0.0934 0.8564 -0.5078 4 H(1) Bbb -0.0007 -0.385 -0.137 -0.128 0.1174 0.5159 0.8485 Bcc 0.0015 0.776 0.277 0.259 0.9887 0.0196 -0.1487 Baa -0.0028 -0.372 -0.133 -0.124 0.1807 0.8661 0.4660 5 C(13) Bbb -0.0026 -0.348 -0.124 -0.116 0.0279 -0.4781 0.8778 Bcc 0.0054 0.720 0.257 0.240 0.9831 -0.1457 -0.1106 Baa -0.0055 -0.735 -0.262 -0.245 0.5549 0.5259 0.6446 6 C(13) Bbb -0.0048 -0.640 -0.228 -0.214 0.0158 0.7680 -0.6402 Bcc 0.0103 1.376 0.491 0.459 0.8317 -0.3655 -0.4179 Baa -0.0054 -2.867 -1.023 -0.956 -0.2669 0.7821 -0.5631 7 H(1) Bbb -0.0048 -2.536 -0.905 -0.846 0.6138 0.5884 0.5263 Bcc 0.0101 5.403 1.928 1.802 0.7430 -0.2052 -0.6371 Baa -0.0025 -1.328 -0.474 -0.443 0.1732 -0.3279 0.9287 8 H(1) Bbb -0.0025 -1.311 -0.468 -0.437 0.6248 0.7655 0.1538 Bcc 0.0049 2.639 0.942 0.880 0.7614 -0.5536 -0.3374 Baa -0.0117 -1.564 -0.558 -0.522 0.2893 0.1379 0.9473 9 C(13) Bbb -0.0060 -0.806 -0.288 -0.269 0.7333 0.6042 -0.3119 Bcc 0.0177 2.370 0.846 0.790 -0.6153 0.7848 0.0736 Baa -0.0107 -5.727 -2.044 -1.910 0.3882 0.6913 0.6094 10 H(1) Bbb -0.0082 -4.400 -1.570 -1.468 -0.6175 -0.2957 0.7289 Bcc 0.0190 10.128 3.614 3.378 0.6841 -0.6593 0.3121 Baa -0.0171 -2.294 -0.819 -0.765 0.2664 -0.1970 0.9435 11 C(13) Bbb -0.0088 -1.184 -0.422 -0.395 0.8653 -0.3824 -0.3242 Bcc 0.0259 3.478 1.241 1.160 0.4246 0.9028 0.0686 Baa -0.0052 -2.768 -0.988 -0.923 0.8903 0.2804 -0.3589 12 H(1) Bbb -0.0042 -2.256 -0.805 -0.753 0.4554 -0.5517 0.6987 Bcc 0.0094 5.024 1.793 1.676 0.0021 0.7855 0.6188 Baa -0.0038 -2.020 -0.721 -0.674 -0.0656 -0.0829 0.9944 13 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 0.9375 0.3361 0.0899 Bcc 0.0065 3.473 1.239 1.158 -0.3417 0.9382 0.0556 Baa -0.0089 -4.772 -1.703 -1.592 0.5658 -0.1378 0.8129 14 H(1) Bbb -0.0052 -2.778 -0.991 -0.926 0.8211 0.0047 -0.5707 Bcc 0.0141 7.550 2.694 2.518 0.0748 0.9904 0.1158 Baa -0.0036 -0.486 -0.174 -0.162 -0.2794 0.7682 0.5760 15 C(13) Bbb -0.0034 -0.460 -0.164 -0.153 0.0949 -0.5749 0.8127 Bcc 0.0071 0.946 0.338 0.316 0.9555 0.2818 0.0877 Baa -0.0036 -1.937 -0.691 -0.646 -0.5370 0.8013 -0.2635 16 H(1) Bbb -0.0035 -1.850 -0.660 -0.617 0.0402 0.3363 0.9409 Bcc 0.0071 3.787 1.351 1.263 0.8426 0.4947 -0.2128 Baa -0.0064 -3.415 -1.219 -1.139 -0.2268 0.9167 -0.3290 17 H(1) Bbb -0.0052 -2.795 -0.997 -0.932 -0.3979 0.2212 0.8904 Bcc 0.0116 6.210 2.216 2.072 0.8890 0.3329 0.3146 Baa -0.0016 -0.870 -0.310 -0.290 -0.2293 0.8105 -0.5390 18 H(1) Bbb -0.0015 -0.827 -0.295 -0.276 -0.2761 0.4768 0.8345 Bcc 0.0032 1.697 0.606 0.566 0.9334 0.3402 0.1144 Baa -0.0028 0.204 0.073 0.068 -0.1472 0.1592 0.9762 19 O(17) Bbb -0.0024 0.174 0.062 0.058 0.1152 0.9830 -0.1430 Bcc 0.0052 -0.378 -0.135 -0.126 0.9824 -0.0914 0.1630 Baa -0.0012 0.086 0.031 0.029 0.3714 0.8130 0.4485 20 O(17) Bbb -0.0011 0.077 0.027 0.026 -0.2928 -0.3558 0.8875 Bcc 0.0023 -0.163 -0.058 -0.054 0.8811 -0.4609 0.1059 Baa -0.0007 -0.365 -0.130 -0.122 -0.2656 -0.3492 0.8986 21 H(1) Bbb -0.0007 -0.363 -0.129 -0.121 0.3291 0.8433 0.4250 Bcc 0.0014 0.728 0.260 0.243 0.9062 -0.4086 0.1090 Baa -0.8677 62.784 22.403 20.942 -0.5691 -0.1760 0.8032 22 O(17) Bbb -0.7805 56.476 20.152 18.838 -0.5102 0.8416 -0.1771 Bcc 1.6482 -119.260 -42.555 -39.781 0.6448 0.5106 0.5688 Baa -1.5212 110.073 39.277 36.717 0.7297 -0.1923 -0.6561 23 O(17) Bbb -1.4760 106.802 38.110 35.625 -0.2323 0.8328 -0.5025 Bcc 2.9972 -216.875 -77.386 -72.342 0.6431 0.5191 0.5630 --------------------------------------------------------------------------------- 1\1\GINC-NODE223\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.693963 686,0.5231603955,1.4036427402\C,-2.4127895753,-0.4728725856,1.06417568 06\H,-2.193646777,-1.0796972725,1.9425638829\H,-3.2575546691,-0.922195 4037,0.5414916656\C,-1.1953673944,-0.4200794984,0.1498176699\C,-0.0418 661646,0.3056907374,0.8519497124\H,0.188447941,-0.2094090682,1.7872973 497\H,-0.3888543119,1.3027334981,1.1208322158\C,1.2364428818,0.4488598 058,0.0458610876\H,1.027112359,0.4883522671,-1.0224410336\C,2.08746587 78,1.626005494,0.4703293087\H,2.2843045964,1.5946193053,1.5426575755\H ,1.5628617293,2.5524514006,0.2393744081\H,3.0346455284,1.6197184222,-0 .0656242139\C,-0.8211680955,-1.8153866986,-0.33162328\H,-0.4705974309, -2.4129368259,0.5084303851\H,-0.0291764475,-1.7790791503,-1.0767479944 \H,-1.6887249173,-2.3038833079,-0.7735335164\O,-1.5155793494,0.2492954 651,-1.0835087239\O,-1.8843647725,1.6010284245,-0.8212871041\H,-2.8283 95653,1.5791114397,-1.003723022\O,1.996145891,-0.7847066676,0.26443938 69\O,2.9289304396,-0.9517771763,-0.6242131808\\Version=EM64L-G09RevD.0 1\State=2-A\HF=-537.1866634\S2=0.754638\S2-1=0.\S2A=0.750014\RMSD=3.07 9e-09\RMSF=2.083e-05\Dipole=-1.259741,0.4425332,0.6596006\Quadrupole=0 .0456967,0.3828648,-0.4285615,2.9299286,1.1632293,-0.0810111\PG=C01 [X (C6H13O4)]\\@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 3 days 19 hours 37 minutes 11.4 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 10:30:40 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: "24-hp-avtz-r21.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.693963686,0.5231603955,1.4036427402 C,0,-2.4127895753,-0.4728725856,1.0641756806 H,0,-2.193646777,-1.0796972725,1.9425638829 H,0,-3.2575546691,-0.9221954037,0.5414916656 C,0,-1.1953673944,-0.4200794984,0.1498176699 C,0,-0.0418661646,0.3056907374,0.8519497124 H,0,0.188447941,-0.2094090682,1.7872973497 H,0,-0.3888543119,1.3027334981,1.1208322158 C,0,1.2364428818,0.4488598058,0.0458610876 H,0,1.027112359,0.4883522671,-1.0224410336 C,0,2.0874658778,1.626005494,0.4703293087 H,0,2.2843045964,1.5946193053,1.5426575755 H,0,1.5628617293,2.5524514006,0.2393744081 H,0,3.0346455284,1.6197184222,-0.0656242139 C,0,-0.8211680955,-1.8153866986,-0.33162328 H,0,-0.4705974309,-2.4129368259,0.5084303851 H,0,-0.0291764475,-1.7790791503,-1.0767479944 H,0,-1.6887249173,-2.3038833079,-0.7735335164 O,0,-1.5155793494,0.2492954651,-1.0835087239 O,0,-1.8843647725,1.6010284245,-0.8212871041 H,0,-2.828395653,1.5791114397,-1.003723022 O,0,1.996145891,-0.7847066676,0.2644393869 O,0,2.9289304396,-0.9517771763,-0.6242131808 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5235 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5331 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5227 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4393 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0924 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.518 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5133 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.4651 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0889 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.088 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4255 calculate D2E/DX2 analytically ! ! R21 R(20,21) 0.9617 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.2991 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0516 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0419 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.2017 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2226 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.0192 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2254 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.047 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.7556 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.6473 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.1849 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.8566 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.1163 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.1211 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.8582 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.7886 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.7015 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.7607 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.238 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.2454 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 113.452 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 106.1419 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.7898 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 106.0497 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 108.7525 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.7857 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.3435 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.2922 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.6509 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 109.0828 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.6391 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.7583 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.3973 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.0886 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.1981 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.8625 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4742 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 109.9338 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 101.3874 calculate D2E/DX2 analytically ! ! A39 A(9,22,23) 112.2429 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.757 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.3363 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -66.8367 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.9179 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.9888 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 173.4884 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.812 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.2813 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.2183 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 57.7173 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -57.8305 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -179.2197 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -66.8006 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 177.6516 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 56.2624 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 179.7811 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 64.2332 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -57.1559 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -66.95 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 173.2381 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 52.8611 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.1819 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -62.63 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.993 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 175.2079 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 55.396 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -64.981 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 62.6246 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -59.0813 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -179.4559 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 28.9676 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 154.6842 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) -85.951 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 152.2199 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -82.0635 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) 37.3013 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -92.2179 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 33.4986 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) 152.8634 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 53.1772 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -66.5441 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 174.0534 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 179.1361 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 59.4148 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -59.9877 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -64.6834 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) 175.5954 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) 56.1928 calculate D2E/DX2 analytically ! ! D49 D(6,9,22,23) 163.0575 calculate D2E/DX2 analytically ! ! D50 D(10,9,22,23) 44.6461 calculate D2E/DX2 analytically ! ! D51 D(11,9,22,23) -74.5442 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) -109.1951 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.693964 0.523160 1.403643 2 6 0 -2.412790 -0.472873 1.064176 3 1 0 -2.193647 -1.079697 1.942564 4 1 0 -3.257555 -0.922195 0.541492 5 6 0 -1.195367 -0.420079 0.149818 6 6 0 -0.041866 0.305691 0.851950 7 1 0 0.188448 -0.209409 1.787297 8 1 0 -0.388854 1.302733 1.120832 9 6 0 1.236443 0.448860 0.045861 10 1 0 1.027112 0.488352 -1.022441 11 6 0 2.087466 1.626005 0.470329 12 1 0 2.284305 1.594619 1.542658 13 1 0 1.562862 2.552451 0.239374 14 1 0 3.034646 1.619718 -0.065624 15 6 0 -0.821168 -1.815387 -0.331623 16 1 0 -0.470597 -2.412937 0.508430 17 1 0 -0.029176 -1.779079 -1.076748 18 1 0 -1.688725 -2.303883 -0.773534 19 8 0 -1.515579 0.249295 -1.083509 20 8 0 -1.884365 1.601028 -0.821287 21 1 0 -2.828396 1.579111 -1.003723 22 8 0 1.996146 -0.784707 0.264439 23 8 0 2.928930 -0.951777 -0.624213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089210 0.000000 3 H 1.763492 1.089874 0.000000 4 H 1.774822 1.090283 1.766270 0.000000 5 C 2.169693 1.523468 2.155365 2.158274 0.000000 6 C 2.717587 2.504492 2.781888 3.456116 1.533068 7 H 2.998691 2.712702 2.540843 3.732965 2.154221 8 H 2.449744 2.693010 3.099757 3.676328 2.135747 9 C 4.158989 3.899161 4.207075 4.724559 2.584485 10 H 4.442241 4.136526 4.650088 4.774296 2.671864 11 C 4.994938 5.001024 5.274109 5.921793 3.881518 12 H 5.094164 5.154237 5.231056 6.168379 4.255248 13 H 4.857376 5.063466 5.495882 5.949862 4.056080 14 H 6.014827 5.943899 6.217291 6.813347 4.701085 15 C 3.462270 2.506762 2.756241 2.737901 1.522725 16 H 3.790175 2.800859 2.608288 3.160781 2.150668 17 H 4.307405 3.459963 3.780253 3.711519 2.170563 18 H 3.707125 2.693333 3.021715 2.469733 2.155156 19 O 2.765775 2.437019 3.373887 2.654712 1.439338 20 O 2.601454 2.852239 3.862747 3.179540 2.345770 21 H 2.632207 2.942715 4.019052 2.971263 2.827402 22 O 5.000543 4.491718 4.522995 5.262797 3.214319 23 O 6.156669 5.622631 5.731100 6.295422 4.229853 6 7 8 9 10 6 C 0.000000 7 H 1.092359 0.000000 8 H 1.089400 1.750437 0.000000 9 C 1.518009 2.136402 2.127500 0.000000 10 H 2.165507 3.014110 2.694772 1.089334 0.000000 11 C 2.534348 2.951173 2.580663 1.513303 2.155683 12 H 2.747633 2.776145 2.721932 2.156659 3.063346 13 H 2.828133 3.451514 2.479508 2.137544 2.477844 14 H 3.468939 3.857443 3.637102 2.148691 2.495131 15 C 2.550907 2.843996 3.466871 3.082705 3.033246 16 H 2.773581 2.631611 3.766686 3.364199 3.606131 17 H 2.840123 3.273222 3.802144 2.797455 2.501987 18 H 3.487724 3.803742 4.276210 4.099464 3.903115 19 O 2.433313 3.369814 2.690420 2.981431 2.554635 20 O 2.805784 3.791959 2.469283 3.437860 3.123333 21 H 3.581881 4.482181 3.246765 4.347644 4.006875 22 O 2.384875 2.432660 3.283145 1.465132 2.053233 23 O 3.547663 3.725149 4.374437 2.296802 2.418568 11 12 13 14 15 11 C 0.000000 12 H 1.090696 0.000000 13 H 1.089427 1.771008 0.000000 14 H 1.088318 1.774884 1.768944 0.000000 15 C 4.576730 4.978457 5.008757 5.170880 0.000000 16 H 4.781024 4.971883 5.372376 5.373879 1.088878 17 H 4.297467 4.857502 4.798846 4.686278 1.088016 18 H 5.590245 6.028933 5.931508 6.181101 1.089297 19 O 4.158326 4.811004 4.065876 4.859907 2.304442 20 O 4.176642 4.792294 3.730091 4.976750 3.611378 21 H 5.132321 5.711742 4.666457 5.937755 4.000412 22 O 2.421211 2.716260 3.365262 2.639826 3.058570 23 O 2.924218 3.405144 3.858956 2.633588 3.859361 16 17 18 19 20 16 H 0.000000 17 H 1.763354 0.000000 18 H 1.771767 1.766765 0.000000 19 O 3.273185 2.514705 2.577748 0.000000 20 O 4.458565 3.864209 3.910101 1.425463 0.000000 21 H 4.876707 4.372460 4.053330 1.870364 0.961747 22 O 2.965719 2.624784 4.118684 3.901069 4.682830 23 O 3.869710 3.104773 4.813858 4.626791 5.451923 21 22 23 21 H 0.000000 22 O 5.520152 0.000000 23 O 6.300494 1.299116 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 -2.681420 0.474174 1.435417 2 6 0 -2.390516 -0.514851 1.083873 3 1 0 -2.151626 -1.125862 1.954173 4 1 0 -3.235424 -0.971765 0.568047 5 6 0 -1.185713 -0.436991 0.154711 6 6 0 -0.033753 0.299227 0.848447 7 1 0 0.215732 -0.220392 1.776348 8 1 0 -0.391373 1.288917 1.130253 9 6 0 1.232025 0.467408 0.027550 10 1 0 1.008561 0.512904 -1.037645 11 6 0 2.071631 1.652962 0.451354 12 1 0 2.282542 1.615358 1.520803 13 1 0 1.531058 2.573739 0.235017 14 1 0 3.011899 1.664706 -0.096545 15 6 0 -0.797954 -1.822712 -0.343398 16 1 0 -0.428281 -2.422252 0.486993 17 1 0 -0.016115 -1.768832 -1.098119 18 1 0 -1.664066 -2.319801 -0.778510 19 8 0 -1.531061 0.238109 -1.068672 20 8 0 -1.915583 1.582185 -0.790199 21 1 0 -2.861456 1.548336 -0.960888 22 8 0 2.011846 -0.756989 0.225904 23 8 0 2.935504 -0.903241 -0.675854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9603209 0.8505582 0.7307702 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 604.4765213484 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 = 604.4606603020 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186663356 A.U. after 1 cycles NFock= 1 Conv=0.95D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.13925832D+03 **** Warning!!: The largest beta MO coefficient is 0.13857892D+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= 6.98D+01 1.43D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.64D+00 3.59D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 4.36D-01 1.23D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.32D-03 7.73D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.15D-04 1.17D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.24D-06 1.25D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.23D-08 7.56D-06. 43 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.24D-10 8.55D-07. 3 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.17D-12 8.54D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.38D-14 7.02D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 5.54D-15 5.12D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 2.89D-15 4.88D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 2.52D-15 5.21D-09. 3 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 1.53D-15 3.33D-09. 2 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 1.22D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 546 with 72 vectors. Isotropic polarizability for W= 0.000000 94.60 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 -- -19.36695 -19.31726 -19.31653 -19.31566 -10.35943 Alpha occ. eigenvalues -- -10.35158 -10.29548 -10.28532 -10.28502 -10.28191 Alpha occ. eigenvalues -- -1.30224 -1.24154 -1.03134 -0.98740 -0.89532 Alpha occ. eigenvalues -- -0.86053 -0.80264 -0.80202 -0.70649 -0.67512 Alpha occ. eigenvalues -- -0.63132 -0.61757 -0.59673 -0.58354 -0.56639 Alpha occ. eigenvalues -- -0.55967 -0.54158 -0.51236 -0.50213 -0.48942 Alpha occ. eigenvalues -- -0.48401 -0.47991 -0.47223 -0.46657 -0.44634 Alpha occ. eigenvalues -- -0.43396 -0.42384 -0.39252 -0.36273 -0.36113 Alpha occ. eigenvalues -- -0.35745 Alpha virt. eigenvalues -- 0.02490 0.03497 0.03639 0.04023 0.05263 Alpha virt. eigenvalues -- 0.05498 0.05530 0.05903 0.06362 0.07511 Alpha virt. eigenvalues -- 0.07777 0.08210 0.08602 0.09389 0.10204 Alpha virt. eigenvalues -- 0.10909 0.11019 0.11883 0.12443 0.12668 Alpha virt. eigenvalues -- 0.13023 0.13253 0.13696 0.13855 0.13988 Alpha virt. eigenvalues -- 0.14346 0.14678 0.14882 0.15525 0.15830 Alpha virt. eigenvalues -- 0.16732 0.16981 0.17645 0.18132 0.18519 Alpha virt. eigenvalues -- 0.18568 0.19745 0.19974 0.20476 0.20591 Alpha virt. eigenvalues -- 0.20986 0.21958 0.22468 0.22922 0.23302 Alpha virt. eigenvalues -- 0.23388 0.24109 0.24284 0.24832 0.25245 Alpha virt. eigenvalues -- 0.25301 0.25669 0.26539 0.27140 0.27641 Alpha virt. eigenvalues -- 0.28067 0.28177 0.28961 0.29234 0.29608 Alpha virt. eigenvalues -- 0.30098 0.30975 0.31385 0.32239 0.32711 Alpha virt. eigenvalues -- 0.33072 0.33108 0.33814 0.34198 0.34555 Alpha virt. eigenvalues -- 0.34990 0.35529 0.35974 0.36165 0.36530 Alpha virt. eigenvalues -- 0.37231 0.37378 0.38129 0.38255 0.38504 Alpha virt. eigenvalues -- 0.39133 0.39670 0.40330 0.40376 0.40584 Alpha virt. eigenvalues -- 0.41125 0.41342 0.41718 0.42238 0.42559 Alpha virt. eigenvalues -- 0.42708 0.43267 0.43553 0.44555 0.44775 Alpha virt. eigenvalues -- 0.45424 0.45635 0.46597 0.46887 0.47454 Alpha virt. eigenvalues -- 0.47889 0.48168 0.48640 0.49105 0.49607 Alpha virt. eigenvalues -- 0.49946 0.50048 0.50499 0.50615 0.51431 Alpha virt. eigenvalues -- 0.51681 0.52328 0.52701 0.52956 0.53365 Alpha virt. eigenvalues -- 0.54085 0.54556 0.55380 0.55977 0.56432 Alpha virt. eigenvalues -- 0.56805 0.57001 0.57501 0.58077 0.58828 Alpha virt. eigenvalues -- 0.59992 0.60722 0.61086 0.61666 0.61791 Alpha virt. eigenvalues -- 0.62266 0.63116 0.63707 0.63871 0.64678 Alpha virt. eigenvalues -- 0.65100 0.65592 0.66525 0.67249 0.67937 Alpha virt. eigenvalues -- 0.68495 0.69186 0.70612 0.70858 0.71363 Alpha virt. eigenvalues -- 0.72231 0.73374 0.73978 0.74369 0.74637 Alpha virt. eigenvalues -- 0.75491 0.75951 0.76448 0.76621 0.77458 Alpha virt. eigenvalues -- 0.78431 0.79077 0.79396 0.79895 0.80519 Alpha virt. eigenvalues -- 0.80985 0.81254 0.82000 0.82464 0.82973 Alpha virt. eigenvalues -- 0.83682 0.84192 0.84464 0.85288 0.85648 Alpha virt. eigenvalues -- 0.85925 0.86230 0.88236 0.88607 0.88757 Alpha virt. eigenvalues -- 0.88893 0.89809 0.90520 0.90877 0.91551 Alpha virt. eigenvalues -- 0.91804 0.92281 0.92664 0.93197 0.93983 Alpha virt. eigenvalues -- 0.94283 0.94587 0.95693 0.96033 0.96829 Alpha virt. eigenvalues -- 0.97025 0.98231 0.98567 0.99018 0.99228 Alpha virt. eigenvalues -- 0.99631 1.00214 1.01102 1.01377 1.02087 Alpha virt. eigenvalues -- 1.03789 1.04119 1.04244 1.05095 1.05955 Alpha virt. eigenvalues -- 1.06411 1.06953 1.07284 1.07730 1.08421 Alpha virt. eigenvalues -- 1.08843 1.08955 1.09839 1.10329 1.10817 Alpha virt. eigenvalues -- 1.11417 1.12147 1.12858 1.13480 1.14438 Alpha virt. eigenvalues -- 1.15102 1.15538 1.15633 1.16694 1.17605 Alpha virt. eigenvalues -- 1.18513 1.19252 1.19615 1.20227 1.20733 Alpha virt. eigenvalues -- 1.21572 1.21990 1.23003 1.23637 1.24397 Alpha virt. eigenvalues -- 1.24730 1.25489 1.26817 1.27479 1.28479 Alpha virt. eigenvalues -- 1.28988 1.29692 1.30218 1.31198 1.31824 Alpha virt. eigenvalues -- 1.33062 1.33504 1.33723 1.34096 1.34826 Alpha virt. eigenvalues -- 1.35558 1.36688 1.37729 1.38319 1.38881 Alpha virt. eigenvalues -- 1.39225 1.40402 1.40879 1.42082 1.42853 Alpha virt. eigenvalues -- 1.43683 1.44430 1.44920 1.45047 1.45424 Alpha virt. eigenvalues -- 1.46810 1.47295 1.48125 1.48432 1.49354 Alpha virt. eigenvalues -- 1.49786 1.50741 1.51271 1.52494 1.53416 Alpha virt. eigenvalues -- 1.53750 1.54402 1.55122 1.56055 1.56246 Alpha virt. eigenvalues -- 1.57198 1.57968 1.58190 1.58486 1.58637 Alpha virt. eigenvalues -- 1.59228 1.59947 1.60624 1.61108 1.61348 Alpha virt. eigenvalues -- 1.62340 1.62559 1.63391 1.64521 1.64997 Alpha virt. eigenvalues -- 1.65887 1.66276 1.66497 1.67409 1.68851 Alpha virt. eigenvalues -- 1.69323 1.70213 1.70746 1.71706 1.71917 Alpha virt. eigenvalues -- 1.72800 1.73281 1.74108 1.74638 1.75138 Alpha virt. eigenvalues -- 1.75764 1.76106 1.77017 1.77916 1.78451 Alpha virt. eigenvalues -- 1.79592 1.80313 1.80779 1.82030 1.82191 Alpha virt. eigenvalues -- 1.82501 1.84038 1.84698 1.85755 1.86571 Alpha virt. eigenvalues -- 1.87492 1.88220 1.89282 1.89624 1.90109 Alpha virt. eigenvalues -- 1.91125 1.91716 1.93381 1.93956 1.95203 Alpha virt. eigenvalues -- 1.96173 1.97018 1.97573 1.98890 1.99235 Alpha virt. eigenvalues -- 1.99442 1.99711 2.00862 2.01733 2.02448 Alpha virt. eigenvalues -- 2.05399 2.05973 2.06649 2.07223 2.07445 Alpha virt. eigenvalues -- 2.08431 2.09945 2.10105 2.10440 2.11214 Alpha virt. eigenvalues -- 2.12792 2.13921 2.14293 2.14843 2.15684 Alpha virt. eigenvalues -- 2.15795 2.17125 2.17276 2.18399 2.20252 Alpha virt. eigenvalues -- 2.20612 2.21787 2.22660 2.24200 2.24730 Alpha virt. eigenvalues -- 2.25175 2.26242 2.26354 2.28250 2.28649 Alpha virt. eigenvalues -- 2.29289 2.30825 2.32094 2.33046 2.34160 Alpha virt. eigenvalues -- 2.35112 2.35999 2.36672 2.38830 2.39180 Alpha virt. eigenvalues -- 2.39421 2.40397 2.41306 2.42221 2.44741 Alpha virt. eigenvalues -- 2.45593 2.46881 2.47966 2.49399 2.50443 Alpha virt. eigenvalues -- 2.50904 2.51757 2.54561 2.55594 2.56384 Alpha virt. eigenvalues -- 2.57759 2.58883 2.59263 2.60922 2.63523 Alpha virt. eigenvalues -- 2.66191 2.67689 2.69824 2.70373 2.73102 Alpha virt. eigenvalues -- 2.73927 2.74888 2.75632 2.76758 2.78867 Alpha virt. eigenvalues -- 2.79100 2.83524 2.84866 2.86880 2.88110 Alpha virt. eigenvalues -- 2.89281 2.90439 2.92291 2.94784 2.98284 Alpha virt. eigenvalues -- 2.98329 3.00380 3.02523 3.03883 3.06729 Alpha virt. eigenvalues -- 3.08491 3.09505 3.12490 3.13044 3.16067 Alpha virt. eigenvalues -- 3.17912 3.18153 3.20847 3.22484 3.24857 Alpha virt. eigenvalues -- 3.25392 3.26025 3.28209 3.29531 3.31095 Alpha virt. eigenvalues -- 3.32064 3.35008 3.36541 3.37236 3.38126 Alpha virt. eigenvalues -- 3.38923 3.40957 3.42085 3.44404 3.44591 Alpha virt. eigenvalues -- 3.45076 3.46028 3.48064 3.48776 3.49640 Alpha virt. eigenvalues -- 3.51029 3.51671 3.52564 3.52879 3.54679 Alpha virt. eigenvalues -- 3.55675 3.57723 3.58117 3.59277 3.60333 Alpha virt. eigenvalues -- 3.61605 3.61775 3.62967 3.63998 3.64936 Alpha virt. eigenvalues -- 3.66867 3.67214 3.68314 3.69659 3.70636 Alpha virt. eigenvalues -- 3.71621 3.72804 3.74331 3.74500 3.76322 Alpha virt. eigenvalues -- 3.77120 3.77941 3.78525 3.78752 3.79994 Alpha virt. eigenvalues -- 3.82309 3.82687 3.84367 3.85848 3.87245 Alpha virt. eigenvalues -- 3.88399 3.89320 3.89717 3.90293 3.93337 Alpha virt. eigenvalues -- 3.93549 3.94626 3.95718 3.96081 3.96998 Alpha virt. eigenvalues -- 3.99366 4.00120 4.01649 4.01879 4.02426 Alpha virt. eigenvalues -- 4.03539 4.05396 4.06318 4.06623 4.08026 Alpha virt. eigenvalues -- 4.08631 4.10863 4.11725 4.12713 4.13696 Alpha virt. eigenvalues -- 4.14264 4.16852 4.17997 4.20551 4.21347 Alpha virt. eigenvalues -- 4.21757 4.21853 4.23725 4.24330 4.25740 Alpha virt. eigenvalues -- 4.27506 4.28655 4.30620 4.31568 4.33322 Alpha virt. eigenvalues -- 4.34394 4.37010 4.37870 4.38119 4.39836 Alpha virt. eigenvalues -- 4.41149 4.42035 4.43475 4.44441 4.46224 Alpha virt. eigenvalues -- 4.46495 4.48305 4.50426 4.50507 4.51188 Alpha virt. eigenvalues -- 4.53562 4.55058 4.56561 4.57849 4.59703 Alpha virt. eigenvalues -- 4.60227 4.60476 4.62743 4.63443 4.65290 Alpha virt. eigenvalues -- 4.65557 4.66242 4.67274 4.69128 4.69701 Alpha virt. eigenvalues -- 4.71999 4.72249 4.74286 4.74971 4.76654 Alpha virt. eigenvalues -- 4.78191 4.79835 4.80049 4.80870 4.83494 Alpha virt. eigenvalues -- 4.84432 4.87172 4.87477 4.91502 4.92135 Alpha virt. eigenvalues -- 4.94202 4.95156 4.97021 4.98658 4.98997 Alpha virt. eigenvalues -- 5.02076 5.03204 5.04260 5.05688 5.07192 Alpha virt. eigenvalues -- 5.08148 5.09053 5.10625 5.12442 5.12662 Alpha virt. eigenvalues -- 5.14910 5.16121 5.17905 5.18535 5.20462 Alpha virt. eigenvalues -- 5.21012 5.21563 5.22899 5.24621 5.25686 Alpha virt. eigenvalues -- 5.26823 5.27771 5.28784 5.30323 5.31338 Alpha virt. eigenvalues -- 5.34238 5.36808 5.37253 5.38841 5.41305 Alpha virt. eigenvalues -- 5.41460 5.44735 5.45940 5.47969 5.49585 Alpha virt. eigenvalues -- 5.52777 5.52938 5.54069 5.56580 5.58888 Alpha virt. eigenvalues -- 5.62121 5.64383 5.65106 5.66497 5.68765 Alpha virt. eigenvalues -- 5.73319 5.77250 5.81728 5.83432 5.85172 Alpha virt. eigenvalues -- 5.87056 5.88676 5.89501 5.91230 5.93428 Alpha virt. eigenvalues -- 5.94461 5.94742 5.97813 5.99691 6.00571 Alpha virt. eigenvalues -- 6.06283 6.06962 6.08175 6.10473 6.14835 Alpha virt. eigenvalues -- 6.17073 6.23307 6.24669 6.26055 6.29131 Alpha virt. eigenvalues -- 6.30647 6.35455 6.39095 6.40242 6.44969 Alpha virt. eigenvalues -- 6.48208 6.49027 6.51070 6.54518 6.57300 Alpha virt. eigenvalues -- 6.58754 6.59801 6.63887 6.64399 6.66372 Alpha virt. eigenvalues -- 6.69444 6.70618 6.73199 6.74575 6.77227 Alpha virt. eigenvalues -- 6.79471 6.80490 6.81171 6.83515 6.86979 Alpha virt. eigenvalues -- 6.93627 6.94525 6.96044 7.00607 7.01679 Alpha virt. eigenvalues -- 7.02437 7.05180 7.08889 7.13419 7.15600 Alpha virt. eigenvalues -- 7.19242 7.21803 7.24006 7.27276 7.30679 Alpha virt. eigenvalues -- 7.34940 7.42115 7.42871 7.47748 7.55076 Alpha virt. eigenvalues -- 7.65342 7.79157 7.84346 7.90348 7.97863 Alpha virt. eigenvalues -- 8.25708 8.33979 8.43662 13.54967 15.54280 Alpha virt. eigenvalues -- 15.63463 16.14039 17.54487 17.82206 18.14050 Alpha virt. eigenvalues -- 18.51970 18.61358 19.70574 Beta occ. eigenvalues -- -19.35792 -19.31725 -19.31653 -19.29896 -10.35943 Beta occ. eigenvalues -- -10.35192 -10.29546 -10.28532 -10.28475 -10.28191 Beta occ. eigenvalues -- -1.27373 -1.24152 -1.03102 -0.96345 -0.89019 Beta occ. eigenvalues -- -0.84760 -0.80251 -0.80121 -0.69955 -0.67483 Beta occ. eigenvalues -- -0.62815 -0.60588 -0.58082 -0.57264 -0.55886 Beta occ. eigenvalues -- -0.54905 -0.52404 -0.50858 -0.49751 -0.48464 Beta occ. eigenvalues -- -0.48037 -0.47472 -0.47126 -0.46205 -0.43631 Beta occ. eigenvalues -- -0.42523 -0.42293 -0.39164 -0.36190 -0.34253 Beta virt. eigenvalues -- -0.02611 0.02491 0.03516 0.03637 0.04075 Beta virt. eigenvalues -- 0.05295 0.05516 0.05542 0.05965 0.06374 Beta virt. eigenvalues -- 0.07587 0.07819 0.08249 0.08671 0.09392 Beta virt. eigenvalues -- 0.10225 0.10939 0.11038 0.11911 0.12452 Beta virt. eigenvalues -- 0.12725 0.13066 0.13309 0.13735 0.13944 Beta virt. eigenvalues -- 0.14067 0.14356 0.14703 0.14913 0.15585 Beta virt. eigenvalues -- 0.15977 0.16756 0.17050 0.17659 0.18308 Beta virt. eigenvalues -- 0.18571 0.18667 0.19830 0.20005 0.20557 Beta virt. eigenvalues -- 0.20614 0.21025 0.21966 0.22501 0.23169 Beta virt. eigenvalues -- 0.23349 0.23940 0.24218 0.24498 0.24914 Beta virt. eigenvalues -- 0.25283 0.25439 0.25835 0.26641 0.27220 Beta virt. eigenvalues -- 0.27747 0.28207 0.28226 0.28994 0.29304 Beta virt. eigenvalues -- 0.29683 0.30221 0.30992 0.31584 0.32329 Beta virt. eigenvalues -- 0.32797 0.33116 0.33145 0.33893 0.34286 Beta virt. eigenvalues -- 0.34574 0.34991 0.35557 0.36021 0.36179 Beta virt. eigenvalues -- 0.36568 0.37266 0.37379 0.38151 0.38293 Beta virt. eigenvalues -- 0.38551 0.39162 0.39691 0.40345 0.40430 Beta virt. eigenvalues -- 0.40611 0.41148 0.41429 0.41741 0.42257 Beta virt. eigenvalues -- 0.42567 0.42739 0.43319 0.43586 0.44564 Beta virt. eigenvalues -- 0.44794 0.45470 0.45685 0.46639 0.46921 Beta virt. eigenvalues -- 0.47509 0.47928 0.48179 0.48657 0.49129 Beta virt. eigenvalues -- 0.49628 0.49958 0.50076 0.50502 0.50637 Beta virt. eigenvalues -- 0.51464 0.51698 0.52348 0.52724 0.52984 Beta virt. eigenvalues -- 0.53424 0.54103 0.54633 0.55393 0.56059 Beta virt. eigenvalues -- 0.56436 0.56809 0.57054 0.57542 0.58098 Beta virt. eigenvalues -- 0.58876 0.60028 0.60757 0.61166 0.61681 Beta virt. eigenvalues -- 0.61818 0.62279 0.63148 0.63722 0.63910 Beta virt. eigenvalues -- 0.64698 0.65121 0.65648 0.66657 0.67355 Beta virt. eigenvalues -- 0.67981 0.68563 0.69286 0.70657 0.70926 Beta virt. eigenvalues -- 0.71404 0.72237 0.73395 0.74033 0.74395 Beta virt. eigenvalues -- 0.74701 0.75633 0.76096 0.76554 0.76640 Beta virt. eigenvalues -- 0.77463 0.78539 0.79147 0.79496 0.80023 Beta virt. eigenvalues -- 0.80544 0.81057 0.81333 0.82154 0.82514 Beta virt. eigenvalues -- 0.83054 0.83764 0.84292 0.84572 0.85358 Beta virt. eigenvalues -- 0.85686 0.86001 0.86362 0.88318 0.88672 Beta virt. eigenvalues -- 0.88888 0.88941 0.89871 0.90569 0.90917 Beta virt. eigenvalues -- 0.91581 0.91874 0.92416 0.92780 0.93225 Beta virt. eigenvalues -- 0.94010 0.94350 0.94612 0.95823 0.96063 Beta virt. eigenvalues -- 0.96892 0.97055 0.98391 0.98645 0.99090 Beta virt. eigenvalues -- 0.99388 0.99708 1.00257 1.01188 1.01427 Beta virt. eigenvalues -- 1.02173 1.03810 1.04202 1.04305 1.05203 Beta virt. eigenvalues -- 1.06007 1.06480 1.06968 1.07318 1.07806 Beta virt. eigenvalues -- 1.08444 1.08882 1.09080 1.09876 1.10390 Beta virt. eigenvalues -- 1.10849 1.11444 1.12244 1.12888 1.13536 Beta virt. eigenvalues -- 1.14445 1.15144 1.15602 1.15655 1.16709 Beta virt. eigenvalues -- 1.17638 1.18589 1.19291 1.19717 1.20303 Beta virt. eigenvalues -- 1.20784 1.21601 1.22046 1.23047 1.23684 Beta virt. eigenvalues -- 1.24411 1.24754 1.25656 1.26883 1.27509 Beta virt. eigenvalues -- 1.28513 1.29024 1.29708 1.30292 1.31228 Beta virt. eigenvalues -- 1.31861 1.33125 1.33606 1.33816 1.34194 Beta virt. eigenvalues -- 1.34950 1.35571 1.36804 1.37788 1.38343 Beta virt. eigenvalues -- 1.38945 1.39270 1.40460 1.41010 1.42148 Beta virt. eigenvalues -- 1.42942 1.43988 1.44516 1.45065 1.45323 Beta virt. eigenvalues -- 1.45462 1.46918 1.47344 1.48179 1.48558 Beta virt. eigenvalues -- 1.49376 1.49838 1.50777 1.51373 1.52564 Beta virt. eigenvalues -- 1.53473 1.53819 1.54494 1.55205 1.56115 Beta virt. eigenvalues -- 1.56295 1.57265 1.58009 1.58243 1.58568 Beta virt. eigenvalues -- 1.58733 1.59254 1.59965 1.60646 1.61145 Beta virt. eigenvalues -- 1.61375 1.62402 1.62616 1.63452 1.64550 Beta virt. eigenvalues -- 1.65039 1.65918 1.66330 1.66572 1.67482 Beta virt. eigenvalues -- 1.68911 1.69377 1.70271 1.70835 1.71762 Beta virt. eigenvalues -- 1.71948 1.72853 1.73322 1.74228 1.74693 Beta virt. eigenvalues -- 1.75256 1.75860 1.76167 1.77085 1.77989 Beta virt. eigenvalues -- 1.78525 1.79648 1.80374 1.80881 1.82051 Beta virt. eigenvalues -- 1.82349 1.82566 1.84073 1.84755 1.85814 Beta virt. eigenvalues -- 1.86614 1.87533 1.88286 1.89319 1.89712 Beta virt. eigenvalues -- 1.90200 1.91214 1.91753 1.93415 1.94043 Beta virt. eigenvalues -- 1.95250 1.96214 1.97125 1.97611 1.98972 Beta virt. eigenvalues -- 1.99309 1.99491 1.99776 2.01036 2.01912 Beta virt. eigenvalues -- 2.02558 2.05476 2.06069 2.06768 2.07550 Beta virt. eigenvalues -- 2.07798 2.08595 2.10078 2.10299 2.10607 Beta virt. eigenvalues -- 2.11405 2.12945 2.14176 2.14557 2.15192 Beta virt. eigenvalues -- 2.15849 2.16292 2.17345 2.17919 2.18843 Beta virt. eigenvalues -- 2.20444 2.20806 2.22082 2.22742 2.24625 Beta virt. eigenvalues -- 2.25185 2.25450 2.26352 2.26811 2.28662 Beta virt. eigenvalues -- 2.28938 2.29455 2.31008 2.32242 2.33270 Beta virt. eigenvalues -- 2.34414 2.35383 2.36265 2.36749 2.39169 Beta virt. eigenvalues -- 2.39404 2.39689 2.40689 2.41409 2.42372 Beta virt. eigenvalues -- 2.44791 2.46082 2.47122 2.48219 2.49610 Beta virt. eigenvalues -- 2.50665 2.51163 2.52055 2.54748 2.55814 Beta virt. eigenvalues -- 2.56571 2.58005 2.58995 2.59416 2.61249 Beta virt. eigenvalues -- 2.63918 2.66332 2.67897 2.70036 2.70810 Beta virt. eigenvalues -- 2.73266 2.74105 2.75080 2.75833 2.76918 Beta virt. eigenvalues -- 2.79165 2.79179 2.83791 2.85049 2.87161 Beta virt. eigenvalues -- 2.88206 2.89387 2.90673 2.92551 2.94959 Beta virt. eigenvalues -- 2.98479 2.98544 3.00631 3.02696 3.04022 Beta virt. eigenvalues -- 3.06886 3.08605 3.09853 3.12789 3.13319 Beta virt. eigenvalues -- 3.16418 3.18041 3.18256 3.20953 3.22702 Beta virt. eigenvalues -- 3.24913 3.25540 3.26136 3.28471 3.30102 Beta virt. eigenvalues -- 3.31368 3.32221 3.35369 3.36756 3.37511 Beta virt. eigenvalues -- 3.38261 3.39133 3.41112 3.42239 3.44469 Beta virt. eigenvalues -- 3.44702 3.45133 3.46135 3.48165 3.48854 Beta virt. eigenvalues -- 3.49689 3.51117 3.51774 3.52645 3.52968 Beta virt. eigenvalues -- 3.54726 3.55711 3.57775 3.58204 3.59295 Beta virt. eigenvalues -- 3.60388 3.61639 3.61872 3.63029 3.64047 Beta virt. eigenvalues -- 3.64976 3.66927 3.67325 3.68422 3.69709 Beta virt. eigenvalues -- 3.70670 3.71657 3.72844 3.74362 3.74515 Beta virt. eigenvalues -- 3.76346 3.77155 3.77982 3.78565 3.78851 Beta virt. eigenvalues -- 3.80033 3.82354 3.82716 3.84451 3.85901 Beta virt. eigenvalues -- 3.87286 3.88422 3.89344 3.89753 3.90348 Beta virt. eigenvalues -- 3.93387 3.93640 3.94650 3.95752 3.96136 Beta virt. eigenvalues -- 3.97037 3.99441 4.00214 4.01676 4.01928 Beta virt. eigenvalues -- 4.02468 4.03622 4.05417 4.06362 4.06735 Beta virt. eigenvalues -- 4.08119 4.08670 4.10983 4.11764 4.12777 Beta virt. eigenvalues -- 4.13747 4.14325 4.16970 4.18071 4.20713 Beta virt. eigenvalues -- 4.21424 4.21790 4.22054 4.23835 4.24363 Beta virt. eigenvalues -- 4.25793 4.27588 4.28768 4.30678 4.31830 Beta virt. eigenvalues -- 4.33493 4.34525 4.37579 4.38144 4.38273 Beta virt. eigenvalues -- 4.40116 4.41414 4.42125 4.43677 4.44541 Beta virt. eigenvalues -- 4.46379 4.46800 4.48868 4.50470 4.50994 Beta virt. eigenvalues -- 4.51405 4.53606 4.55922 4.56686 4.58034 Beta virt. eigenvalues -- 4.59786 4.60458 4.61013 4.62820 4.63509 Beta virt. eigenvalues -- 4.65356 4.65885 4.66479 4.67520 4.69334 Beta virt. eigenvalues -- 4.69775 4.72055 4.72357 4.74399 4.75313 Beta virt. eigenvalues -- 4.76872 4.78355 4.80020 4.80456 4.81010 Beta virt. eigenvalues -- 4.83627 4.84641 4.87282 4.87708 4.91546 Beta virt. eigenvalues -- 4.92291 4.94342 4.95269 4.97166 4.98774 Beta virt. eigenvalues -- 4.99129 5.02184 5.03291 5.04325 5.05803 Beta virt. eigenvalues -- 5.07215 5.08195 5.09157 5.10661 5.12508 Beta virt. eigenvalues -- 5.12684 5.14951 5.16229 5.17943 5.18564 Beta virt. eigenvalues -- 5.20614 5.21036 5.21663 5.22951 5.24684 Beta virt. eigenvalues -- 5.25801 5.26862 5.27799 5.28810 5.30351 Beta virt. eigenvalues -- 5.31390 5.34359 5.36843 5.37281 5.38896 Beta virt. eigenvalues -- 5.41356 5.41513 5.44763 5.45958 5.48046 Beta virt. eigenvalues -- 5.49626 5.52801 5.53000 5.54103 5.56609 Beta virt. eigenvalues -- 5.58943 5.62173 5.64429 5.65141 5.66585 Beta virt. eigenvalues -- 5.68855 5.73362 5.77493 5.81782 5.83964 Beta virt. eigenvalues -- 5.85239 5.87395 5.89053 5.90022 5.91436 Beta virt. eigenvalues -- 5.93540 5.94626 5.94855 5.98072 5.99766 Beta virt. eigenvalues -- 6.02096 6.06709 6.07681 6.08328 6.10605 Beta virt. eigenvalues -- 6.15133 6.17338 6.24046 6.27385 6.27933 Beta virt. eigenvalues -- 6.31465 6.32864 6.36182 6.39363 6.40648 Beta virt. eigenvalues -- 6.46275 6.48755 6.49490 6.53256 6.54640 Beta virt. eigenvalues -- 6.58051 6.59163 6.60105 6.63986 6.65183 Beta virt. eigenvalues -- 6.68062 6.69779 6.72000 6.74130 6.75412 Beta virt. eigenvalues -- 6.77749 6.80076 6.81151 6.85926 6.87046 Beta virt. eigenvalues -- 6.88027 6.94053 6.95645 6.96227 7.00689 Beta virt. eigenvalues -- 7.02354 7.04998 7.07086 7.10506 7.13533 Beta virt. eigenvalues -- 7.16372 7.21209 7.24155 7.24851 7.28345 Beta virt. eigenvalues -- 7.33192 7.35066 7.42432 7.44333 7.50583 Beta virt. eigenvalues -- 7.55236 7.65361 7.79169 7.85385 7.90376 Beta virt. eigenvalues -- 7.99122 8.25712 8.34996 8.43693 13.57785 Beta virt. eigenvalues -- 15.55412 15.63477 16.14267 17.54502 17.82211 Beta virt. eigenvalues -- 18.14051 18.51988 18.61350 19.70577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395584 0.448814 0.001433 -0.021174 -0.052316 -0.047314 2 C 0.448814 7.288196 0.488477 0.437739 -0.708545 0.139305 3 H 0.001433 0.488477 0.402980 0.006394 -0.009333 -0.010988 4 H -0.021174 0.437739 0.006394 0.411892 -0.030074 0.002559 5 C -0.052316 -0.708545 -0.009333 -0.030074 6.651921 -0.501819 6 C -0.047314 0.139305 -0.010988 0.002559 -0.501819 7.192576 7 H 0.002819 -0.050140 -0.035643 -0.005079 0.039613 -0.078300 8 H -0.028183 -0.083248 0.003371 -0.004948 -0.227832 0.580663 9 C 0.002286 -0.076964 0.004133 -0.000803 0.251708 -0.464168 10 H 0.001786 0.002423 0.000389 -0.000374 0.010766 -0.047934 11 C -0.000106 -0.003766 0.000753 0.000248 -0.039551 0.009072 12 H 0.000044 -0.001271 -0.000118 0.000130 0.002188 -0.012237 13 H 0.000260 0.002048 0.000115 0.000109 -0.001027 -0.009297 14 H -0.000100 0.001262 0.000348 -0.000062 -0.003615 -0.014312 15 C 0.015263 -0.181988 -0.036478 -0.042087 -0.836506 -0.059542 16 H -0.005727 -0.026371 -0.004193 0.003587 -0.044095 0.017699 17 H 0.003000 0.020695 0.002923 -0.005324 -0.055336 -0.106998 18 H 0.000910 -0.057272 -0.009888 -0.015909 -0.135580 0.013889 19 O -0.003880 0.028284 -0.009747 -0.005770 -0.572953 0.134841 20 O 0.013999 -0.043974 -0.010296 0.001190 -0.043389 -0.078929 21 H 0.004479 -0.011854 0.000560 0.002068 0.020033 0.010334 22 O 0.000962 0.001717 0.000318 -0.000502 -0.014821 0.031610 23 O -0.000002 0.000891 0.000323 -0.000033 0.008916 -0.018685 7 8 9 10 11 12 1 H 0.002819 -0.028183 0.002286 0.001786 -0.000106 0.000044 2 C -0.050140 -0.083248 -0.076964 0.002423 -0.003766 -0.001271 3 H -0.035643 0.003371 0.004133 0.000389 0.000753 -0.000118 4 H -0.005079 -0.004948 -0.000803 -0.000374 0.000248 0.000130 5 C 0.039613 -0.227832 0.251708 0.010766 -0.039551 0.002188 6 C -0.078300 0.580663 -0.464168 -0.047934 0.009072 -0.012237 7 H 0.827833 -0.162794 -0.077588 0.007879 -0.035500 -0.009310 8 H -0.162794 0.670937 -0.076268 0.007065 -0.024750 -0.012809 9 C -0.077588 -0.076268 6.221719 0.319643 -0.436382 -0.018656 10 H 0.007879 0.007065 0.319643 0.569948 -0.147667 -0.014967 11 C -0.035500 -0.024750 -0.436382 -0.147667 6.603032 0.407354 12 H -0.009310 -0.012809 -0.018656 -0.014967 0.407354 0.416264 13 H 0.012957 -0.016636 -0.018700 0.003712 0.416039 -0.002712 14 H -0.009969 0.007492 -0.066471 -0.032295 0.470380 -0.018231 15 C 0.044220 0.019188 -0.056891 -0.024641 0.010321 0.000707 16 H -0.005659 0.012848 -0.009511 -0.003947 -0.000652 -0.000297 17 H 0.010292 -0.010945 0.009505 -0.000967 0.005712 0.000558 18 H 0.008478 0.001489 0.001473 -0.000589 0.000419 -0.000067 19 O -0.015965 0.059735 0.034277 0.008223 0.002568 0.000553 20 O 0.042426 -0.075051 0.015910 0.000739 0.000620 -0.001347 21 H -0.003980 0.008113 -0.002026 -0.001535 -0.000225 0.000108 22 O 0.003470 0.006341 0.033277 -0.003542 -0.037898 0.013545 23 O -0.005480 -0.001999 -0.138029 0.069049 0.005616 0.008459 13 14 15 16 17 18 1 H 0.000260 -0.000100 0.015263 -0.005727 0.003000 0.000910 2 C 0.002048 0.001262 -0.181988 -0.026371 0.020695 -0.057272 3 H 0.000115 0.000348 -0.036478 -0.004193 0.002923 -0.009888 4 H 0.000109 -0.000062 -0.042087 0.003587 -0.005324 -0.015909 5 C -0.001027 -0.003615 -0.836506 -0.044095 -0.055336 -0.135580 6 C -0.009297 -0.014312 -0.059542 0.017699 -0.106998 0.013889 7 H 0.012957 -0.009969 0.044220 -0.005659 0.010292 0.008478 8 H -0.016636 0.007492 0.019188 0.012848 -0.010945 0.001489 9 C -0.018700 -0.066471 -0.056891 -0.009511 0.009505 0.001473 10 H 0.003712 -0.032295 -0.024641 -0.003947 -0.000967 -0.000589 11 C 0.416039 0.470380 0.010321 -0.000652 0.005712 0.000419 12 H -0.002712 -0.018231 0.000707 -0.000297 0.000558 -0.000067 13 H 0.362147 -0.006137 0.001039 -0.000107 0.000812 -0.000108 14 H -0.006137 0.410087 0.002640 -0.000077 0.000181 0.000154 15 C 0.001039 0.002640 7.028392 0.388981 0.390341 0.559962 16 H -0.000107 -0.000077 0.388981 0.402743 -0.039018 -0.003285 17 H 0.000812 0.000181 0.390341 -0.039018 0.481715 -0.012665 18 H -0.000108 0.000154 0.559962 -0.003285 -0.012665 0.426539 19 O -0.002990 -0.000236 0.067208 -0.000040 0.043841 0.015398 20 O 0.010750 0.000109 0.025708 0.003328 -0.008450 0.002672 21 H -0.000730 -0.000030 -0.004266 0.000208 -0.001001 -0.000634 22 O -0.006220 -0.005172 -0.032584 0.003585 -0.038308 0.002911 23 O -0.002527 -0.016807 0.004236 0.001051 0.009380 -0.000684 19 20 21 22 23 1 H -0.003880 0.013999 0.004479 0.000962 -0.000002 2 C 0.028284 -0.043974 -0.011854 0.001717 0.000891 3 H -0.009747 -0.010296 0.000560 0.000318 0.000323 4 H -0.005770 0.001190 0.002068 -0.000502 -0.000033 5 C -0.572953 -0.043389 0.020033 -0.014821 0.008916 6 C 0.134841 -0.078929 0.010334 0.031610 -0.018685 7 H -0.015965 0.042426 -0.003980 0.003470 -0.005480 8 H 0.059735 -0.075051 0.008113 0.006341 -0.001999 9 C 0.034277 0.015910 -0.002026 0.033277 -0.138029 10 H 0.008223 0.000739 -0.001535 -0.003542 0.069049 11 C 0.002568 0.000620 -0.000225 -0.037898 0.005616 12 H 0.000553 -0.001347 0.000108 0.013545 0.008459 13 H -0.002990 0.010750 -0.000730 -0.006220 -0.002527 14 H -0.000236 0.000109 -0.000030 -0.005172 -0.016807 15 C 0.067208 0.025708 -0.004266 -0.032584 0.004236 16 H -0.000040 0.003328 0.000208 0.003585 0.001051 17 H 0.043841 -0.008450 -0.001001 -0.038308 0.009380 18 H 0.015398 0.002672 -0.000634 0.002911 -0.000684 19 O 9.030382 -0.206272 0.030181 0.000876 0.000482 20 O -0.206272 8.587388 0.092784 0.000618 -0.000381 21 H 0.030181 0.092784 0.740338 -0.000377 -0.000060 22 O 0.000876 0.000618 -0.000377 8.614086 -0.326667 23 O 0.000482 -0.000381 -0.000060 -0.326667 8.818531 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003109 -0.005387 0.000610 -0.002198 0.007226 -0.002659 2 C -0.005387 -0.005263 0.000025 0.005865 -0.007019 0.005274 3 H 0.000610 0.000025 0.000121 -0.000507 0.000561 0.000173 4 H -0.002198 0.005865 -0.000507 0.003125 -0.009244 0.002801 5 C 0.007226 -0.007019 0.000561 -0.009244 0.022848 -0.015872 6 C -0.002659 0.005274 0.000173 0.002801 -0.015872 0.045812 7 H -0.001364 -0.003701 -0.001054 0.000606 -0.004203 -0.007353 8 H 0.001286 0.003313 0.000311 -0.000403 0.003221 -0.001031 9 C -0.000397 0.005227 0.000026 0.000151 0.012444 -0.038889 10 H 0.000168 -0.001049 -0.000061 -0.000107 -0.003688 -0.000598 11 C -0.000101 0.000179 -0.000027 0.000016 -0.004481 0.006023 12 H 0.000018 0.000351 0.000019 0.000015 0.000707 0.001393 13 H 0.000046 -0.000357 0.000004 -0.000053 -0.002061 0.002373 14 H -0.000026 0.000157 -0.000005 0.000025 0.000774 -0.001866 15 C 0.000686 0.000395 0.000100 -0.001193 0.002171 0.000895 16 H -0.000241 0.002167 -0.000197 0.000468 -0.001772 -0.000816 17 H 0.000030 0.000921 0.000065 -0.000011 -0.000237 -0.001185 18 H 0.000086 -0.000765 0.000027 -0.000405 0.003184 -0.000651 19 O -0.001254 0.001362 -0.000135 0.001233 -0.003443 0.001781 20 O 0.000085 0.000893 0.000026 -0.000014 -0.000647 -0.000354 21 H 0.000260 -0.000683 -0.000004 -0.000200 0.001369 -0.000549 22 O 0.000273 -0.002122 -0.000021 -0.000085 -0.000377 0.010892 23 O -0.000052 -0.000049 0.000024 -0.000082 -0.002920 0.001208 7 8 9 10 11 12 1 H -0.001364 0.001286 -0.000397 0.000168 -0.000101 0.000018 2 C -0.003701 0.003313 0.005227 -0.001049 0.000179 0.000351 3 H -0.001054 0.000311 0.000026 -0.000061 -0.000027 0.000019 4 H 0.000606 -0.000403 0.000151 -0.000107 0.000016 0.000015 5 C -0.004203 0.003221 0.012444 -0.003688 -0.004481 0.000707 6 C -0.007353 -0.001031 -0.038889 -0.000598 0.006023 0.001393 7 H 0.008226 0.003211 -0.005941 -0.003712 0.010747 0.001241 8 H 0.003211 -0.007687 -0.004513 0.001728 0.002060 -0.000747 9 C -0.005941 -0.004513 0.058453 0.001084 -0.033478 0.002494 10 H -0.003712 0.001728 0.001084 -0.005268 0.008328 0.001198 11 C 0.010747 0.002060 -0.033478 0.008328 0.028925 -0.004032 12 H 0.001241 -0.000747 0.002494 0.001198 -0.004032 -0.001468 13 H -0.000148 0.001489 -0.011586 -0.002624 0.009259 0.001504 14 H 0.000685 -0.000509 0.006231 0.002986 -0.004422 -0.000662 15 C 0.002697 -0.001034 -0.010776 0.002887 0.001257 -0.000178 16 H 0.002507 -0.000247 -0.001839 0.000113 0.000300 0.000003 17 H 0.000494 0.000123 0.001534 -0.000634 0.000365 0.000028 18 H -0.000050 -0.000172 0.000070 0.000126 -0.000012 -0.000020 19 O 0.000209 0.000354 0.000935 -0.000944 0.000239 0.000046 20 O 0.000413 -0.000685 -0.000212 0.000012 0.000580 0.000005 21 H -0.000076 0.000196 -0.000257 0.000106 -0.000058 -0.000002 22 O -0.004089 -0.001320 0.017381 -0.004277 -0.013318 -0.001306 23 O -0.000032 0.000505 -0.003851 0.001107 0.000891 -0.000944 13 14 15 16 17 18 1 H 0.000046 -0.000026 0.000686 -0.000241 0.000030 0.000086 2 C -0.000357 0.000157 0.000395 0.002167 0.000921 -0.000765 3 H 0.000004 -0.000005 0.000100 -0.000197 0.000065 0.000027 4 H -0.000053 0.000025 -0.001193 0.000468 -0.000011 -0.000405 5 C -0.002061 0.000774 0.002171 -0.001772 -0.000237 0.003184 6 C 0.002373 -0.001866 0.000895 -0.000816 -0.001185 -0.000651 7 H -0.000148 0.000685 0.002697 0.002507 0.000494 -0.000050 8 H 0.001489 -0.000509 -0.001034 -0.000247 0.000123 -0.000172 9 C -0.011586 0.006231 -0.010776 -0.001839 0.001534 0.000070 10 H -0.002624 0.002986 0.002887 0.000113 -0.000634 0.000126 11 C 0.009259 -0.004422 0.001257 0.000300 0.000365 -0.000012 12 H 0.001504 -0.000662 -0.000178 0.000003 0.000028 -0.000020 13 H 0.000189 0.001785 0.000520 -0.000031 -0.000086 0.000048 14 H 0.001785 -0.005254 -0.000266 0.000078 0.000131 -0.000040 15 C 0.000520 -0.000266 0.000022 -0.001749 0.000335 -0.001222 16 H -0.000031 0.000078 -0.001749 0.004471 0.000325 -0.000901 17 H -0.000086 0.000131 0.000335 0.000325 0.002140 -0.000029 18 H 0.000048 -0.000040 -0.001222 -0.000901 -0.000029 0.001154 19 O -0.000055 0.000038 -0.001467 0.000287 -0.000168 -0.000232 20 O 0.000092 0.000028 -0.000216 0.000067 0.000122 -0.000092 21 H 0.000020 -0.000018 0.000075 -0.000026 -0.000014 0.000010 22 O 0.002344 -0.005057 0.000940 -0.003863 -0.005833 0.000167 23 O -0.000592 0.002254 0.003898 0.001849 0.002610 0.000115 19 20 21 22 23 1 H -0.001254 0.000085 0.000260 0.000273 -0.000052 2 C 0.001362 0.000893 -0.000683 -0.002122 -0.000049 3 H -0.000135 0.000026 -0.000004 -0.000021 0.000024 4 H 0.001233 -0.000014 -0.000200 -0.000085 -0.000082 5 C -0.003443 -0.000647 0.001369 -0.000377 -0.002920 6 C 0.001781 -0.000354 -0.000549 0.010892 0.001208 7 H 0.000209 0.000413 -0.000076 -0.004089 -0.000032 8 H 0.000354 -0.000685 0.000196 -0.001320 0.000505 9 C 0.000935 -0.000212 -0.000257 0.017381 -0.003851 10 H -0.000944 0.000012 0.000106 -0.004277 0.001107 11 C 0.000239 0.000580 -0.000058 -0.013318 0.000891 12 H 0.000046 0.000005 -0.000002 -0.001306 -0.000944 13 H -0.000055 0.000092 0.000020 0.002344 -0.000592 14 H 0.000038 0.000028 -0.000018 -0.005057 0.002254 15 C -0.001467 -0.000216 0.000075 0.000940 0.003898 16 H 0.000287 0.000067 -0.000026 -0.003863 0.001849 17 H -0.000168 0.000122 -0.000014 -0.005833 0.002610 18 H -0.000232 -0.000092 0.000010 0.000167 0.000115 19 O 0.002393 0.000176 -0.000660 0.000216 -0.000511 20 O 0.000176 -0.000286 0.000141 -0.000284 0.000160 21 H -0.000660 0.000141 0.000240 0.000070 -0.000005 22 O 0.000216 -0.000284 0.000070 0.469549 -0.169408 23 O -0.000511 0.000160 -0.000005 -0.169408 0.868732 Mulliken charges and spin densities: 1 2 1 H 0.267166 0.000203 2 C -1.614456 -0.000266 3 H 0.214166 0.000082 4 H 0.266222 -0.000198 5 C 2.291648 -0.001461 6 C -0.682024 0.006801 7 H 0.495421 -0.000687 8 H 0.348221 -0.000550 9 C 0.548528 -0.005709 10 H 0.276837 -0.003118 11 C -1.205638 0.009240 12 H 0.242111 -0.000338 13 H 0.257202 0.002080 14 H 0.280864 -0.002952 15 C -1.283220 -0.001224 16 H 0.308949 0.000953 17 H 0.300056 0.001025 18 H 0.202390 0.000395 19 O -0.638997 0.000397 20 O -0.330152 0.000012 21 H 0.117512 -0.000066 22 O -0.247226 0.290471 23 O -0.415581 0.704909 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.866902 -0.000179 5 C 2.291648 -0.001461 6 C 0.161617 0.005564 9 C 0.825366 -0.008827 11 C -0.425461 0.008030 15 C -0.471825 0.001149 19 O -0.638997 0.000397 20 O -0.212639 -0.000054 22 O -0.247226 0.290471 23 O -0.415581 0.704909 APT charges: 1 1 H 0.003604 2 C -0.033980 3 H 0.009910 4 H -0.014646 5 C 0.479086 6 C -0.037087 7 H 0.006846 8 H 0.007404 9 C 0.408922 10 H -0.003686 11 C -0.009926 12 H -0.001003 13 H 0.015283 14 H 0.007651 15 C -0.019707 16 H 0.012489 17 H 0.015894 18 H -0.003647 19 O -0.333614 20 O -0.319357 21 H 0.246442 22 O -0.326537 23 O -0.110339 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.035112 5 C 0.479086 6 C -0.022837 9 C 0.405236 11 C 0.012005 15 C 0.005029 19 O -0.333614 20 O -0.072916 22 O -0.326537 23 O -0.110339 Electronic spatial extent (au): = 1696.0420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1959 Y= 1.0648 Z= 1.7264 Tot= 3.7853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5585 YY= -60.9195 ZZ= -62.1667 XY= 3.9182 XZ= 1.5918 YZ= -0.1264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0102 YY= 0.6287 ZZ= -0.6185 XY= 3.9182 XZ= 1.5918 YZ= -0.1264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.7465 YYY= 2.2468 ZZZ= -4.2520 XYY= -5.9056 XXY= 24.3192 XXZ= -3.7373 XZZ= 1.2918 YZZ= -0.4390 YYZ= -2.1898 XYZ= 1.3293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1268.1203 YYYY= -544.8042 ZZZZ= -280.3711 XXXY= -31.9095 XXXZ= 55.0354 YYYX= -26.5475 YYYZ= -4.7752 ZZZX= 8.6369 ZZZY= -6.4343 XXYY= -297.4571 XXZZ= -264.1892 YYZZ= -135.6921 XXYZ= -16.5799 YYXZ= 7.6785 ZZXY= -10.8912 N-N= 6.044606603020D+02 E-N=-2.466895244674D+03 KE= 5.340874352773D+02 Exact polarizability: 104.189 -2.754 95.716 -4.794 1.848 83.903 Approx polarizability: 100.993 -5.838 102.161 -4.569 1.232 97.230 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00717 -0.00256 -0.00239 2 C(13) -0.00004 -0.05033 -0.01796 -0.01679 3 H(1) 0.00000 0.00641 0.00229 0.00214 4 H(1) 0.00000 0.01016 0.00363 0.00339 5 C(13) -0.00031 -0.35138 -0.12538 -0.11721 6 C(13) 0.00036 0.40604 0.14489 0.13544 7 H(1) -0.00022 -0.96698 -0.34504 -0.32255 8 H(1) -0.00030 -1.32746 -0.47367 -0.44279 9 C(13) -0.01032 -11.60483 -4.14089 -3.87095 10 H(1) 0.00287 12.83548 4.58002 4.28146 11 C(13) 0.00619 6.96419 2.48499 2.32300 12 H(1) -0.00020 -0.87608 -0.31261 -0.29223 13 H(1) -0.00004 -0.17186 -0.06132 -0.05733 14 H(1) -0.00030 -1.33726 -0.47717 -0.44606 15 C(13) 0.00024 0.27371 0.09766 0.09130 16 H(1) 0.00012 0.52207 0.18629 0.17414 17 H(1) 0.00011 0.47996 0.17126 0.16010 18 H(1) 0.00021 0.92219 0.32906 0.30761 19 O(17) 0.00036 -0.21546 -0.07688 -0.07187 20 O(17) -0.00001 0.00395 0.00141 0.00132 21 H(1) 0.00000 0.00431 0.00154 0.00144 22 O(17) 0.04084 -24.75649 -8.83373 -8.25788 23 O(17) 0.03956 -23.98035 -8.55679 -7.99899 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001254 -0.000677 -0.000577 2 Atom 0.001924 -0.001067 -0.000857 3 Atom 0.001499 -0.001038 -0.000462 4 Atom 0.001406 -0.000729 -0.000677 5 Atom 0.005094 -0.002558 -0.002536 6 Atom 0.005404 -0.002961 -0.002443 7 Atom 0.003417 -0.004506 0.001089 8 Atom 0.001833 -0.000192 -0.001642 9 Atom 0.002482 0.008463 -0.010945 10 Atom 0.004121 0.002398 -0.006519 11 Atom -0.003145 0.019170 -0.016025 12 Atom -0.004989 0.004115 0.000874 13 Atom -0.001649 0.005395 -0.003746 14 Atom -0.006294 0.013710 -0.007417 15 Atom 0.006123 -0.002712 -0.003411 16 Atom 0.003986 -0.000987 -0.002999 17 Atom 0.008040 -0.004345 -0.003694 18 Atom 0.002567 -0.001056 -0.001511 19 Atom 0.004947 -0.002348 -0.002599 20 Atom 0.001493 -0.000444 -0.001049 21 Atom 0.000998 -0.000339 -0.000659 22 Atom 0.201105 -0.150126 -0.050979 23 Atom 0.349735 -0.272274 -0.077461 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000526 -0.000665 0.000171 2 Atom -0.000224 -0.000767 0.000081 3 Atom 0.000172 -0.001211 -0.000062 4 Atom 0.000043 -0.000321 -0.000001 5 Atom -0.001168 -0.000880 0.000057 6 Atom -0.004774 -0.005476 0.002054 7 Atom -0.002139 -0.007137 0.002219 8 Atom -0.003119 -0.001907 0.001393 9 Atom -0.011655 -0.002619 0.000630 10 Atom -0.012948 0.005225 -0.006650 11 Atom 0.013753 -0.001067 0.003691 12 Atom -0.000217 0.000324 0.006729 13 Atom -0.002964 -0.000106 0.000569 14 Atom 0.001726 -0.001552 0.002639 15 Atom 0.002863 0.000910 0.000171 16 Atom 0.004474 -0.001918 -0.001078 17 Atom 0.005236 0.004633 0.002118 18 Atom 0.001517 0.000495 0.000220 19 Atom -0.000675 0.001281 -0.000179 20 Atom -0.001385 0.000286 -0.000211 21 Atom -0.000757 0.000203 -0.000090 22 Atom 0.790828 0.930627 0.717613 23 Atom 1.499575 1.641220 1.301673 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.433 -0.154 -0.144 0.2162 0.9715 -0.0973 1 H(1) Bbb -0.0008 -0.423 -0.151 -0.141 0.3146 0.0250 0.9489 Bcc 0.0016 0.856 0.305 0.285 0.9243 -0.2357 -0.3002 Baa -0.0011 -0.147 -0.053 -0.049 -0.0579 0.8740 -0.4824 2 C(13) Bbb -0.0010 -0.140 -0.050 -0.047 0.2534 0.4803 0.8397 Bcc 0.0021 0.287 0.102 0.096 0.9656 -0.0737 -0.2493 Baa -0.0011 -0.567 -0.202 -0.189 -0.3059 0.7874 -0.5352 3 H(1) Bbb -0.0010 -0.547 -0.195 -0.183 0.3071 0.6137 0.7273 Bcc 0.0021 1.114 0.398 0.372 0.9012 0.0581 -0.4296 Baa -0.0007 -0.391 -0.140 -0.131 -0.0934 0.8564 -0.5078 4 H(1) Bbb -0.0007 -0.385 -0.137 -0.128 0.1174 0.5159 0.8485 Bcc 0.0015 0.776 0.277 0.259 0.9887 0.0196 -0.1487 Baa -0.0028 -0.372 -0.133 -0.124 0.1807 0.8661 0.4660 5 C(13) Bbb -0.0026 -0.348 -0.124 -0.116 0.0279 -0.4781 0.8778 Bcc 0.0054 0.720 0.257 0.240 0.9831 -0.1457 -0.1106 Baa -0.0055 -0.735 -0.262 -0.245 0.5549 0.5259 0.6446 6 C(13) Bbb -0.0048 -0.640 -0.228 -0.214 0.0158 0.7680 -0.6402 Bcc 0.0103 1.376 0.491 0.459 0.8317 -0.3655 -0.4179 Baa -0.0054 -2.867 -1.023 -0.956 -0.2669 0.7821 -0.5631 7 H(1) Bbb -0.0048 -2.536 -0.905 -0.846 0.6138 0.5884 0.5263 Bcc 0.0101 5.403 1.928 1.802 0.7430 -0.2052 -0.6371 Baa -0.0025 -1.328 -0.474 -0.443 0.1732 -0.3279 0.9287 8 H(1) Bbb -0.0025 -1.311 -0.468 -0.437 0.6248 0.7655 0.1538 Bcc 0.0049 2.639 0.942 0.880 0.7614 -0.5536 -0.3374 Baa -0.0117 -1.564 -0.558 -0.522 0.2893 0.1379 0.9473 9 C(13) Bbb -0.0060 -0.806 -0.288 -0.269 0.7333 0.6042 -0.3119 Bcc 0.0177 2.370 0.846 0.790 -0.6153 0.7848 0.0736 Baa -0.0107 -5.727 -2.044 -1.910 0.3882 0.6913 0.6094 10 H(1) Bbb -0.0082 -4.400 -1.570 -1.468 -0.6175 -0.2957 0.7289 Bcc 0.0190 10.128 3.614 3.378 0.6841 -0.6593 0.3121 Baa -0.0171 -2.294 -0.819 -0.765 0.2664 -0.1970 0.9435 11 C(13) Bbb -0.0088 -1.184 -0.422 -0.395 0.8653 -0.3824 -0.3242 Bcc 0.0259 3.478 1.241 1.160 0.4246 0.9028 0.0686 Baa -0.0052 -2.768 -0.988 -0.923 0.8903 0.2804 -0.3589 12 H(1) Bbb -0.0042 -2.256 -0.805 -0.753 0.4554 -0.5517 0.6987 Bcc 0.0094 5.024 1.793 1.676 0.0021 0.7855 0.6188 Baa -0.0038 -2.020 -0.721 -0.674 -0.0656 -0.0829 0.9944 13 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 0.9375 0.3361 0.0899 Bcc 0.0065 3.473 1.239 1.158 -0.3417 0.9382 0.0556 Baa -0.0089 -4.772 -1.703 -1.592 0.5658 -0.1378 0.8129 14 H(1) Bbb -0.0052 -2.778 -0.991 -0.926 0.8211 0.0047 -0.5707 Bcc 0.0141 7.550 2.694 2.518 0.0748 0.9904 0.1158 Baa -0.0036 -0.486 -0.174 -0.162 -0.2794 0.7682 0.5760 15 C(13) Bbb -0.0034 -0.460 -0.164 -0.153 0.0949 -0.5749 0.8127 Bcc 0.0071 0.946 0.338 0.316 0.9555 0.2818 0.0877 Baa -0.0036 -1.937 -0.691 -0.646 -0.5370 0.8013 -0.2635 16 H(1) Bbb -0.0035 -1.850 -0.660 -0.617 0.0402 0.3363 0.9409 Bcc 0.0071 3.787 1.351 1.263 0.8426 0.4947 -0.2128 Baa -0.0064 -3.415 -1.219 -1.139 -0.2268 0.9167 -0.3290 17 H(1) Bbb -0.0052 -2.795 -0.997 -0.932 -0.3979 0.2212 0.8904 Bcc 0.0116 6.210 2.216 2.072 0.8890 0.3329 0.3146 Baa -0.0016 -0.870 -0.310 -0.290 -0.2293 0.8105 -0.5390 18 H(1) Bbb -0.0015 -0.827 -0.295 -0.276 -0.2761 0.4768 0.8345 Bcc 0.0032 1.697 0.606 0.566 0.9334 0.3402 0.1144 Baa -0.0028 0.204 0.073 0.068 -0.1472 0.1592 0.9762 19 O(17) Bbb -0.0024 0.174 0.062 0.058 0.1152 0.9830 -0.1430 Bcc 0.0052 -0.378 -0.135 -0.126 0.9824 -0.0914 0.1630 Baa -0.0012 0.086 0.031 0.029 0.3714 0.8130 0.4485 20 O(17) Bbb -0.0011 0.077 0.027 0.026 -0.2928 -0.3559 0.8875 Bcc 0.0023 -0.163 -0.058 -0.054 0.8811 -0.4609 0.1059 Baa -0.0007 -0.365 -0.130 -0.122 -0.2656 -0.3492 0.8986 21 H(1) Bbb -0.0007 -0.363 -0.129 -0.121 0.3291 0.8433 0.4250 Bcc 0.0014 0.728 0.260 0.243 0.9062 -0.4086 0.1090 Baa -0.8677 62.784 22.403 20.942 -0.5691 -0.1760 0.8032 22 O(17) Bbb -0.7805 56.476 20.152 18.838 -0.5102 0.8416 -0.1771 Bcc 1.6482 -119.260 -42.555 -39.781 0.6448 0.5106 0.5688 Baa -1.5212 110.073 39.277 36.717 0.7297 -0.1923 -0.6561 23 O(17) Bbb -1.4760 106.802 38.110 35.625 -0.2323 0.8328 -0.5025 Bcc 2.9972 -216.875 -77.386 -72.342 0.6431 0.5191 0.5630 --------------------------------------------------------------------------------- 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 --- -6.9222 -5.4867 -0.0011 -0.0011 -0.0003 2.8626 Low frequencies --- 45.2778 64.1692 85.5021 Diagonal vibrational polarizability: 16.8876231 15.5226633 62.9795283 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 -- 45.2633 64.1666 85.4974 Red. masses -- 4.9764 4.1952 6.3063 Frc consts -- 0.0060 0.0102 0.0272 IR Inten -- 1.1722 2.1425 0.3049 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.14 -0.14 0.03 -0.05 0.02 0.09 0.12 0.08 2 6 -0.07 0.10 -0.01 0.07 -0.02 -0.01 0.02 0.10 0.08 3 1 -0.13 0.19 0.08 0.10 -0.04 -0.03 0.05 0.10 0.07 4 1 -0.05 0.05 0.00 0.08 -0.04 -0.02 -0.03 0.12 0.14 5 6 -0.01 -0.03 0.05 0.06 0.04 -0.01 -0.03 0.03 0.00 6 6 -0.02 -0.04 0.07 0.00 0.15 -0.03 0.01 0.04 -0.09 7 1 0.01 -0.09 0.04 -0.05 0.27 0.05 0.00 0.09 -0.05 8 1 -0.03 -0.06 0.14 -0.04 0.18 -0.17 0.04 0.06 -0.15 9 6 -0.04 0.05 0.06 0.06 0.08 0.05 0.03 -0.01 -0.06 10 1 -0.07 0.20 0.08 0.11 0.17 0.04 0.04 0.15 -0.06 11 6 -0.02 -0.01 0.21 0.16 -0.03 0.18 0.14 -0.16 0.12 12 1 0.02 -0.17 0.20 0.10 -0.14 0.19 0.08 -0.32 0.13 13 1 -0.02 0.02 0.36 0.27 0.04 0.23 0.26 -0.07 0.22 14 1 -0.03 0.06 0.18 0.18 -0.09 0.23 0.17 -0.19 0.17 15 6 -0.05 -0.09 0.17 0.15 0.06 0.02 -0.10 -0.01 0.04 16 1 -0.14 -0.05 0.24 0.29 0.13 0.01 -0.03 0.04 0.04 17 1 0.00 -0.18 0.22 0.07 0.10 -0.06 -0.17 -0.06 -0.03 18 1 -0.05 -0.07 0.16 0.15 -0.05 0.12 -0.15 -0.02 0.15 19 8 0.09 -0.10 -0.01 0.01 -0.01 -0.03 -0.10 -0.03 -0.02 20 8 0.21 -0.04 -0.13 -0.21 -0.07 -0.06 -0.17 -0.04 -0.05 21 1 0.22 0.04 -0.19 -0.20 -0.23 -0.07 -0.18 -0.12 0.01 22 8 -0.03 0.02 -0.14 -0.06 0.01 0.01 -0.10 -0.12 -0.21 23 8 -0.09 0.14 -0.22 -0.18 -0.14 -0.09 0.31 0.21 0.16 4 5 6 A A A Frequencies -- 159.6003 183.9001 220.3831 Red. masses -- 4.1883 3.4516 1.0546 Frc consts -- 0.0629 0.0688 0.0302 IR Inten -- 3.9064 3.3550 6.9842 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.18 0.00 -0.11 -0.09 -0.04 0.27 -0.04 0.38 2 6 0.07 -0.17 0.09 -0.09 -0.05 -0.13 0.00 0.01 0.01 3 1 0.25 -0.02 0.14 -0.25 -0.18 -0.18 -0.14 -0.37 -0.22 4 1 0.12 -0.39 0.19 -0.03 0.06 -0.32 -0.13 0.42 -0.14 5 6 -0.01 -0.02 0.00 0.03 0.01 0.05 0.00 0.00 0.00 6 6 -0.06 0.11 -0.06 -0.02 0.03 0.11 0.00 0.00 -0.01 7 1 -0.04 0.20 -0.02 0.00 0.03 0.11 -0.01 0.02 0.00 8 1 -0.10 0.11 -0.15 -0.03 0.03 0.10 0.00 0.00 -0.03 9 6 -0.06 0.07 -0.05 -0.08 0.00 0.01 0.00 0.00 0.00 10 1 -0.04 0.11 -0.05 -0.22 0.00 0.04 0.01 0.00 -0.01 11 6 0.03 -0.01 0.00 0.06 -0.05 -0.16 -0.03 0.01 0.01 12 1 0.00 -0.06 0.00 0.31 -0.07 -0.21 -0.09 0.04 0.03 13 1 0.12 0.04 0.01 0.06 -0.03 -0.04 -0.02 0.00 -0.04 14 1 0.05 -0.09 0.02 -0.06 -0.11 -0.37 0.00 0.01 0.07 15 6 0.11 0.02 -0.04 0.12 0.02 0.08 -0.01 -0.01 0.01 16 1 0.25 0.06 -0.08 0.24 0.10 0.08 0.29 0.10 -0.05 17 1 0.03 0.12 -0.11 0.06 0.05 0.02 -0.21 0.02 -0.21 18 1 0.13 -0.07 0.04 0.14 -0.08 0.17 -0.07 -0.14 0.28 19 8 -0.16 -0.06 0.02 0.17 0.05 0.03 0.00 -0.01 -0.01 20 8 0.26 0.07 -0.03 -0.02 -0.01 0.08 0.04 0.00 -0.02 21 1 0.22 0.31 0.16 0.03 -0.08 -0.19 -0.01 -0.03 0.24 22 8 -0.19 -0.01 -0.05 -0.16 -0.07 -0.08 0.00 0.00 0.00 23 8 -0.04 0.00 0.10 -0.02 0.08 0.05 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 245.8422 254.1364 264.2880 Red. masses -- 1.1561 1.0717 1.7503 Frc consts -- 0.0412 0.0408 0.0720 IR Inten -- 19.1300 30.3485 41.6222 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.03 0.11 -0.04 0.05 -0.10 0.26 -0.01 0.23 2 6 0.01 -0.01 0.02 0.01 0.02 0.02 0.07 0.01 0.03 3 1 0.00 -0.09 -0.03 0.07 0.14 0.09 0.04 -0.20 -0.10 4 1 -0.02 0.06 0.00 0.02 -0.09 0.09 -0.04 0.25 0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 -0.02 6 6 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 0.02 -0.05 7 1 -0.01 -0.03 0.01 -0.01 -0.05 -0.01 0.05 0.05 -0.04 8 1 -0.01 -0.01 0.04 0.01 -0.03 0.02 -0.05 0.00 -0.05 9 6 0.00 0.01 0.02 0.00 -0.02 0.00 0.00 0.07 -0.04 10 1 -0.02 0.00 0.02 0.00 -0.03 0.00 0.01 0.10 -0.04 11 6 0.04 0.00 -0.02 -0.03 0.00 0.01 0.00 0.06 0.01 12 1 0.47 -0.27 -0.11 0.17 -0.15 -0.03 0.06 -0.04 0.00 13 1 -0.14 0.00 0.44 -0.16 -0.02 0.25 -0.03 0.06 0.13 14 1 -0.18 0.23 -0.39 -0.13 0.17 -0.16 -0.02 0.12 -0.03 15 6 -0.02 0.01 -0.03 0.01 0.01 -0.02 -0.07 -0.06 -0.03 16 1 -0.14 -0.06 -0.02 0.38 0.13 -0.10 -0.32 -0.16 0.00 17 1 0.06 0.00 0.06 -0.24 0.09 -0.27 0.06 -0.15 0.10 18 1 0.00 0.09 -0.14 -0.05 -0.16 0.29 -0.09 0.11 -0.20 19 8 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.05 -0.02 -0.01 20 8 0.00 0.00 -0.07 -0.01 0.01 0.01 0.01 -0.04 0.09 21 1 -0.07 -0.08 0.35 0.08 0.12 -0.52 0.14 0.08 -0.63 22 8 0.01 0.02 0.03 0.03 0.00 0.02 -0.08 0.04 -0.02 23 8 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.02 -0.04 0.05 10 11 12 A A A Frequencies -- 278.3078 281.1702 312.4772 Red. masses -- 2.8854 1.9881 2.4283 Frc consts -- 0.1317 0.0926 0.1397 IR Inten -- 8.5545 11.1412 0.2049 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.08 0.00 0.07 -0.13 0.30 -0.11 0.01 -0.18 2 6 0.13 0.04 0.11 -0.01 -0.07 0.08 -0.03 -0.01 -0.04 3 1 0.27 0.20 0.18 -0.01 -0.29 -0.07 -0.01 0.12 0.05 4 1 0.10 -0.10 0.28 -0.06 0.10 0.01 0.02 -0.14 -0.01 5 6 0.06 0.00 0.03 -0.03 0.02 0.05 0.00 -0.05 -0.02 6 6 0.04 -0.07 0.10 -0.02 0.00 0.07 -0.01 0.00 0.01 7 1 0.10 -0.19 0.02 -0.07 0.01 0.09 -0.02 0.01 0.02 8 1 0.02 -0.11 0.24 0.01 0.02 0.04 -0.07 -0.02 0.00 9 6 -0.05 0.01 0.04 0.00 -0.05 0.07 0.02 0.07 0.06 10 1 -0.12 0.03 0.05 -0.04 -0.08 0.08 0.03 0.05 0.05 11 6 -0.08 0.04 -0.01 0.06 -0.06 -0.04 0.19 0.01 -0.05 12 1 -0.18 0.19 0.01 0.02 0.08 -0.03 0.22 0.09 -0.05 13 1 -0.07 0.00 -0.19 0.16 -0.03 -0.20 0.38 0.09 -0.16 14 1 -0.03 -0.01 0.07 0.09 -0.23 -0.01 0.18 -0.25 -0.08 15 6 -0.04 0.03 -0.13 0.00 0.07 -0.05 -0.16 -0.08 -0.07 16 1 0.10 -0.08 -0.27 -0.11 -0.04 -0.08 0.07 -0.07 -0.16 17 1 -0.17 0.10 -0.27 0.07 0.13 0.03 -0.38 -0.11 -0.30 18 1 -0.12 0.10 -0.04 0.03 0.15 -0.20 -0.30 -0.07 0.20 19 8 0.15 0.02 0.01 -0.04 -0.02 0.03 0.01 -0.03 -0.01 20 8 -0.03 -0.02 -0.13 -0.01 0.03 -0.12 0.02 -0.05 0.05 21 1 -0.09 -0.24 0.22 0.08 0.13 -0.64 0.00 -0.05 0.15 22 8 -0.12 -0.04 -0.03 0.05 -0.02 0.04 0.01 0.08 0.07 23 8 -0.05 0.01 0.04 -0.01 0.08 -0.04 -0.06 0.07 0.01 13 14 15 A A A Frequencies -- 357.9973 371.1044 405.4975 Red. masses -- 3.0813 2.5625 2.1366 Frc consts -- 0.2327 0.2079 0.2070 IR Inten -- 0.6262 6.9482 2.4232 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 0.34 -0.09 -0.04 0.11 -0.09 -0.15 0.04 -0.09 2 6 0.06 0.22 0.01 -0.10 0.07 -0.04 -0.10 0.02 0.00 3 1 -0.03 0.28 0.07 -0.30 0.04 0.00 -0.24 0.05 0.07 4 1 -0.10 0.39 0.12 -0.08 0.18 -0.17 -0.03 0.01 -0.11 5 6 0.01 -0.04 -0.05 -0.02 -0.01 0.05 0.00 -0.02 0.11 6 6 -0.05 -0.01 -0.02 0.07 -0.09 0.08 -0.01 0.13 0.00 7 1 -0.13 0.03 0.02 0.20 -0.40 -0.13 -0.05 0.47 0.20 8 1 -0.06 0.00 -0.10 0.10 -0.19 0.45 -0.05 0.22 -0.38 9 6 -0.05 -0.07 0.04 0.02 0.11 -0.01 0.03 -0.02 -0.01 10 1 -0.03 -0.11 0.04 -0.03 0.17 0.00 0.03 -0.01 -0.01 11 6 -0.01 -0.09 -0.03 0.07 0.09 0.00 -0.04 0.03 0.02 12 1 0.03 -0.07 -0.03 0.03 0.13 0.01 -0.04 0.01 0.02 13 1 0.02 -0.07 -0.04 0.14 0.11 -0.07 -0.13 -0.02 0.05 14 1 -0.03 -0.15 -0.06 0.09 0.01 0.04 -0.04 0.14 0.02 15 6 0.15 0.01 -0.10 0.07 0.05 -0.05 -0.04 0.06 -0.11 16 1 0.10 -0.05 -0.12 0.11 -0.01 -0.12 0.01 -0.16 -0.29 17 1 0.24 0.16 0.00 0.07 0.22 -0.03 -0.11 0.23 -0.17 18 1 0.25 -0.02 -0.27 0.12 0.03 -0.14 -0.09 0.20 -0.18 19 8 -0.06 -0.07 -0.04 -0.12 -0.08 0.05 0.06 -0.06 0.09 20 8 0.03 -0.09 0.11 0.00 -0.04 -0.02 0.04 -0.08 0.01 21 1 0.04 0.02 0.08 0.01 0.06 -0.10 0.03 -0.10 0.05 22 8 -0.02 -0.02 0.07 -0.03 0.04 -0.07 0.03 -0.03 -0.03 23 8 -0.08 0.12 -0.01 0.04 -0.11 0.04 0.05 -0.03 -0.03 16 17 18 A A A Frequencies -- 451.6501 530.1865 539.1787 Red. masses -- 3.2066 3.2341 3.2926 Frc consts -- 0.3854 0.5356 0.5640 IR Inten -- 6.0589 9.5329 3.0214 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.01 -0.08 0.00 0.02 -0.28 -0.20 -0.17 0.15 2 6 0.07 0.00 -0.07 0.09 0.00 -0.15 0.03 -0.03 -0.03 3 1 0.05 0.01 -0.06 -0.23 -0.01 -0.07 0.23 -0.12 -0.15 4 1 0.08 0.01 -0.08 0.25 0.05 -0.45 0.13 -0.19 -0.06 5 6 0.05 0.01 -0.06 0.17 0.00 0.08 -0.01 0.19 -0.05 6 6 0.01 0.04 0.06 0.17 0.02 -0.01 0.05 0.05 0.00 7 1 -0.21 0.10 0.15 0.28 0.04 -0.03 0.07 -0.29 -0.19 8 1 -0.02 0.07 -0.09 0.17 0.01 0.01 0.22 0.00 0.35 9 6 0.12 -0.02 0.22 0.04 -0.06 -0.09 0.02 -0.03 -0.02 10 1 0.08 0.05 0.22 0.05 -0.14 -0.10 0.06 -0.08 -0.03 11 6 0.02 0.18 -0.01 -0.06 -0.07 0.00 -0.03 -0.03 0.00 12 1 0.18 0.54 -0.03 -0.18 -0.19 0.02 -0.08 -0.05 0.01 13 1 -0.28 -0.03 -0.18 -0.13 -0.09 0.07 -0.10 -0.06 0.02 14 1 -0.08 0.34 -0.17 0.00 0.08 0.11 -0.01 0.06 0.04 15 6 -0.02 -0.04 0.01 -0.02 -0.04 0.00 -0.09 0.24 0.05 16 1 -0.07 0.00 0.07 -0.07 -0.14 -0.04 -0.11 0.21 0.04 17 1 -0.02 -0.17 0.01 -0.10 -0.19 -0.09 -0.13 0.16 0.00 18 1 -0.07 -0.01 0.07 -0.17 0.15 0.09 -0.16 0.32 0.09 19 8 -0.11 -0.02 -0.04 -0.11 -0.02 0.13 0.00 -0.10 -0.10 20 8 0.00 0.01 0.02 -0.03 0.06 -0.05 0.06 -0.18 0.08 21 1 0.00 0.11 -0.04 -0.02 0.09 -0.11 0.06 -0.07 0.06 22 8 -0.05 -0.20 -0.05 -0.05 0.00 0.07 -0.01 -0.03 0.03 23 8 0.01 0.02 -0.03 -0.10 0.09 0.03 -0.03 0.04 0.00 19 20 21 A A A Frequencies -- 603.0666 785.2777 815.0392 Red. masses -- 3.6704 3.3102 3.3751 Frc consts -- 0.7865 1.2027 1.3210 IR Inten -- 5.1481 2.4583 3.5300 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.03 -0.13 -0.15 -0.03 0.16 -0.09 -0.03 0.07 2 6 0.17 0.02 -0.12 -0.13 0.00 0.09 -0.04 0.00 0.03 3 1 0.16 0.02 -0.11 -0.06 -0.01 0.07 0.00 -0.02 0.01 4 1 0.18 0.03 -0.13 -0.16 -0.02 0.16 -0.03 -0.05 0.05 5 6 0.10 0.04 -0.02 0.02 0.02 0.01 0.00 -0.02 0.00 6 6 -0.09 0.08 0.20 0.10 0.21 0.17 0.16 -0.12 0.08 7 1 -0.19 0.13 0.24 0.27 -0.02 0.01 -0.10 0.32 0.39 8 1 -0.14 0.10 0.07 0.20 0.17 0.43 0.20 0.07 -0.50 9 6 -0.18 0.05 0.07 0.01 0.02 -0.05 0.13 -0.13 0.07 10 1 -0.42 0.07 0.12 -0.09 -0.13 -0.03 -0.15 0.13 0.13 11 6 -0.08 -0.09 -0.01 -0.02 -0.03 -0.03 -0.01 -0.09 0.00 12 1 -0.04 -0.15 -0.02 -0.21 -0.19 0.01 0.01 0.12 0.01 13 1 0.15 0.04 0.00 -0.08 -0.04 0.09 -0.22 -0.25 -0.15 14 1 -0.09 -0.34 -0.03 0.08 0.15 0.15 -0.04 0.03 -0.04 15 6 -0.03 0.00 0.00 0.06 -0.17 -0.06 -0.02 0.04 0.01 16 1 -0.09 -0.03 0.00 0.03 -0.30 -0.13 0.02 0.06 0.02 17 1 -0.09 -0.18 -0.07 0.01 -0.24 -0.12 0.01 0.10 0.05 18 1 -0.17 0.15 0.11 -0.03 -0.05 -0.04 0.04 -0.03 -0.02 19 8 -0.08 -0.03 -0.01 -0.03 0.01 -0.19 -0.03 0.01 -0.12 20 8 0.00 -0.01 0.01 -0.01 0.02 0.03 0.00 0.00 0.02 21 1 0.01 0.07 -0.01 -0.01 0.09 0.02 0.00 0.07 0.01 22 8 0.08 0.09 -0.07 0.02 -0.04 0.02 -0.08 0.23 -0.09 23 8 0.12 -0.12 -0.02 0.00 0.01 -0.01 -0.02 -0.02 0.04 22 23 24 A A A Frequencies -- 889.6634 895.8535 948.5379 Red. masses -- 2.8848 1.7330 1.9613 Frc consts -- 1.3453 0.8194 1.0397 IR Inten -- 9.6017 0.5757 7.7456 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.03 -0.15 0.20 0.02 -0.03 -0.22 -0.05 0.13 2 6 0.04 -0.04 0.05 0.03 -0.01 -0.08 -0.06 0.02 0.05 3 1 -0.31 -0.02 0.16 0.23 0.05 -0.09 -0.04 -0.04 0.00 4 1 0.14 0.05 -0.20 -0.12 0.00 0.16 0.01 -0.05 -0.01 5 6 0.08 -0.12 0.13 -0.07 -0.04 -0.02 0.03 0.05 -0.06 6 6 0.01 -0.10 -0.03 0.03 -0.05 0.13 0.17 -0.06 -0.03 7 1 0.09 0.11 0.07 0.02 0.21 0.27 0.19 0.22 0.11 8 1 -0.13 -0.10 -0.20 -0.04 0.02 -0.17 0.15 0.01 -0.29 9 6 -0.07 0.04 -0.02 -0.01 -0.02 -0.09 -0.09 0.07 0.04 10 1 -0.05 -0.03 -0.03 -0.20 -0.24 -0.06 -0.13 0.06 0.05 11 6 -0.01 0.07 0.01 0.06 0.10 -0.04 -0.09 0.04 0.02 12 1 0.06 -0.07 -0.01 -0.22 -0.28 0.01 0.14 -0.07 -0.03 13 1 0.22 0.22 0.09 0.13 0.20 0.24 0.30 0.26 0.05 14 1 -0.01 -0.14 -0.01 0.24 0.26 0.27 -0.17 -0.41 -0.13 15 6 -0.01 0.09 0.12 -0.05 0.04 0.00 0.00 0.00 -0.07 16 1 0.07 -0.26 -0.18 0.01 0.20 0.09 -0.06 0.29 0.16 17 1 -0.14 0.37 0.00 0.04 0.12 0.09 0.11 -0.23 0.03 18 1 -0.09 0.35 -0.03 0.09 -0.17 -0.04 0.04 -0.19 0.06 19 8 -0.02 0.01 -0.22 -0.01 0.01 0.01 -0.02 0.02 0.02 20 8 -0.02 0.06 0.03 0.01 -0.02 0.00 0.01 -0.04 -0.01 21 1 -0.02 0.10 0.02 0.00 0.01 0.00 0.01 0.00 -0.01 22 8 0.02 -0.07 0.03 0.00 -0.04 0.02 0.02 -0.07 0.02 23 8 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 949.9639 974.6014 1012.2765 Red. masses -- 1.4130 1.7167 5.9443 Frc consts -- 0.7513 0.9607 3.5888 IR Inten -- 0.3019 0.9302 4.3545 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.12 0.26 0.42 0.09 -0.20 -0.07 0.01 -0.14 2 6 0.04 0.09 -0.06 0.01 -0.07 -0.07 0.09 -0.01 0.05 3 1 0.37 -0.11 -0.29 0.09 0.11 0.03 -0.31 -0.05 0.12 4 1 0.19 -0.18 -0.07 -0.26 0.10 0.22 0.28 0.06 -0.33 5 6 -0.07 0.03 0.05 -0.07 -0.10 0.01 -0.02 -0.04 0.06 6 6 0.03 0.00 -0.01 0.08 0.08 0.02 -0.03 0.02 0.02 7 1 0.08 0.05 0.00 0.41 0.11 -0.05 0.06 0.01 -0.01 8 1 0.06 0.01 -0.03 0.03 0.03 0.12 -0.12 -0.03 0.10 9 6 -0.01 0.01 0.01 0.01 0.09 0.02 0.01 0.03 -0.01 10 1 0.02 0.04 0.00 0.17 0.19 -0.01 0.05 0.04 -0.02 11 6 -0.02 0.00 0.01 -0.05 -0.08 0.02 0.02 -0.04 -0.01 12 1 0.06 0.03 0.00 0.09 0.15 0.00 -0.05 0.04 0.01 13 1 0.03 0.02 -0.02 -0.13 -0.17 -0.16 -0.13 -0.13 -0.05 14 1 -0.05 -0.09 -0.05 -0.16 -0.14 -0.17 0.02 0.11 0.00 15 6 -0.03 -0.09 0.04 -0.07 0.05 0.02 -0.05 -0.06 0.02 16 1 0.20 -0.28 -0.19 0.03 0.15 0.05 0.12 -0.03 -0.03 17 1 -0.04 0.42 0.07 0.01 0.24 0.11 0.04 0.22 0.13 18 1 0.16 -0.17 -0.26 0.08 -0.14 -0.06 0.17 -0.29 -0.15 19 8 0.00 -0.02 0.00 0.01 -0.01 -0.01 -0.11 0.41 0.00 20 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.08 -0.34 -0.07 21 1 -0.01 0.01 0.00 -0.01 0.01 0.01 0.07 0.16 -0.06 22 8 0.00 -0.01 0.00 0.02 -0.02 0.01 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1030.6934 1076.6020 1116.3040 Red. masses -- 1.4777 1.7731 2.1311 Frc consts -- 0.9249 1.2109 1.5647 IR Inten -- 0.9137 8.9759 2.7325 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.01 0.07 -0.19 -0.07 0.24 0.06 0.01 -0.03 2 6 -0.07 -0.02 -0.08 -0.05 0.06 -0.01 -0.03 -0.03 0.00 3 1 0.32 0.09 -0.11 0.21 -0.04 -0.15 -0.03 0.03 0.04 4 1 -0.32 -0.02 0.36 -0.03 -0.12 0.11 -0.11 0.02 0.09 5 6 0.00 0.01 0.01 0.06 -0.03 -0.01 0.02 0.00 -0.07 6 6 0.01 -0.02 -0.02 -0.01 -0.09 0.03 0.05 0.01 -0.07 7 1 0.03 0.01 -0.01 0.09 0.15 0.13 -0.29 -0.13 -0.05 8 1 0.17 0.05 -0.05 -0.39 -0.17 -0.16 -0.05 -0.04 -0.02 9 6 -0.01 -0.05 -0.01 -0.02 0.16 -0.04 0.12 0.12 0.16 10 1 0.04 -0.03 -0.02 0.03 0.23 -0.04 -0.10 -0.01 0.20 11 6 -0.02 0.04 0.03 0.05 -0.10 -0.02 -0.08 -0.04 -0.14 12 1 0.13 0.05 0.00 -0.17 0.08 0.02 -0.38 -0.57 -0.09 13 1 0.14 0.13 0.00 -0.32 -0.32 -0.10 0.03 0.09 0.22 14 1 -0.06 -0.15 -0.06 0.05 0.27 0.00 0.11 -0.07 0.19 15 6 0.09 -0.01 0.06 0.04 0.03 0.00 -0.01 -0.01 0.06 16 1 -0.04 -0.37 -0.15 -0.06 -0.01 0.02 0.08 -0.16 -0.10 17 1 -0.13 -0.10 -0.17 -0.01 -0.14 -0.07 -0.08 0.23 0.01 18 1 -0.18 0.43 0.09 -0.11 0.20 0.11 0.01 0.08 -0.10 19 8 -0.03 0.07 0.03 -0.02 0.01 0.01 0.00 0.01 0.04 20 8 0.01 -0.05 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 21 1 0.01 0.03 -0.02 0.00 0.02 -0.01 0.00 -0.04 -0.01 22 8 -0.01 0.01 -0.01 0.03 -0.05 0.03 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1151.3186 1202.5319 1231.3397 Red. masses -- 1.7354 2.1971 2.3852 Frc consts -- 1.3553 1.8719 2.1307 IR Inten -- 25.1578 25.8265 18.1515 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.03 0.10 0.12 0.06 -0.24 -0.06 -0.05 0.14 2 6 0.00 0.04 -0.01 0.04 -0.07 0.04 -0.08 -0.02 0.01 3 1 0.09 -0.03 -0.08 -0.23 0.05 0.18 -0.07 0.06 0.07 4 1 0.05 -0.06 0.00 -0.01 0.16 -0.09 -0.25 -0.01 0.27 5 6 0.02 -0.04 0.04 -0.07 0.16 -0.09 0.26 0.01 -0.13 6 6 -0.08 -0.01 0.09 0.00 -0.07 0.10 0.01 0.04 0.03 7 1 0.01 0.04 0.10 -0.46 0.01 0.26 -0.21 -0.15 -0.02 8 1 -0.30 -0.08 0.09 0.22 0.10 -0.18 -0.40 -0.11 0.03 9 6 0.17 0.00 -0.04 0.04 0.09 -0.13 -0.02 -0.06 -0.07 10 1 0.65 -0.07 -0.14 0.20 0.29 -0.16 -0.06 -0.13 -0.07 11 6 -0.10 0.01 -0.01 -0.03 -0.03 0.03 0.00 0.02 0.06 12 1 0.09 -0.20 -0.06 0.07 0.06 0.00 0.15 0.16 0.03 13 1 0.21 0.19 0.01 0.01 -0.03 -0.11 0.05 0.02 -0.07 14 1 -0.12 -0.36 -0.07 -0.11 -0.06 -0.12 -0.06 -0.04 -0.07 15 6 0.00 0.02 -0.03 0.01 -0.06 0.05 -0.11 -0.01 0.06 16 1 -0.06 0.13 0.07 0.08 -0.25 -0.13 0.25 0.05 -0.06 17 1 0.05 -0.11 0.01 -0.09 0.08 -0.06 -0.01 0.40 0.17 18 1 -0.02 -0.04 0.07 0.03 0.04 -0.12 0.14 -0.14 -0.26 19 8 -0.01 0.00 -0.02 0.01 -0.02 0.01 -0.02 0.00 0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.03 0.00 0.00 -0.04 0.00 0.01 -0.07 -0.04 22 8 -0.03 0.01 -0.01 0.04 -0.05 0.01 -0.01 0.01 0.01 23 8 0.00 0.00 0.00 -0.04 0.02 0.03 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 1271.3365 1280.7637 1310.8264 Red. masses -- 2.1786 7.3420 2.0139 Frc consts -- 2.0747 7.0958 2.0389 IR Inten -- 21.5870 11.4805 13.4737 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.00 0.09 -0.21 -0.03 0.02 0.18 0.02 -0.06 2 6 -0.04 -0.02 -0.07 0.02 0.04 0.04 -0.02 -0.07 -0.02 3 1 0.20 0.10 -0.04 -0.12 -0.10 -0.02 0.04 0.16 0.12 4 1 -0.13 -0.06 0.15 0.09 -0.02 -0.06 -0.15 0.13 0.04 5 6 0.09 0.03 0.22 -0.02 -0.10 -0.15 0.07 0.20 0.06 6 6 -0.02 0.00 -0.05 0.00 0.06 0.02 -0.06 -0.08 -0.03 7 1 -0.59 -0.24 -0.03 0.37 0.11 -0.05 0.47 0.24 0.01 8 1 0.20 0.06 0.00 -0.19 -0.03 0.10 -0.09 -0.08 -0.08 9 6 0.03 0.03 -0.03 -0.04 -0.06 0.06 -0.08 0.00 0.09 10 1 -0.21 0.22 0.02 0.19 -0.37 0.00 0.53 -0.21 -0.04 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.05 12 1 -0.02 -0.03 0.00 0.02 0.04 0.00 -0.13 -0.03 -0.01 13 1 0.01 0.00 -0.03 0.06 0.07 0.07 -0.07 -0.02 0.13 14 1 -0.02 0.00 -0.02 0.03 0.03 0.04 0.10 0.08 0.08 15 6 -0.04 -0.01 -0.07 0.02 0.02 0.05 -0.03 -0.04 -0.01 16 1 0.02 0.17 0.04 -0.04 -0.04 0.01 0.13 -0.05 -0.08 17 1 0.17 -0.11 0.14 -0.12 0.11 -0.08 0.06 -0.04 0.07 18 1 0.06 -0.29 0.06 -0.04 0.18 -0.04 0.10 -0.18 -0.10 19 8 0.00 0.00 -0.04 0.00 0.01 0.03 0.00 -0.02 -0.02 20 8 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 21 1 -0.01 0.15 0.02 0.01 -0.12 -0.03 -0.01 0.11 0.02 22 8 0.08 -0.03 -0.05 0.31 -0.03 -0.34 0.00 0.02 -0.03 23 8 -0.07 0.01 0.07 -0.29 0.04 0.29 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1349.6149 1373.3406 1396.3430 Red. masses -- 1.3074 1.2513 1.1337 Frc consts -- 1.4030 1.3905 1.3024 IR Inten -- 2.6704 9.7907 58.2465 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.03 0.09 0.00 0.00 -0.02 0.06 0.02 0.00 2 6 -0.01 0.03 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 3 1 -0.06 -0.05 -0.03 0.01 0.04 0.04 0.03 0.01 0.00 4 1 0.01 -0.08 0.07 -0.02 0.07 -0.03 0.01 -0.01 -0.02 5 6 0.07 -0.08 -0.04 0.00 0.05 -0.01 0.00 0.01 0.03 6 6 -0.05 -0.01 0.03 -0.04 0.00 0.00 -0.02 -0.01 -0.01 7 1 -0.03 -0.02 0.01 0.33 0.09 -0.05 0.05 0.05 0.01 8 1 0.57 0.23 -0.01 -0.28 -0.10 0.04 0.02 0.00 0.02 9 6 -0.08 -0.03 0.02 0.06 -0.10 -0.01 0.01 0.00 0.00 10 1 0.45 0.48 -0.07 -0.31 0.76 0.09 -0.05 0.00 0.01 11 6 0.01 0.00 -0.05 -0.04 0.01 -0.04 0.00 0.00 0.00 12 1 -0.09 -0.02 -0.03 0.10 -0.04 -0.06 0.01 0.00 0.00 13 1 0.02 0.05 0.12 0.11 0.11 0.05 0.00 0.00 -0.01 14 1 0.10 0.12 0.10 0.08 0.02 0.15 0.00 0.00 0.00 15 6 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 16 1 0.01 0.12 0.07 0.00 -0.03 -0.01 0.00 -0.08 -0.07 17 1 0.02 0.16 0.05 -0.02 -0.01 -0.02 0.02 -0.10 0.02 18 1 -0.05 0.06 0.01 0.02 -0.02 -0.02 0.05 -0.11 0.03 19 8 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.05 0.03 -0.02 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.03 0.02 21 1 0.01 -0.08 -0.03 0.00 0.05 0.01 0.12 -0.94 -0.17 22 8 0.00 0.00 0.01 0.02 -0.01 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1408.2080 1415.2173 1419.5884 Red. masses -- 1.3089 1.2786 1.5289 Frc consts -- 1.5293 1.5088 1.8153 IR Inten -- 16.2711 8.0630 24.8902 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.24 -0.28 -0.08 -0.07 0.08 -0.09 -0.06 0.05 2 6 -0.11 0.00 0.09 0.03 0.00 -0.03 0.04 0.00 -0.03 3 1 0.49 -0.14 -0.19 -0.14 0.04 0.05 -0.14 0.00 0.02 4 1 0.23 -0.05 -0.41 -0.06 0.01 0.12 -0.06 0.00 0.12 5 6 0.03 -0.03 -0.03 -0.02 0.00 0.02 -0.05 -0.01 0.02 6 6 0.01 0.01 0.01 0.03 0.01 0.00 0.13 0.05 0.01 7 1 -0.05 -0.05 -0.01 -0.09 -0.06 -0.01 -0.30 -0.21 -0.03 8 1 0.01 0.02 -0.03 -0.08 -0.03 -0.04 -0.40 -0.11 -0.09 9 6 -0.01 0.00 0.00 0.00 0.02 0.01 -0.10 -0.06 0.01 10 1 0.08 0.03 -0.02 0.06 -0.12 -0.01 0.37 0.26 -0.07 11 6 -0.02 -0.03 -0.01 -0.07 -0.12 -0.03 0.04 0.04 -0.02 12 1 0.04 0.12 -0.02 0.20 0.49 -0.06 -0.13 -0.04 0.01 13 1 0.12 0.07 0.06 0.46 0.26 0.21 -0.14 -0.03 0.11 14 1 0.02 0.12 0.06 0.07 0.47 0.20 0.04 -0.12 -0.01 15 6 -0.02 0.06 0.02 0.01 0.00 0.00 0.00 0.07 0.01 16 1 0.08 -0.16 -0.17 -0.04 -0.03 0.00 -0.10 -0.29 -0.19 17 1 0.01 -0.22 0.03 0.00 -0.02 -0.01 -0.01 -0.26 -0.03 18 1 0.12 -0.14 -0.05 0.00 -0.02 0.03 0.15 -0.27 0.09 19 8 0.00 0.00 0.01 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 1 -0.01 0.10 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1433.3706 1470.2847 1485.5483 Red. masses -- 1.3413 1.0820 1.0644 Frc consts -- 1.6236 1.3781 1.3839 IR Inten -- 2.2591 5.2313 4.3861 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.08 -0.12 -0.04 0.04 -0.13 -0.02 0.08 -0.21 2 6 -0.04 -0.02 0.02 0.01 0.01 0.00 0.02 0.02 0.01 3 1 0.24 0.01 -0.04 -0.07 -0.17 -0.10 -0.10 -0.25 -0.15 4 1 0.06 0.05 -0.19 -0.04 -0.06 0.14 -0.03 -0.09 0.17 5 6 -0.03 0.03 0.03 -0.01 0.00 0.00 -0.03 0.01 0.02 6 6 0.08 0.02 -0.01 0.03 -0.02 -0.07 0.01 0.01 0.03 7 1 -0.23 -0.04 0.04 -0.24 0.49 0.30 0.08 -0.23 -0.13 8 1 -0.31 -0.13 0.04 0.02 -0.20 0.60 -0.10 0.05 -0.27 9 6 -0.05 -0.03 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 10 1 0.18 0.08 -0.04 0.04 0.04 -0.01 -0.01 0.03 0.01 11 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 12 1 -0.04 0.07 0.00 0.07 0.02 -0.02 -0.09 0.07 0.02 13 1 -0.01 0.02 0.09 -0.02 -0.01 0.01 -0.01 0.02 0.11 14 1 0.02 -0.01 0.02 0.05 -0.01 0.08 -0.02 -0.06 -0.05 15 6 0.04 -0.10 -0.03 -0.02 0.01 0.01 -0.03 -0.03 0.00 16 1 -0.13 0.33 0.35 0.21 0.05 -0.06 0.51 0.19 -0.08 17 1 -0.06 0.42 -0.09 0.05 -0.17 0.06 0.21 -0.24 0.22 18 1 -0.21 0.30 0.02 0.00 0.10 -0.11 -0.15 0.34 -0.15 19 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.16 -0.02 0.00 0.02 0.01 0.01 -0.06 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1495.7386 1496.9998 1502.5628 Red. masses -- 1.0629 1.0510 1.0619 Frc consts -- 1.4011 1.3877 1.4125 IR Inten -- 3.8658 4.2887 1.5394 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.00 0.07 -0.41 -0.12 -0.06 0.12 -0.14 0.44 2 6 -0.01 0.00 0.00 0.02 -0.04 0.01 -0.01 -0.02 -0.03 3 1 -0.03 0.03 0.03 0.33 0.20 0.08 0.05 0.44 0.28 4 1 0.04 -0.06 -0.02 -0.18 0.53 -0.17 0.13 0.03 -0.28 5 6 0.01 0.00 -0.01 0.00 -0.03 -0.01 -0.03 -0.03 0.00 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 1 0.02 0.07 0.03 -0.04 0.04 0.03 -0.06 -0.01 0.01 8 1 0.05 0.00 0.07 0.05 0.00 0.06 0.00 0.00 0.02 9 6 0.04 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 10 1 -0.12 0.00 0.01 -0.01 0.00 0.00 0.04 0.02 -0.01 11 6 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.36 0.47 0.07 -0.09 0.07 0.02 0.06 -0.02 -0.02 13 1 -0.12 0.05 0.61 0.00 0.02 0.09 -0.02 -0.01 -0.02 14 1 -0.07 -0.36 -0.18 -0.03 -0.04 -0.06 0.03 0.00 0.06 15 6 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.02 0.00 0.03 16 1 -0.07 0.00 0.04 0.13 -0.09 -0.15 0.30 0.18 0.01 17 1 -0.09 0.00 -0.09 0.26 0.03 0.27 -0.07 -0.30 -0.06 18 1 0.07 -0.05 -0.06 -0.16 0.05 0.25 0.05 0.21 -0.34 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 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1506.8279 1525.0811 3053.9443 Red. masses -- 1.0480 1.0592 1.0357 Frc consts -- 1.4020 1.4514 5.6915 IR Inten -- 7.0867 8.2271 14.2134 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 -0.02 0.35 0.02 0.27 -0.13 0.48 0.16 2 6 0.00 0.00 0.00 -0.03 0.01 -0.01 0.04 0.01 -0.03 3 1 0.01 -0.01 -0.01 -0.18 0.11 0.11 0.13 -0.31 0.44 4 1 0.00 0.01 0.00 0.21 -0.33 -0.08 -0.48 -0.26 -0.30 5 6 0.00 0.00 0.00 -0.02 0.02 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 7 1 -0.02 -0.06 -0.02 0.01 0.07 0.04 -0.02 0.05 -0.08 8 1 0.04 0.04 -0.08 -0.06 -0.04 0.07 0.02 -0.05 -0.01 9 6 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.02 -0.10 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 11 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.50 0.13 -0.12 -0.03 0.01 0.01 0.00 0.00 -0.01 13 1 -0.38 -0.15 0.17 0.02 0.01 0.01 0.00 -0.01 0.00 14 1 0.30 -0.34 0.53 -0.02 0.00 -0.03 -0.01 0.00 0.00 15 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.00 -0.01 0.00 16 1 -0.02 -0.03 -0.02 0.07 -0.17 -0.17 -0.02 0.04 -0.06 17 1 0.04 0.05 0.04 0.33 0.18 0.34 -0.04 -0.01 0.04 18 1 -0.03 -0.01 0.07 -0.25 0.03 0.42 0.07 0.03 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3055.9297 3065.1371 3069.2069 Red. masses -- 1.0361 1.0388 1.0613 Frc consts -- 5.7010 5.7501 5.8901 IR Inten -- 11.7111 15.2129 10.2401 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 -0.04 -0.02 -0.02 0.08 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.03 -0.04 0.01 -0.03 0.05 4 1 0.00 0.00 0.00 0.03 0.02 0.02 -0.08 -0.05 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.07 7 1 -0.02 0.03 -0.05 0.07 -0.14 0.24 0.19 -0.40 0.69 8 1 0.02 -0.04 -0.01 -0.05 0.14 0.03 -0.14 0.39 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.09 11 6 -0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.13 -0.03 0.67 0.00 0.00 0.02 0.01 0.00 0.05 13 1 -0.27 0.45 -0.11 -0.01 0.01 0.00 -0.01 0.02 -0.01 14 1 0.42 0.00 -0.25 0.01 0.00 -0.01 0.03 0.00 -0.02 15 6 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.02 0.01 16 1 0.00 0.00 0.00 -0.18 0.29 -0.42 0.06 -0.10 0.14 17 1 0.00 0.00 0.00 -0.34 -0.03 0.32 0.12 0.01 -0.12 18 1 0.00 0.00 0.00 0.48 0.27 0.24 -0.17 -0.09 -0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 8 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 -- 3107.8104 3123.0402 3131.4067 Red. masses -- 1.0864 1.0991 1.1025 Frc consts -- 6.1821 6.3159 6.3696 IR Inten -- 1.4271 2.9240 11.0256 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 0.02 -0.09 -0.03 -0.04 0.10 0.02 2 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.05 0.00 -0.07 3 1 0.00 0.00 0.00 0.03 -0.07 0.11 0.15 -0.39 0.53 4 1 -0.01 -0.01 -0.01 0.02 0.02 0.01 0.53 0.29 0.32 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.03 -0.08 0.01 0.00 0.01 0.00 7 1 0.00 -0.01 0.02 -0.10 0.20 -0.38 0.02 -0.03 0.05 8 1 -0.06 0.16 0.04 -0.28 0.77 0.22 0.02 -0.06 -0.02 9 6 -0.02 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.19 -0.03 0.91 -0.02 0.00 -0.09 0.00 0.00 0.01 11 6 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 12 1 -0.03 0.01 -0.19 0.02 0.00 0.12 -0.01 0.00 -0.04 13 1 -0.10 0.16 -0.03 0.07 -0.12 0.03 -0.02 0.04 -0.01 14 1 0.12 0.00 -0.07 0.01 0.00 -0.01 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.05 0.08 -0.11 17 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 18 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.12 -0.07 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 8 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 -- 3137.2729 3138.2536 3143.5163 Red. masses -- 1.1011 1.1020 1.1027 Frc consts -- 6.3854 6.3943 6.4200 IR Inten -- 12.8790 21.7856 25.7759 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.28 0.10 -0.20 0.70 0.25 0.00 0.01 0.00 2 6 0.00 -0.03 0.00 0.01 -0.08 0.00 -0.01 0.00 -0.02 3 1 -0.03 0.07 -0.11 -0.09 0.22 -0.33 0.03 -0.08 0.12 4 1 0.11 0.05 0.07 0.22 0.11 0.14 0.11 0.06 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 -0.03 0.05 -0.02 0.04 -0.08 0.01 -0.02 0.03 8 1 0.03 -0.07 -0.02 -0.05 0.14 0.04 0.01 -0.04 -0.01 9 6 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.06 -0.01 0.29 -0.02 0.00 -0.12 0.01 0.00 0.03 11 6 -0.02 0.04 -0.06 0.01 -0.02 0.02 0.00 0.00 0.00 12 1 0.11 -0.01 0.59 -0.04 0.01 -0.22 0.01 0.00 0.03 13 1 0.30 -0.52 0.11 -0.11 0.18 -0.04 0.01 -0.02 0.00 14 1 -0.16 0.01 0.08 0.08 0.00 -0.04 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 -0.05 16 1 -0.01 0.02 -0.03 0.01 -0.02 0.03 0.19 -0.33 0.45 17 1 -0.01 0.00 0.01 -0.02 0.00 0.02 0.17 0.02 -0.19 18 1 -0.03 -0.02 -0.01 0.02 0.01 0.01 0.58 0.33 0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 8 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 -- 3150.4707 3153.9394 3839.1949 Red. masses -- 1.1027 1.1022 1.0685 Frc consts -- 6.4485 6.4597 9.2789 IR Inten -- 9.5692 13.0159 42.0416 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 -0.01 0.02 -0.03 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 -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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 8 1 0.02 -0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.00 11 6 -0.08 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.01 -0.21 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.23 -0.41 0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.72 0.01 -0.42 0.02 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.04 -0.03 0.07 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 -0.19 0.29 -0.40 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 0.60 0.04 -0.56 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.12 0.07 0.08 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 -0.06 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.04 0.18 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 920.635592121.831512469.64248 X 0.99865 0.05143 -0.00772 Y -0.05124 0.99841 0.02356 Z 0.00892 -0.02313 0.99969 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09408 0.04082 0.03507 Rotational constants (GHZ): 1.96032 0.85056 0.73077 Zero-point vibrational energy 508679.0 (Joules/Mol) 121.57720 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.12 92.32 123.01 229.63 264.59 (Kelvin) 317.08 353.71 365.65 380.25 400.42 404.54 449.58 515.08 533.94 583.42 649.82 762.82 775.76 867.68 1129.84 1172.66 1280.03 1288.93 1364.73 1366.78 1402.23 1456.44 1482.94 1548.99 1606.11 1656.49 1730.17 1771.62 1829.17 1842.73 1885.98 1941.79 1975.93 2009.02 2026.09 2036.18 2042.47 2062.30 2115.41 2137.37 2152.03 2153.85 2161.85 2167.99 2194.25 4393.94 4396.80 4410.04 4415.90 4471.44 4493.35 4505.39 4513.83 4515.24 4522.81 4532.82 4537.81 5523.74 Zero-point correction= 0.193746 (Hartree/Particle) Thermal correction to Energy= 0.205977 Thermal correction to Enthalpy= 0.206921 Thermal correction to Gibbs Free Energy= 0.155154 Sum of electronic and zero-point Energies= -536.992918 Sum of electronic and thermal Energies= -536.980686 Sum of electronic and thermal Enthalpies= -536.979742 Sum of electronic and thermal Free Energies= -537.031509 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.253 44.292 108.953 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.957 Vibrational 127.475 38.330 36.710 Vibration 1 0.595 1.979 5.014 Vibration 2 0.597 1.971 4.325 Vibration 3 0.601 1.959 3.761 Vibration 4 0.621 1.892 2.555 Vibration 5 0.631 1.862 2.288 Vibration 6 0.647 1.810 1.956 Vibration 7 0.660 1.770 1.760 Vibration 8 0.665 1.756 1.702 Vibration 9 0.671 1.738 1.633 Vibration 10 0.679 1.714 1.544 Vibration 11 0.681 1.708 1.527 Vibration 12 0.701 1.650 1.349 Vibration 13 0.733 1.559 1.131 Vibration 14 0.743 1.532 1.075 Vibration 15 0.770 1.458 0.943 Vibration 16 0.810 1.357 0.791 Vibration 17 0.885 1.183 0.587 Vibration 18 0.894 1.163 0.567 Vibration 19 0.961 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.430696D-71 -71.365829 -164.325894 Total V=0 0.563346D+18 17.750775 40.872670 Vib (Bot) 0.382814D-85 -85.417012 -196.679938 Vib (Bot) 1 0.456912D+01 0.659832 1.519320 Vib (Bot) 2 0.321661D+01 0.507399 1.168330 Vib (Bot) 3 0.240665D+01 0.381413 0.878236 Vib (Bot) 4 0.126685D+01 0.102727 0.236537 Vib (Bot) 5 0.109069D+01 0.037701 0.086810 Vib (Bot) 6 0.897401D+00 -0.047013 -0.108253 Vib (Bot) 7 0.795443D+00 -0.099391 -0.228856 Vib (Bot) 8 0.766465D+00 -0.115508 -0.265966 Vib (Bot) 9 0.733364D+00 -0.134680 -0.310113 Vib (Bot) 10 0.691440D+00 -0.160246 -0.368980 Vib (Bot) 11 0.683369D+00 -0.165345 -0.380720 Vib (Bot) 12 0.604269D+00 -0.218770 -0.503736 Vib (Bot) 13 0.512670D+00 -0.290162 -0.668122 Vib (Bot) 14 0.490217D+00 -0.309612 -0.712907 Vib (Bot) 15 0.437774D+00 -0.358750 -0.826052 Vib (Bot) 16 0.379182D+00 -0.421153 -0.969740 Vib (Bot) 17 0.301594D+00 -0.520577 -1.198673 Vib (Bot) 18 0.294073D+00 -0.531545 -1.223927 Vib (Bot) 19 0.246820D+00 -0.607620 -1.399098 Vib (V=0) 0.500716D+04 3.699592 8.518625 Vib (V=0) 1 0.509639D+01 0.707263 1.628533 Vib (V=0) 2 0.375524D+01 0.574638 1.323153 Vib (V=0) 3 0.295804D+01 0.471004 1.084528 Vib (V=0) 4 0.186195D+01 0.269969 0.621627 Vib (V=0) 5 0.169983D+01 0.230407 0.530531 Vib (V=0) 6 0.152729D+01 0.183922 0.423496 Vib (V=0) 7 0.143954D+01 0.158223 0.364322 Vib (V=0) 8 0.141513D+01 0.150797 0.347224 Vib (V=0) 9 0.138759D+01 0.142262 0.327571 Vib (V=0) 10 0.135328D+01 0.131388 0.302532 Vib (V=0) 11 0.134675D+01 0.129288 0.297698 Vib (V=0) 12 0.128431D+01 0.108670 0.250221 Vib (V=0) 13 0.121612D+01 0.084977 0.195667 Vib (V=0) 14 0.120022D+01 0.079262 0.182508 Vib (V=0) 15 0.116456D+01 0.066164 0.152347 Vib (V=0) 16 0.112752D+01 0.052123 0.120019 Vib (V=0) 17 0.108392D+01 0.034996 0.080581 Vib (V=0) 18 0.108007D+01 0.033451 0.077024 Vib (V=0) 19 0.105760D+01 0.024322 0.056004 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.786254D+06 5.895563 13.575035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005060 -0.000015333 -0.000004566 2 6 -0.000015146 0.000022810 0.000007786 3 1 -0.000003123 0.000002152 -0.000012410 4 1 0.000011095 0.000008946 0.000009490 5 6 -0.000004861 -0.000011109 0.000047186 6 6 0.000008966 -0.000009766 -0.000027738 7 1 -0.000004130 0.000008196 -0.000002053 8 1 0.000013827 -0.000011978 -0.000011962 9 6 0.000033195 -0.000011564 -0.000000048 10 1 -0.000007276 0.000001550 0.000000770 11 6 0.000006571 0.000007598 0.000003478 12 1 -0.000002865 0.000002039 -0.000013573 13 1 0.000009414 -0.000011773 0.000003707 14 1 -0.000011497 0.000005044 0.000007641 15 6 -0.000012117 -0.000012571 -0.000020125 16 1 -0.000000777 0.000009485 -0.000016083 17 1 -0.000007942 -0.000009914 0.000007756 18 1 0.000013777 0.000001733 0.000006127 19 8 0.000015752 0.000008307 -0.000009960 20 8 -0.000055046 -0.000018523 -0.000003958 21 1 0.000056483 -0.000001127 0.000012852 22 8 0.000038437 0.000010182 -0.000044013 23 8 -0.000077678 0.000025614 0.000059699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077678 RMS 0.000020831 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099702 RMS 0.000015378 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 --- 0.00162 0.00269 0.00291 0.00322 0.00408 Eigenvalues --- 0.00455 0.00749 0.01512 0.03447 0.03679 Eigenvalues --- 0.03761 0.04091 0.04406 0.04421 0.04520 Eigenvalues --- 0.04528 0.04540 0.04649 0.05503 0.06728 Eigenvalues --- 0.06937 0.07679 0.07731 0.11060 0.12172 Eigenvalues --- 0.12492 0.12587 0.13014 0.13232 0.13994 Eigenvalues --- 0.14242 0.14447 0.15148 0.17585 0.17817 Eigenvalues --- 0.18608 0.18646 0.19307 0.22625 0.24311 Eigenvalues --- 0.26418 0.27807 0.28952 0.30609 0.31168 Eigenvalues --- 0.32562 0.33664 0.33756 0.34055 0.34126 Eigenvalues --- 0.34224 0.34307 0.34459 0.34537 0.34591 Eigenvalues --- 0.34741 0.34792 0.35013 0.35021 0.35998 Eigenvalues --- 0.44903 0.52844 0.53656 Angle between quadratic step and forces= 79.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045968 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05831 -0.00001 0.00000 -0.00005 -0.00005 2.05826 R2 2.05956 -0.00001 0.00000 -0.00003 -0.00003 2.05953 R3 2.06034 -0.00002 0.00000 -0.00004 -0.00004 2.06030 R4 2.87894 0.00001 0.00000 0.00001 0.00001 2.87895 R5 2.89708 0.00000 0.00000 -0.00003 -0.00003 2.89704 R6 2.87753 0.00002 0.00000 0.00003 0.00003 2.87757 R7 2.71995 -0.00001 0.00000 0.00007 0.00007 2.72002 R8 2.06426 -0.00001 0.00000 -0.00001 -0.00001 2.06425 R9 2.05867 -0.00002 0.00000 -0.00004 -0.00004 2.05863 R10 2.86862 -0.00002 0.00000 -0.00006 -0.00006 2.86856 R11 2.05854 0.00000 0.00000 0.00000 0.00000 2.05855 R12 2.85973 0.00000 0.00000 0.00002 0.00002 2.85975 R13 2.76870 -0.00005 0.00000 -0.00019 -0.00019 2.76851 R14 2.06112 -0.00001 0.00000 -0.00004 -0.00004 2.06108 R15 2.05872 -0.00002 0.00000 -0.00004 -0.00004 2.05867 R16 2.05662 -0.00001 0.00000 -0.00004 -0.00004 2.05658 R17 2.05768 -0.00002 0.00000 -0.00005 -0.00005 2.05763 R18 2.05605 -0.00001 0.00000 -0.00002 -0.00002 2.05603 R19 2.05847 -0.00001 0.00000 -0.00005 -0.00005 2.05843 R20 2.69373 -0.00002 0.00000 -0.00006 -0.00006 2.69368 R21 1.81744 -0.00006 0.00000 -0.00011 -0.00011 1.81733 R22 2.45497 -0.00010 0.00000 -0.00017 -0.00017 2.45480 A1 1.88586 0.00000 0.00000 0.00006 0.00006 1.88591 A2 1.90314 -0.00001 0.00000 -0.00004 -0.00004 1.90310 A3 1.94084 0.00001 0.00000 0.00013 0.00013 1.94097 A4 1.88884 0.00000 0.00000 -0.00006 -0.00006 1.88878 A5 1.92020 0.00000 0.00000 -0.00005 -0.00005 1.92015 A6 1.92380 0.00000 0.00000 -0.00004 -0.00004 1.92376 A7 1.92068 0.00000 0.00000 0.00004 0.00004 1.92072 A8 1.93305 0.00000 0.00000 0.00005 0.00005 1.93310 A9 1.93116 0.00000 0.00000 0.00000 0.00000 1.93116 A10 1.97545 0.00002 0.00000 0.00017 0.00017 1.97562 A11 1.91736 -0.00001 0.00000 -0.00017 -0.00017 1.91719 A12 1.78227 -0.00001 0.00000 -0.00009 -0.00009 1.78217 A13 1.90452 -0.00001 0.00000 0.00008 0.00008 1.90460 A14 1.88248 -0.00001 0.00000 -0.00011 -0.00011 1.88237 A15 2.02089 0.00004 0.00000 0.00019 0.00019 2.02108 A16 1.86229 0.00001 0.00000 -0.00005 -0.00005 1.86225 A17 1.89823 -0.00001 0.00000 0.00006 0.00006 1.89829 A18 1.88911 -0.00002 0.00000 -0.00019 -0.00019 1.88891 A19 1.94160 0.00000 0.00000 -0.00006 -0.00006 1.94154 A20 1.98011 0.00000 0.00000 -0.00006 -0.00006 1.98005 A21 1.85253 -0.00001 0.00000 -0.00001 -0.00001 1.85252 A22 1.93365 0.00000 0.00000 0.00005 0.00005 1.93370 A23 1.85092 0.00000 0.00000 0.00008 0.00008 1.85100 A24 1.89809 0.00000 0.00000 0.00001 0.00001 1.89810 A25 1.93357 0.00000 0.00000 -0.00002 -0.00002 1.93356 A26 1.90840 0.00000 0.00000 0.00004 0.00004 1.90844 A27 1.92496 0.00001 0.00000 0.00004 0.00004 1.92500 A28 1.89632 0.00000 0.00000 -0.00002 -0.00002 1.89629 A29 1.90385 0.00000 0.00000 -0.00001 -0.00001 1.90384 A30 1.89611 0.00000 0.00000 -0.00003 -0.00003 1.89608 A31 1.91564 0.00000 0.00000 0.00003 0.00003 1.91568 A32 1.94425 0.00001 0.00000 0.00001 0.00001 1.94426 A33 1.92141 0.00000 0.00000 0.00005 0.00005 1.92145 A34 1.88841 -0.00001 0.00000 -0.00009 -0.00009 1.88832 A35 1.90001 0.00000 0.00000 0.00001 0.00001 1.90002 A36 1.89323 -0.00001 0.00000 -0.00001 -0.00001 1.89322 A37 1.91871 -0.00003 0.00000 -0.00005 -0.00005 1.91866 A38 1.76954 0.00000 0.00000 0.00003 0.00003 1.76957 A39 1.95901 -0.00004 0.00000 -0.00006 -0.00006 1.95895 D1 0.95569 -0.00001 0.00000 -0.00070 -0.00070 0.95499 D2 -3.13001 0.00001 0.00000 -0.00042 -0.00042 -3.13043 D3 -1.16652 0.00000 0.00000 -0.00050 -0.00050 -1.16702 D4 -1.13303 -0.00001 0.00000 -0.00082 -0.00082 -1.13385 D5 1.06445 0.00000 0.00000 -0.00054 -0.00054 1.06392 D6 3.02794 0.00000 0.00000 -0.00062 -0.00062 3.02732 D7 3.06850 -0.00001 0.00000 -0.00069 -0.00069 3.06781 D8 -1.01720 0.00001 0.00000 -0.00041 -0.00041 -1.01761 D9 0.94629 0.00000 0.00000 -0.00049 -0.00049 0.94579 D10 1.00736 0.00000 0.00000 -0.00030 -0.00030 1.00706 D11 -1.00933 0.00000 0.00000 -0.00022 -0.00022 -1.00956 D12 -3.12797 0.00001 0.00000 -0.00001 -0.00001 -3.12799 D13 -1.16589 -0.00001 0.00000 -0.00052 -0.00052 -1.16641 D14 3.10061 -0.00001 0.00000 -0.00044 -0.00044 3.10016 D15 0.98196 0.00000 0.00000 -0.00023 -0.00023 0.98173 D16 3.13777 0.00000 0.00000 -0.00039 -0.00039 3.13738 D17 1.12108 0.00000 0.00000 -0.00032 -0.00032 1.12076 D18 -0.99756 0.00001 0.00000 -0.00011 -0.00011 -0.99767 D19 -1.16850 0.00000 0.00000 -0.00073 -0.00073 -1.16923 D20 3.02358 0.00000 0.00000 -0.00064 -0.00064 3.02293 D21 0.92260 0.00000 0.00000 -0.00066 -0.00066 0.92194 D22 0.99801 0.00000 0.00000 -0.00051 -0.00051 0.99750 D23 -1.09310 0.00001 0.00000 -0.00043 -0.00043 -1.09353 D24 3.08911 0.00000 0.00000 -0.00045 -0.00045 3.08866 D25 3.05795 0.00000 0.00000 -0.00070 -0.00070 3.05726 D26 0.96684 0.00000 0.00000 -0.00061 -0.00061 0.96623 D27 -1.13413 0.00000 0.00000 -0.00063 -0.00063 -1.13476 D28 1.09301 -0.00001 0.00000 -0.00061 -0.00061 1.09240 D29 -1.03116 0.00000 0.00000 -0.00053 -0.00053 -1.03170 D30 -3.13210 -0.00001 0.00000 -0.00060 -0.00060 -3.13269 D31 0.50558 0.00000 0.00000 0.00052 0.00052 0.50610 D32 2.69975 0.00000 0.00000 0.00049 0.00049 2.70024 D33 -1.50013 0.00000 0.00000 0.00046 0.00046 -1.49966 D34 2.65674 0.00000 0.00000 0.00081 0.00081 2.65755 D35 -1.43228 0.00001 0.00000 0.00078 0.00078 -1.43150 D36 0.65103 0.00001 0.00000 0.00076 0.00076 0.65179 D37 -1.60951 0.00000 0.00000 0.00069 0.00069 -1.60882 D38 0.58466 0.00000 0.00000 0.00066 0.00066 0.58532 D39 2.66797 0.00000 0.00000 0.00063 0.00063 2.66860 D40 0.92812 0.00000 0.00000 0.00003 0.00003 0.92815 D41 -1.16141 0.00000 0.00000 0.00004 0.00004 -1.16137 D42 3.03780 0.00000 0.00000 0.00004 0.00004 3.03784 D43 3.12651 0.00000 0.00000 -0.00006 -0.00006 3.12645 D44 1.03698 0.00000 0.00000 -0.00005 -0.00005 1.03694 D45 -1.04698 0.00000 0.00000 -0.00005 -0.00005 -1.04704 D46 -1.12894 0.00000 0.00000 0.00007 0.00007 -1.12887 D47 3.06472 0.00001 0.00000 0.00008 0.00008 3.06480 D48 0.98075 0.00001 0.00000 0.00007 0.00007 0.98082 D49 2.84589 0.00000 0.00000 -0.00036 -0.00036 2.84553 D50 0.77922 0.00000 0.00000 -0.00032 -0.00032 0.77890 D51 -1.30104 0.00000 0.00000 -0.00042 -0.00042 -1.30147 D52 -1.90581 0.00001 0.00000 0.00062 0.00062 -1.90519 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001632 0.001800 YES RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-5.516944D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5235 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5331 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5227 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4393 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(6,9) 1.518 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0893 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5133 -DE/DX = 0.0 ! ! R13 R(9,22) 1.4651 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0894 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0883 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0889 -DE/DX = 0.0 ! ! R18 R(15,17) 1.088 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4255 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9617 -DE/DX = -0.0001 ! ! R22 R(22,23) 1.2991 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.0516 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0419 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2017 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2226 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.0192 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2254 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.047 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7556 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.6473 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.1849 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8566 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.1163 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.1211 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.8582 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7886 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7015 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7607 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.238 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.2454 -DE/DX = 0.0 ! ! A20 A(6,9,11) 113.452 -DE/DX = 0.0 ! ! A21 A(6,9,22) 106.1419 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.7898 -DE/DX = 0.0 ! ! A23 A(10,9,22) 106.0497 -DE/DX = 0.0 ! ! A24 A(11,9,22) 108.7525 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.7857 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.3435 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.2922 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6509 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.0828 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.6391 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.7583 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.3973 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0886 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.1981 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.8625 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4742 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.9338 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.3874 -DE/DX = 0.0 ! ! A39 A(9,22,23) 112.2429 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.757 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.3363 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -66.8367 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.9179 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.9888 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.4884 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.812 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.2813 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.2183 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 57.7173 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.8305 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -179.2197 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.8006 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 177.6516 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 56.2624 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 179.7811 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 64.2332 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -57.1559 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.95 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.2381 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.8611 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.1819 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.63 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.993 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.2079 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 55.396 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.981 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 62.6246 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -59.0813 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -179.4559 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 28.9676 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 154.6842 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) -85.951 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 152.2199 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -82.0635 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) 37.3013 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -92.2179 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 33.4986 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 152.8634 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 53.1772 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -66.5441 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 174.0534 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 179.1361 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 59.4148 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -59.9877 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -64.6834 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 175.5954 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 56.1928 -DE/DX = 0.0 ! ! D49 D(6,9,22,23) 163.0575 -DE/DX = 0.0 ! ! D50 D(10,9,22,23) 44.6461 -DE/DX = 0.0 ! ! D51 D(11,9,22,23) -74.5442 -DE/DX = 0.0 ! ! 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,-0.00005970\\\@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 6 days 16 hours 40 minutes 58.7 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 06:35:59 2017.