Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8222207/Gau-21926.inp" -scrdir="/scratch/8222207/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 21931. 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 27-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-14-b052.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 6 -0.10782 -0.92399 1.6925 1 0.86231 -1.41491 1.79569 1 -0.06758 0.02487 2.23359 1 -0.86659 -1.56465 2.15417 6 -0.44394 -0.70876 0.21902 6 0.40188 0.37618 -0.50268 1 -0.16621 0.67547 -1.39046 6 1.8149 -0.02492 -0.96817 1 2.17815 0.82931 -1.55161 1 1.71898 -0.85973 -1.67321 6 2.85564 -0.36188 0.10917 1 2.65081 -1.31442 0.60981 1 3.84633 -0.44769 -0.35185 1 2.90995 0.42158 0.87209 6 -0.51909 -2.0157 -0.56519 1 -0.77698 -1.84168 -1.61328 1 0.44418 -2.53315 -0.51992 1 -1.27905 -2.67078 -0.12627 8 -1.84083 -0.14002 0.31505 8 -2.46049 -0.04726 -0.848 8 0.5593 1.54227 0.32313 8 -0.53726 2.46145 0.08146 1 -1.22956 2.11866 0.68034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 estimate D2E/DX2 ! ! R2 R(1,3) 1.093 estimate D2E/DX2 ! ! R3 R(1,4) 1.0951 estimate D2E/DX2 ! ! R4 R(1,5) 1.5266 estimate D2E/DX2 ! ! R5 R(5,6) 1.5535 estimate D2E/DX2 ! ! R6 R(5,15) 1.526 estimate D2E/DX2 ! ! R7 R(5,19) 1.5113 estimate D2E/DX2 ! ! R8 R(6,7) 1.0957 estimate D2E/DX2 ! ! R9 R(6,8) 1.5408 estimate D2E/DX2 ! ! R10 R(6,21) 1.4375 estimate D2E/DX2 ! ! R11 R(8,9) 1.0964 estimate D2E/DX2 ! ! R12 R(8,10) 1.0969 estimate D2E/DX2 ! ! R13 R(8,11) 1.5354 estimate D2E/DX2 ! ! R14 R(11,12) 1.0954 estimate D2E/DX2 ! ! R15 R(11,13) 1.0961 estimate D2E/DX2 ! ! R16 R(11,14) 1.0949 estimate D2E/DX2 ! ! R17 R(15,16) 1.0933 estimate D2E/DX2 ! ! R18 R(15,17) 1.0944 estimate D2E/DX2 ! ! R19 R(15,18) 1.0951 estimate D2E/DX2 ! ! R20 R(19,20) 1.3211 estimate D2E/DX2 ! ! R21 R(21,22) 1.4511 estimate D2E/DX2 ! ! R22 R(22,23) 0.9775 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.1039 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.2192 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.4966 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.9443 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.317 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.6837 estimate D2E/DX2 ! ! A7 A(1,5,6) 115.2766 estimate D2E/DX2 ! ! A8 A(1,5,15) 112.7127 estimate D2E/DX2 ! ! A9 A(1,5,19) 101.2586 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.7185 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.6609 estimate D2E/DX2 ! ! A12 A(15,5,19) 108.0256 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.5528 estimate D2E/DX2 ! ! A14 A(5,6,8) 117.2481 estimate D2E/DX2 ! ! A15 A(5,6,21) 111.0549 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.5659 estimate D2E/DX2 ! ! A17 A(7,6,21) 107.4975 estimate D2E/DX2 ! ! A18 A(8,6,21) 106.5159 estimate D2E/DX2 ! ! A19 A(6,8,9) 105.1753 estimate D2E/DX2 ! ! A20 A(6,8,10) 108.1858 estimate D2E/DX2 ! ! A21 A(6,8,11) 117.8242 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.2546 estimate D2E/DX2 ! ! A23 A(9,8,11) 108.6519 estimate D2E/DX2 ! ! A24 A(10,8,11) 110.0755 estimate D2E/DX2 ! ! A25 A(8,11,12) 112.6306 estimate D2E/DX2 ! ! A26 A(8,11,13) 109.5555 estimate D2E/DX2 ! ! A27 A(8,11,14) 111.4396 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.0475 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.2427 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.7135 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.5886 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.8975 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9078 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.8161 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.4061 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.1434 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.8302 estimate D2E/DX2 ! ! A38 A(6,21,22) 109.5971 estimate D2E/DX2 ! ! A39 A(21,22,23) 102.1835 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -71.0315 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 60.3178 estimate D2E/DX2 ! ! D3 D(2,1,5,19) 175.4915 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 49.0996 estimate D2E/DX2 ! ! D5 D(3,1,5,15) -179.5511 estimate D2E/DX2 ! ! D6 D(3,1,5,19) -64.3775 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 169.7445 estimate D2E/DX2 ! ! D8 D(4,1,5,15) -58.9062 estimate D2E/DX2 ! ! D9 D(4,1,5,19) 56.2674 estimate D2E/DX2 ! ! D10 D(1,5,6,7) -159.7329 estimate D2E/DX2 ! ! D11 D(1,5,6,8) 79.7888 estimate D2E/DX2 ! ! D12 D(1,5,6,21) -42.9558 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 68.9206 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -51.5578 estimate D2E/DX2 ! ! D15 D(15,5,6,21) -174.3024 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -48.8404 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -169.3188 estimate D2E/DX2 ! ! D18 D(19,5,6,21) 67.9366 estimate D2E/DX2 ! ! D19 D(1,5,15,16) 179.0511 estimate D2E/DX2 ! ! D20 D(1,5,15,17) -60.1447 estimate D2E/DX2 ! ! D21 D(1,5,15,18) 58.756 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -48.3339 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 72.4703 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -168.629 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 68.0256 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -171.1702 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -52.2695 estimate D2E/DX2 ! ! D28 D(1,5,19,20) -170.1977 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 69.2742 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -51.5915 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 173.1396 estimate D2E/DX2 ! ! D32 D(5,6,8,10) 59.9129 estimate D2E/DX2 ! ! D33 D(5,6,8,11) -65.6727 estimate D2E/DX2 ! ! D34 D(7,6,8,9) 53.1951 estimate D2E/DX2 ! ! D35 D(7,6,8,10) -60.0315 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 174.3828 estimate D2E/DX2 ! ! D37 D(21,6,8,9) -61.8168 estimate D2E/DX2 ! ! D38 D(21,6,8,10) -175.0435 estimate D2E/DX2 ! ! D39 D(21,6,8,11) 59.3709 estimate D2E/DX2 ! ! D40 D(5,6,21,22) -89.206 estimate D2E/DX2 ! ! D41 D(7,6,21,22) 26.9905 estimate D2E/DX2 ! ! D42 D(8,6,21,22) 142.0487 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 71.2203 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -169.7578 estimate D2E/DX2 ! ! D45 D(6,8,11,14) -50.6553 estimate D2E/DX2 ! ! D46 D(9,8,11,12) -169.4028 estimate D2E/DX2 ! ! D47 D(9,8,11,13) -50.3809 estimate D2E/DX2 ! ! D48 D(9,8,11,14) 68.7216 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -53.4333 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 65.5886 estimate D2E/DX2 ! ! D51 D(10,8,11,14) -175.3089 estimate D2E/DX2 ! ! D52 D(6,21,22,23) 84.9631 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 6 0 -0.107815 -0.923991 1.692499 2 1 0 0.862307 -1.414913 1.795690 3 1 0 -0.067583 0.024871 2.233592 4 1 0 -0.866585 -1.564645 2.154169 5 6 0 -0.443940 -0.708760 0.219015 6 6 0 0.401877 0.376177 -0.502680 7 1 0 -0.166213 0.675471 -1.390464 8 6 0 1.814902 -0.024922 -0.968174 9 1 0 2.178146 0.829311 -1.551614 10 1 0 1.718983 -0.859732 -1.673205 11 6 0 2.855638 -0.361880 0.109169 12 1 0 2.650814 -1.314421 0.609808 13 1 0 3.846331 -0.447686 -0.351848 14 1 0 2.909954 0.421579 0.872092 15 6 0 -0.519091 -2.015699 -0.565190 16 1 0 -0.776978 -1.841675 -1.613284 17 1 0 0.444184 -2.533148 -0.519924 18 1 0 -1.279053 -2.670779 -0.126266 19 8 0 -1.840825 -0.140015 0.315050 20 8 0 -2.460486 -0.047258 -0.848000 21 8 0 0.559296 1.542271 0.323125 22 8 0 -0.537256 2.461446 0.081460 23 1 0 -1.229564 2.118664 0.680340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092149 0.000000 3 H 1.093041 1.769020 0.000000 4 H 1.095130 1.772003 1.780807 0.000000 5 C 1.526584 2.165834 2.176782 2.157774 0.000000 6 C 2.601737 2.950001 2.798391 3.526277 1.553492 7 H 3.473665 3.947041 3.683312 4.251243 2.140946 8 C 3.403578 3.237044 3.714503 4.394331 2.641859 9 H 4.338658 4.239389 4.474171 5.360433 3.517972 10 H 3.830050 3.615986 4.386046 4.672350 2.877764 11 C 3.406605 2.815422 3.634277 4.414025 3.319579 12 H 2.989095 2.148295 3.438031 3.849644 3.177585 13 H 4.476772 3.801558 4.714502 5.453375 4.335951 14 H 3.404491 2.901481 3.297997 4.455452 3.598997 15 C 2.541286 2.800528 3.492988 2.778330 1.526013 16 H 3.495443 3.806637 4.334246 3.778687 2.179846 17 H 2.790861 2.605253 3.793049 3.131595 2.159441 18 H 2.780463 3.139512 3.781946 2.567887 2.160128 19 O 2.348469 3.335353 2.617705 2.522117 1.511285 20 O 3.571814 4.461001 3.902230 3.722365 2.375408 21 O 2.898736 3.317409 2.519001 3.877987 2.466670 22 O 3.773732 4.463577 3.284686 4.540263 3.174561 23 H 3.397136 4.255126 2.854253 3.983804 2.970581 6 7 8 9 10 6 C 0.000000 7 H 1.095657 0.000000 8 C 1.540845 2.143291 0.000000 9 H 2.112043 2.354921 1.096386 0.000000 10 H 2.152294 2.447602 1.096894 1.754560 0.000000 11 C 2.634394 3.529388 1.535363 2.153168 2.171796 12 H 3.025470 3.987029 2.202631 3.080706 2.507429 13 H 3.544822 4.294265 2.164553 2.419298 2.537987 14 H 2.860509 3.827065 2.187483 2.564398 3.088480 15 C 2.563818 2.836899 3.094045 4.042549 2.751896 16 H 2.746272 2.599751 3.230263 3.983808 2.682839 17 H 2.909684 3.380186 2.893267 3.921370 2.399060 18 H 3.500165 3.746198 4.157154 5.121960 3.828986 19 O 2.442304 2.525494 3.876113 4.536095 4.140457 20 O 2.914046 2.465825 4.277135 4.772877 4.336939 21 O 1.437536 2.052826 2.387487 2.577525 3.331640 22 O 2.360410 2.343915 3.580001 3.564296 4.381745 23 H 2.664094 2.738932 4.072018 4.272767 4.806656 11 12 13 14 15 11 C 0.000000 12 H 1.095412 0.000000 13 H 1.096071 1.762178 0.000000 14 H 1.094902 1.774723 1.769309 0.000000 15 C 3.818203 3.452638 4.643392 4.445723 0.000000 16 H 4.283986 4.119453 4.990933 4.989277 1.093294 17 H 3.305340 2.762391 3.993996 4.092449 1.094395 18 H 4.741531 4.222010 5.591296 5.301620 1.095138 19 O 4.706206 4.651982 5.734384 4.816179 2.457640 20 O 5.410761 5.464091 6.338963 5.658635 2.779165 21 O 2.990778 3.552087 3.901297 2.661373 3.822456 22 O 4.414031 4.969921 5.278886 4.082819 4.523639 23 H 4.813337 5.181542 5.780681 4.477999 4.375966 16 17 18 19 20 16 H 0.000000 17 H 1.778991 0.000000 18 H 1.775025 1.772979 0.000000 19 O 2.783144 3.412555 2.629660 0.000000 20 O 2.576779 3.837237 2.966403 1.321086 0.000000 21 O 4.121456 4.163295 4.618579 2.930995 3.607938 22 O 4.631034 5.125510 5.189715 2.919153 3.294891 23 H 4.598894 5.087379 4.857142 2.368271 2.922706 21 22 23 21 O 0.000000 22 O 1.451107 0.000000 23 H 1.913074 0.977470 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 6 0 -0.107815 -0.923991 1.692499 2 1 0 0.862307 -1.414913 1.795690 3 1 0 -0.067583 0.024871 2.233592 4 1 0 -0.866585 -1.564645 2.154169 5 6 0 -0.443940 -0.708760 0.219015 6 6 0 0.401877 0.376177 -0.502680 7 1 0 -0.166213 0.675471 -1.390464 8 6 0 1.814902 -0.024922 -0.968174 9 1 0 2.178146 0.829311 -1.551614 10 1 0 1.718983 -0.859732 -1.673205 11 6 0 2.855638 -0.361880 0.109169 12 1 0 2.650814 -1.314421 0.609808 13 1 0 3.846331 -0.447686 -0.351848 14 1 0 2.909954 0.421579 0.872092 15 6 0 -0.519091 -2.015699 -0.565190 16 1 0 -0.776978 -1.841675 -1.613284 17 1 0 0.444184 -2.533148 -0.519924 18 1 0 -1.279053 -2.670779 -0.126266 19 8 0 -1.840825 -0.140015 0.315050 20 8 0 -2.460486 -0.047258 -0.848000 21 8 0 0.559296 1.542271 0.323125 22 8 0 -0.537256 2.461446 0.081460 23 1 0 -1.229564 2.118664 0.680340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5503987 1.1439988 0.8681909 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.2627434897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.2457176182 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -537.177617832 A.U. after 24 cycles NFock= 24 Conv=0.20D-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 -- -19.37481 -19.33071 -19.31711 -19.31078 -10.37645 Alpha occ. eigenvalues -- -10.35657 -10.30393 -10.29868 -10.29561 -10.28760 Alpha occ. eigenvalues -- -1.29574 -1.22337 -1.02668 -0.99001 -0.89683 Alpha occ. eigenvalues -- -0.86705 -0.81257 -0.79098 -0.72053 -0.66621 Alpha occ. eigenvalues -- -0.63030 -0.61768 -0.60475 -0.57839 -0.56126 Alpha occ. eigenvalues -- -0.54929 -0.53105 -0.53063 -0.50549 -0.49935 Alpha occ. eigenvalues -- -0.49277 -0.48714 -0.46940 -0.45423 -0.44677 Alpha occ. eigenvalues -- -0.43378 -0.42906 -0.39182 -0.38214 -0.37235 Alpha occ. eigenvalues -- -0.35529 Alpha virt. eigenvalues -- 0.02675 0.03348 0.03651 0.04185 0.05257 Alpha virt. eigenvalues -- 0.05331 0.05547 0.05782 0.06225 0.07617 Alpha virt. eigenvalues -- 0.07773 0.08105 0.08254 0.09098 0.10192 Alpha virt. eigenvalues -- 0.10762 0.11211 0.11464 0.11499 0.11728 Alpha virt. eigenvalues -- 0.11989 0.12513 0.13398 0.13694 0.14283 Alpha virt. eigenvalues -- 0.14735 0.14789 0.15028 0.15546 0.16150 Alpha virt. eigenvalues -- 0.16294 0.16738 0.17091 0.17626 0.18150 Alpha virt. eigenvalues -- 0.18551 0.18664 0.19264 0.20203 0.20334 Alpha virt. eigenvalues -- 0.21141 0.21493 0.21829 0.22089 0.22517 Alpha virt. eigenvalues -- 0.23517 0.24118 0.24879 0.25243 0.25558 Alpha virt. eigenvalues -- 0.25873 0.25989 0.26597 0.26860 0.27325 Alpha virt. eigenvalues -- 0.27685 0.28133 0.28731 0.29483 0.29786 Alpha virt. eigenvalues -- 0.29887 0.30239 0.30580 0.31459 0.31691 Alpha virt. eigenvalues -- 0.32385 0.32828 0.33358 0.34074 0.34353 Alpha virt. eigenvalues -- 0.34475 0.35332 0.35940 0.36211 0.36412 Alpha virt. eigenvalues -- 0.36710 0.37516 0.37926 0.38142 0.38535 Alpha virt. eigenvalues -- 0.39028 0.39070 0.39738 0.40155 0.40461 Alpha virt. eigenvalues -- 0.40835 0.41557 0.41664 0.42417 0.43129 Alpha virt. eigenvalues -- 0.43527 0.44166 0.44504 0.44692 0.44877 Alpha virt. eigenvalues -- 0.45435 0.45862 0.46384 0.47302 0.47404 Alpha virt. eigenvalues -- 0.47677 0.47909 0.48352 0.48579 0.49218 Alpha virt. eigenvalues -- 0.49878 0.50846 0.51532 0.51991 0.52293 Alpha virt. eigenvalues -- 0.52659 0.52842 0.53352 0.53625 0.54026 Alpha virt. eigenvalues -- 0.54964 0.55500 0.55917 0.56493 0.57004 Alpha virt. eigenvalues -- 0.57314 0.58352 0.58800 0.58933 0.59314 Alpha virt. eigenvalues -- 0.59994 0.60498 0.60973 0.61785 0.61808 Alpha virt. eigenvalues -- 0.62396 0.62714 0.63353 0.63770 0.64432 Alpha virt. eigenvalues -- 0.64878 0.65485 0.66209 0.66549 0.67616 Alpha virt. eigenvalues -- 0.68298 0.68911 0.70052 0.70257 0.70923 Alpha virt. eigenvalues -- 0.71417 0.72448 0.72975 0.73676 0.74149 Alpha virt. eigenvalues -- 0.75519 0.75786 0.76309 0.76932 0.78222 Alpha virt. eigenvalues -- 0.78619 0.78959 0.79638 0.80052 0.80814 Alpha virt. eigenvalues -- 0.81052 0.81229 0.81694 0.82309 0.83120 Alpha virt. eigenvalues -- 0.83226 0.84393 0.85144 0.85315 0.85738 Alpha virt. eigenvalues -- 0.86422 0.86888 0.87537 0.87914 0.88707 Alpha virt. eigenvalues -- 0.89077 0.89590 0.90112 0.90350 0.90705 Alpha virt. eigenvalues -- 0.91826 0.92697 0.92913 0.93598 0.94361 Alpha virt. eigenvalues -- 0.95280 0.95568 0.95808 0.96503 0.97265 Alpha virt. eigenvalues -- 0.98500 0.98636 0.99492 0.99879 1.00350 Alpha virt. eigenvalues -- 1.01121 1.01552 1.02414 1.02748 1.03553 Alpha virt. eigenvalues -- 1.04333 1.04624 1.05436 1.05557 1.05768 Alpha virt. eigenvalues -- 1.06438 1.06990 1.07217 1.07534 1.08648 Alpha virt. eigenvalues -- 1.09256 1.09861 1.10163 1.10702 1.11653 Alpha virt. eigenvalues -- 1.12312 1.12660 1.13250 1.14062 1.14654 Alpha virt. eigenvalues -- 1.15461 1.16232 1.16493 1.17363 1.17489 Alpha virt. eigenvalues -- 1.18227 1.19019 1.19740 1.20127 1.21407 Alpha virt. eigenvalues -- 1.22018 1.23180 1.23881 1.24843 1.25379 Alpha virt. eigenvalues -- 1.25586 1.25808 1.26858 1.27895 1.28474 Alpha virt. eigenvalues -- 1.29186 1.29921 1.30616 1.31323 1.32480 Alpha virt. eigenvalues -- 1.32919 1.33469 1.35173 1.35803 1.36441 Alpha virt. eigenvalues -- 1.36500 1.37697 1.38110 1.38532 1.39164 Alpha virt. eigenvalues -- 1.39393 1.40004 1.40777 1.42215 1.43215 Alpha virt. eigenvalues -- 1.43365 1.44603 1.45160 1.45808 1.46227 Alpha virt. eigenvalues -- 1.46456 1.47306 1.48194 1.48542 1.50363 Alpha virt. eigenvalues -- 1.50780 1.50998 1.51658 1.52520 1.52734 Alpha virt. eigenvalues -- 1.53362 1.54433 1.55251 1.55787 1.56091 Alpha virt. eigenvalues -- 1.56640 1.57327 1.57929 1.58138 1.59312 Alpha virt. eigenvalues -- 1.59481 1.60311 1.60828 1.61786 1.62147 Alpha virt. eigenvalues -- 1.63075 1.63924 1.64581 1.66135 1.66368 Alpha virt. eigenvalues -- 1.66679 1.67290 1.68236 1.69186 1.69915 Alpha virt. eigenvalues -- 1.70061 1.70773 1.71090 1.71465 1.71993 Alpha virt. eigenvalues -- 1.72669 1.72761 1.73889 1.74376 1.74975 Alpha virt. eigenvalues -- 1.75259 1.76469 1.77604 1.78518 1.79345 Alpha virt. eigenvalues -- 1.79386 1.80758 1.81342 1.81796 1.82929 Alpha virt. eigenvalues -- 1.83532 1.84413 1.85204 1.86650 1.87276 Alpha virt. eigenvalues -- 1.88211 1.88920 1.89972 1.90589 1.91382 Alpha virt. eigenvalues -- 1.91767 1.92411 1.93755 1.95050 1.95482 Alpha virt. eigenvalues -- 1.95749 1.96085 1.96984 1.97342 1.98742 Alpha virt. eigenvalues -- 1.99477 2.01038 2.01462 2.02382 2.03229 Alpha virt. eigenvalues -- 2.03739 2.04441 2.05576 2.06148 2.07298 Alpha virt. eigenvalues -- 2.08417 2.09470 2.10793 2.11721 2.12090 Alpha virt. eigenvalues -- 2.13803 2.14084 2.14867 2.15363 2.15621 Alpha virt. eigenvalues -- 2.17746 2.18130 2.18599 2.19284 2.20794 Alpha virt. eigenvalues -- 2.21937 2.22705 2.22972 2.23893 2.24363 Alpha virt. eigenvalues -- 2.25550 2.26644 2.26861 2.28433 2.28879 Alpha virt. eigenvalues -- 2.29608 2.31090 2.32551 2.32858 2.33355 Alpha virt. eigenvalues -- 2.34673 2.35552 2.36335 2.37395 2.39632 Alpha virt. eigenvalues -- 2.40006 2.40349 2.41609 2.42901 2.44792 Alpha virt. eigenvalues -- 2.46234 2.47038 2.47823 2.50352 2.50451 Alpha virt. eigenvalues -- 2.51133 2.52989 2.54012 2.54838 2.56989 Alpha virt. eigenvalues -- 2.58063 2.59137 2.59856 2.61018 2.64334 Alpha virt. eigenvalues -- 2.65749 2.67964 2.69007 2.69572 2.71356 Alpha virt. eigenvalues -- 2.72154 2.75666 2.76889 2.77710 2.78990 Alpha virt. eigenvalues -- 2.80825 2.81872 2.84065 2.86593 2.87900 Alpha virt. eigenvalues -- 2.89593 2.90845 2.91139 2.93972 2.96379 Alpha virt. eigenvalues -- 2.97656 2.99260 3.01396 3.01811 3.05081 Alpha virt. eigenvalues -- 3.06547 3.09053 3.12236 3.13512 3.15288 Alpha virt. eigenvalues -- 3.18174 3.19051 3.21488 3.22468 3.23388 Alpha virt. eigenvalues -- 3.24814 3.26981 3.27838 3.28594 3.31075 Alpha virt. eigenvalues -- 3.32793 3.33862 3.36958 3.38235 3.39223 Alpha virt. eigenvalues -- 3.39615 3.40705 3.42127 3.44342 3.44837 Alpha virt. eigenvalues -- 3.45999 3.46799 3.48285 3.48679 3.49927 Alpha virt. eigenvalues -- 3.50432 3.51016 3.51382 3.53564 3.56197 Alpha virt. eigenvalues -- 3.56568 3.57183 3.58861 3.59204 3.61156 Alpha virt. eigenvalues -- 3.62372 3.63058 3.63945 3.65110 3.66017 Alpha virt. eigenvalues -- 3.66735 3.67155 3.68609 3.69317 3.70150 Alpha virt. eigenvalues -- 3.71771 3.72019 3.73323 3.75163 3.76108 Alpha virt. eigenvalues -- 3.77189 3.77577 3.78535 3.79728 3.80507 Alpha virt. eigenvalues -- 3.80888 3.81217 3.82029 3.84058 3.85237 Alpha virt. eigenvalues -- 3.86105 3.86920 3.87766 3.89029 3.90439 Alpha virt. eigenvalues -- 3.92619 3.92897 3.93891 3.94901 3.96749 Alpha virt. eigenvalues -- 3.98151 3.99745 4.00734 4.01834 4.02615 Alpha virt. eigenvalues -- 4.03928 4.05514 4.05925 4.06977 4.07508 Alpha virt. eigenvalues -- 4.09750 4.10299 4.11790 4.12438 4.13096 Alpha virt. eigenvalues -- 4.13332 4.14648 4.15897 4.17613 4.17878 Alpha virt. eigenvalues -- 4.19783 4.20218 4.22507 4.23146 4.24040 Alpha virt. eigenvalues -- 4.25091 4.26106 4.26508 4.30073 4.30607 Alpha virt. eigenvalues -- 4.31093 4.32550 4.34302 4.36050 4.38099 Alpha virt. eigenvalues -- 4.38982 4.40486 4.41143 4.43071 4.43904 Alpha virt. eigenvalues -- 4.44374 4.46750 4.48972 4.50452 4.51959 Alpha virt. eigenvalues -- 4.52401 4.53094 4.55723 4.55929 4.57585 Alpha virt. eigenvalues -- 4.58217 4.59439 4.61156 4.62033 4.63834 Alpha virt. eigenvalues -- 4.64350 4.65201 4.66391 4.67441 4.68400 Alpha virt. eigenvalues -- 4.69331 4.69784 4.71771 4.74396 4.75638 Alpha virt. eigenvalues -- 4.77637 4.78116 4.79723 4.80767 4.82161 Alpha virt. eigenvalues -- 4.82651 4.86291 4.88448 4.88934 4.90573 Alpha virt. eigenvalues -- 4.92297 4.92868 4.93513 4.96563 4.97640 Alpha virt. eigenvalues -- 4.98057 4.99823 5.00931 5.02426 5.04812 Alpha virt. eigenvalues -- 5.06321 5.06758 5.07553 5.09802 5.10778 Alpha virt. eigenvalues -- 5.12268 5.14223 5.16263 5.16668 5.17516 Alpha virt. eigenvalues -- 5.18648 5.20589 5.21276 5.22928 5.23820 Alpha virt. eigenvalues -- 5.25019 5.26310 5.27088 5.28063 5.30041 Alpha virt. eigenvalues -- 5.31853 5.34039 5.34851 5.36876 5.37403 Alpha virt. eigenvalues -- 5.38746 5.40373 5.41782 5.43434 5.45979 Alpha virt. eigenvalues -- 5.47857 5.48845 5.50512 5.52997 5.54595 Alpha virt. eigenvalues -- 5.55118 5.57360 5.58460 5.65100 5.67066 Alpha virt. eigenvalues -- 5.68748 5.69696 5.73814 5.77898 5.83706 Alpha virt. eigenvalues -- 5.85467 5.87339 5.88095 5.88142 5.90591 Alpha virt. eigenvalues -- 5.93645 5.95925 5.97459 5.99006 6.00132 Alpha virt. eigenvalues -- 6.03552 6.04271 6.07688 6.09566 6.10349 Alpha virt. eigenvalues -- 6.13785 6.15580 6.27331 6.28637 6.29046 Alpha virt. eigenvalues -- 6.33658 6.35792 6.39724 6.43310 6.47553 Alpha virt. eigenvalues -- 6.51538 6.52913 6.53902 6.55945 6.56355 Alpha virt. eigenvalues -- 6.61648 6.64372 6.65576 6.66171 6.66910 Alpha virt. eigenvalues -- 6.68448 6.72013 6.72580 6.74880 6.76290 Alpha virt. eigenvalues -- 6.77674 6.78345 6.81057 6.84343 6.85226 Alpha virt. eigenvalues -- 6.90470 6.91840 6.92832 6.97538 7.00769 Alpha virt. eigenvalues -- 7.02663 7.04495 7.08001 7.11557 7.13193 Alpha virt. eigenvalues -- 7.14582 7.19351 7.21832 7.24205 7.27037 Alpha virt. eigenvalues -- 7.32041 7.37560 7.43716 7.45898 7.48664 Alpha virt. eigenvalues -- 7.65575 7.74618 7.81090 7.86950 7.97721 Alpha virt. eigenvalues -- 8.14696 8.34436 8.38107 13.61712 15.41181 Alpha virt. eigenvalues -- 15.76083 15.88713 17.17292 17.64766 17.86466 Alpha virt. eigenvalues -- 17.94025 18.49089 19.58335 Beta occ. eigenvalues -- -19.36625 -19.31710 -19.31360 -19.31073 -10.37678 Beta occ. eigenvalues -- -10.35634 -10.30393 -10.29854 -10.29560 -10.28760 Beta occ. eigenvalues -- -1.26722 -1.22294 -1.02479 -0.96660 -0.88871 Beta occ. eigenvalues -- -0.85720 -0.81149 -0.78981 -0.71764 -0.66003 Beta occ. eigenvalues -- -0.62792 -0.61212 -0.58572 -0.56833 -0.54874 Beta occ. eigenvalues -- -0.53664 -0.52939 -0.50984 -0.50452 -0.49302 Beta occ. eigenvalues -- -0.49077 -0.47855 -0.46313 -0.45230 -0.44643 Beta occ. eigenvalues -- -0.43049 -0.42808 -0.38178 -0.36976 -0.35101 Beta virt. eigenvalues -- -0.04106 0.02683 0.03350 0.03672 0.04189 Beta virt. eigenvalues -- 0.05280 0.05336 0.05552 0.05803 0.06244 Beta virt. eigenvalues -- 0.07628 0.07801 0.08110 0.08299 0.09106 Beta virt. eigenvalues -- 0.10241 0.10827 0.11230 0.11474 0.11551 Beta virt. eigenvalues -- 0.11748 0.12037 0.12637 0.13470 0.13724 Beta virt. eigenvalues -- 0.14407 0.14759 0.14809 0.15060 0.15566 Beta virt. eigenvalues -- 0.16219 0.16466 0.16770 0.17144 0.17696 Beta virt. eigenvalues -- 0.18187 0.18642 0.18746 0.19281 0.20283 Beta virt. eigenvalues -- 0.20387 0.21435 0.21744 0.21871 0.22581 Beta virt. eigenvalues -- 0.22629 0.23604 0.24162 0.24920 0.25359 Beta virt. eigenvalues -- 0.25590 0.25934 0.26044 0.26623 0.27005 Beta virt. eigenvalues -- 0.27467 0.27721 0.28254 0.28832 0.29627 Beta virt. eigenvalues -- 0.29838 0.29940 0.30282 0.30661 0.31518 Beta virt. eigenvalues -- 0.31768 0.32448 0.32836 0.33388 0.34107 Beta virt. eigenvalues -- 0.34374 0.34537 0.35386 0.35946 0.36226 Beta virt. eigenvalues -- 0.36437 0.36752 0.37529 0.37957 0.38172 Beta virt. eigenvalues -- 0.38559 0.39054 0.39077 0.39754 0.40167 Beta virt. eigenvalues -- 0.40491 0.40834 0.41585 0.41691 0.42440 Beta virt. eigenvalues -- 0.43131 0.43542 0.44166 0.44532 0.44747 Beta virt. eigenvalues -- 0.44912 0.45469 0.45939 0.46435 0.47328 Beta virt. eigenvalues -- 0.47430 0.47687 0.47933 0.48351 0.48586 Beta virt. eigenvalues -- 0.49236 0.49900 0.50895 0.51584 0.52011 Beta virt. eigenvalues -- 0.52310 0.52672 0.52883 0.53355 0.53635 Beta virt. eigenvalues -- 0.54031 0.54985 0.55513 0.55925 0.56514 Beta virt. eigenvalues -- 0.57062 0.57335 0.58400 0.58816 0.58960 Beta virt. eigenvalues -- 0.59350 0.60013 0.60524 0.61015 0.61802 Beta virt. eigenvalues -- 0.61819 0.62409 0.62718 0.63445 0.63805 Beta virt. eigenvalues -- 0.64480 0.64886 0.65558 0.66309 0.66571 Beta virt. eigenvalues -- 0.67708 0.68327 0.68995 0.70070 0.70291 Beta virt. eigenvalues -- 0.71014 0.71464 0.72467 0.73035 0.73802 Beta virt. eigenvalues -- 0.74185 0.75534 0.75810 0.76380 0.76965 Beta virt. eigenvalues -- 0.78296 0.78672 0.78991 0.79735 0.80242 Beta virt. eigenvalues -- 0.80860 0.81280 0.81347 0.81723 0.82368 Beta virt. eigenvalues -- 0.83199 0.83269 0.84448 0.85204 0.85383 Beta virt. eigenvalues -- 0.85748 0.86450 0.86949 0.87611 0.87960 Beta virt. eigenvalues -- 0.88793 0.89149 0.89662 0.90251 0.90389 Beta virt. eigenvalues -- 0.90740 0.91837 0.92792 0.93025 0.93660 Beta virt. eigenvalues -- 0.94395 0.95334 0.95604 0.95860 0.96641 Beta virt. eigenvalues -- 0.97349 0.98599 0.98679 0.99554 1.00001 Beta virt. eigenvalues -- 1.00445 1.01309 1.01622 1.02501 1.02869 Beta virt. eigenvalues -- 1.03579 1.04376 1.04665 1.05522 1.05624 Beta virt. eigenvalues -- 1.05839 1.06476 1.07035 1.07243 1.07582 Beta virt. eigenvalues -- 1.08711 1.09354 1.09882 1.10185 1.10766 Beta virt. eigenvalues -- 1.11696 1.12398 1.12693 1.13309 1.14084 Beta virt. eigenvalues -- 1.14694 1.15482 1.16257 1.16540 1.17387 Beta virt. eigenvalues -- 1.17505 1.18288 1.19054 1.19819 1.20145 Beta virt. eigenvalues -- 1.21426 1.22080 1.23227 1.23928 1.24902 Beta virt. eigenvalues -- 1.25398 1.25628 1.25821 1.26889 1.27948 Beta virt. eigenvalues -- 1.28585 1.29207 1.29973 1.30658 1.31377 Beta virt. eigenvalues -- 1.32605 1.32953 1.33517 1.35263 1.35830 Beta virt. eigenvalues -- 1.36477 1.36565 1.37730 1.38192 1.38646 Beta virt. eigenvalues -- 1.39198 1.39460 1.40058 1.40849 1.42355 Beta virt. eigenvalues -- 1.43234 1.43421 1.44743 1.45190 1.45862 Beta virt. eigenvalues -- 1.46259 1.46501 1.47466 1.48232 1.48638 Beta virt. eigenvalues -- 1.50473 1.50830 1.51168 1.51702 1.52607 Beta virt. eigenvalues -- 1.52803 1.53499 1.54494 1.55301 1.55834 Beta virt. eigenvalues -- 1.56209 1.56715 1.57422 1.58031 1.58184 Beta virt. eigenvalues -- 1.59395 1.59508 1.60503 1.60915 1.61845 Beta virt. eigenvalues -- 1.62206 1.63145 1.63939 1.64638 1.66205 Beta virt. eigenvalues -- 1.66412 1.66755 1.67328 1.68274 1.69262 Beta virt. eigenvalues -- 1.69947 1.70125 1.70871 1.71134 1.71547 Beta virt. eigenvalues -- 1.72047 1.72756 1.72861 1.73944 1.74429 Beta virt. eigenvalues -- 1.75001 1.75473 1.76491 1.77659 1.78601 Beta virt. eigenvalues -- 1.79383 1.79428 1.80866 1.81416 1.81935 Beta virt. eigenvalues -- 1.82967 1.83622 1.84483 1.85255 1.86755 Beta virt. eigenvalues -- 1.87321 1.88280 1.89002 1.90020 1.90740 Beta virt. eigenvalues -- 1.91465 1.91857 1.92474 1.93881 1.95160 Beta virt. eigenvalues -- 1.95555 1.95886 1.96288 1.97056 1.97427 Beta virt. eigenvalues -- 1.98803 1.99652 2.01098 2.01522 2.02424 Beta virt. eigenvalues -- 2.03336 2.03873 2.04831 2.05718 2.06289 Beta virt. eigenvalues -- 2.07359 2.08601 2.09732 2.11437 2.11835 Beta virt. eigenvalues -- 2.12205 2.13971 2.14218 2.15374 2.15623 Beta virt. eigenvalues -- 2.15886 2.17793 2.18356 2.18752 2.19499 Beta virt. eigenvalues -- 2.21133 2.22040 2.22994 2.23143 2.24279 Beta virt. eigenvalues -- 2.24719 2.25781 2.26973 2.27077 2.28779 Beta virt. eigenvalues -- 2.29253 2.29831 2.31409 2.32818 2.33045 Beta virt. eigenvalues -- 2.33502 2.34776 2.35811 2.36727 2.37646 Beta virt. eigenvalues -- 2.39822 2.40316 2.40639 2.41796 2.43114 Beta virt. eigenvalues -- 2.44997 2.46542 2.47320 2.48097 2.50511 Beta virt. eigenvalues -- 2.50683 2.51372 2.53196 2.54182 2.55072 Beta virt. eigenvalues -- 2.57176 2.58212 2.59405 2.60014 2.61318 Beta virt. eigenvalues -- 2.64928 2.66093 2.68232 2.69291 2.69883 Beta virt. eigenvalues -- 2.71626 2.72326 2.75749 2.77002 2.77824 Beta virt. eigenvalues -- 2.79099 2.81192 2.82073 2.84499 2.86908 Beta virt. eigenvalues -- 2.88085 2.89702 2.91065 2.91283 2.94256 Beta virt. eigenvalues -- 2.96594 2.97804 2.99512 3.01611 3.01974 Beta virt. eigenvalues -- 3.05252 3.06718 3.09225 3.12596 3.13729 Beta virt. eigenvalues -- 3.15380 3.18264 3.19185 3.21677 3.22714 Beta virt. eigenvalues -- 3.23770 3.25043 3.27066 3.27891 3.29007 Beta virt. eigenvalues -- 3.31232 3.32836 3.34379 3.37144 3.38391 Beta virt. eigenvalues -- 3.39330 3.39849 3.40868 3.42242 3.44400 Beta virt. eigenvalues -- 3.45107 3.46183 3.46844 3.48460 3.48704 Beta virt. eigenvalues -- 3.50044 3.50490 3.51053 3.51572 3.53594 Beta virt. eigenvalues -- 3.56245 3.56594 3.57295 3.58926 3.59235 Beta virt. eigenvalues -- 3.61204 3.62439 3.63205 3.63994 3.65187 Beta virt. eigenvalues -- 3.66092 3.66787 3.67185 3.68634 3.69341 Beta virt. eigenvalues -- 3.70195 3.71800 3.72062 3.73421 3.75211 Beta virt. eigenvalues -- 3.76141 3.77232 3.77603 3.78550 3.79769 Beta virt. eigenvalues -- 3.80581 3.80939 3.81246 3.82102 3.84093 Beta virt. eigenvalues -- 3.85269 3.86135 3.86959 3.87796 3.89069 Beta virt. eigenvalues -- 3.90511 3.92678 3.92977 3.93943 3.94950 Beta virt. eigenvalues -- 3.96830 3.98204 3.99820 4.00808 4.01894 Beta virt. eigenvalues -- 4.02637 4.04065 4.05583 4.05960 4.07008 Beta virt. eigenvalues -- 4.07558 4.09798 4.10319 4.11821 4.12501 Beta virt. eigenvalues -- 4.13164 4.13445 4.14759 4.15955 4.17680 Beta virt. eigenvalues -- 4.17949 4.19814 4.20277 4.22598 4.23219 Beta virt. eigenvalues -- 4.24131 4.25130 4.26178 4.26620 4.30266 Beta virt. eigenvalues -- 4.30633 4.31371 4.32573 4.34403 4.36072 Beta virt. eigenvalues -- 4.38138 4.39051 4.40540 4.41341 4.43127 Beta virt. eigenvalues -- 4.44171 4.44552 4.46825 4.49188 4.50578 Beta virt. eigenvalues -- 4.52034 4.52487 4.53239 4.55958 4.56922 Beta virt. eigenvalues -- 4.57683 4.58313 4.59806 4.61205 4.62057 Beta virt. eigenvalues -- 4.64006 4.64867 4.65671 4.66809 4.67499 Beta virt. eigenvalues -- 4.68649 4.69483 4.70566 4.71854 4.74615 Beta virt. eigenvalues -- 4.75661 4.77800 4.78591 4.79800 4.80818 Beta virt. eigenvalues -- 4.82504 4.82824 4.86606 4.88764 4.89458 Beta virt. eigenvalues -- 4.90835 4.92433 4.92908 4.93834 4.96641 Beta virt. eigenvalues -- 4.97760 4.98103 4.99886 5.00981 5.02548 Beta virt. eigenvalues -- 5.04884 5.06373 5.06775 5.07609 5.09873 Beta virt. eigenvalues -- 5.10850 5.12357 5.14298 5.16375 5.16777 Beta virt. eigenvalues -- 5.17591 5.18816 5.20630 5.21346 5.23030 Beta virt. eigenvalues -- 5.23864 5.25051 5.26372 5.27191 5.28128 Beta virt. eigenvalues -- 5.30082 5.31932 5.34060 5.34966 5.36918 Beta virt. eigenvalues -- 5.37412 5.38759 5.40405 5.41835 5.43469 Beta virt. eigenvalues -- 5.46072 5.47893 5.48938 5.50550 5.53058 Beta virt. eigenvalues -- 5.54640 5.55238 5.57423 5.58503 5.65127 Beta virt. eigenvalues -- 5.67111 5.68812 5.69788 5.74050 5.78025 Beta virt. eigenvalues -- 5.84002 5.85950 5.87642 5.88170 5.88282 Beta virt. eigenvalues -- 5.90970 5.94002 5.95961 5.97542 5.99079 Beta virt. eigenvalues -- 6.00378 6.03719 6.04385 6.09097 6.10157 Beta virt. eigenvalues -- 6.11451 6.14305 6.15715 6.28824 6.29729 Beta virt. eigenvalues -- 6.31019 6.36206 6.38835 6.40040 6.43858 Beta virt. eigenvalues -- 6.48072 6.51644 6.53507 6.55391 6.56409 Beta virt. eigenvalues -- 6.58084 6.62335 6.64637 6.66086 6.67494 Beta virt. eigenvalues -- 6.67832 6.69226 6.72559 6.73099 6.76001 Beta virt. eigenvalues -- 6.77109 6.78142 6.79495 6.81472 6.88768 Beta virt. eigenvalues -- 6.89263 6.91025 6.92563 6.93651 6.97844 Beta virt. eigenvalues -- 7.02239 7.03498 7.06122 7.09247 7.12444 Beta virt. eigenvalues -- 7.14414 7.15817 7.21767 7.22998 7.25519 Beta virt. eigenvalues -- 7.27325 7.34542 7.38276 7.44742 7.46712 Beta virt. eigenvalues -- 7.51008 7.65624 7.74675 7.81565 7.87677 Beta virt. eigenvalues -- 7.98899 8.14721 8.34534 8.39022 13.64521 Beta virt. eigenvalues -- 15.41295 15.76294 15.89670 17.17306 17.64774 Beta virt. eigenvalues -- 17.86512 17.94044 18.49103 19.58354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.253344 0.370505 0.413704 0.584643 -0.956700 -0.212030 2 H 0.370505 0.523754 -0.040955 -0.050290 -0.226072 0.018179 3 H 0.413704 -0.040955 0.410843 -0.000491 -0.000963 -0.076541 4 H 0.584643 -0.050290 -0.000491 0.516635 -0.125825 -0.016266 5 C -0.956700 -0.226072 -0.000963 -0.125825 8.226690 -0.804669 6 C -0.212030 0.018179 -0.076541 -0.016266 -0.804669 6.640822 7 H 0.046294 0.016593 0.000687 -0.004216 -0.175834 0.415310 8 C -0.135640 -0.038214 -0.005428 -0.002741 0.068574 -0.332882 9 H 0.004570 -0.005709 0.000620 0.000528 -0.077059 -0.141675 10 H -0.004935 0.005010 -0.000930 0.000646 0.054272 -0.069766 11 C 0.054303 0.037037 0.000813 0.004294 -0.146262 0.036524 12 H -0.026867 -0.024673 -0.002320 0.002290 0.033985 -0.031216 13 H 0.012459 0.007222 0.000741 -0.000463 -0.032906 0.034849 14 H 0.000112 -0.005351 0.000222 0.001201 -0.012655 -0.034290 15 C -0.194587 -0.034360 0.023483 -0.061799 -0.796687 0.042403 16 H 0.017830 -0.002166 0.002356 0.003529 0.014527 -0.060186 17 H -0.030757 -0.012752 0.002040 -0.002179 -0.038694 -0.010793 18 H -0.012822 0.008146 -0.001131 -0.027315 -0.266139 0.029520 19 O 0.073017 0.009136 0.002181 0.046558 -0.479604 0.177083 20 O 0.013222 0.001720 -0.002043 -0.005016 -0.197357 0.118926 21 O 0.087077 0.021180 0.011067 0.003699 -0.036671 -0.289415 22 O -0.022617 -0.001837 -0.004094 -0.000044 0.056738 -0.123905 23 H 0.007588 -0.001603 0.003182 0.000638 -0.040869 0.021391 7 8 9 10 11 12 1 C 0.046294 -0.135640 0.004570 -0.004935 0.054303 -0.026867 2 H 0.016593 -0.038214 -0.005709 0.005010 0.037037 -0.024673 3 H 0.000687 -0.005428 0.000620 -0.000930 0.000813 -0.002320 4 H -0.004216 -0.002741 0.000528 0.000646 0.004294 0.002290 5 C -0.175834 0.068574 -0.077059 0.054272 -0.146262 0.033985 6 C 0.415310 -0.332882 -0.141675 -0.069766 0.036524 -0.031216 7 H 0.922103 -0.308570 -0.088038 0.009749 0.023527 -0.003208 8 C -0.308570 6.198016 0.542715 0.436961 -0.072504 0.073102 9 H -0.088038 0.542715 0.675477 -0.072290 -0.093697 0.017772 10 H 0.009749 0.436961 -0.072290 0.562026 -0.011221 -0.009762 11 C 0.023527 -0.072504 -0.093697 -0.011221 5.972110 0.229907 12 H -0.003208 0.073102 0.017772 -0.009762 0.229907 0.460702 13 H 0.001739 -0.110050 -0.022693 -0.018181 0.526074 -0.065956 14 H -0.000216 0.059189 0.007240 0.007760 0.351944 0.020420 15 C -0.102170 0.045190 0.023752 -0.017924 -0.021815 0.002787 16 H -0.025505 0.013067 0.001671 -0.000999 -0.001925 -0.000498 17 H -0.009084 0.007932 0.004182 -0.011859 -0.004015 0.005329 18 H 0.003714 -0.000182 0.000404 0.001741 -0.002928 -0.001340 19 O 0.072843 -0.007888 0.002249 -0.007165 0.009725 -0.000217 20 O -0.055575 -0.002847 0.002533 0.001336 0.002734 -0.000296 21 O -0.151145 0.106381 0.048504 -0.015040 0.011741 0.002464 22 O -0.022469 -0.001321 -0.015066 0.007203 -0.006086 -0.000192 23 H -0.025204 0.014184 0.000084 0.001321 0.000758 -0.000183 13 14 15 16 17 18 1 C 0.012459 0.000112 -0.194587 0.017830 -0.030757 -0.012822 2 H 0.007222 -0.005351 -0.034360 -0.002166 -0.012752 0.008146 3 H 0.000741 0.000222 0.023483 0.002356 0.002040 -0.001131 4 H -0.000463 0.001201 -0.061799 0.003529 -0.002179 -0.027315 5 C -0.032906 -0.012655 -0.796687 0.014527 -0.038694 -0.266139 6 C 0.034849 -0.034290 0.042403 -0.060186 -0.010793 0.029520 7 H 0.001739 -0.000216 -0.102170 -0.025505 -0.009084 0.003714 8 C -0.110050 0.059189 0.045190 0.013067 0.007932 -0.000182 9 H -0.022693 0.007240 0.023752 0.001671 0.004182 0.000404 10 H -0.018181 0.007760 -0.017924 -0.000999 -0.011859 0.001741 11 C 0.526074 0.351944 -0.021815 -0.001925 -0.004015 -0.002928 12 H -0.065956 0.020420 0.002787 -0.000498 0.005329 -0.001340 13 H 0.530849 -0.044198 0.000366 -0.000527 -0.001270 0.000335 14 H -0.044198 0.380780 0.002036 0.000150 0.000352 -0.000470 15 C 0.000366 0.002036 7.222384 0.346141 0.399542 0.646563 16 H -0.000527 0.000150 0.346141 0.385685 -0.004709 -0.056668 17 H -0.001270 0.000352 0.399542 -0.004709 0.396104 -0.002885 18 H 0.000335 -0.000470 0.646563 -0.056668 -0.002885 0.574522 19 O 0.001286 0.000197 -0.045294 -0.002720 -0.004035 -0.029677 20 O 0.000269 -0.000038 0.003907 0.023003 -0.001515 -0.002084 21 O -0.002167 0.012912 -0.000228 0.004261 -0.000159 -0.001289 22 O -0.001923 0.000193 0.003083 -0.000171 0.000515 0.000166 23 H -0.000188 -0.000029 0.001155 -0.000014 0.000485 -0.000222 19 20 21 22 23 1 C 0.073017 0.013222 0.087077 -0.022617 0.007588 2 H 0.009136 0.001720 0.021180 -0.001837 -0.001603 3 H 0.002181 -0.002043 0.011067 -0.004094 0.003182 4 H 0.046558 -0.005016 0.003699 -0.000044 0.000638 5 C -0.479604 -0.197357 -0.036671 0.056738 -0.040869 6 C 0.177083 0.118926 -0.289415 -0.123905 0.021391 7 H 0.072843 -0.055575 -0.151145 -0.022469 -0.025204 8 C -0.007888 -0.002847 0.106381 -0.001321 0.014184 9 H 0.002249 0.002533 0.048504 -0.015066 0.000084 10 H -0.007165 0.001336 -0.015040 0.007203 0.001321 11 C 0.009725 0.002734 0.011741 -0.006086 0.000758 12 H -0.000217 -0.000296 0.002464 -0.000192 -0.000183 13 H 0.001286 0.000269 -0.002167 -0.001923 -0.000188 14 H 0.000197 -0.000038 0.012912 0.000193 -0.000029 15 C -0.045294 0.003907 -0.000228 0.003083 0.001155 16 H -0.002720 0.023003 0.004261 -0.000171 -0.000014 17 H -0.004035 -0.001515 -0.000159 0.000515 0.000485 18 H -0.029677 -0.002084 -0.001289 0.000166 -0.000222 19 O 8.781977 -0.262526 -0.003768 -0.021547 -0.001726 20 O -0.262526 8.775092 0.003991 0.009592 0.008836 21 O -0.003768 0.003991 8.906428 -0.165346 0.023520 22 O -0.021547 0.009592 -0.165346 8.544194 0.197653 23 H -0.001726 0.008836 0.023520 0.197653 0.555740 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.017152 -0.006464 -0.004411 0.011319 -0.004897 -0.004584 2 H -0.006464 -0.007574 0.007290 0.000846 0.019190 -0.010624 3 H -0.004411 0.007290 0.007539 -0.012732 0.003606 -0.003601 4 H 0.011319 0.000846 -0.012732 0.019499 -0.032075 0.008042 5 C -0.004897 0.019190 0.003606 -0.032075 -0.075290 0.054211 6 C -0.004584 -0.010624 -0.003601 0.008042 0.054211 0.095357 7 H -0.001965 -0.000134 0.002781 -0.001914 0.060809 -0.082858 8 C -0.002955 0.000550 -0.000711 -0.001623 -0.048063 0.000719 9 H -0.000858 -0.000586 -0.000422 0.000161 -0.008379 -0.005208 10 H -0.000580 -0.000298 -0.000144 -0.000081 -0.005789 -0.005788 11 C 0.000380 0.000148 0.000009 0.000723 0.008239 0.001944 12 H 0.000045 -0.000325 -0.000714 0.000340 -0.003848 0.001393 13 H 0.000056 0.000186 0.000141 0.000066 0.001883 0.001389 14 H -0.000237 -0.000969 -0.000280 -0.000060 0.000363 -0.006137 15 C -0.002664 -0.001171 0.000086 0.001871 -0.010107 0.001656 16 H 0.003102 0.000746 -0.000312 0.000653 -0.006035 0.011651 17 H -0.004868 -0.001140 0.000610 -0.001747 0.013248 -0.009380 18 H 0.001678 -0.000477 -0.000100 0.001726 -0.006161 0.000271 19 O 0.012046 0.000740 0.000398 0.008328 0.020748 -0.044690 20 O -0.004512 -0.000392 -0.000311 -0.001102 0.002579 0.024270 21 O 0.000338 0.000197 0.002110 -0.000929 0.007626 -0.015094 22 O 0.000358 -0.000078 -0.000606 0.000433 -0.008400 0.007906 23 H 0.000308 -0.000006 0.000026 0.000130 -0.000860 0.000344 7 8 9 10 11 12 1 C -0.001965 -0.002955 -0.000858 -0.000580 0.000380 0.000045 2 H -0.000134 0.000550 -0.000586 -0.000298 0.000148 -0.000325 3 H 0.002781 -0.000711 -0.000422 -0.000144 0.000009 -0.000714 4 H -0.001914 -0.001623 0.000161 -0.000081 0.000723 0.000340 5 C 0.060809 -0.048063 -0.008379 -0.005789 0.008239 -0.003848 6 C -0.082858 0.000719 -0.005208 -0.005788 0.001944 0.001393 7 H 0.062345 -0.024390 -0.020323 -0.007984 0.003314 -0.000731 8 C -0.024390 0.049196 0.015040 0.010870 -0.009062 0.001767 9 H -0.020323 0.015040 0.027548 0.005171 -0.009030 0.001469 10 H -0.007984 0.010870 0.005171 0.004250 -0.002139 0.000722 11 C 0.003314 -0.009062 -0.009030 -0.002139 0.009340 -0.001486 12 H -0.000731 0.001767 0.001469 0.000722 -0.001486 0.000305 13 H 0.000640 -0.001974 -0.003808 -0.001140 0.002227 -0.000918 14 H -0.000640 0.005500 0.002271 0.000844 -0.003456 0.001614 15 C 0.003182 0.001669 0.001532 0.002705 -0.001120 0.000711 16 H -0.002396 -0.002031 0.000795 0.000840 -0.000094 0.000053 17 H 0.002136 0.001179 -0.000444 -0.001932 0.000011 -0.000182 18 H -0.000781 0.000643 0.000073 0.000515 0.000090 0.000044 19 O 0.019586 -0.001045 -0.001868 -0.000391 -0.000593 -0.000078 20 O -0.023734 0.004000 0.001288 0.000435 0.000006 0.000049 21 O 0.007889 -0.001532 -0.002937 -0.000133 0.000324 -0.000094 22 O -0.005312 0.001703 0.000556 0.000246 0.000179 0.000033 23 H -0.000737 -0.000042 0.000100 0.000012 0.000051 -0.000009 13 14 15 16 17 18 1 C 0.000056 -0.000237 -0.002664 0.003102 -0.004868 0.001678 2 H 0.000186 -0.000969 -0.001171 0.000746 -0.001140 -0.000477 3 H 0.000141 -0.000280 0.000086 -0.000312 0.000610 -0.000100 4 H 0.000066 -0.000060 0.001871 0.000653 -0.001747 0.001726 5 C 0.001883 0.000363 -0.010107 -0.006035 0.013248 -0.006161 6 C 0.001389 -0.006137 0.001656 0.011651 -0.009380 0.000271 7 H 0.000640 -0.000640 0.003182 -0.002396 0.002136 -0.000781 8 C -0.001974 0.005500 0.001669 -0.002031 0.001179 0.000643 9 H -0.003808 0.002271 0.001532 0.000795 -0.000444 0.000073 10 H -0.001140 0.000844 0.002705 0.000840 -0.001932 0.000515 11 C 0.002227 -0.003456 -0.001120 -0.000094 0.000011 0.000090 12 H -0.000918 0.001614 0.000711 0.000053 -0.000182 0.000044 13 H 0.004092 -0.002701 -0.000432 -0.000038 0.000011 -0.000011 14 H -0.002701 0.003374 0.000562 -0.000042 -0.000078 0.000063 15 C -0.000432 0.000562 0.015320 -0.005648 0.004324 0.000974 16 H -0.000038 -0.000042 -0.005648 -0.001822 0.001446 0.000221 17 H 0.000011 -0.000078 0.004324 0.001446 -0.001066 -0.001860 18 H -0.000011 0.000063 0.000974 0.000221 -0.001860 0.001531 19 O -0.000011 0.000064 -0.013210 0.001986 -0.000645 -0.000178 20 O -0.000005 -0.000075 0.000393 -0.006262 0.001407 -0.001985 21 O 0.000083 0.000081 -0.000294 -0.000183 -0.000097 -0.000041 22 O -0.000018 0.000115 0.000479 0.000111 -0.000041 0.000105 23 H 0.000004 0.000000 0.000167 -0.000007 0.000012 0.000013 19 20 21 22 23 1 C 0.012046 -0.004512 0.000338 0.000358 0.000308 2 H 0.000740 -0.000392 0.000197 -0.000078 -0.000006 3 H 0.000398 -0.000311 0.002110 -0.000606 0.000026 4 H 0.008328 -0.001102 -0.000929 0.000433 0.000130 5 C 0.020748 0.002579 0.007626 -0.008400 -0.000860 6 C -0.044690 0.024270 -0.015094 0.007906 0.000344 7 H 0.019586 -0.023734 0.007889 -0.005312 -0.000737 8 C -0.001045 0.004000 -0.001532 0.001703 -0.000042 9 H -0.001868 0.001288 -0.002937 0.000556 0.000100 10 H -0.000391 0.000435 -0.000133 0.000246 0.000012 11 C -0.000593 0.000006 0.000324 0.000179 0.000051 12 H -0.000078 0.000049 -0.000094 0.000033 -0.000009 13 H -0.000011 -0.000005 0.000083 -0.000018 0.000004 14 H 0.000064 -0.000075 0.000081 0.000115 0.000000 15 C -0.013210 0.000393 -0.000294 0.000479 0.000167 16 H 0.001986 -0.006262 -0.000183 0.000111 -0.000007 17 H -0.000645 0.001407 -0.000097 -0.000041 0.000012 18 H -0.000178 -0.001985 -0.000041 0.000105 0.000013 19 O 0.442082 -0.166860 0.003342 -0.003489 0.000498 20 O -0.166860 0.889652 -0.002929 0.004731 0.000057 21 O 0.003342 -0.002929 0.004343 -0.001454 -0.000165 22 O -0.003489 0.004731 -0.001454 0.005425 0.000769 23 H 0.000498 0.000057 -0.000165 0.000769 -0.001264 Mulliken charges and spin densities: 1 2 1 C -1.341710 0.007788 2 H 0.425500 -0.000343 3 H 0.262957 0.000249 4 H 0.131984 0.001873 5 C 1.960181 -0.017403 6 C 0.668627 0.021191 7 H 0.458675 -0.011217 8 C -0.547044 -0.000590 9 H 0.183927 0.002142 10 H 0.152046 0.000212 11 C -0.901038 0.000006 12 H 0.317971 0.000160 13 H 0.184336 -0.000277 14 H 0.252540 0.000177 15 C -1.487929 0.000983 16 H 0.343867 -0.003266 17 H 0.318227 0.000905 18 H 0.140040 -0.003649 19 O -0.310082 0.276759 20 O -0.435861 0.720698 21 O -0.577997 0.000451 22 O -0.432719 0.003750 23 H 0.233502 -0.000596 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.521270 0.009567 5 C 1.960181 -0.017403 6 C 1.127302 0.009974 8 C -0.211070 0.001763 11 C -0.146191 0.000066 15 C -0.685795 -0.005028 19 O -0.310082 0.276759 20 O -0.435861 0.720698 21 O -0.577997 0.000451 22 O -0.199217 0.003154 Electronic spatial extent (au): = 1521.0083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7727 Y= -2.9340 Z= 0.5585 Tot= 3.4732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7346 YY= -64.2710 ZZ= -59.4827 XY= -1.7168 XZ= -3.8010 YZ= 0.4933 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9052 YY= -1.4415 ZZ= 3.3467 XY= -1.7168 XZ= -3.8010 YZ= 0.4933 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5757 YYY= -5.8330 ZZZ= 0.3308 XYY= -12.5861 XXY= 6.6125 XXZ= 3.2828 XZZ= -4.4368 YZZ= 5.4564 YYZ= 2.5268 XYZ= -3.5407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -980.4587 YYYY= -682.5594 ZZZZ= -331.3813 XXXY= -2.2046 XXXZ= -15.9498 YYYX= -5.7588 YYYZ= 6.2476 ZZZX= 2.1815 ZZZY= 4.1267 XXYY= -250.0401 XXZZ= -215.1207 YYZZ= -157.2753 XXYZ= 3.7518 YYXZ= -7.6996 ZZXY= -0.0359 N-N= 6.152457176182D+02 E-N=-2.487924111422D+03 KE= 5.337049068302D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00057 -0.64559 -0.23036 -0.21535 2 H(1) -0.00048 -2.13178 -0.76067 -0.71109 3 H(1) -0.00009 -0.39251 -0.14006 -0.13093 4 H(1) -0.00008 -0.36295 -0.12951 -0.12107 5 C(13) -0.00875 -9.83981 -3.51109 -3.28221 6 C(13) 0.00284 3.19355 1.13954 1.06525 7 H(1) -0.00032 -1.42073 -0.50695 -0.47390 8 C(13) -0.00037 -0.41738 -0.14893 -0.13922 9 H(1) 0.00037 1.65159 0.58933 0.55091 10 H(1) -0.00001 -0.04788 -0.01708 -0.01597 11 C(13) 0.00023 0.25998 0.09277 0.08672 12 H(1) 0.00000 0.01237 0.00441 0.00413 13 H(1) -0.00002 -0.09574 -0.03416 -0.03193 14 H(1) -0.00001 -0.03265 -0.01165 -0.01089 15 C(13) 0.00155 1.74709 0.62341 0.58277 16 H(1) -0.00008 -0.36499 -0.13024 -0.12175 17 H(1) -0.00049 -2.21112 -0.78898 -0.73755 18 H(1) -0.00018 -0.79071 -0.28214 -0.26375 19 O(17) 0.03893 -23.59973 -8.42097 -7.87202 20 O(17) 0.03817 -23.13599 -8.25550 -7.71734 21 O(17) 0.00004 -0.02333 -0.00832 -0.00778 22 O(17) -0.00138 0.83529 0.29805 0.27862 23 H(1) -0.00018 -0.79729 -0.28449 -0.26595 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003116 -0.003173 0.000057 2 Atom 0.001870 -0.001331 -0.000539 3 Atom 0.001014 -0.003946 0.002933 4 Atom -0.002097 -0.001505 0.003602 5 Atom 0.009471 -0.004118 -0.005353 6 Atom 0.003481 -0.004106 0.000625 7 Atom 0.013054 -0.008505 -0.004549 8 Atom 0.004314 -0.002569 -0.001744 9 Atom 0.002412 -0.001205 -0.001207 10 Atom 0.002858 -0.001545 -0.001313 11 Atom 0.002198 -0.001179 -0.001018 12 Atom 0.001796 -0.000845 -0.000951 13 Atom 0.001317 -0.000652 -0.000665 14 Atom 0.001796 -0.000999 -0.000797 15 Atom -0.003193 0.007331 -0.004138 16 Atom 0.000920 0.002030 -0.002950 17 Atom 0.002165 0.000778 -0.002942 18 Atom -0.003713 0.009206 -0.005494 19 Atom -0.422822 1.211539 -0.788717 20 Atom -0.886187 2.342016 -1.455829 21 Atom 0.002753 -0.003874 0.001121 22 Atom -0.008518 0.007408 0.001110 23 Atom -0.005018 0.009329 -0.004311 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001838 0.007234 -0.001706 2 Atom -0.001815 0.002888 -0.001267 3 Atom 0.000186 0.006108 0.000065 4 Atom -0.002828 0.004683 -0.005294 5 Atom -0.005127 0.002379 -0.001653 6 Atom 0.008007 -0.008859 -0.014697 7 Atom 0.005926 -0.006514 -0.002763 8 Atom 0.000290 -0.001568 -0.000240 9 Atom 0.000695 -0.001042 -0.000261 10 Atom -0.001026 -0.001567 0.000414 11 Atom -0.000279 0.000417 -0.000036 12 Atom -0.000800 0.000588 -0.000169 13 Atom -0.000156 0.000025 -0.000008 14 Atom 0.000248 0.000698 0.000056 15 Atom -0.009028 -0.000056 0.010102 16 Atom -0.009008 -0.004775 0.005310 17 Atom -0.004471 -0.000132 0.000539 18 Atom -0.005711 0.000475 -0.000976 19 Atom 0.775019 -0.137172 -0.291898 20 Atom 1.562736 -0.244174 -0.559644 21 Atom 0.005239 -0.000465 -0.002050 22 Atom 0.005910 -0.001840 -0.009217 23 Atom 0.006539 0.002670 0.006207 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -0.781 -0.279 -0.261 -0.6180 0.0753 0.7826 1 C(13) Bbb -0.0037 -0.491 -0.175 -0.164 0.1985 0.9781 0.0627 Bcc 0.0095 1.272 0.454 0.424 0.7607 -0.1941 0.6194 Baa -0.0025 -1.318 -0.470 -0.440 -0.5099 0.1333 0.8499 2 H(1) Bbb -0.0021 -1.146 -0.409 -0.382 0.3659 0.9277 0.0740 Bcc 0.0046 2.464 0.879 0.822 0.7786 -0.3487 0.5218 Baa -0.0042 -2.264 -0.808 -0.755 0.7231 -0.3192 -0.6126 3 H(1) Bbb -0.0039 -2.089 -0.745 -0.697 0.2339 0.9476 -0.2176 Bcc 0.0082 4.353 1.553 1.452 0.6499 0.0140 0.7599 Baa -0.0049 -2.597 -0.927 -0.866 -0.3717 0.6809 0.6311 4 H(1) Bbb -0.0046 -2.475 -0.883 -0.825 0.8246 0.5544 -0.1125 Bcc 0.0095 5.072 1.810 1.692 0.4265 -0.4786 0.7675 Baa -0.0066 -0.889 -0.317 -0.296 0.1240 0.7106 0.6925 5 C(13) Bbb -0.0050 -0.674 -0.240 -0.225 -0.3370 -0.6263 0.7030 Bcc 0.0116 1.563 0.558 0.521 0.9333 -0.3205 0.1618 Baa -0.0166 -2.232 -0.797 -0.745 -0.0228 0.7669 0.6413 6 C(13) Bbb -0.0046 -0.612 -0.218 -0.204 0.8289 -0.3441 0.4410 Bcc 0.0212 2.844 1.015 0.949 -0.5589 -0.5417 0.6278 Baa -0.0103 -5.506 -1.965 -1.837 -0.1664 0.9493 0.2666 7 H(1) Bbb -0.0065 -3.493 -1.246 -1.165 0.3615 -0.1928 0.9122 Bcc 0.0169 8.999 3.211 3.002 0.9174 0.2482 -0.3111 Baa -0.0026 -0.354 -0.126 -0.118 0.0297 0.9512 0.3072 8 C(13) Bbb -0.0021 -0.278 -0.099 -0.093 0.2401 -0.3051 0.9216 Bcc 0.0047 0.632 0.226 0.211 0.9703 0.0464 -0.2374 Baa -0.0015 -0.809 -0.289 -0.270 0.1755 0.3742 0.9106 9 H(1) Bbb -0.0013 -0.699 -0.250 -0.233 -0.2603 0.9097 -0.3236 Bcc 0.0028 1.508 0.538 0.503 0.9494 0.1803 -0.2571 Baa -0.0019 -1.003 -0.358 -0.335 0.1558 -0.5420 0.8258 10 H(1) Bbb -0.0017 -0.927 -0.331 -0.309 0.3419 0.8140 0.4697 Bcc 0.0036 1.930 0.689 0.644 0.9267 -0.2092 -0.3121 Baa -0.0012 -0.161 -0.058 -0.054 0.0800 0.9967 0.0151 11 C(13) Bbb -0.0011 -0.144 -0.051 -0.048 -0.1271 -0.0048 0.9919 Bcc 0.0023 0.305 0.109 0.102 0.9887 -0.0813 0.1262 Baa -0.0011 -0.573 -0.205 -0.191 0.0013 0.5949 0.8038 12 H(1) Bbb -0.0011 -0.569 -0.203 -0.190 0.3278 0.7591 -0.5624 Bcc 0.0021 1.142 0.407 0.381 0.9448 -0.2642 0.1940 Baa -0.0007 -0.358 -0.128 -0.119 0.0446 0.6834 0.7287 13 H(1) Bbb -0.0007 -0.351 -0.125 -0.117 0.0659 0.7258 -0.6847 Bcc 0.0013 0.709 0.253 0.237 0.9968 -0.0786 0.0127 Baa -0.0010 -0.545 -0.194 -0.182 -0.1108 0.9892 0.0961 14 H(1) Bbb -0.0010 -0.519 -0.185 -0.173 -0.2326 -0.1198 0.9652 Bcc 0.0020 1.064 0.380 0.355 0.9662 0.0846 0.2434 Baa -0.0128 -1.718 -0.613 -0.573 -0.5201 -0.5577 0.6469 15 C(13) Bbb -0.0037 -0.490 -0.175 -0.164 0.7639 0.0351 0.6444 Bcc 0.0165 2.209 0.788 0.737 -0.3821 0.8293 0.4078 Baa -0.0076 -4.036 -1.440 -1.346 0.7014 0.7073 -0.0882 16 H(1) Bbb -0.0060 -3.212 -1.146 -1.071 0.3396 -0.2228 0.9138 Bcc 0.0136 7.248 2.586 2.418 -0.6267 0.6709 0.3965 Baa -0.0033 -1.779 -0.635 -0.593 -0.4661 -0.5928 0.6568 17 H(1) Bbb -0.0027 -1.432 -0.511 -0.478 0.4575 0.4739 0.7524 Bcc 0.0060 3.211 1.146 1.071 0.7572 -0.6512 -0.0503 Baa -0.0059 -3.150 -1.124 -1.051 0.9046 0.3240 -0.2769 18 H(1) Bbb -0.0055 -2.953 -1.054 -0.985 0.2377 0.1556 0.9588 Bcc 0.0114 6.103 2.178 2.036 -0.3538 0.9332 -0.0637 Baa -0.8363 60.511 21.592 20.184 0.2166 0.0569 0.9746 19 O(17) Bbb -0.7284 52.706 18.807 17.581 0.9042 -0.3881 -0.1783 Bcc 1.5647 -113.217 -40.399 -37.765 0.3681 0.9199 -0.1355 Baa -1.5475 111.977 39.956 37.351 0.4987 -0.0761 0.8634 20 O(17) Bbb -1.5096 109.234 38.978 36.437 0.7828 -0.3883 -0.4864 Bcc 3.0571 -221.211 -78.934 -73.788 0.3723 0.9184 -0.1340 Baa -0.0071 0.511 0.182 0.171 -0.4549 0.8696 0.1919 21 O(17) Bbb 0.0010 -0.074 -0.026 -0.025 0.3405 -0.0293 0.9398 Bcc 0.0061 -0.438 -0.156 -0.146 0.8229 0.4928 -0.2827 Baa -0.0106 0.771 0.275 0.257 0.9136 -0.3768 -0.1524 22 O(17) Bbb -0.0048 0.347 0.124 0.116 0.3282 0.4627 0.8235 Bcc 0.0155 -1.118 -0.399 -0.373 0.2398 0.8024 -0.5465 Baa -0.0076 -4.063 -1.450 -1.355 0.9308 -0.2683 -0.2482 23 H(1) Bbb -0.0067 -3.573 -1.275 -1.192 0.1258 -0.4025 0.9067 Bcc 0.0143 7.636 2.725 2.547 0.3432 0.8752 0.3409 --------------------------------------------------------------------------------- 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 6 0.000169889 0.000277937 -0.001431648 2 1 -0.002928014 0.001630777 -0.000955169 3 1 -0.000102752 -0.002733841 -0.002413980 4 1 0.002478127 0.002145699 -0.002181721 5 6 -0.004786801 0.002061438 -0.000617926 6 6 0.001458431 0.003768957 0.004200992 7 1 0.001351228 -0.001449838 0.002282285 8 6 -0.001110625 -0.000074365 0.000521813 9 1 -0.001411146 -0.003068116 0.002226665 10 1 0.000063530 0.002680016 0.002705241 11 6 -0.000944180 0.000135985 -0.000333942 12 1 -0.000081200 0.003148851 -0.002085528 13 1 -0.004012197 0.000376937 0.001562872 14 1 -0.000837804 -0.002616195 -0.002714439 15 6 0.000337212 0.001011433 0.000925249 16 1 0.001080419 0.000237725 0.003500227 17 1 -0.002594533 0.002263076 0.000224051 18 1 0.002583789 0.002666770 -0.001112861 19 8 -0.002121746 -0.002139491 -0.017631427 20 8 0.011376572 -0.001720891 0.018191739 21 8 -0.012622455 0.002716576 -0.006975737 22 8 0.004010365 -0.014834321 0.009431982 23 1 0.008643890 0.003514881 -0.007318737 ------------------------------------------------------------------- Cartesian Forces: Max 0.018191739 RMS 0.004966298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021473104 RMS 0.003794950 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 0.00230 0.00230 0.00298 0.00414 Eigenvalues --- 0.00422 0.00619 0.01195 0.02983 0.03429 Eigenvalues --- 0.03635 0.04608 0.04664 0.05263 0.05550 Eigenvalues --- 0.05567 0.05607 0.05725 0.05763 0.06385 Eigenvalues --- 0.07067 0.07850 0.09148 0.12789 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16324 Eigenvalues --- 0.17197 0.17793 0.20021 0.22010 0.25000 Eigenvalues --- 0.25000 0.27356 0.28444 0.28934 0.29741 Eigenvalues --- 0.29795 0.31222 0.34028 0.34085 0.34120 Eigenvalues --- 0.34167 0.34195 0.34226 0.34227 0.34252 Eigenvalues --- 0.34310 0.34435 0.34464 0.34565 0.38100 Eigenvalues --- 0.39925 0.51879 0.61662 RFO step: Lambda=-4.53583282D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06004631 RMS(Int)= 0.00071662 Iteration 2 RMS(Cart)= 0.00098079 RMS(Int)= 0.00003892 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00003892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06386 -0.00342 0.00000 -0.00978 -0.00978 2.05409 R2 2.06555 -0.00357 0.00000 -0.01023 -0.01023 2.05532 R3 2.06949 -0.00389 0.00000 -0.01122 -0.01122 2.05827 R4 2.88483 -0.00701 0.00000 -0.02321 -0.02321 2.86162 R5 2.93568 -0.00860 0.00000 -0.03091 -0.03091 2.90476 R6 2.88375 -0.00718 0.00000 -0.02374 -0.02374 2.86001 R7 2.85591 -0.00997 0.00000 -0.03148 -0.03148 2.82443 R8 2.07049 -0.00295 0.00000 -0.00851 -0.00851 2.06198 R9 2.91178 -0.00836 0.00000 -0.02894 -0.02894 2.88284 R10 2.71655 -0.00977 0.00000 -0.02419 -0.02419 2.69235 R11 2.07187 -0.00404 0.00000 -0.01171 -0.01171 2.06016 R12 2.07283 -0.00378 0.00000 -0.01097 -0.01097 2.06186 R13 2.90142 -0.00672 0.00000 -0.02287 -0.02287 2.87855 R14 2.07003 -0.00368 0.00000 -0.01061 -0.01061 2.05942 R15 2.07127 -0.00431 0.00000 -0.01247 -0.01247 2.05880 R16 2.06906 -0.00381 0.00000 -0.01096 -0.01096 2.05810 R17 2.06603 -0.00357 0.00000 -0.01024 -0.01024 2.05578 R18 2.06811 -0.00334 0.00000 -0.00962 -0.00962 2.05849 R19 2.06951 -0.00383 0.00000 -0.01105 -0.01105 2.05846 R20 2.49649 -0.02147 0.00000 -0.03457 -0.03457 2.46192 R21 2.74219 -0.01708 0.00000 -0.04431 -0.04431 2.69788 R22 1.84715 -0.01184 0.00000 -0.02262 -0.02262 1.82453 A1 1.88677 0.00063 0.00000 0.00275 0.00274 1.88951 A2 1.88878 0.00062 0.00000 0.00396 0.00396 1.89274 A3 1.92853 -0.00067 0.00000 -0.00455 -0.00456 1.92397 A4 1.90144 0.00076 0.00000 0.00547 0.00546 1.90690 A5 1.94285 -0.00076 0.00000 -0.00475 -0.00476 1.93809 A6 1.91434 -0.00049 0.00000 -0.00243 -0.00244 1.91190 A7 2.01196 -0.00066 0.00000 -0.00863 -0.00870 2.00326 A8 1.96721 0.00060 0.00000 -0.00035 -0.00048 1.96673 A9 1.76730 0.00013 0.00000 0.00678 0.00680 1.77410 A10 1.96731 -0.00061 0.00000 -0.00801 -0.00808 1.95923 A11 1.84413 0.00056 0.00000 0.00747 0.00752 1.85165 A12 1.88540 0.00014 0.00000 0.00659 0.00660 1.89201 A13 1.85970 0.00109 0.00000 0.00726 0.00731 1.86700 A14 2.04637 -0.00372 0.00000 -0.02318 -0.02321 2.02315 A15 1.93827 0.00051 0.00000 -0.00241 -0.00253 1.93575 A16 1.87738 0.00097 0.00000 0.00769 0.00770 1.88508 A17 1.87619 -0.00024 0.00000 0.01059 0.01055 1.88674 A18 1.85905 0.00159 0.00000 0.00305 0.00287 1.86192 A19 1.83565 0.00108 0.00000 0.00726 0.00734 1.84300 A20 1.88820 0.00117 0.00000 -0.00062 -0.00076 1.88744 A21 2.05642 -0.00385 0.00000 -0.01929 -0.01934 2.03708 A22 1.85449 -0.00041 0.00000 0.00566 0.00564 1.86013 A23 1.89633 0.00142 0.00000 0.01134 0.01140 1.90773 A24 1.92118 0.00087 0.00000 -0.00153 -0.00167 1.91951 A25 1.96578 -0.00112 0.00000 -0.00790 -0.00792 1.95786 A26 1.91210 0.00001 0.00000 0.00135 0.00135 1.91346 A27 1.94499 -0.00052 0.00000 -0.00338 -0.00340 1.94159 A28 1.86833 0.00060 0.00000 0.00406 0.00406 1.87239 A29 1.88919 0.00064 0.00000 0.00157 0.00154 1.89073 A30 1.87995 0.00050 0.00000 0.00516 0.00516 1.88512 A31 1.94759 -0.00084 0.00000 -0.00532 -0.00534 1.94225 A32 1.91807 -0.00096 0.00000 -0.00652 -0.00654 1.91153 A33 1.91825 -0.00039 0.00000 -0.00150 -0.00150 1.91676 A34 1.89920 0.00076 0.00000 0.00295 0.00292 1.90212 A35 1.89204 0.00079 0.00000 0.00607 0.00607 1.89811 A36 1.88746 0.00073 0.00000 0.00485 0.00485 1.89230 A37 1.98671 -0.00363 0.00000 -0.01427 -0.01427 1.97244 A38 1.91283 -0.00271 0.00000 -0.01066 -0.01066 1.90217 A39 1.78344 -0.00111 0.00000 -0.00675 -0.00675 1.77669 D1 -1.23973 0.00054 0.00000 0.01208 0.01208 -1.22766 D2 1.05274 -0.00040 0.00000 -0.00847 -0.00848 1.04426 D3 3.06290 0.00008 0.00000 0.00281 0.00281 3.06572 D4 0.85695 0.00038 0.00000 0.00938 0.00938 0.86633 D5 -3.13376 -0.00056 0.00000 -0.01118 -0.01118 3.13825 D6 -1.12360 -0.00008 0.00000 0.00010 0.00012 -1.12348 D7 2.96260 0.00051 0.00000 0.01154 0.01153 2.97413 D8 -1.02811 -0.00043 0.00000 -0.00902 -0.00902 -1.03713 D9 0.98205 0.00005 0.00000 0.00226 0.00227 0.98432 D10 -2.78786 -0.00038 0.00000 0.00261 0.00264 -2.78523 D11 1.39258 -0.00007 0.00000 0.00204 0.00212 1.39469 D12 -0.74972 0.00023 0.00000 0.01821 0.01820 -0.73152 D13 1.20289 -0.00001 0.00000 0.01952 0.01948 1.22237 D14 -0.89985 0.00029 0.00000 0.01895 0.01896 -0.88089 D15 -3.04215 0.00060 0.00000 0.03512 0.03505 -3.00710 D16 -0.85243 -0.00020 0.00000 0.01121 0.01121 -0.84122 D17 -2.95517 0.00011 0.00000 0.01064 0.01069 -2.94448 D18 1.18572 0.00042 0.00000 0.02681 0.02677 1.21249 D19 3.12503 0.00067 0.00000 0.01543 0.01543 3.14046 D20 -1.04972 0.00041 0.00000 0.01124 0.01125 -1.03847 D21 1.02549 0.00048 0.00000 0.01227 0.01228 1.03776 D22 -0.84359 -0.00029 0.00000 -0.00502 -0.00502 -0.84861 D23 1.26485 -0.00055 0.00000 -0.00921 -0.00920 1.25564 D24 -2.94313 -0.00048 0.00000 -0.00818 -0.00817 -2.95131 D25 1.18727 0.00013 0.00000 0.00371 0.00369 1.19096 D26 -2.98748 -0.00013 0.00000 -0.00049 -0.00049 -2.98797 D27 -0.91228 -0.00006 0.00000 0.00055 0.00054 -0.91173 D28 -2.97051 -0.00070 0.00000 -0.04408 -0.04406 -3.01457 D29 1.20906 -0.00024 0.00000 -0.04045 -0.04045 1.16862 D30 -0.90044 0.00010 0.00000 -0.03856 -0.03858 -0.93902 D31 3.02186 0.00051 0.00000 0.04543 0.04541 3.06727 D32 1.04568 -0.00005 0.00000 0.03581 0.03581 1.08148 D33 -1.14621 0.00073 0.00000 0.05353 0.05349 -1.09272 D34 0.92843 0.00079 0.00000 0.04532 0.04535 0.97378 D35 -1.04775 0.00023 0.00000 0.03571 0.03574 -1.01200 D36 3.04355 0.00102 0.00000 0.05343 0.05342 3.09698 D37 -1.07891 -0.00017 0.00000 0.02799 0.02800 -1.05091 D38 -3.05509 -0.00072 0.00000 0.01837 0.01840 -3.03669 D39 1.03622 0.00006 0.00000 0.03610 0.03608 1.07229 D40 -1.55694 -0.00143 0.00000 -0.00669 -0.00673 -1.56367 D41 0.47107 0.00001 0.00000 0.00691 0.00689 0.47797 D42 2.47922 0.00179 0.00000 0.02227 0.02232 2.50154 D43 1.24303 -0.00029 0.00000 -0.00358 -0.00353 1.23950 D44 -2.96283 -0.00025 0.00000 -0.00261 -0.00257 -2.96540 D45 -0.88410 0.00006 0.00000 0.00256 0.00259 -0.88151 D46 -2.95664 -0.00038 0.00000 0.00184 0.00182 -2.95481 D47 -0.87931 -0.00033 0.00000 0.00281 0.00279 -0.87653 D48 1.19942 -0.00003 0.00000 0.00798 0.00795 1.20737 D49 -0.93259 0.00042 0.00000 0.01425 0.01424 -0.91834 D50 1.14474 0.00047 0.00000 0.01523 0.01521 1.15995 D51 -3.05972 0.00078 0.00000 0.02040 0.02037 -3.03935 D52 1.48289 -0.00061 0.00000 -0.05711 -0.05711 1.42577 Item Value Threshold Converged? Maximum Force 0.021473 0.000450 NO RMS Force 0.003795 0.000300 NO Maximum Displacement 0.241820 0.001800 NO RMS Displacement 0.060086 0.001200 NO Predicted change in Energy=-2.361464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070482 -0.885922 1.674528 2 1 0 0.909732 -1.347496 1.761967 3 1 0 -0.047865 0.064685 2.202517 4 1 0 -0.802925 -1.540693 2.144780 5 6 0 -0.428797 -0.689653 0.216379 6 6 0 0.387232 0.393408 -0.507398 7 1 0 -0.185861 0.689005 -1.387627 8 6 0 1.781430 -0.019253 -0.969103 9 1 0 2.172775 0.836070 -1.520275 10 1 0 1.674128 -0.831370 -1.689815 11 6 0 2.773331 -0.414993 0.117107 12 1 0 2.522848 -1.372159 0.573996 13 1 0 3.768893 -0.513027 -0.314388 14 1 0 2.819481 0.337908 0.902695 15 6 0 -0.466379 -1.990814 -0.555699 16 1 0 -0.726745 -1.823720 -1.598655 17 1 0 0.509944 -2.471429 -0.506827 18 1 0 -1.202575 -2.661263 -0.114040 19 8 0 -1.822864 -0.160131 0.316834 20 8 0 -2.410823 -0.050919 -0.840597 21 8 0 0.553404 1.542084 0.318915 22 8 0 -0.536623 2.436588 0.095507 23 1 0 -1.224217 2.053361 0.654558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086975 0.000000 3 H 1.087629 1.762195 0.000000 4 H 1.089190 1.765521 1.775018 0.000000 5 C 1.514302 2.147849 2.158443 2.140787 0.000000 6 C 2.570407 2.907537 2.764237 3.491600 1.537133 7 H 3.445360 3.907378 3.646636 4.222585 2.128980 8 C 3.342077 3.159562 3.662313 4.323186 2.596134 9 H 4.266640 4.139607 4.402891 5.285491 3.480226 10 H 3.790177 3.572881 4.349531 4.619853 2.841822 11 C 3.276371 2.654831 3.540927 4.262424 3.215418 12 H 2.858839 2.003504 3.365288 3.681920 3.050559 13 H 4.340005 3.630757 4.608276 5.291987 4.234798 14 H 3.231930 2.688136 3.160041 4.265412 3.475374 15 C 2.520205 2.771121 3.465254 2.758343 1.513452 16 H 3.467546 3.768106 4.298355 3.754891 2.160840 17 H 2.758448 2.563295 3.752808 3.101760 2.139857 18 H 2.762688 3.115642 3.759067 2.552971 2.143631 19 O 2.332584 3.311393 2.599416 2.507511 1.494626 20 O 3.535574 4.413675 3.854540 3.703679 2.335296 21 O 2.849936 3.249468 2.468235 3.831047 2.440467 22 O 3.708055 4.380448 3.210031 4.482098 3.130435 23 H 3.318257 4.164843 2.781153 3.913499 2.889432 6 7 8 9 10 6 C 0.000000 7 H 1.091154 0.000000 8 C 1.525533 2.132376 0.000000 9 H 2.100007 2.366936 1.090192 0.000000 10 H 2.134079 2.421243 1.091088 1.748642 0.000000 11 C 2.595570 3.498550 1.523263 2.146356 2.155594 12 H 2.974474 3.928546 2.182019 3.063461 2.477421 13 H 3.506353 4.270458 2.149994 2.412845 2.526101 14 H 2.811988 3.794856 2.169964 2.556790 3.065967 15 C 2.532884 2.819970 3.018377 3.985826 2.685572 16 H 2.710616 2.578929 3.153312 3.935459 2.599472 17 H 2.867464 3.353848 2.800633 3.838181 2.333362 18 H 3.466011 3.725591 4.076228 5.059823 3.755927 19 O 2.422868 2.511175 3.829415 4.509159 4.087316 20 O 2.852641 2.407734 4.194342 4.717847 4.244655 21 O 1.424733 2.046105 2.367449 2.550184 3.305194 22 O 2.321980 2.318786 3.540893 3.537407 4.330629 23 H 2.588891 2.666490 3.995738 4.213223 4.713615 11 12 13 14 15 11 C 0.000000 12 H 1.089796 0.000000 13 H 1.089470 1.754982 0.000000 14 H 1.089100 1.766455 1.762602 0.000000 15 C 3.664915 3.254907 4.492173 4.283309 0.000000 16 H 4.144741 3.934993 4.855720 4.848206 1.087873 17 H 3.121081 2.535421 3.806984 3.900396 1.089305 18 H 4.572415 4.001744 5.419460 5.119151 1.089288 19 O 4.607586 4.518889 5.638327 4.705597 2.439829 20 O 5.284429 5.299798 6.219271 5.526874 2.761380 21 O 2.966303 3.526555 3.868324 2.631719 3.779719 22 O 4.368956 4.908755 5.235047 4.039733 4.475589 23 H 4.728849 5.077517 5.697048 4.399528 4.288868 16 17 18 19 20 16 H 0.000000 17 H 1.772290 0.000000 18 H 1.769738 1.767212 0.000000 19 O 2.763711 3.385632 2.612675 0.000000 20 O 2.559998 3.808037 2.966756 1.302793 0.000000 21 O 4.079766 4.097808 4.575919 2.923044 3.559321 22 O 4.588742 5.054379 5.145434 2.906261 3.252170 23 H 4.511785 4.982956 4.776912 2.317754 2.841042 21 22 23 21 O 0.000000 22 O 1.427658 0.000000 23 H 1.879892 0.965498 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 6 0 -0.038426 -0.879032 1.677727 2 1 0 0.958406 -1.303472 1.765426 3 1 0 -0.050187 0.074276 2.201180 4 1 0 -0.745212 -1.558286 2.152493 5 6 0 -0.406374 -0.703183 0.219371 6 6 0 0.367584 0.405950 -0.511101 7 1 0 -0.217655 0.675850 -1.391593 8 6 0 1.775322 0.043129 -0.973578 9 1 0 2.133653 0.909744 -1.529542 10 1 0 1.696970 -0.775852 -1.690239 11 6 0 2.783163 -0.310307 0.112546 12 1 0 2.569211 -1.273915 0.574434 13 1 0 3.780911 -0.373377 -0.320427 14 1 0 2.802720 0.447540 0.894482 15 6 0 -0.396984 -2.008523 -0.546485 16 1 0 -0.665230 -1.856205 -1.589707 17 1 0 0.596598 -2.452320 -0.497255 18 1 0 -1.106989 -2.703720 -0.100230 19 8 0 -1.818963 -0.225308 0.320051 20 8 0 -2.412629 -0.143542 -0.836731 21 8 0 0.492454 1.563946 0.309458 22 8 0 -0.630434 2.416286 0.083963 23 1 0 -1.302328 2.010475 0.646159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5779571 1.1888210 0.8982588 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 623.3571032968 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 = 623.3396816699 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-b052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 0.002307 -0.001342 -0.019086 Ang= 2.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.179582426 A.U. after 17 cycles NFock= 17 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000542852 -0.000697476 0.001188090 2 1 -0.001499416 0.000369610 0.000935843 3 1 0.000084213 -0.000210349 0.000204132 4 1 -0.000033697 0.000026792 0.000124483 5 6 -0.003162743 0.001096589 0.000995970 6 6 0.003240755 0.001563504 0.002007027 7 1 0.000030810 0.000123729 0.000133180 8 6 -0.000268912 -0.000955329 -0.001026061 9 1 0.000299931 -0.000214735 0.000065681 10 1 0.000444721 0.000587512 -0.000348768 11 6 0.001528776 -0.000000178 -0.000633748 12 1 0.000977094 0.000254921 -0.000796142 13 1 0.000128457 0.000003522 0.000441136 14 1 0.000093562 -0.000202312 0.000239407 15 6 -0.000386856 -0.001167106 -0.000024596 16 1 0.000066307 -0.000210510 -0.000099038 17 1 -0.000518121 -0.000228566 -0.000034490 18 1 0.000065934 -0.000223402 -0.000182762 19 8 0.000270962 -0.001372684 -0.005529684 20 8 0.000155491 0.000007726 0.003860774 21 8 -0.003453431 0.002336540 -0.004318817 22 8 0.002242705 -0.003031921 0.003274026 23 1 -0.000849393 0.002144122 -0.000475643 ------------------------------------------------------------------- Cartesian Forces: Max 0.005529684 RMS 0.001514630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005765516 RMS 0.001409381 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= -1.96D-03 DEPred=-2.36D-03 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D-01 6.1286D-01 Trust test= 8.32D-01 RLast= 2.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00230 0.00240 0.00297 0.00414 Eigenvalues --- 0.00422 0.00635 0.01192 0.03123 0.03590 Eigenvalues --- 0.03906 0.04672 0.04841 0.05342 0.05602 Eigenvalues --- 0.05610 0.05621 0.05760 0.05805 0.06328 Eigenvalues --- 0.06996 0.07687 0.08957 0.12645 0.15803 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16174 0.16315 Eigenvalues --- 0.17124 0.17466 0.20273 0.22236 0.24364 Eigenvalues --- 0.25047 0.27548 0.28535 0.29217 0.29754 Eigenvalues --- 0.30171 0.32679 0.34037 0.34097 0.34110 Eigenvalues --- 0.34149 0.34181 0.34226 0.34245 0.34290 Eigenvalues --- 0.34399 0.34418 0.34455 0.35987 0.38121 Eigenvalues --- 0.40536 0.51297 0.58558 RFO step: Lambda=-1.67743070D-03 EMin= 2.20172162D-03 Quartic linear search produced a step of -0.13323. Iteration 1 RMS(Cart)= 0.12355268 RMS(Int)= 0.00351295 Iteration 2 RMS(Cart)= 0.00546977 RMS(Int)= 0.00004199 Iteration 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.00004158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05409 -0.00143 0.00130 -0.00823 -0.00692 2.04716 R2 2.05532 -0.00008 0.00136 -0.00511 -0.00375 2.05157 R3 2.05827 0.00006 0.00150 -0.00524 -0.00374 2.05453 R4 2.86162 0.00222 0.00309 -0.00480 -0.00170 2.85991 R5 2.90476 0.00486 0.00412 0.00029 0.00441 2.90917 R6 2.86001 0.00177 0.00316 -0.00635 -0.00318 2.85683 R7 2.82443 -0.00099 0.00419 -0.01783 -0.01363 2.81080 R8 2.06198 -0.00009 0.00113 -0.00431 -0.00317 2.05881 R9 2.88284 0.00369 0.00386 -0.00284 0.00102 2.88386 R10 2.69235 0.00005 0.00322 -0.01150 -0.00827 2.68408 R11 2.06016 -0.00009 0.00156 -0.00585 -0.00429 2.05587 R12 2.06186 -0.00025 0.00146 -0.00589 -0.00443 2.05743 R13 2.87855 0.00122 0.00305 -0.00738 -0.00434 2.87421 R14 2.05942 -0.00078 0.00141 -0.00705 -0.00563 2.05378 R15 2.05880 -0.00006 0.00166 -0.00613 -0.00447 2.05433 R16 2.05810 0.00004 0.00146 -0.00517 -0.00371 2.05439 R17 2.05578 0.00005 0.00136 -0.00480 -0.00343 2.05235 R18 2.05849 -0.00036 0.00128 -0.00552 -0.00424 2.05425 R19 2.05846 0.00002 0.00147 -0.00526 -0.00378 2.05467 R20 2.46192 -0.00350 0.00461 -0.02139 -0.01678 2.44514 R21 2.69788 -0.00206 0.00590 -0.02586 -0.01995 2.67793 R22 1.82453 -0.00052 0.00301 -0.01169 -0.00867 1.81585 A1 1.88951 -0.00065 -0.00036 -0.00039 -0.00076 1.88874 A2 1.89274 -0.00065 -0.00053 -0.00158 -0.00211 1.89064 A3 1.92397 0.00151 0.00061 0.00669 0.00729 1.93126 A4 1.90690 -0.00019 -0.00073 -0.00003 -0.00076 1.90614 A5 1.93809 0.00017 0.00063 -0.00136 -0.00073 1.93735 A6 1.91190 -0.00023 0.00032 -0.00332 -0.00300 1.90891 A7 2.00326 0.00097 0.00116 0.00623 0.00739 2.01065 A8 1.96673 -0.00048 0.00006 -0.00064 -0.00061 1.96613 A9 1.77410 -0.00045 -0.00091 -0.00468 -0.00560 1.76850 A10 1.95923 0.00020 0.00108 0.00148 0.00255 1.96178 A11 1.85165 -0.00004 -0.00100 0.00184 0.00086 1.85251 A12 1.89201 -0.00032 -0.00088 -0.00560 -0.00649 1.88551 A13 1.86700 -0.00151 -0.00097 -0.01158 -0.01245 1.85455 A14 2.02315 0.00443 0.00309 0.01448 0.01745 2.04060 A15 1.93575 -0.00061 0.00034 0.00668 0.00678 1.94253 A16 1.88508 -0.00172 -0.00103 -0.01390 -0.01483 1.87025 A17 1.88674 0.00038 -0.00141 -0.00442 -0.00578 1.88096 A18 1.86192 -0.00117 -0.00038 0.00701 0.00640 1.86832 A19 1.84300 -0.00159 -0.00098 -0.00632 -0.00726 1.83574 A20 1.88744 -0.00098 0.00010 0.00432 0.00436 1.89180 A21 2.03708 0.00473 0.00258 0.01156 0.01411 2.05119 A22 1.86013 0.00047 -0.00075 -0.00446 -0.00521 1.85492 A23 1.90773 -0.00155 -0.00152 -0.00612 -0.00761 1.90012 A24 1.91951 -0.00136 0.00022 -0.00052 -0.00039 1.91912 A25 1.95786 0.00029 0.00106 -0.00235 -0.00129 1.95656 A26 1.91346 0.00039 -0.00018 0.00165 0.00146 1.91492 A27 1.94159 0.00035 0.00045 0.00134 0.00179 1.94338 A28 1.87239 -0.00062 -0.00054 -0.00345 -0.00399 1.86840 A29 1.89073 -0.00011 -0.00021 0.00205 0.00185 1.89259 A30 1.88512 -0.00036 -0.00069 0.00069 0.00000 1.88512 A31 1.94225 0.00020 0.00071 -0.00128 -0.00057 1.94168 A32 1.91153 0.00042 0.00087 -0.00097 -0.00009 1.91144 A33 1.91676 0.00027 0.00020 0.00052 0.00072 1.91748 A34 1.90212 -0.00027 -0.00039 0.00038 -0.00001 1.90211 A35 1.89811 -0.00025 -0.00081 0.00165 0.00084 1.89895 A36 1.89230 -0.00041 -0.00065 -0.00027 -0.00091 1.89139 A37 1.97244 0.00398 0.00190 0.00668 0.00858 1.98102 A38 1.90217 0.00577 0.00142 0.01451 0.01593 1.91810 A39 1.77669 0.00405 0.00090 0.01821 0.01911 1.79579 D1 -1.22766 -0.00040 -0.00161 -0.01371 -0.01533 -1.24298 D2 1.04426 0.00035 0.00113 -0.00634 -0.00521 1.03906 D3 3.06572 -0.00049 -0.00037 -0.01578 -0.01616 3.04956 D4 0.86633 -0.00010 -0.00125 -0.01069 -0.01195 0.85438 D5 3.13825 0.00064 0.00149 -0.00332 -0.00183 3.13642 D6 -1.12348 -0.00020 -0.00002 -0.01277 -0.01278 -1.13626 D7 2.97413 -0.00039 -0.00154 -0.01380 -0.01534 2.95879 D8 -1.03713 0.00036 0.00120 -0.00643 -0.00522 -1.04235 D9 0.98432 -0.00048 -0.00030 -0.01587 -0.01617 0.96815 D10 -2.78523 0.00080 -0.00035 0.12859 0.12824 -2.65699 D11 1.39469 0.00130 -0.00028 0.14576 0.14553 1.54023 D12 -0.73152 0.00003 -0.00243 0.12007 0.11761 -0.61391 D13 1.22237 0.00039 -0.00260 0.12230 0.11970 1.34207 D14 -0.88089 0.00089 -0.00253 0.13947 0.13699 -0.74390 D15 -3.00710 -0.00038 -0.00467 0.11378 0.10907 -2.89804 D16 -0.84122 0.00070 -0.00149 0.12713 0.12564 -0.71558 D17 -2.94448 0.00120 -0.00142 0.14430 0.14293 -2.80156 D18 1.21249 -0.00007 -0.00357 0.11861 0.11501 1.32749 D19 3.14046 -0.00067 -0.00206 0.00447 0.00242 -3.14031 D20 -1.03847 -0.00060 -0.00150 0.00347 0.00198 -1.03649 D21 1.03776 -0.00067 -0.00164 0.00287 0.00124 1.03901 D22 -0.84861 0.00046 0.00067 0.01409 0.01475 -0.83386 D23 1.25564 0.00053 0.00123 0.01309 0.01432 1.26996 D24 -2.95131 0.00045 0.00109 0.01249 0.01358 -2.93773 D25 1.19096 0.00032 -0.00049 0.01370 0.01320 1.20417 D26 -2.98797 0.00039 0.00006 0.01270 0.01277 -2.97520 D27 -0.91173 0.00031 -0.00007 0.01210 0.01203 -0.89970 D28 -3.01457 0.00080 0.00587 0.01853 0.02439 -2.99019 D29 1.16862 -0.00006 0.00539 0.01294 0.01833 1.18694 D30 -0.93902 -0.00010 0.00514 0.01314 0.01830 -0.92072 D31 3.06727 -0.00066 -0.00605 0.02876 0.02266 3.08993 D32 1.08148 0.00001 -0.00477 0.03496 0.03016 1.11164 D33 -1.09272 -0.00085 -0.00713 0.02343 0.01622 -1.07649 D34 0.97378 -0.00032 -0.00604 0.04461 0.03858 1.01236 D35 -1.01200 0.00035 -0.00476 0.05081 0.04608 -0.96592 D36 3.09698 -0.00051 -0.00712 0.03928 0.03215 3.12913 D37 -1.05091 0.00068 -0.00373 0.05302 0.04934 -1.00157 D38 -3.03669 0.00135 -0.00245 0.05922 0.05684 -2.97985 D39 1.07229 0.00048 -0.00481 0.04769 0.04290 1.11520 D40 -1.56367 0.00242 0.00090 0.03794 0.03884 -1.52483 D41 0.47797 0.00048 -0.00092 0.02506 0.02414 0.50211 D42 2.50154 -0.00193 -0.00297 0.01031 0.00733 2.50887 D43 1.23950 0.00088 0.00047 0.06125 0.06173 1.30123 D44 -2.96540 0.00054 0.00034 0.05654 0.05689 -2.90852 D45 -0.88151 0.00056 -0.00035 0.05930 0.05897 -0.82254 D46 -2.95481 0.00084 -0.00024 0.05616 0.05590 -2.89891 D47 -0.87653 0.00050 -0.00037 0.05144 0.05106 -0.82547 D48 1.20737 0.00052 -0.00106 0.05420 0.05314 1.26050 D49 -0.91834 -0.00028 -0.00190 0.04690 0.04500 -0.87334 D50 1.15995 -0.00062 -0.00203 0.04218 0.04016 1.20010 D51 -3.03935 -0.00060 -0.00271 0.04495 0.04224 -2.99711 D52 1.42577 0.00105 0.00761 0.07910 0.08671 1.51248 Item Value Threshold Converged? Maximum Force 0.005766 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.394853 0.001800 NO RMS Displacement 0.123836 0.001200 NO Predicted change in Energy=-1.030453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191294 -0.812325 1.711347 2 1 0 0.784164 -1.244083 1.900104 3 1 0 -0.234189 0.156054 2.200250 4 1 0 -0.944124 -1.465821 2.145186 5 6 0 -0.437923 -0.680433 0.224015 6 6 0 0.389891 0.407548 -0.483781 7 1 0 -0.199425 0.729371 -1.341739 8 6 0 1.763216 -0.001370 -1.008809 9 1 0 2.150562 0.882126 -1.511771 10 1 0 1.624929 -0.756210 -1.781114 11 6 0 2.790042 -0.479342 0.006333 12 1 0 2.574274 -1.482306 0.365048 13 1 0 3.774240 -0.510401 -0.454306 14 1 0 2.840624 0.188588 0.862590 15 6 0 -0.379390 -2.008509 -0.495867 16 1 0 -0.557969 -1.887492 -1.560283 17 1 0 0.599824 -2.457603 -0.350419 18 1 0 -1.129323 -2.682568 -0.089129 19 8 0 -1.847751 -0.206810 0.202522 20 8 0 -2.365987 -0.182648 -0.982827 21 8 0 0.584443 1.536110 0.356400 22 8 0 -0.500716 2.436281 0.213940 23 1 0 -1.141078 2.102110 0.847669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083311 0.000000 3 H 1.085645 1.757133 0.000000 4 H 1.087210 1.759606 1.771304 0.000000 5 C 1.513400 2.149529 2.155626 2.136346 0.000000 6 C 2.577684 2.926814 2.767083 3.492932 1.539465 7 H 3.420267 3.920652 3.588257 4.187134 2.120380 8 C 3.446304 3.311292 3.783183 4.407039 2.612661 9 H 4.329428 4.246021 4.471389 5.335098 3.486373 10 H 3.936890 3.807397 4.487740 4.745463 2.877784 11 C 3.450552 2.862645 3.789851 4.414955 3.241539 12 H 3.147977 2.370155 3.733584 3.943131 3.120292 13 H 4.528430 3.875834 4.853693 5.471120 4.269818 14 H 3.303747 2.712565 3.353337 4.325094 3.451354 15 C 2.517544 2.771079 3.460558 2.754740 1.511767 16 H 3.463235 3.766905 4.292147 3.749323 2.157573 17 H 2.753849 2.563487 3.746024 3.097652 2.136639 18 H 2.760330 3.112510 3.755036 2.550870 2.141176 19 O 2.321002 3.299196 2.593486 2.485074 1.487412 20 O 3.519141 4.400157 3.845941 3.667791 2.328452 21 O 2.820070 3.186280 2.444278 3.814166 2.444549 22 O 3.590461 4.247251 3.035770 4.376383 3.117362 23 H 3.184645 4.001398 2.537530 3.801642 2.936992 6 7 8 9 10 6 C 0.000000 7 H 1.089475 0.000000 8 C 1.526070 2.120563 0.000000 9 H 2.093311 2.361077 1.087921 0.000000 10 H 2.136054 2.393380 1.088743 1.741546 0.000000 11 C 2.605285 3.495025 1.520967 2.137093 2.151537 12 H 3.010579 3.936756 2.176803 3.048364 2.456519 13 H 3.506753 4.256124 2.147278 2.386146 2.537791 14 H 2.804773 3.793865 2.167724 2.568028 3.059368 15 C 2.535601 2.871214 2.980349 3.973473 2.690243 16 H 2.706382 2.650337 3.041296 3.874181 2.468524 17 H 2.875926 3.431955 2.796434 3.861000 2.447952 18 H 3.465917 3.751675 4.049866 5.048623 3.762920 19 O 2.419812 2.445027 3.814264 4.484539 4.036850 20 O 2.862209 2.377937 4.133262 4.670412 4.110188 21 O 1.420354 2.036898 2.370052 2.523982 3.302470 22 O 2.322875 2.329046 3.544382 3.524592 4.323263 23 H 2.643514 2.750388 4.038077 4.229682 4.767735 11 12 13 14 15 11 C 0.000000 12 H 1.086816 0.000000 13 H 1.087106 1.748102 0.000000 14 H 1.087137 1.763626 1.759102 0.000000 15 C 3.554694 3.121249 4.415733 4.128090 0.000000 16 H 3.955546 3.698922 4.678419 4.661637 1.086056 17 H 2.972851 2.315503 3.725495 3.673542 1.087060 18 H 4.497192 3.919635 5.375556 4.990971 1.087286 19 O 4.649934 4.605172 5.668366 4.751093 2.426921 20 O 5.258431 5.283186 6.171641 5.536441 2.741800 21 O 3.008199 3.615292 3.875598 2.676265 3.770895 22 O 4.401482 4.983344 5.234953 4.078899 4.502743 23 H 4.777598 5.185056 5.716704 4.417662 4.391178 16 17 18 19 20 16 H 0.000000 17 H 1.768977 0.000000 18 H 1.767168 1.763187 0.000000 19 O 2.756032 3.370821 2.594335 0.000000 20 O 2.551250 3.790962 2.928759 1.293911 0.000000 21 O 4.086542 4.055807 4.575230 2.996167 3.667791 22 O 4.673987 5.047751 5.166198 2.966575 3.430783 23 H 4.696294 5.025648 4.875538 2.499343 3.173521 21 22 23 21 O 0.000000 22 O 1.417100 0.000000 23 H 1.881256 0.960909 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 6 0 -0.229226 -0.678489 1.767057 2 1 0 0.743056 -1.094732 2.001518 3 1 0 -0.281012 0.320913 2.187935 4 1 0 -0.989082 -1.302126 2.231516 5 6 0 -0.450294 -0.648779 0.270185 6 6 0 0.389031 0.389767 -0.495915 7 1 0 -0.185597 0.651325 -1.383803 8 6 0 1.771391 -0.051716 -0.968212 9 1 0 2.166891 0.796058 -1.523578 10 1 0 1.646790 -0.857713 -1.689465 11 6 0 2.780837 -0.457605 0.094621 12 1 0 2.559431 -1.434121 0.517190 13 1 0 3.772831 -0.518368 -0.345896 14 1 0 2.816345 0.267265 0.904046 15 6 0 -0.378719 -2.022770 -0.356287 16 1 0 -0.539018 -1.974946 -1.429383 17 1 0 0.598072 -2.459257 -0.163779 18 1 0 -1.135202 -2.668766 0.082590 19 8 0 -1.859780 -0.180086 0.192275 20 8 0 -2.357557 -0.237709 -1.000664 21 8 0 0.568533 1.573339 0.268508 22 8 0 -0.514465 2.459877 0.046386 23 1 0 -1.165468 2.168646 0.690377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5452881 1.1797545 0.8990881 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 622.3800845410 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 = 622.3626222429 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.49D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-b052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999331 0.029030 0.015988 0.015478 Ang= 4.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.179174411 A.U. after 18 cycles NFock= 18 Conv=0.37D-08 -V/T= 2.0056 = 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 6 0.000710919 0.000260131 -0.000386021 2 1 0.003312694 -0.000418150 0.000088944 3 1 0.000164429 0.000656034 0.001305328 4 1 -0.000772888 -0.000851482 0.000607768 5 6 -0.002065386 0.000109807 -0.000173785 6 6 0.000352859 0.000794025 -0.000168490 7 1 -0.000688623 0.000170212 -0.001305674 8 6 0.000391652 0.000875981 0.000185151 9 1 0.000432526 0.001234232 -0.000995180 10 1 -0.000526617 -0.000712746 -0.000738814 11 6 -0.000597815 0.000396896 0.000683906 12 1 -0.001000886 -0.001893427 0.001829322 13 1 0.001475436 -0.000102935 -0.000197991 14 1 0.000483490 0.000866656 0.001181406 15 6 0.000366956 -0.001324457 -0.000298824 16 1 -0.000485022 -0.000338086 -0.001010424 17 1 0.000716387 -0.000786994 -0.000330928 18 1 -0.000947133 -0.000916030 0.000297061 19 8 -0.000603588 -0.000407405 0.002089893 20 8 -0.002079447 0.001154497 -0.002680265 21 8 0.003733219 0.000618191 0.000067303 22 8 0.000585487 0.001593832 -0.002234419 23 1 -0.002958649 -0.000978781 0.002184732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003733219 RMS 0.001218096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004970395 RMS 0.001428311 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.08D-04 DEPred=-1.03D-03 R=-3.96D-01 Trust test=-3.96D-01 RLast= 4.48D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61756. Iteration 1 RMS(Cart)= 0.07626575 RMS(Int)= 0.00134149 Iteration 2 RMS(Cart)= 0.00209228 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00001071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04716 0.00316 0.00428 0.00000 0.00428 2.05144 R2 2.05157 0.00117 0.00232 0.00000 0.00232 2.05389 R3 2.05453 0.00129 0.00231 0.00000 0.00231 2.05684 R4 2.85991 0.00218 0.00105 0.00000 0.00105 2.86096 R5 2.90917 0.00270 -0.00272 0.00000 -0.00272 2.90645 R6 2.85683 0.00358 0.00197 0.00000 0.00197 2.85879 R7 2.81080 0.00279 0.00842 0.00000 0.00842 2.81922 R8 2.05881 0.00145 0.00196 0.00000 0.00196 2.06077 R9 2.88386 -0.00026 -0.00063 0.00000 -0.00063 2.88323 R10 2.68408 0.00117 0.00511 0.00000 0.00511 2.68919 R11 2.05587 0.00162 0.00265 0.00000 0.00265 2.05852 R12 2.05743 0.00109 0.00274 0.00000 0.00274 2.06016 R13 2.87421 0.00281 0.00268 0.00000 0.00268 2.87689 R14 2.05378 0.00255 0.00348 0.00000 0.00348 2.05726 R15 2.05433 0.00142 0.00276 0.00000 0.00276 2.05709 R16 2.05439 0.00149 0.00229 0.00000 0.00229 2.05668 R17 2.05235 0.00103 0.00212 0.00000 0.00212 2.05447 R18 2.05425 0.00093 0.00262 0.00000 0.00262 2.05687 R19 2.05467 0.00133 0.00234 0.00000 0.00234 2.05701 R20 2.44514 0.00331 0.01037 0.00000 0.01037 2.45550 R21 2.67793 0.00221 0.01232 0.00000 0.01232 2.69025 R22 1.81585 0.00375 0.00536 0.00000 0.00536 1.82121 A1 1.88874 -0.00047 0.00047 0.00000 0.00047 1.88921 A2 1.89064 0.00043 0.00130 0.00000 0.00130 1.89193 A3 1.93126 -0.00102 -0.00450 0.00000 -0.00450 1.92676 A4 1.90614 -0.00050 0.00047 0.00000 0.00047 1.90661 A5 1.93735 0.00133 0.00045 0.00000 0.00045 1.93781 A6 1.90891 0.00022 0.00185 0.00000 0.00185 1.91076 A7 2.01065 -0.00216 -0.00457 0.00000 -0.00456 2.00609 A8 1.96613 -0.00020 0.00037 0.00000 0.00039 1.96651 A9 1.76850 0.00132 0.00346 0.00000 0.00346 1.77196 A10 1.96178 0.00141 -0.00158 0.00000 -0.00157 1.96021 A11 1.85251 0.00048 -0.00053 0.00000 -0.00053 1.85198 A12 1.88551 -0.00077 0.00401 0.00000 0.00401 1.88953 A13 1.85455 0.00036 0.00769 0.00000 0.00767 1.86222 A14 2.04060 -0.00353 -0.01078 0.00000 -0.01075 2.02985 A15 1.94253 0.00251 -0.00419 0.00000 -0.00413 1.93840 A16 1.87025 0.00230 0.00916 0.00000 0.00913 1.87938 A17 1.88096 -0.00068 0.00357 0.00000 0.00356 1.88452 A18 1.86832 -0.00078 -0.00395 0.00000 -0.00389 1.86443 A19 1.83574 0.00186 0.00448 0.00000 0.00447 1.84021 A20 1.89180 0.00096 -0.00269 0.00000 -0.00268 1.88912 A21 2.05119 -0.00497 -0.00871 0.00000 -0.00870 2.04248 A22 1.85492 -0.00075 0.00322 0.00000 0.00322 1.85814 A23 1.90012 0.00129 0.00470 0.00000 0.00469 1.90481 A24 1.91912 0.00191 0.00024 0.00000 0.00027 1.91939 A25 1.95656 0.00013 0.00080 0.00000 0.00080 1.95736 A26 1.91492 0.00066 -0.00090 0.00000 -0.00090 1.91402 A27 1.94338 0.00014 -0.00111 0.00000 -0.00111 1.94227 A28 1.86840 0.00001 0.00247 0.00000 0.00247 1.87087 A29 1.89259 -0.00050 -0.00114 0.00000 -0.00114 1.89144 A30 1.88512 -0.00049 0.00000 0.00000 0.00000 1.88512 A31 1.94168 0.00038 0.00035 0.00000 0.00035 1.94203 A32 1.91144 0.00082 0.00006 0.00000 0.00006 1.91150 A33 1.91748 -0.00001 -0.00045 0.00000 -0.00045 1.91703 A34 1.90211 -0.00048 0.00001 0.00000 0.00001 1.90211 A35 1.89895 -0.00043 -0.00052 0.00000 -0.00052 1.89843 A36 1.89139 -0.00032 0.00056 0.00000 0.00056 1.89196 A37 1.98102 0.00282 -0.00530 0.00000 -0.00530 1.97572 A38 1.91810 -0.00178 -0.00984 0.00000 -0.00984 1.90826 A39 1.79579 0.00110 -0.01180 0.00000 -0.01180 1.78400 D1 -1.24298 0.00058 0.00947 0.00000 0.00947 -1.23352 D2 1.03906 0.00038 0.00322 0.00000 0.00322 1.04227 D3 3.04956 0.00013 0.00998 0.00000 0.00998 3.05954 D4 0.85438 0.00018 0.00738 0.00000 0.00738 0.86176 D5 3.13642 -0.00002 0.00113 0.00000 0.00113 3.13755 D6 -1.13626 -0.00027 0.00789 0.00000 0.00789 -1.12837 D7 2.95879 0.00054 0.00947 0.00000 0.00947 2.96827 D8 -1.04235 0.00034 0.00322 0.00000 0.00322 -1.03913 D9 0.96815 0.00009 0.00998 0.00000 0.00998 0.97813 D10 -2.65699 -0.00167 -0.07920 0.00000 -0.07920 -2.73618 D11 1.54023 -0.00269 -0.08987 0.00000 -0.08989 1.45034 D12 -0.61391 -0.00096 -0.07263 0.00000 -0.07262 -0.68653 D13 1.34207 -0.00070 -0.07392 0.00000 -0.07392 1.26815 D14 -0.74390 -0.00172 -0.08460 0.00000 -0.08461 -0.82851 D15 -2.89804 0.00002 -0.06735 0.00000 -0.06734 -2.96538 D16 -0.71558 -0.00083 -0.07759 0.00000 -0.07759 -0.79317 D17 -2.80156 -0.00185 -0.08827 0.00000 -0.08828 -2.88984 D18 1.32749 -0.00012 -0.07102 0.00000 -0.07101 1.25648 D19 -3.14031 0.00075 -0.00149 0.00000 -0.00149 3.14138 D20 -1.03649 0.00094 -0.00122 0.00000 -0.00122 -1.03772 D21 1.03901 0.00105 -0.00077 0.00000 -0.00077 1.03824 D22 -0.83386 -0.00120 -0.00911 0.00000 -0.00911 -0.84297 D23 1.26996 -0.00101 -0.00884 0.00000 -0.00884 1.26112 D24 -2.93773 -0.00091 -0.00839 0.00000 -0.00839 -2.94611 D25 1.20417 -0.00029 -0.00815 0.00000 -0.00815 1.19601 D26 -2.97520 -0.00010 -0.00788 0.00000 -0.00788 -2.98309 D27 -0.89970 0.00001 -0.00743 0.00000 -0.00743 -0.90713 D28 -2.99019 -0.00112 -0.01506 0.00000 -0.01506 -3.00525 D29 1.18694 0.00049 -0.01132 0.00000 -0.01132 1.17563 D30 -0.92072 -0.00103 -0.01130 0.00000 -0.01130 -0.93202 D31 3.08993 -0.00004 -0.01399 0.00000 -0.01398 3.07595 D32 1.11164 -0.00050 -0.01862 0.00000 -0.01862 1.09303 D33 -1.07649 -0.00008 -0.01002 0.00000 -0.01000 -1.08649 D34 1.01236 0.00001 -0.02383 0.00000 -0.02383 0.98853 D35 -0.96592 -0.00045 -0.02846 0.00000 -0.02847 -0.99439 D36 3.12913 -0.00003 -0.01985 0.00000 -0.01985 3.10928 D37 -1.00157 0.00006 -0.03047 0.00000 -0.03048 -1.03205 D38 -2.97985 -0.00039 -0.03510 0.00000 -0.03512 -3.01497 D39 1.11520 0.00002 -0.02650 0.00000 -0.02650 1.08870 D40 -1.52483 -0.00127 -0.02399 0.00000 -0.02399 -1.54882 D41 0.50211 0.00013 -0.01491 0.00000 -0.01491 0.48720 D42 2.50887 0.00207 -0.00453 0.00000 -0.00453 2.50435 D43 1.30123 -0.00096 -0.03812 0.00000 -0.03813 1.26310 D44 -2.90852 -0.00042 -0.03513 0.00000 -0.03513 -2.94365 D45 -0.82254 -0.00051 -0.03641 0.00000 -0.03642 -0.85896 D46 -2.89891 -0.00090 -0.03452 0.00000 -0.03452 -2.93343 D47 -0.82547 -0.00036 -0.03153 0.00000 -0.03153 -0.85700 D48 1.26050 -0.00045 -0.03282 0.00000 -0.03281 1.22769 D49 -0.87334 0.00001 -0.02779 0.00000 -0.02779 -0.90113 D50 1.20010 0.00055 -0.02480 0.00000 -0.02480 1.17530 D51 -2.99711 0.00046 -0.02609 0.00000 -0.02609 -3.02319 D52 1.51248 -0.00035 -0.05355 0.00000 -0.05355 1.45893 Item Value Threshold Converged? Maximum Force 0.004970 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.246360 0.001800 NO RMS Displacement 0.076464 0.001200 NO Predicted change in Energy=-2.262711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116219 -0.857305 1.689820 2 1 0 0.863328 -1.307859 1.816151 3 1 0 -0.119006 0.100503 2.203516 4 1 0 -0.856713 -1.511386 2.146473 5 6 0 -0.432450 -0.685947 0.219208 6 6 0 0.388076 0.399039 -0.498471 7 1 0 -0.191353 0.704711 -1.370276 8 6 0 1.774463 -0.012635 -0.984611 9 1 0 2.163922 0.853849 -1.517670 10 1 0 1.655337 -0.803369 -1.725600 11 6 0 2.780353 -0.440275 0.075090 12 1 0 2.543795 -1.416256 0.495417 13 1 0 3.771629 -0.512821 -0.368852 14 1 0 2.827963 0.281158 0.888583 15 6 0 -0.432835 -1.997966 -0.533916 16 1 0 -0.662376 -1.848705 -1.586051 17 1 0 0.545658 -2.466895 -0.448063 18 1 0 -1.174544 -2.669641 -0.105428 19 8 0 -1.833918 -0.177356 0.272962 20 8 0 -2.395909 -0.100851 -0.896116 21 8 0 0.565253 1.540117 0.333180 22 8 0 -0.523309 2.437181 0.140816 23 1 0 -1.194101 2.072975 0.729197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085574 0.000000 3 H 1.086870 1.760260 0.000000 4 H 1.088433 1.763257 1.773598 0.000000 5 C 1.513957 2.148498 2.157367 2.139088 0.000000 6 C 2.573194 2.914934 2.765319 3.492127 1.538025 7 H 3.436528 3.913579 3.625230 4.209669 2.125680 8 C 3.382414 3.217458 3.709741 4.355804 2.602498 9 H 4.291280 4.180776 4.430183 5.305141 3.482652 10 H 3.847910 3.664122 4.404910 4.669543 2.855682 11 C 3.342363 2.731113 3.637158 4.320434 3.225403 12 H 2.968956 2.140107 3.508371 3.781334 3.076959 13 H 4.412727 3.723511 4.704283 5.361486 4.248537 14 H 3.256729 2.691681 3.232075 4.286296 3.466071 15 C 2.519197 2.771119 3.463465 2.756976 1.512808 16 H 3.465904 3.767660 4.295984 3.752770 2.159590 17 H 2.756702 2.563385 3.750224 3.100203 2.138626 18 H 2.761798 3.114456 3.757536 2.552181 2.142693 19 O 2.328155 3.306751 2.597147 2.498921 1.491867 20 O 3.529344 4.408614 3.851305 3.689997 2.332692 21 O 2.837694 3.224751 2.457409 3.823832 2.442082 22 O 3.663164 4.330685 3.142970 4.441284 3.125433 23 H 3.266675 4.104208 2.687023 3.869127 2.907207 6 7 8 9 10 6 C 0.000000 7 H 1.090512 0.000000 8 C 1.525738 2.127852 0.000000 9 H 2.097438 2.364590 1.089323 0.000000 10 H 2.134849 2.410565 1.090191 1.745929 0.000000 11 C 2.599309 3.497300 1.522385 2.142809 2.154062 12 H 2.988350 3.931964 2.180024 3.057810 2.469394 13 H 3.506667 4.265027 2.148956 2.402559 2.530588 14 H 2.809068 3.794484 2.169108 2.561050 3.063528 15 C 2.533926 2.839414 3.002804 3.980423 2.684704 16 H 2.708991 2.605447 3.109834 3.911066 2.546368 17 H 2.870706 3.384191 2.796648 3.845801 2.372932 18 H 3.465986 3.735338 4.065622 5.055172 3.757147 19 O 2.421694 2.485216 3.824793 4.500275 4.069526 20 O 2.856323 2.394541 4.172244 4.699983 4.194540 21 O 1.423058 2.042576 2.368502 2.540148 3.304359 22 O 2.322355 2.322724 3.542308 3.532524 4.327953 23 H 2.610080 2.699155 4.012391 4.220308 4.734837 11 12 13 14 15 11 C 0.000000 12 H 1.088656 0.000000 13 H 1.088566 1.752350 0.000000 14 H 1.088349 1.765374 1.761264 0.000000 15 C 3.622411 3.202849 4.462109 4.225010 0.000000 16 H 4.073751 3.846954 4.788168 4.779393 1.087178 17 H 3.061819 2.446742 3.772475 3.814097 1.088446 18 H 4.543552 3.969639 5.402396 5.071028 1.088522 19 O 4.625989 4.555078 5.652134 4.724654 2.434893 20 O 5.277512 5.297860 6.203728 5.533526 2.753886 21 O 2.982488 3.561052 3.871466 2.648265 3.777044 22 O 4.381581 4.937798 5.235338 4.054456 4.487090 23 H 4.747690 5.118716 5.705307 4.406020 4.329843 16 17 18 19 20 16 H 0.000000 17 H 1.771023 0.000000 18 H 1.768756 1.765672 0.000000 19 O 2.760769 3.379978 2.605654 0.000000 20 O 2.556587 3.801543 2.952219 1.299396 0.000000 21 O 4.083459 4.082508 4.576170 2.951163 3.601725 22 O 4.622794 5.053656 5.154064 2.927621 3.320161 23 H 4.585049 5.002312 4.815536 2.383592 2.968418 21 22 23 21 O 0.000000 22 O 1.423620 0.000000 23 H 1.880450 0.963743 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 6 0 -0.110577 -0.806484 1.715159 2 1 0 0.878587 -1.230127 1.858517 3 1 0 -0.138542 0.164866 2.201969 4 1 0 -0.837927 -1.464941 2.186416 5 6 0 -0.422970 -0.683477 0.238899 6 6 0 0.375661 0.400249 -0.504908 7 1 0 -0.206166 0.667875 -1.387558 8 6 0 1.773870 0.008077 -0.972976 9 1 0 2.145708 0.868395 -1.528147 10 1 0 1.677238 -0.805489 -1.692205 11 6 0 2.783903 -0.366165 0.102864 12 1 0 2.568086 -1.335425 0.549104 13 1 0 3.778938 -0.427585 -0.334295 14 1 0 2.810282 0.378469 0.896166 15 6 0 -0.388604 -2.015517 -0.477395 16 1 0 -0.616023 -1.900944 -1.534329 17 1 0 0.600152 -2.458670 -0.373992 18 1 0 -1.116607 -2.692365 -0.033808 19 8 0 -1.836246 -0.206798 0.271986 20 8 0 -2.393694 -0.176018 -0.901357 21 8 0 0.521630 1.567810 0.295460 22 8 0 -0.586642 2.433263 0.073157 23 1 0 -1.251805 2.069787 0.668341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5657120 1.1849117 0.8984915 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 622.9403673575 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 = 622.9228977840 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.49D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-14-b052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.010431 0.005910 0.005903 Ang= 1.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 -0.018609 -0.010073 -0.009579 Ang= -2.66 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) = -537.179908181 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 6 0.000690971 -0.000245283 0.000558140 2 1 0.000567577 0.000063795 0.000447617 3 1 0.000128748 0.000123145 0.000601105 4 1 -0.000282223 -0.000338315 0.000315636 5 6 -0.002732545 0.000747133 0.000560783 6 6 0.002184190 0.001202467 0.001160174 7 1 -0.000258075 0.000110706 -0.000426127 8 6 -0.000025720 -0.000234545 -0.000569013 9 1 0.000354501 0.000325029 -0.000361282 10 1 0.000069634 0.000074920 -0.000483296 11 6 0.000548820 0.000201836 -0.000123167 12 1 -0.000064387 -0.000670151 0.000406297 13 1 0.000635446 -0.000094957 0.000213523 14 1 0.000238389 0.000240829 0.000563870 15 6 -0.000080000 -0.001211527 -0.000147912 16 1 -0.000158383 -0.000231718 -0.000459984 17 1 0.000002914 -0.000428712 -0.000171067 18 1 -0.000319902 -0.000476373 0.000013982 19 8 0.000070514 -0.001037512 -0.002674707 20 8 -0.000726603 0.000582620 0.001524032 21 8 -0.000802400 0.001721034 -0.002621682 22 8 0.001703246 -0.001271782 0.001277452 23 1 -0.001744714 0.000847360 0.000395626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732545 RMS 0.000895880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003581666 RMS 0.000792823 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 Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00231 0.00286 0.00403 0.00421 Eigenvalues --- 0.00536 0.00747 0.01163 0.03108 0.03549 Eigenvalues --- 0.04232 0.04664 0.05041 0.05416 0.05604 Eigenvalues --- 0.05607 0.05699 0.05755 0.05809 0.06332 Eigenvalues --- 0.06979 0.07743 0.09018 0.12697 0.14797 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.16059 0.16456 Eigenvalues --- 0.17195 0.17701 0.20753 0.23006 0.24695 Eigenvalues --- 0.26969 0.27530 0.29067 0.29710 0.29825 Eigenvalues --- 0.30943 0.32603 0.34036 0.34097 0.34147 Eigenvalues --- 0.34177 0.34226 0.34244 0.34277 0.34316 Eigenvalues --- 0.34395 0.34452 0.35006 0.35523 0.38202 Eigenvalues --- 0.40504 0.51702 0.57991 RFO step: Lambda=-4.87576658D-04 EMin= 2.25667527D-03 Quartic linear search produced a step of -0.00194. Iteration 1 RMS(Cart)= 0.03215404 RMS(Int)= 0.00070519 Iteration 2 RMS(Cart)= 0.00083748 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00001255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05144 0.00054 0.00001 -0.00082 -0.00081 2.05063 R2 2.05389 0.00039 0.00000 -0.00037 -0.00037 2.05352 R3 2.05684 0.00053 0.00000 -0.00003 -0.00003 2.05681 R4 2.86096 0.00215 0.00000 0.00543 0.00543 2.86639 R5 2.90645 0.00351 0.00000 0.01220 0.01220 2.91864 R6 2.85879 0.00242 0.00000 0.00588 0.00588 2.86467 R7 2.81922 0.00042 0.00001 -0.00378 -0.00377 2.81545 R8 2.06077 0.00051 0.00000 0.00020 0.00020 2.06097 R9 2.88323 0.00175 0.00000 0.00493 0.00493 2.88816 R10 2.68919 0.00038 0.00001 -0.00238 -0.00238 2.68681 R11 2.05852 0.00056 0.00000 -0.00009 -0.00009 2.05843 R12 2.06016 0.00027 0.00000 -0.00093 -0.00093 2.05924 R13 2.87689 0.00172 0.00000 0.00354 0.00355 2.88044 R14 2.05726 0.00077 0.00000 0.00015 0.00015 2.05741 R15 2.05709 0.00050 0.00000 -0.00035 -0.00035 2.05674 R16 2.05668 0.00059 0.00000 0.00017 0.00017 2.05685 R17 2.05447 0.00045 0.00000 -0.00014 -0.00014 2.05433 R18 2.05687 0.00017 0.00000 -0.00110 -0.00109 2.05577 R19 2.05701 0.00052 0.00000 -0.00006 -0.00005 2.05695 R20 2.45550 -0.00102 0.00001 -0.00764 -0.00763 2.44787 R21 2.69025 -0.00046 0.00001 -0.00853 -0.00852 2.68174 R22 1.82121 0.00114 0.00001 -0.00123 -0.00123 1.81998 A1 1.88921 -0.00055 0.00000 -0.00365 -0.00366 1.88556 A2 1.89193 -0.00017 0.00000 -0.00117 -0.00117 1.89077 A3 1.92676 0.00041 -0.00001 0.00419 0.00419 1.93095 A4 1.90661 -0.00029 0.00000 -0.00167 -0.00167 1.90494 A5 1.93781 0.00057 0.00000 0.00291 0.00291 1.94072 A6 1.91076 0.00000 0.00000 -0.00078 -0.00078 1.90998 A7 2.00609 -0.00057 -0.00001 -0.00172 -0.00172 2.00437 A8 1.96651 -0.00025 0.00000 -0.00367 -0.00367 1.96284 A9 1.77196 0.00034 0.00000 0.00054 0.00053 1.77249 A10 1.96021 0.00072 0.00000 0.00437 0.00437 1.96458 A11 1.85198 0.00024 0.00000 0.00507 0.00508 1.85706 A12 1.88953 -0.00052 0.00000 -0.00474 -0.00474 1.88478 A13 1.86222 -0.00043 0.00001 -0.00720 -0.00717 1.85505 A14 2.02985 0.00034 -0.00001 0.00748 0.00742 2.03728 A15 1.93840 0.00069 -0.00001 0.00767 0.00762 1.94602 A16 1.87938 0.00018 0.00001 -0.00385 -0.00383 1.87556 A17 1.88452 -0.00023 0.00000 -0.00651 -0.00649 1.87803 A18 1.86443 -0.00059 0.00000 0.00102 0.00093 1.86536 A19 1.84021 0.00009 0.00001 -0.00133 -0.00132 1.83889 A20 1.88912 0.00001 0.00000 0.00227 0.00225 1.89137 A21 2.04248 0.00004 -0.00001 0.00387 0.00385 2.04633 A22 1.85814 -0.00014 0.00000 -0.00395 -0.00394 1.85420 A23 1.90481 -0.00011 0.00001 -0.00306 -0.00305 1.90176 A24 1.91939 0.00009 0.00000 0.00131 0.00130 1.92068 A25 1.95736 0.00004 0.00000 -0.00055 -0.00055 1.95681 A26 1.91402 0.00057 0.00000 0.00413 0.00413 1.91815 A27 1.94227 0.00026 0.00000 0.00172 0.00172 1.94399 A28 1.87087 -0.00028 0.00000 -0.00229 -0.00228 1.86858 A29 1.89144 -0.00022 0.00000 -0.00130 -0.00131 1.89014 A30 1.88512 -0.00041 0.00000 -0.00197 -0.00198 1.88314 A31 1.94203 0.00026 0.00000 0.00115 0.00115 1.94318 A32 1.91150 0.00053 0.00000 0.00322 0.00322 1.91472 A33 1.91703 0.00017 0.00000 0.00077 0.00077 1.91780 A34 1.90211 -0.00033 0.00000 -0.00118 -0.00118 1.90093 A35 1.89843 -0.00031 0.00000 -0.00204 -0.00204 1.89639 A36 1.89196 -0.00034 0.00000 -0.00206 -0.00206 1.88990 A37 1.97572 0.00358 -0.00001 0.01541 0.01540 1.99112 A38 1.90826 0.00265 -0.00001 0.01396 0.01395 1.92222 A39 1.78400 0.00293 -0.00001 0.02237 0.02236 1.80635 D1 -1.23352 0.00009 0.00001 0.01345 0.01346 -1.22006 D2 1.04227 0.00036 0.00000 0.01463 0.01464 1.05691 D3 3.05954 -0.00016 0.00001 0.00786 0.00787 3.06740 D4 0.86176 0.00005 0.00001 0.01354 0.01354 0.87531 D5 3.13755 0.00031 0.00000 0.01472 0.01473 -3.13091 D6 -1.12837 -0.00020 0.00001 0.00794 0.00795 -1.12042 D7 2.96827 0.00005 0.00001 0.01280 0.01281 2.98108 D8 -1.03913 0.00032 0.00000 0.01399 0.01400 -1.02513 D9 0.97813 -0.00020 0.00001 0.00721 0.00722 0.98536 D10 -2.73618 -0.00027 -0.00010 -0.04390 -0.04400 -2.78018 D11 1.45034 -0.00039 -0.00011 -0.03833 -0.03841 1.41193 D12 -0.68653 -0.00042 -0.00009 -0.05183 -0.05194 -0.73847 D13 1.26815 -0.00007 -0.00009 -0.04119 -0.04127 1.22688 D14 -0.82851 -0.00019 -0.00010 -0.03562 -0.03569 -0.86420 D15 -2.96538 -0.00023 -0.00008 -0.04912 -0.04922 -3.01460 D16 -0.79317 0.00001 -0.00009 -0.04099 -0.04109 -0.83426 D17 -2.88984 -0.00011 -0.00011 -0.03541 -0.03551 -2.92534 D18 1.25648 -0.00014 -0.00009 -0.04892 -0.04904 1.20745 D19 3.14138 0.00005 0.00000 0.00122 0.00122 -3.14058 D20 -1.03772 0.00015 0.00000 0.00261 0.00262 -1.03510 D21 1.03824 0.00016 0.00000 0.00252 0.00253 1.04077 D22 -0.84297 -0.00032 -0.00001 -0.00056 -0.00057 -0.84354 D23 1.26112 -0.00022 -0.00001 0.00083 0.00083 1.26194 D24 -2.94611 -0.00021 -0.00001 0.00075 0.00074 -2.94537 D25 1.19601 0.00007 -0.00001 0.00521 0.00520 1.20121 D26 -2.98309 0.00017 -0.00001 0.00661 0.00659 -2.97650 D27 -0.90713 0.00017 -0.00001 0.00652 0.00650 -0.90063 D28 -3.00525 -0.00013 -0.00002 -0.04389 -0.04391 -3.04915 D29 1.17563 0.00025 -0.00001 -0.04428 -0.04430 1.13132 D30 -0.93202 -0.00046 -0.00001 -0.04974 -0.04975 -0.98177 D31 3.07595 -0.00027 -0.00002 0.02242 0.02240 3.09834 D32 1.09303 -0.00015 -0.00002 0.02656 0.02654 1.11956 D33 -1.08649 -0.00031 -0.00001 0.01992 0.01990 -1.06659 D34 0.98853 -0.00007 -0.00003 0.02976 0.02973 1.01826 D35 -0.99439 0.00005 -0.00003 0.03390 0.03387 -0.96052 D36 3.10928 -0.00011 -0.00002 0.02726 0.02723 3.13651 D37 -1.03205 0.00041 -0.00004 0.03867 0.03864 -0.99341 D38 -3.01497 0.00052 -0.00004 0.04281 0.04278 -2.97219 D39 1.08870 0.00036 -0.00003 0.03618 0.03614 1.12484 D40 -1.54882 0.00059 -0.00003 0.04079 0.04076 -1.50805 D41 0.48720 0.00032 -0.00002 0.03249 0.03246 0.51966 D42 2.50435 0.00012 -0.00001 0.02534 0.02533 2.52968 D43 1.26310 -0.00001 -0.00005 0.01560 0.01556 1.27866 D44 -2.94365 0.00003 -0.00004 0.01513 0.01509 -2.92856 D45 -0.85896 0.00006 -0.00004 0.01644 0.01640 -0.84256 D46 -2.93343 0.00004 -0.00004 0.01413 0.01408 -2.91935 D47 -0.85700 0.00009 -0.00004 0.01365 0.01361 -0.84338 D48 1.22769 0.00012 -0.00004 0.01496 0.01492 1.24261 D49 -0.90113 -0.00014 -0.00003 0.00835 0.00831 -0.89282 D50 1.17530 -0.00009 -0.00003 0.00787 0.00784 1.18315 D51 -3.02319 -0.00006 -0.00003 0.00918 0.00915 -3.01404 D52 1.45893 0.00033 -0.00006 0.06152 0.06145 1.52039 Item Value Threshold Converged? Maximum Force 0.003582 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.119556 0.001800 NO RMS Displacement 0.032146 0.001200 NO Predicted change in Energy=-2.545569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095396 -0.869973 1.683923 2 1 0 0.886012 -1.318515 1.798754 3 1 0 -0.092610 0.083484 2.205243 4 1 0 -0.828715 -1.527744 2.146780 5 6 0 -0.433069 -0.691381 0.215981 6 6 0 0.392603 0.391557 -0.512669 7 1 0 -0.180596 0.669075 -1.398037 8 6 0 1.791862 -0.008838 -0.979148 9 1 0 2.183191 0.864146 -1.499995 10 1 0 1.692431 -0.792383 -1.729894 11 6 0 2.789202 -0.434940 0.091891 12 1 0 2.563458 -1.421630 0.492924 13 1 0 3.790213 -0.484099 -0.332527 14 1 0 2.810706 0.273072 0.918302 15 6 0 -0.459475 -2.007085 -0.536505 16 1 0 -0.702005 -1.857899 -1.585657 17 1 0 0.512472 -2.490398 -0.464501 18 1 0 -1.203564 -2.669499 -0.097920 19 8 0 -1.829039 -0.176306 0.291361 20 8 0 -2.404213 -0.037585 -0.860978 21 8 0 0.541881 1.558289 0.286058 22 8 0 -0.567631 2.423210 0.099570 23 1 0 -1.210675 2.105710 0.742405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085144 0.000000 3 H 1.086675 1.757423 0.000000 4 H 1.088419 1.762154 1.772378 0.000000 5 C 1.516830 2.153704 2.161826 2.141033 0.000000 6 C 2.579654 2.917272 2.778018 3.499714 1.544480 7 H 3.445925 3.912498 3.651614 4.220402 2.125944 8 C 3.375684 3.201961 3.701365 4.352691 2.616202 9 H 4.282109 4.162743 4.417861 5.300159 3.494146 10 H 3.854412 3.657661 4.408948 4.682471 2.883467 11 C 3.323360 2.704850 3.611074 4.301873 3.234840 12 H 2.965183 2.128297 3.500300 3.775359 3.096633 13 H 4.394648 3.697701 4.673194 5.345153 4.263794 14 H 3.215301 2.648168 3.181415 4.242344 3.456227 15 C 2.521087 2.781708 3.467312 2.750659 1.515918 16 H 3.469023 3.777164 4.302470 3.749152 2.163097 17 H 2.758805 2.575881 3.757462 3.089381 2.143260 18 H 2.764289 3.128715 3.757352 2.546133 2.145961 19 O 2.329360 3.308833 2.597234 2.503919 1.489871 20 O 3.535538 4.420468 3.841859 3.708015 2.339380 21 O 2.873431 3.268437 2.502179 3.855440 2.452846 22 O 3.684865 4.358992 3.183366 4.457496 3.119670 23 H 3.314361 4.151781 2.734842 3.914096 2.950511 6 7 8 9 10 6 C 0.000000 7 H 1.090619 0.000000 8 C 1.528347 2.127351 0.000000 9 H 2.098657 2.374012 1.089276 0.000000 10 H 2.138435 2.398795 1.089701 1.742925 0.000000 11 C 2.606200 3.501204 1.524262 2.142189 2.156287 12 H 3.001912 3.934032 2.181361 3.056322 2.468919 13 H 3.513258 4.269947 2.153462 2.400681 2.539363 14 H 2.812284 3.803963 2.172058 2.567354 3.065727 15 C 2.545602 2.825216 3.042604 4.019449 2.744154 16 H 2.722043 2.587019 3.163266 3.967521 2.624777 17 H 2.884849 3.366616 2.838986 3.887997 2.424207 18 H 3.477043 3.725969 4.102226 5.091422 3.817551 19 O 2.429943 2.507209 3.840984 4.515472 4.106796 20 O 2.850905 2.394217 4.197837 4.718659 4.255259 21 O 1.421799 2.036873 2.370461 2.523037 3.303557 22 O 2.329056 2.338721 3.556079 3.543488 4.335304 23 H 2.661584 2.776054 4.055895 4.253018 4.789492 11 12 13 14 15 11 C 0.000000 12 H 1.088736 0.000000 13 H 1.088380 1.750789 0.000000 14 H 1.088438 1.764680 1.759919 0.000000 15 C 3.663390 3.246630 4.518954 4.243780 0.000000 16 H 4.126440 3.895391 4.861860 4.811443 1.087104 17 H 3.117368 2.503092 3.845288 3.851077 1.087868 18 H 4.579461 4.012073 5.456082 5.079941 1.088493 19 O 4.629776 4.570064 5.662152 4.703428 2.431628 20 O 5.295036 5.331641 6.232941 5.518853 2.786794 21 O 3.010168 3.606866 3.886599 2.683111 3.793576 22 O 4.408787 4.974057 5.256420 4.087368 4.477031 23 H 4.782999 5.171890 5.733365 4.422783 4.372070 16 17 18 19 20 16 H 0.000000 17 H 1.769745 0.000000 18 H 1.767376 1.763870 0.000000 19 O 2.760644 3.377724 2.599763 0.000000 20 O 2.595422 3.831519 2.991787 1.295359 0.000000 21 O 4.089121 4.117775 4.590012 2.937705 3.541466 22 O 4.602819 5.062444 5.136059 2.895759 3.217329 23 H 4.624804 5.054707 4.848589 2.406951 2.930714 21 22 23 21 O 0.000000 22 O 1.419113 0.000000 23 H 1.891924 0.963093 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 6 0 -0.061680 -0.872081 1.689610 2 1 0 0.940895 -1.269224 1.810687 3 1 0 -0.111522 0.080197 2.210708 4 1 0 -0.762847 -1.566973 2.148026 5 6 0 -0.398946 -0.711086 0.219540 6 6 0 0.374102 0.413206 -0.504188 7 1 0 -0.207140 0.660753 -1.393192 8 6 0 1.795106 0.085827 -0.961805 9 1 0 2.143970 0.977944 -1.480402 10 1 0 1.741076 -0.701751 -1.712971 11 6 0 2.806441 -0.288161 0.115557 12 1 0 2.629574 -1.285249 0.515406 13 1 0 3.811294 -0.285396 -0.302577 14 1 0 2.786088 0.419945 0.941917 15 6 0 -0.352491 -2.026329 -0.532781 16 1 0 -0.595844 -1.889810 -1.583465 17 1 0 0.642703 -2.458682 -0.454579 18 1 0 -1.064021 -2.726414 -0.098701 19 8 0 -1.820154 -0.268978 0.286059 20 8 0 -2.394512 -0.160122 -0.869890 21 8 0 0.457774 1.586035 0.295178 22 8 0 -0.693837 2.392372 0.101543 23 1 0 -1.323595 2.041953 0.740417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5706900 1.1812922 0.8936127 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 622.2556986978 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 = 622.2382905614 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-b052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.011593 -0.001070 -0.014185 Ang= -2.10 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) = -537.179927588 A.U. after 16 cycles NFock= 16 Conv=0.41D-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 6 -0.000116280 0.000039113 -0.000385273 2 1 0.000588643 -0.000296999 -0.000102089 3 1 -0.000092692 0.000690258 0.000293869 4 1 -0.000420615 -0.000220874 0.000414683 5 6 -0.000001087 0.001075551 -0.000052271 6 6 -0.001972512 0.000109752 -0.000737649 7 1 -0.000500984 -0.000020153 -0.000772390 8 6 -0.000035224 0.000280623 0.001126966 9 1 0.000008990 0.000545437 -0.000372762 10 1 -0.000514709 -0.000694523 -0.000211944 11 6 -0.000171086 -0.000061531 -0.000064678 12 1 -0.000178499 -0.000648069 0.000308523 13 1 0.000564710 0.000073125 -0.000273810 14 1 0.000077931 0.000379031 0.000431879 15 6 0.000556333 0.000438650 -0.000137750 16 1 -0.000202556 0.000215525 -0.000721696 17 1 0.000705496 -0.000324715 -0.000186997 18 1 -0.000384745 -0.000210154 0.000289070 19 8 0.000570665 0.000007483 0.002502938 20 8 -0.000573114 -0.000686235 -0.002234223 21 8 0.001656221 -0.000598576 0.001868009 22 8 0.000728541 0.001434314 -0.002074003 23 1 -0.000293426 -0.001527031 0.001091598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502938 RMS 0.000793499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002205126 RMS 0.000578055 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 3 2 4 5 DE= -1.94D-05 DEPred=-2.55D-04 R= 7.62D-02 Trust test= 7.62D-02 RLast= 2.10D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00222 0.00263 0.00312 0.00404 0.00425 Eigenvalues --- 0.00677 0.00929 0.01216 0.03065 0.03452 Eigenvalues --- 0.04138 0.04697 0.05090 0.05353 0.05580 Eigenvalues --- 0.05588 0.05634 0.05740 0.05786 0.06346 Eigenvalues --- 0.06834 0.07792 0.09072 0.12731 0.14577 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16049 0.16071 0.16681 Eigenvalues --- 0.17534 0.18040 0.20579 0.23855 0.24940 Eigenvalues --- 0.26567 0.27171 0.29020 0.29432 0.29643 Eigenvalues --- 0.30332 0.32738 0.34035 0.34096 0.34151 Eigenvalues --- 0.34196 0.34227 0.34244 0.34274 0.34282 Eigenvalues --- 0.34391 0.34451 0.34808 0.35561 0.37435 Eigenvalues --- 0.40152 0.52240 0.58503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.69143726D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52547 0.47453 Iteration 1 RMS(Cart)= 0.02669377 RMS(Int)= 0.00080945 Iteration 2 RMS(Cart)= 0.00079535 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05063 0.00064 0.00039 0.00122 0.00161 2.05223 R2 2.05352 0.00075 0.00018 0.00104 0.00122 2.05474 R3 2.05681 0.00059 0.00001 0.00105 0.00106 2.05788 R4 2.86639 0.00018 -0.00258 0.00372 0.00114 2.86753 R5 2.91864 -0.00100 -0.00579 0.00523 -0.00056 2.91808 R6 2.86467 0.00026 -0.00279 0.00445 0.00166 2.86634 R7 2.81545 -0.00022 0.00179 -0.00191 -0.00012 2.81533 R8 2.06097 0.00089 -0.00010 0.00164 0.00155 2.06252 R9 2.88816 -0.00048 -0.00234 0.00142 -0.00092 2.88723 R10 2.68681 0.00015 0.00113 -0.00107 0.00006 2.68687 R11 2.05843 0.00062 0.00004 0.00113 0.00117 2.05960 R12 2.05924 0.00069 0.00044 0.00066 0.00110 2.06034 R13 2.88044 0.00055 -0.00168 0.00343 0.00175 2.88218 R14 2.05741 0.00074 -0.00007 0.00181 0.00174 2.05915 R15 2.05674 0.00062 0.00017 0.00093 0.00110 2.05784 R16 2.05685 0.00058 -0.00008 0.00118 0.00110 2.05795 R17 2.05433 0.00077 0.00007 0.00119 0.00126 2.05559 R18 2.05577 0.00076 0.00052 0.00065 0.00117 2.05694 R19 2.05695 0.00051 0.00003 0.00092 0.00095 2.05790 R20 2.44787 0.00217 0.00362 -0.00233 0.00129 2.44916 R21 2.68174 -0.00027 0.00404 -0.00484 -0.00079 2.68094 R22 1.81998 0.00143 0.00058 0.00109 0.00168 1.82166 A1 1.88556 0.00017 0.00174 -0.00213 -0.00039 1.88517 A2 1.89077 0.00005 0.00055 0.00013 0.00068 1.89145 A3 1.93095 -0.00024 -0.00199 0.00088 -0.00110 1.92984 A4 1.90494 -0.00010 0.00079 -0.00129 -0.00050 1.90444 A5 1.94072 -0.00015 -0.00138 0.00154 0.00016 1.94088 A6 1.90998 0.00027 0.00037 0.00078 0.00115 1.91113 A7 2.00437 -0.00029 0.00082 -0.00439 -0.00359 2.00078 A8 1.96284 0.00085 0.00174 -0.00143 0.00030 1.96314 A9 1.77249 -0.00015 -0.00025 0.00331 0.00307 1.77555 A10 1.96458 -0.00083 -0.00207 -0.00123 -0.00331 1.96127 A11 1.85706 0.00083 -0.00241 0.00791 0.00550 1.86256 A12 1.88478 -0.00033 0.00225 -0.00294 -0.00068 1.88410 A13 1.85505 0.00028 0.00340 0.00001 0.00340 1.85845 A14 2.03728 -0.00116 -0.00352 -0.00412 -0.00764 2.02964 A15 1.94602 0.00067 -0.00361 0.00409 0.00044 1.94646 A16 1.87556 0.00037 0.00182 0.00180 0.00363 1.87919 A17 1.87803 0.00038 0.00308 0.00290 0.00597 1.88400 A18 1.86536 -0.00042 -0.00044 -0.00407 -0.00450 1.86086 A19 1.83889 -0.00014 0.00062 0.00091 0.00154 1.84043 A20 1.89137 -0.00043 -0.00107 -0.00174 -0.00281 1.88857 A21 2.04633 0.00031 -0.00183 -0.00039 -0.00222 2.04412 A22 1.85420 0.00015 0.00187 -0.00068 0.00119 1.85539 A23 1.90176 0.00005 0.00145 0.00112 0.00256 1.90433 A24 1.92068 0.00006 -0.00062 0.00074 0.00013 1.92081 A25 1.95681 0.00003 0.00026 -0.00036 -0.00010 1.95671 A26 1.91815 -0.00010 -0.00196 0.00258 0.00063 1.91877 A27 1.94399 0.00006 -0.00082 0.00090 0.00009 1.94408 A28 1.86858 0.00007 0.00108 -0.00042 0.00067 1.86925 A29 1.89014 -0.00003 0.00062 -0.00129 -0.00067 1.88947 A30 1.88314 -0.00003 0.00094 -0.00157 -0.00063 1.88250 A31 1.94318 -0.00020 -0.00054 -0.00006 -0.00060 1.94258 A32 1.91472 0.00024 -0.00153 0.00302 0.00150 1.91621 A33 1.91780 -0.00018 -0.00037 -0.00009 -0.00045 1.91735 A34 1.90093 -0.00006 0.00056 -0.00106 -0.00050 1.90044 A35 1.89639 0.00013 0.00097 -0.00136 -0.00039 1.89600 A36 1.88990 0.00007 0.00098 -0.00052 0.00045 1.89035 A37 1.99112 -0.00187 -0.00731 0.00579 -0.00151 1.98961 A38 1.92222 -0.00164 -0.00662 0.00382 -0.00280 1.91941 A39 1.80635 -0.00221 -0.01061 0.00633 -0.00428 1.80208 D1 -1.22006 0.00049 -0.00639 0.01557 0.00918 -1.21088 D2 1.05691 -0.00016 -0.00695 0.00830 0.00135 1.05826 D3 3.06740 -0.00028 -0.00373 0.00612 0.00239 3.06979 D4 0.87531 0.00045 -0.00643 0.01449 0.00807 0.88337 D5 -3.13091 -0.00020 -0.00699 0.00722 0.00023 -3.13068 D6 -1.12042 -0.00032 -0.00377 0.00504 0.00127 -1.11915 D7 2.98108 0.00041 -0.00608 0.01438 0.00830 2.98938 D8 -1.02513 -0.00024 -0.00664 0.00711 0.00047 -1.02466 D9 0.98536 -0.00036 -0.00343 0.00493 0.00151 0.98686 D10 -2.78018 -0.00005 0.02088 -0.00613 0.01475 -2.76543 D11 1.41193 -0.00001 0.01823 -0.00588 0.01235 1.42428 D12 -0.73847 0.00093 0.02465 -0.00049 0.02418 -0.71429 D13 1.22688 -0.00021 0.01959 0.00125 0.02082 1.24770 D14 -0.86420 -0.00017 0.01694 0.00150 0.01842 -0.84578 D15 -3.01460 0.00077 0.02336 0.00689 0.03024 -2.98435 D16 -0.83426 0.00013 0.01950 0.00054 0.02004 -0.81423 D17 -2.92534 0.00018 0.01685 0.00079 0.01763 -2.90771 D18 1.20745 0.00111 0.02327 0.00618 0.02946 1.23691 D19 -3.14058 0.00009 -0.00058 -0.00229 -0.00287 3.13974 D20 -1.03510 0.00005 -0.00124 -0.00164 -0.00288 -1.03798 D21 1.04077 0.00017 -0.00120 -0.00048 -0.00169 1.03908 D22 -0.84354 -0.00030 0.00027 -0.01098 -0.01071 -0.85425 D23 1.26194 -0.00034 -0.00039 -0.01033 -0.01073 1.25122 D24 -2.94537 -0.00022 -0.00035 -0.00918 -0.00953 -2.95490 D25 1.20121 0.00003 -0.00247 -0.00384 -0.00630 1.19491 D26 -2.97650 -0.00001 -0.00313 -0.00319 -0.00632 -2.98281 D27 -0.90063 0.00011 -0.00309 -0.00204 -0.00512 -0.90575 D28 -3.04915 0.00026 0.02083 0.06505 0.08589 -2.96326 D29 1.13132 0.00031 0.02102 0.06519 0.08621 1.21753 D30 -0.98177 0.00101 0.02361 0.06383 0.08743 -0.89434 D31 3.09834 -0.00008 -0.01063 0.00622 -0.00442 3.09392 D32 1.11956 0.00001 -0.01259 0.00732 -0.00528 1.11428 D33 -1.06659 0.00007 -0.00944 0.00812 -0.00134 -1.06793 D34 1.01826 0.00002 -0.01411 0.00749 -0.00662 1.01164 D35 -0.96052 0.00012 -0.01607 0.00859 -0.00748 -0.96800 D36 3.13651 0.00018 -0.01292 0.00939 -0.00354 3.13297 D37 -0.99341 -0.00039 -0.01834 0.00526 -0.01306 -1.00647 D38 -2.97219 -0.00030 -0.02030 0.00637 -0.01391 -2.98611 D39 1.12484 -0.00024 -0.01715 0.00716 -0.00997 1.11487 D40 -1.50805 -0.00089 -0.01934 0.01273 -0.00662 -1.51468 D41 0.51966 0.00004 -0.01540 0.01671 0.00131 0.52098 D42 2.52968 0.00044 -0.01202 0.01819 0.00617 2.53585 D43 1.27866 -0.00013 -0.00738 -0.00171 -0.00910 1.26957 D44 -2.92856 -0.00009 -0.00716 -0.00074 -0.00790 -2.93646 D45 -0.84256 -0.00015 -0.00778 -0.00044 -0.00822 -0.85078 D46 -2.91935 -0.00006 -0.00668 0.00010 -0.00658 -2.92593 D47 -0.84338 -0.00003 -0.00646 0.00107 -0.00539 -0.84877 D48 1.24261 -0.00009 -0.00708 0.00137 -0.00571 1.23691 D49 -0.89282 0.00017 -0.00394 0.00035 -0.00359 -0.89641 D50 1.18315 0.00021 -0.00372 0.00132 -0.00240 1.18075 D51 -3.01404 0.00015 -0.00434 0.00162 -0.00272 -3.01676 D52 1.52039 -0.00057 -0.02916 -0.01464 -0.04380 1.47659 Item Value Threshold Converged? Maximum Force 0.002205 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.196017 0.001800 NO RMS Displacement 0.026604 0.001200 NO Predicted change in Energy=-1.691536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100355 -0.853995 1.682765 2 1 0 0.886641 -1.291593 1.799952 3 1 0 -0.109186 0.100119 2.204159 4 1 0 -0.827969 -1.519606 2.144739 5 6 0 -0.435128 -0.679407 0.213055 6 6 0 0.392012 0.404970 -0.511145 7 1 0 -0.182369 0.695344 -1.392624 8 6 0 1.785716 -0.008449 -0.981278 9 1 0 2.185451 0.860454 -1.503860 10 1 0 1.673799 -0.791939 -1.731166 11 6 0 2.778895 -0.447555 0.089691 12 1 0 2.537152 -1.429568 0.495353 13 1 0 3.778879 -0.514366 -0.336230 14 1 0 2.813847 0.263031 0.914198 15 6 0 -0.445770 -1.996176 -0.539731 16 1 0 -0.689400 -1.849179 -1.589627 17 1 0 0.531658 -2.469735 -0.467792 18 1 0 -1.183798 -2.666618 -0.101854 19 8 0 -1.836081 -0.176920 0.279098 20 8 0 -2.437888 -0.141313 -0.868193 21 8 0 0.562575 1.559809 0.300554 22 8 0 -0.537626 2.439046 0.129713 23 1 0 -1.194012 2.093910 0.745583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085995 0.000000 3 H 1.087319 1.758384 0.000000 4 H 1.088981 1.763733 1.773045 0.000000 5 C 1.517433 2.154086 2.162960 2.142816 0.000000 6 C 2.576948 2.909322 2.777951 3.499438 1.544182 7 H 3.444589 3.909379 3.646437 4.223238 2.128857 8 C 3.371844 3.192183 3.708025 4.345909 2.609360 9 H 4.280049 4.151311 4.426384 5.296948 3.490902 10 H 3.847908 3.652131 4.411529 4.670223 2.870580 11 C 3.315593 2.686637 3.621040 4.287421 3.224735 12 H 2.949182 2.108365 3.501866 3.748683 3.078454 13 H 4.386358 3.678640 4.684892 5.328110 4.252858 14 H 3.214189 2.629741 3.199166 4.237316 3.454797 15 C 2.522573 2.783140 3.469391 2.753102 1.516799 16 H 3.470722 3.779425 4.304559 3.751441 2.163951 17 H 2.763141 2.580057 3.762200 3.094616 2.145577 18 H 2.764836 3.129581 3.758633 2.547436 2.146784 19 O 2.332693 3.311903 2.600918 2.509922 1.489807 20 O 3.532614 4.415273 3.862705 3.683651 2.338737 21 O 2.859445 3.237854 2.491118 3.849340 2.452989 22 O 3.667056 4.328499 3.155546 4.451467 3.121250 23 H 3.280935 4.111257 2.698054 3.892187 2.924171 6 7 8 9 10 6 C 0.000000 7 H 1.091437 0.000000 8 C 1.527858 2.130232 0.000000 9 H 2.099851 2.376174 1.089896 0.000000 10 H 2.136357 2.402495 1.090282 1.744666 0.000000 11 C 2.604806 3.503222 1.525187 2.145336 2.157628 12 H 2.996698 3.933892 2.182814 3.060187 2.471707 13 H 3.513779 4.274441 2.155165 2.406761 2.540522 14 H 2.813722 3.805999 2.173380 2.568812 3.067673 15 C 2.543266 2.835682 3.020853 4.001651 2.713352 16 H 2.722823 2.602017 3.143974 3.951485 2.592778 17 H 2.878422 3.373852 2.809672 3.859874 2.390732 18 H 3.476399 3.737879 4.081331 5.075204 3.786151 19 O 2.434641 2.508040 3.838533 4.519712 4.091292 20 O 2.904176 2.462192 4.227206 4.773141 4.251354 21 O 1.421830 2.041836 2.366135 2.525615 3.300519 22 O 2.326454 2.341840 3.552809 3.546218 4.335036 23 H 2.635783 2.747970 4.034939 4.242897 4.763061 11 12 13 14 15 11 C 0.000000 12 H 1.089656 0.000000 13 H 1.088963 1.752430 0.000000 14 H 1.089020 1.765469 1.760455 0.000000 15 C 3.632199 3.207845 4.481611 4.224101 0.000000 16 H 4.100455 3.864434 4.828897 4.796176 1.087771 17 H 3.074097 2.455932 3.792785 3.819200 1.088485 18 H 4.545752 3.966411 5.414359 5.059285 1.088996 19 O 4.626783 4.554235 5.658645 4.713675 2.431694 20 O 5.312829 5.316943 6.250627 5.560677 2.741703 21 O 2.997673 3.587934 3.879730 2.669534 3.790497 22 O 4.396974 4.955213 5.250901 4.072202 4.486401 23 H 4.761641 5.138005 5.718659 4.409476 4.352091 16 17 18 19 20 16 H 0.000000 17 H 1.770476 0.000000 18 H 1.768079 1.765067 0.000000 19 O 2.757437 3.379502 2.601768 0.000000 20 O 2.548428 3.794743 2.921846 1.296039 0.000000 21 O 4.094072 4.102259 4.590690 2.961458 3.641780 22 O 4.622558 5.059300 5.151599 2.924308 3.356347 23 H 4.610400 5.027630 4.835378 2.405520 3.024519 21 22 23 21 O 0.000000 22 O 1.418693 0.000000 23 H 1.889157 0.963980 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 6 0 -0.096164 -0.806237 1.707531 2 1 0 0.896042 -1.227801 1.838669 3 1 0 -0.119252 0.160320 2.205023 4 1 0 -0.816637 -1.469675 2.183607 5 6 0 -0.428071 -0.672573 0.232888 6 6 0 0.387369 0.404267 -0.515425 7 1 0 -0.187679 0.665120 -1.405655 8 6 0 1.787974 -0.002360 -0.970740 9 1 0 2.178158 0.858483 -1.513492 10 1 0 1.688895 -0.805615 -1.701275 11 6 0 2.783064 -0.401689 0.113937 12 1 0 2.552741 -1.376424 0.543114 13 1 0 3.785310 -0.465915 -0.307036 14 1 0 2.805877 0.329530 0.920636 15 6 0 -0.418919 -2.007639 -0.486971 16 1 0 -0.660792 -1.889944 -1.540959 17 1 0 0.564346 -2.466397 -0.400203 18 1 0 -1.149658 -2.676640 -0.034898 19 8 0 -1.835679 -0.187033 0.282004 20 8 0 -2.433905 -0.187801 -0.867710 21 8 0 0.540032 1.581026 0.267858 22 8 0 -0.570943 2.441239 0.071749 23 1 0 -1.224910 2.102901 0.693934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5657763 1.1766035 0.8900259 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 621.7237998169 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 = 621.7063336237 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.49D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-b052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 0.012281 -0.001207 0.018094 Ang= 2.51 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) = -537.179997767 A.U. after 16 cycles NFock= 16 Conv=0.49D-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 6 -0.000295576 -0.000004434 -0.000062686 2 1 -0.000055502 0.000101674 -0.000024596 3 1 -0.000043327 0.000318632 0.000134526 4 1 -0.000141206 -0.000045799 0.000105659 5 6 -0.000299343 -0.000974669 0.000018081 6 6 -0.001194418 0.000039348 0.000073385 7 1 -0.000256732 0.000239468 -0.000402251 8 6 0.000276996 -0.000194082 0.000262888 9 1 0.000040693 0.000160462 -0.000027838 10 1 -0.000042153 -0.000244632 -0.000076160 11 6 -0.000008880 -0.000008787 -0.000121056 12 1 0.000132058 -0.000072319 -0.000094568 13 1 0.000147512 0.000058069 -0.000218103 14 1 0.000012810 0.000140107 0.000107776 15 6 0.000630854 0.000044418 -0.000221200 16 1 -0.000001866 -0.000041330 -0.000043136 17 1 0.000186116 -0.000051701 0.000074948 18 1 -0.000179374 -0.000010342 0.000077502 19 8 0.000944022 0.000313561 0.001895102 20 8 -0.000022978 0.000698435 -0.001504317 21 8 0.000906629 -0.000559660 0.000409291 22 8 -0.000385781 0.000732587 -0.000970555 23 1 -0.000350552 -0.000639005 0.000607309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895102 RMS 0.000468490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001371368 RMS 0.000419134 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 3 2 4 5 6 DE= -7.02D-05 DEPred=-1.69D-04 R= 4.15D-01 Trust test= 4.15D-01 RLast= 1.75D-01 DXMaxT set to 1.26D-01 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00248 0.00300 0.00359 0.00419 0.00507 Eigenvalues --- 0.00657 0.00910 0.01277 0.03082 0.03582 Eigenvalues --- 0.04221 0.04684 0.05186 0.05416 0.05577 Eigenvalues --- 0.05585 0.05644 0.05729 0.05783 0.06313 Eigenvalues --- 0.07666 0.08213 0.09039 0.12694 0.15178 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16011 0.16067 0.16229 0.17108 Eigenvalues --- 0.17498 0.17895 0.20765 0.24637 0.25550 Eigenvalues --- 0.26552 0.27041 0.28713 0.29335 0.29747 Eigenvalues --- 0.31189 0.32966 0.34035 0.34093 0.34136 Eigenvalues --- 0.34226 0.34231 0.34249 0.34274 0.34313 Eigenvalues --- 0.34380 0.34476 0.34645 0.35300 0.37911 Eigenvalues --- 0.40409 0.52031 0.59210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.53577085D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43261 0.31226 0.25513 Iteration 1 RMS(Cart)= 0.01972825 RMS(Int)= 0.00038881 Iteration 2 RMS(Cart)= 0.00040624 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05223 -0.00009 -0.00070 0.00133 0.00062 2.05285 R2 2.05474 0.00034 -0.00060 0.00157 0.00098 2.05571 R3 2.05788 0.00017 -0.00060 0.00136 0.00076 2.05864 R4 2.86753 -0.00002 -0.00203 0.00335 0.00131 2.86885 R5 2.91808 -0.00043 -0.00279 0.00361 0.00082 2.91890 R6 2.86634 0.00010 -0.00244 0.00422 0.00177 2.86811 R7 2.81533 -0.00051 0.00103 -0.00201 -0.00098 2.81435 R8 2.06252 0.00052 -0.00093 0.00232 0.00140 2.06391 R9 2.88723 0.00060 -0.00073 0.00183 0.00109 2.88833 R10 2.68687 -0.00033 0.00057 -0.00102 -0.00044 2.68642 R11 2.05960 0.00016 -0.00064 0.00143 0.00079 2.06040 R12 2.06034 0.00023 -0.00039 0.00112 0.00073 2.06107 R13 2.88218 -0.00007 -0.00190 0.00322 0.00132 2.88351 R14 2.05915 0.00000 -0.00102 0.00193 0.00091 2.06006 R15 2.05784 0.00022 -0.00054 0.00133 0.00080 2.05864 R16 2.05795 0.00017 -0.00067 0.00147 0.00080 2.05875 R17 2.05559 0.00004 -0.00068 0.00138 0.00070 2.05629 R18 2.05694 0.00019 -0.00038 0.00108 0.00070 2.05764 R19 2.05790 0.00016 -0.00053 0.00121 0.00069 2.05859 R20 2.44916 0.00136 0.00122 -0.00053 0.00069 2.44985 R21 2.68094 0.00067 0.00262 -0.00321 -0.00059 2.68035 R22 1.82166 0.00086 -0.00064 0.00203 0.00139 1.82305 A1 1.88517 0.00002 0.00115 -0.00181 -0.00066 1.88451 A2 1.89145 0.00003 -0.00009 0.00051 0.00043 1.89187 A3 1.92984 0.00000 -0.00044 0.00050 0.00006 1.92990 A4 1.90444 -0.00002 0.00071 -0.00134 -0.00063 1.90381 A5 1.94088 -0.00008 -0.00083 0.00100 0.00017 1.94104 A6 1.91113 0.00005 -0.00045 0.00107 0.00062 1.91175 A7 2.00078 0.00078 0.00247 -0.00267 -0.00019 2.00059 A8 1.96314 -0.00018 0.00077 0.00026 0.00103 1.96417 A9 1.77555 -0.00026 -0.00188 0.00220 0.00032 1.77588 A10 1.96127 -0.00035 0.00076 -0.00213 -0.00136 1.95991 A11 1.86256 -0.00097 -0.00442 0.00312 -0.00131 1.86125 A12 1.88410 0.00097 0.00159 0.00010 0.00170 1.88580 A13 1.85845 -0.00027 -0.00010 -0.00047 -0.00058 1.85787 A14 2.02964 0.00101 0.00244 -0.00273 -0.00029 2.02935 A15 1.94646 -0.00062 -0.00219 0.00268 0.00050 1.94696 A16 1.87919 -0.00035 -0.00108 0.00136 0.00028 1.87946 A17 1.88400 0.00016 -0.00173 0.00332 0.00158 1.88558 A18 1.86086 0.00004 0.00231 -0.00362 -0.00130 1.85956 A19 1.84043 -0.00040 -0.00054 -0.00006 -0.00060 1.83983 A20 1.88857 -0.00033 0.00102 -0.00211 -0.00109 1.88747 A21 2.04412 0.00113 0.00028 0.00136 0.00164 2.04575 A22 1.85539 0.00021 0.00033 -0.00031 0.00002 1.85541 A23 1.90433 -0.00036 -0.00068 0.00036 -0.00032 1.90401 A24 1.92081 -0.00032 -0.00040 0.00060 0.00020 1.92101 A25 1.95671 0.00012 0.00020 0.00013 0.00033 1.95704 A26 1.91877 -0.00027 -0.00141 0.00137 -0.00004 1.91873 A27 1.94408 0.00002 -0.00049 0.00092 0.00044 1.94452 A28 1.86925 0.00002 0.00020 -0.00036 -0.00016 1.86909 A29 1.88947 0.00003 0.00071 -0.00075 -0.00003 1.88943 A30 1.88250 0.00008 0.00086 -0.00145 -0.00059 1.88192 A31 1.94258 0.00010 0.00005 0.00006 0.00011 1.94269 A32 1.91621 -0.00008 -0.00167 0.00270 0.00103 1.91724 A33 1.91735 -0.00013 0.00006 -0.00053 -0.00047 1.91688 A34 1.90044 0.00001 0.00058 -0.00087 -0.00028 1.90015 A35 1.89600 0.00000 0.00074 -0.00126 -0.00051 1.89548 A36 1.89035 0.00009 0.00027 -0.00015 0.00012 1.89047 A37 1.98961 -0.00098 -0.00307 0.00279 -0.00028 1.98932 A38 1.91941 -0.00137 -0.00197 0.00034 -0.00163 1.91778 A39 1.80208 -0.00074 -0.00328 0.00216 -0.00112 1.80096 D1 -1.21088 -0.00030 -0.00864 0.01270 0.00406 -1.20681 D2 1.05826 -0.00024 -0.00450 0.00741 0.00291 1.06117 D3 3.06979 0.00066 -0.00336 0.00886 0.00550 3.07529 D4 0.88337 -0.00033 -0.00803 0.01141 0.00338 0.88675 D5 -3.13068 -0.00027 -0.00389 0.00612 0.00223 -3.12845 D6 -1.11915 0.00063 -0.00275 0.00757 0.00482 -1.11433 D7 2.98938 -0.00037 -0.00798 0.01108 0.00311 2.99249 D8 -1.02466 -0.00031 -0.00384 0.00579 0.00195 -1.02271 D9 0.98686 0.00059 -0.00270 0.00724 0.00455 0.99141 D10 -2.76543 0.00039 0.00286 0.01512 0.01798 -2.74745 D11 1.42428 0.00041 0.00279 0.01545 0.01823 1.44251 D12 -0.71429 0.00009 -0.00047 0.02027 0.01981 -0.69449 D13 1.24770 0.00025 -0.00128 0.01924 0.01796 1.26566 D14 -0.84578 0.00027 -0.00134 0.01956 0.01821 -0.82757 D15 -2.98435 -0.00005 -0.00460 0.02439 0.01979 -2.96457 D16 -0.81423 -0.00012 -0.00088 0.01835 0.01747 -0.79675 D17 -2.90771 -0.00010 -0.00095 0.01867 0.01773 -2.88998 D18 1.23691 -0.00042 -0.00421 0.02350 0.01930 1.25621 D19 3.13974 -0.00015 0.00131 -0.00167 -0.00036 3.13938 D20 -1.03798 -0.00012 0.00097 -0.00092 0.00005 -1.03794 D21 1.03908 -0.00013 0.00031 0.00022 0.00053 1.03961 D22 -0.85425 0.00047 0.00622 -0.00715 -0.00093 -0.85517 D23 1.25122 0.00051 0.00588 -0.00640 -0.00052 1.25069 D24 -2.95490 0.00049 0.00522 -0.00526 -0.00004 -2.95494 D25 1.19491 -0.00030 0.00225 -0.00450 -0.00224 1.19266 D26 -2.98281 -0.00027 0.00190 -0.00374 -0.00184 -2.98465 D27 -0.90575 -0.00028 0.00125 -0.00260 -0.00136 -0.90711 D28 -2.96326 -0.00055 -0.03753 -0.02773 -0.06528 -3.02854 D29 1.21753 -0.00090 -0.03761 -0.02707 -0.06467 1.15286 D30 -0.89434 -0.00048 -0.03691 -0.02634 -0.06326 -0.95760 D31 3.09392 -0.00004 -0.00320 -0.00719 -0.01039 3.08353 D32 1.11428 0.00006 -0.00377 -0.00586 -0.00963 1.10464 D33 -1.06793 -0.00009 -0.00432 -0.00591 -0.01022 -1.07815 D34 1.01164 -0.00008 -0.00383 -0.00584 -0.00966 1.00197 D35 -0.96800 0.00002 -0.00440 -0.00451 -0.00891 -0.97691 D36 3.13297 -0.00013 -0.00494 -0.00455 -0.00949 3.12348 D37 -1.00647 -0.00011 -0.00245 -0.00853 -0.01098 -1.01745 D38 -2.98611 -0.00001 -0.00302 -0.00721 -0.01023 -2.99634 D39 1.11487 -0.00016 -0.00356 -0.00725 -0.01081 1.10405 D40 -1.51468 0.00074 -0.00664 0.01774 0.01110 -1.50358 D41 0.52098 0.00016 -0.00903 0.02067 0.01164 0.53262 D42 2.53585 -0.00015 -0.00996 0.02204 0.01208 2.54792 D43 1.26957 0.00017 0.00119 0.00232 0.00351 1.27308 D44 -2.93646 0.00010 0.00063 0.00286 0.00350 -2.93297 D45 -0.85078 0.00004 0.00048 0.00253 0.00301 -0.84777 D46 -2.92593 0.00014 0.00014 0.00346 0.00360 -2.92233 D47 -0.84877 0.00007 -0.00042 0.00400 0.00358 -0.84519 D48 1.23691 0.00001 -0.00057 0.00367 0.00310 1.24000 D49 -0.89641 0.00000 -0.00008 0.00363 0.00355 -0.89286 D50 1.18075 -0.00007 -0.00064 0.00417 0.00353 1.18428 D51 -3.01676 -0.00013 -0.00079 0.00384 0.00305 -3.01372 D52 1.47659 -0.00012 0.00917 -0.03057 -0.02140 1.45519 Item Value Threshold Converged? Maximum Force 0.001371 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.104508 0.001800 NO RMS Displacement 0.019656 0.001200 NO Predicted change in Energy=-8.362219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115261 -0.846597 1.688145 2 1 0 0.875022 -1.274451 1.816128 3 1 0 -0.136964 0.110202 2.205301 4 1 0 -0.841170 -1.516359 2.147742 5 6 0 -0.438808 -0.681756 0.214083 6 6 0 0.388811 0.403572 -0.509066 7 1 0 -0.189175 0.699248 -1.387335 8 6 0 1.779640 -0.012629 -0.987072 9 1 0 2.175386 0.854181 -1.516990 10 1 0 1.661081 -0.799620 -1.732829 11 6 0 2.782396 -0.447214 0.077797 12 1 0 2.546284 -1.429335 0.487780 13 1 0 3.779663 -0.512568 -0.355730 14 1 0 2.822554 0.265510 0.900780 15 6 0 -0.434746 -2.002513 -0.533656 16 1 0 -0.670917 -1.861575 -1.586467 17 1 0 0.545000 -2.470540 -0.452098 18 1 0 -1.172883 -2.675505 -0.098986 19 8 0 -1.841807 -0.184811 0.265249 20 8 0 -2.408467 -0.086009 -0.896560 21 8 0 0.568568 1.553551 0.307125 22 8 0 -0.536735 2.429559 0.156407 23 1 0 -1.190430 2.065925 0.765613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086323 0.000000 3 H 1.087835 1.758646 0.000000 4 H 1.089383 1.764597 1.773393 0.000000 5 C 1.518128 2.154990 2.164083 2.144177 0.000000 6 C 2.577741 2.908383 2.780341 3.501089 1.544615 7 H 3.442917 3.910266 3.640980 4.222652 2.129326 8 C 3.382741 3.204444 3.725548 4.353954 2.609984 9 H 4.290991 4.163136 4.444763 5.305595 3.491379 10 H 3.854953 3.665849 4.423756 4.672666 2.865989 11 C 3.339033 2.710017 3.655086 4.307897 3.232605 12 H 2.977294 2.140470 3.538343 3.773313 3.089426 13 H 4.411285 3.705992 4.720879 5.350427 4.260141 14 H 3.238438 2.646172 3.238000 4.260616 3.464873 15 C 2.524799 2.786942 3.471905 2.755253 1.517738 16 H 3.473042 3.783159 4.307031 3.753995 2.165140 17 H 2.766546 2.585419 3.766574 3.096950 2.147423 18 H 2.767184 3.134410 3.760723 2.549792 2.147537 19 O 2.333143 3.312657 2.599485 2.513578 1.489288 20 O 3.538076 4.421805 3.849644 3.710808 2.338375 21 O 2.852288 3.220031 2.486786 3.847022 2.453581 22 O 3.641024 4.297373 3.120448 4.430391 3.113389 23 H 3.238802 4.065438 2.647139 3.855519 2.901529 6 7 8 9 10 6 C 0.000000 7 H 1.092176 0.000000 8 C 1.528437 2.131481 0.000000 9 H 2.100193 2.373176 1.090315 0.000000 10 H 2.136338 2.406121 1.090671 1.745323 0.000000 11 C 2.607201 3.505883 1.525886 2.146027 2.158681 12 H 3.001324 3.940769 2.184030 3.061228 2.472091 13 H 3.515779 4.276024 2.156066 2.406289 2.543067 14 H 2.815996 3.807114 2.174631 2.571181 3.069108 15 C 2.543245 2.844043 3.011433 3.992548 2.697676 16 H 2.722996 2.613339 3.127795 3.934666 2.566590 17 H 2.878917 3.385445 2.802117 3.853041 2.382831 18 H 3.476747 3.743859 4.073942 5.067576 3.770907 19 O 2.433396 2.498758 3.835732 4.515941 4.079281 20 O 2.866113 2.404734 4.189727 4.720233 4.215424 21 O 1.421594 2.043332 2.365282 2.529501 3.300365 22 O 2.324674 2.344763 3.554915 3.554951 4.339032 23 H 2.623400 2.739618 4.026613 4.243504 4.752334 11 12 13 14 15 11 C 0.000000 12 H 1.090136 0.000000 13 H 1.089384 1.753053 0.000000 14 H 1.089445 1.766181 1.760761 0.000000 15 C 3.625304 3.202874 4.473571 4.220372 0.000000 16 H 4.086020 3.852235 4.810633 4.786985 1.088141 17 H 3.062773 2.443894 3.782326 3.808347 1.088854 18 H 4.543211 3.966036 5.410354 5.060892 1.089359 19 O 4.635434 4.566585 5.665154 4.728949 2.433539 20 O 5.293854 5.316998 6.226347 5.542344 2.774934 21 O 2.992772 3.583518 3.875480 2.663067 3.789345 22 O 4.393021 4.950341 5.248779 4.064729 4.486630 23 H 4.751032 5.124165 5.710329 4.400433 4.337205 16 17 18 19 20 16 H 0.000000 17 H 1.770900 0.000000 18 H 1.768348 1.765735 0.000000 19 O 2.758872 3.381715 2.604551 0.000000 20 O 2.578310 3.821845 2.977966 1.296405 0.000000 21 O 4.096962 4.095154 4.591568 2.972132 3.605517 22 O 4.633513 5.054839 5.150882 2.924037 3.307597 23 H 4.607324 5.007400 4.819648 2.395928 2.979472 21 22 23 21 O 0.000000 22 O 1.418380 0.000000 23 H 1.888602 0.964717 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 6 0 -0.102337 -0.794639 1.717433 2 1 0 0.899479 -1.188818 1.862646 3 1 0 -0.155230 0.175988 2.205769 4 1 0 -0.810577 -1.471826 2.193427 5 6 0 -0.422549 -0.683251 0.237646 6 6 0 0.376477 0.404358 -0.513685 7 1 0 -0.205201 0.656533 -1.403014 8 6 0 1.781632 0.015805 -0.972693 9 1 0 2.154403 0.877944 -1.526359 10 1 0 1.690543 -0.796114 -1.695225 11 6 0 2.790983 -0.356973 0.109239 12 1 0 2.581849 -1.333117 0.547192 13 1 0 3.792109 -0.405396 -0.317564 14 1 0 2.805485 0.380698 0.910814 15 6 0 -0.375237 -2.024870 -0.470412 16 1 0 -0.609712 -1.922281 -1.528027 17 1 0 0.617492 -2.460876 -0.370456 18 1 0 -1.095468 -2.706386 -0.019295 19 8 0 -1.839924 -0.227034 0.267548 20 8 0 -2.402891 -0.179620 -0.899279 21 8 0 0.517589 1.582854 0.268723 22 8 0 -0.612357 2.420690 0.086915 23 1 0 -1.258312 2.055946 0.703667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5652143 1.1789104 0.8947857 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 622.0429793773 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 = 622.0254921858 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-b052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000307 0.002102 -0.007007 Ang= 0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180075582 A.U. after 15 cycles NFock= 15 Conv=0.86D-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 6 -0.000437649 -0.000022660 -0.000293636 2 1 -0.000033020 0.000114771 -0.000197518 3 1 0.000004934 -0.000008736 -0.000079035 4 1 0.000037845 0.000036876 -0.000039345 5 6 0.000508353 -0.000252402 -0.000321073 6 6 -0.000150356 -0.000191527 0.000099853 7 1 0.000200537 0.000064653 0.000110425 8 6 0.000287047 -0.000023497 0.000013870 9 1 0.000007867 -0.000074700 0.000114421 10 1 0.000153426 0.000042151 0.000061846 11 6 -0.000258454 -0.000000878 0.000037878 12 1 0.000000179 0.000140140 -0.000040412 13 1 -0.000135434 0.000024432 -0.000139636 14 1 -0.000066114 -0.000019120 -0.000136085 15 6 -0.000213792 0.000095269 0.000180432 16 1 -0.000041459 0.000143631 0.000043113 17 1 -0.000114627 0.000092159 0.000052657 18 1 -0.000019503 0.000076683 0.000035086 19 8 0.000522496 0.000117432 0.001797665 20 8 -0.000083357 -0.000201374 -0.001292068 21 8 0.000924967 -0.000739046 0.000047565 22 8 -0.001011275 0.000635691 -0.000265712 23 1 -0.000082611 -0.000049951 0.000209711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797665 RMS 0.000371230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001371394 RMS 0.000258030 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 3 2 4 5 6 7 DE= -7.78D-05 DEPred=-8.36D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.1213D-01 3.9792D-01 Trust test= 9.31D-01 RLast= 1.33D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00247 0.00299 0.00358 0.00423 0.00615 Eigenvalues --- 0.00660 0.00930 0.01260 0.03076 0.03699 Eigenvalues --- 0.04220 0.04722 0.05258 0.05473 0.05574 Eigenvalues --- 0.05583 0.05642 0.05722 0.05780 0.06380 Eigenvalues --- 0.07678 0.08155 0.09117 0.12727 0.15642 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16056 0.16177 0.16234 0.17271 Eigenvalues --- 0.17504 0.18263 0.21270 0.25604 0.25606 Eigenvalues --- 0.26634 0.27174 0.29102 0.29418 0.29917 Eigenvalues --- 0.30833 0.33333 0.34038 0.34096 0.34146 Eigenvalues --- 0.34221 0.34231 0.34250 0.34273 0.34304 Eigenvalues --- 0.34417 0.34481 0.35183 0.36940 0.38462 Eigenvalues --- 0.41393 0.51459 0.59161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.39273775D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.65505 0.10586 0.10472 0.13437 Iteration 1 RMS(Cart)= 0.00679324 RMS(Int)= 0.00003880 Iteration 2 RMS(Cart)= 0.00003992 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05285 -0.00010 -0.00049 0.00047 -0.00002 2.05283 R2 2.05571 -0.00005 -0.00058 0.00076 0.00019 2.05590 R3 2.05864 -0.00006 -0.00051 0.00061 0.00009 2.05873 R4 2.86885 -0.00070 -0.00146 0.00017 -0.00128 2.86756 R5 2.91890 -0.00026 -0.00179 0.00107 -0.00072 2.91818 R6 2.86811 -0.00051 -0.00180 0.00097 -0.00083 2.86728 R7 2.81435 -0.00042 0.00087 -0.00172 -0.00085 2.81350 R8 2.06391 -0.00018 -0.00088 0.00088 0.00000 2.06392 R9 2.88833 0.00000 -0.00082 0.00107 0.00025 2.88858 R10 2.68642 -0.00015 0.00046 -0.00060 -0.00014 2.68628 R11 2.06040 -0.00011 -0.00054 0.00055 0.00001 2.06041 R12 2.06107 -0.00009 -0.00039 0.00047 0.00007 2.06114 R13 2.88351 -0.00054 -0.00135 0.00042 -0.00093 2.88257 R14 2.06006 -0.00014 -0.00075 0.00070 -0.00005 2.06001 R15 2.05864 -0.00007 -0.00049 0.00060 0.00011 2.05874 R16 2.05875 -0.00012 -0.00056 0.00055 -0.00001 2.05874 R17 2.05629 -0.00001 -0.00052 0.00070 0.00018 2.05647 R18 2.05764 -0.00014 -0.00037 0.00035 -0.00003 2.05761 R19 2.05859 -0.00002 -0.00046 0.00061 0.00016 2.05875 R20 2.44985 0.00118 0.00048 0.00131 0.00179 2.45163 R21 2.68035 0.00122 0.00154 0.00085 0.00239 2.68274 R22 1.82305 0.00021 -0.00072 0.00141 0.00069 1.82374 A1 1.88451 0.00011 0.00081 -0.00077 0.00004 1.88455 A2 1.89187 0.00013 -0.00015 0.00087 0.00071 1.89259 A3 1.92990 -0.00027 -0.00032 -0.00092 -0.00124 1.92866 A4 1.90381 0.00004 0.00056 -0.00027 0.00029 1.90410 A5 1.94104 -0.00005 -0.00049 0.00013 -0.00036 1.94068 A6 1.91175 0.00006 -0.00038 0.00097 0.00059 1.91233 A7 2.00059 -0.00010 0.00115 -0.00066 0.00050 2.00109 A8 1.96417 0.00001 0.00007 0.00106 0.00113 1.96530 A9 1.77588 0.00001 -0.00092 -0.00022 -0.00114 1.77474 A10 1.95991 0.00025 0.00067 0.00069 0.00136 1.96127 A11 1.86125 -0.00006 -0.00155 -0.00003 -0.00158 1.85967 A12 1.88580 -0.00015 0.00021 -0.00108 -0.00087 1.88493 A13 1.85787 0.00000 0.00035 -0.00014 0.00021 1.85808 A14 2.02935 0.00031 0.00093 0.00032 0.00125 2.03060 A15 1.94696 -0.00032 -0.00130 -0.00013 -0.00142 1.94554 A16 1.87946 -0.00009 -0.00045 0.00073 0.00028 1.87974 A17 1.88558 0.00000 -0.00110 0.00065 -0.00045 1.88513 A18 1.85956 0.00008 0.00140 -0.00132 0.00008 1.85964 A19 1.83983 0.00009 0.00002 -0.00007 -0.00006 1.83977 A20 1.88747 0.00017 0.00075 -0.00005 0.00069 1.88817 A21 2.04575 -0.00022 -0.00055 0.00042 -0.00013 2.04562 A22 1.85541 -0.00002 0.00024 0.00001 0.00024 1.85565 A23 1.90401 0.00001 -0.00009 -0.00044 -0.00053 1.90347 A24 1.92101 -0.00001 -0.00027 0.00010 -0.00017 1.92084 A25 1.95704 0.00004 -0.00002 0.00038 0.00037 1.95741 A26 1.91873 -0.00024 -0.00069 -0.00052 -0.00121 1.91752 A27 1.94452 -0.00009 -0.00040 0.00012 -0.00028 1.94423 A28 1.86909 0.00010 0.00020 0.00017 0.00037 1.86947 A29 1.88943 0.00005 0.00035 0.00005 0.00039 1.88982 A30 1.88192 0.00015 0.00062 -0.00021 0.00041 1.88233 A31 1.94269 -0.00019 -0.00005 -0.00074 -0.00079 1.94190 A32 1.91724 -0.00003 -0.00114 0.00126 0.00011 1.91735 A33 1.91688 -0.00008 0.00017 -0.00066 -0.00049 1.91639 A34 1.90015 0.00013 0.00037 0.00021 0.00058 1.90074 A35 1.89548 0.00011 0.00055 -0.00034 0.00020 1.89568 A36 1.89047 0.00007 0.00013 0.00030 0.00043 1.89090 A37 1.98932 -0.00137 -0.00161 -0.00245 -0.00406 1.98527 A38 1.91778 -0.00028 -0.00064 -0.00080 -0.00144 1.91634 A39 1.80096 -0.00007 -0.00160 0.00031 -0.00128 1.79968 D1 -1.20681 -0.00008 -0.00541 0.00629 0.00088 -1.20593 D2 1.06117 0.00020 -0.00329 0.00767 0.00438 1.06555 D3 3.07529 0.00003 -0.00353 0.00675 0.00322 3.07851 D4 0.88675 -0.00016 -0.00492 0.00479 -0.00012 0.88663 D5 -3.12845 0.00012 -0.00280 0.00618 0.00337 -3.12507 D6 -1.11433 -0.00005 -0.00304 0.00525 0.00221 -1.11211 D7 2.99249 -0.00010 -0.00478 0.00518 0.00040 2.99289 D8 -1.02271 0.00017 -0.00267 0.00656 0.00390 -1.01881 D9 0.99141 0.00001 -0.00290 0.00564 0.00274 0.99415 D10 -2.74745 0.00011 -0.00382 0.00326 -0.00056 -2.74801 D11 1.44251 0.00003 -0.00408 0.00223 -0.00185 1.44066 D12 -0.69449 -0.00006 -0.00563 0.00389 -0.00174 -0.69623 D13 1.26566 -0.00004 -0.00563 0.00169 -0.00394 1.26172 D14 -0.82757 -0.00013 -0.00589 0.00066 -0.00523 -0.83280 D15 -2.96457 -0.00021 -0.00744 0.00232 -0.00512 -2.96969 D16 -0.79675 0.00004 -0.00530 0.00264 -0.00265 -0.79941 D17 -2.88998 -0.00005 -0.00556 0.00161 -0.00394 -2.89392 D18 1.25621 -0.00013 -0.00711 0.00327 -0.00384 1.25237 D19 3.13938 -0.00007 0.00064 -0.00173 -0.00109 3.13829 D20 -1.03794 -0.00005 0.00032 -0.00112 -0.00080 -1.03874 D21 1.03961 -0.00003 -0.00012 -0.00039 -0.00051 1.03910 D22 -0.85517 0.00002 0.00296 -0.00107 0.00189 -0.85329 D23 1.25069 0.00004 0.00263 -0.00046 0.00218 1.25287 D24 -2.95494 0.00006 0.00219 0.00028 0.00247 -2.95247 D25 1.19266 0.00000 0.00158 -0.00139 0.00019 1.19285 D26 -2.98465 0.00002 0.00126 -0.00078 0.00048 -2.98418 D27 -0.90711 0.00004 0.00082 -0.00005 0.00077 -0.90634 D28 -3.02854 0.00005 0.00788 0.00269 0.01057 -3.01797 D29 1.15286 0.00019 0.00765 0.00355 0.01120 1.16406 D30 -0.95760 0.00000 0.00760 0.00334 0.01094 -0.94666 D31 3.08353 0.00014 0.00163 -0.00338 -0.00174 3.08179 D32 1.10464 0.00005 0.00102 -0.00332 -0.00230 1.10234 D33 -1.07815 0.00008 0.00117 -0.00374 -0.00256 -1.08071 D34 1.00197 0.00000 0.00092 -0.00394 -0.00302 0.99895 D35 -0.97691 -0.00009 0.00031 -0.00389 -0.00358 -0.98049 D36 3.12348 -0.00006 0.00046 -0.00430 -0.00384 3.11964 D37 -1.01745 0.00000 0.00172 -0.00439 -0.00268 -1.02013 D38 -2.99634 -0.00009 0.00111 -0.00434 -0.00323 -2.99957 D39 1.10405 -0.00006 0.00126 -0.00475 -0.00350 1.10056 D40 -1.50358 0.00035 -0.00772 0.02081 0.01309 -1.49048 D41 0.53262 0.00017 -0.00869 0.02097 0.01227 0.54489 D42 2.54792 0.00011 -0.00904 0.02146 0.01242 2.56034 D43 1.27308 0.00002 -0.00113 0.00003 -0.00110 1.27198 D44 -2.93297 0.00002 -0.00134 0.00014 -0.00121 -2.93417 D45 -0.84777 0.00000 -0.00128 -0.00039 -0.00166 -0.84944 D46 -2.92233 -0.00001 -0.00156 -0.00013 -0.00169 -2.92402 D47 -0.84519 -0.00001 -0.00178 -0.00002 -0.00179 -0.84698 D48 1.24000 -0.00003 -0.00171 -0.00054 -0.00225 1.23775 D49 -0.89286 -0.00003 -0.00148 -0.00032 -0.00180 -0.89466 D50 1.18428 -0.00004 -0.00170 -0.00021 -0.00190 1.18237 D51 -3.01372 -0.00006 -0.00163 -0.00073 -0.00236 -3.01608 D52 1.45519 0.00017 0.00960 0.00204 0.01163 1.46682 Item Value Threshold Converged? Maximum Force 0.001371 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.035191 0.001800 NO RMS Displacement 0.006787 0.001200 NO Predicted change in Energy=-1.738749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115648 -0.844941 1.685968 2 1 0 0.874395 -1.273434 1.813570 3 1 0 -0.136132 0.112637 2.201939 4 1 0 -0.842356 -1.513448 2.146248 5 6 0 -0.437956 -0.680998 0.212235 6 6 0 0.391185 0.401971 -0.511897 7 1 0 -0.185744 0.697117 -1.391040 8 6 0 1.782909 -0.014379 -0.987588 9 1 0 2.178050 0.851113 -1.520116 10 1 0 1.666477 -0.804446 -1.730478 11 6 0 2.785269 -0.443111 0.079316 12 1 0 2.549894 -1.423310 0.494222 13 1 0 3.782244 -0.509769 -0.354826 14 1 0 2.825007 0.274077 0.898427 15 6 0 -0.440685 -2.001783 -0.534574 16 1 0 -0.677225 -1.859458 -1.587212 17 1 0 0.536811 -2.474533 -0.453450 18 1 0 -1.182147 -2.670573 -0.098871 19 8 0 -1.838604 -0.178841 0.263935 20 8 0 -2.405960 -0.092544 -0.899584 21 8 0 0.569399 1.552674 0.303481 22 8 0 -0.545466 2.420017 0.161418 23 1 0 -1.186672 2.056232 0.784235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086312 0.000000 3 H 1.087934 1.758746 0.000000 4 H 1.089432 1.765082 1.773698 0.000000 5 C 1.517449 2.153491 2.163302 2.144043 0.000000 6 C 2.577263 2.906591 2.779691 3.500884 1.544236 7 H 3.442504 3.908516 3.640546 4.222575 2.129155 8 C 3.382640 3.202672 3.724504 4.354325 2.610785 9 H 4.291460 4.162533 4.444601 5.306244 3.491689 10 H 3.853533 3.661642 4.422030 4.671823 2.866708 11 C 3.340377 2.710814 3.653624 4.310161 3.234724 12 H 2.976556 2.137858 3.534143 3.774212 3.091568 13 H 4.412567 3.706846 4.719969 5.352538 4.261569 14 H 3.243436 2.652765 3.239375 4.266363 3.468423 15 C 2.524824 2.788137 3.471603 2.754381 1.517301 16 H 3.472510 3.783685 4.305765 3.753094 2.164262 17 H 2.767379 2.587660 3.767943 3.095838 2.147109 18 H 2.766948 3.136685 3.759539 2.548520 2.146862 19 O 2.331190 3.310569 2.596003 2.513322 1.488841 20 O 3.535069 4.417741 3.848852 3.706874 2.335692 21 O 2.851161 3.218739 2.485080 3.845770 2.452015 22 O 3.628904 4.288029 3.107295 4.415862 3.103294 23 H 3.221338 4.048976 2.625087 3.836176 2.894855 6 7 8 9 10 6 C 0.000000 7 H 1.092177 0.000000 8 C 1.528569 2.131805 0.000000 9 H 2.100266 2.372319 1.090320 0.000000 10 H 2.136996 2.408450 1.090710 1.745518 0.000000 11 C 2.606786 3.505565 1.525393 2.145207 2.158151 12 H 3.000658 3.941337 2.183830 3.060854 2.472389 13 H 3.514999 4.274955 2.154795 2.404858 2.540812 14 H 2.815823 3.805949 2.173989 2.569217 3.068639 15 C 2.543729 2.842989 3.016515 3.996008 2.702579 16 H 2.722475 2.610769 3.133070 3.937549 2.574202 17 H 2.880781 3.385340 2.808990 3.858933 2.386658 18 H 3.476564 3.742173 4.078817 5.070812 3.776140 19 O 2.431300 2.497637 3.835194 4.514106 4.081012 20 O 2.866858 2.407167 4.190522 4.721091 4.216863 21 O 1.421520 2.042944 2.365400 2.530900 3.300998 22 O 2.324474 2.346893 3.559189 3.564626 4.343861 23 H 2.627960 2.753339 4.030533 4.252494 4.758963 11 12 13 14 15 11 C 0.000000 12 H 1.090109 0.000000 13 H 1.089441 1.753318 0.000000 14 H 1.089440 1.766406 1.761068 0.000000 15 C 3.634983 3.215060 4.482359 4.230576 0.000000 16 H 4.095391 3.864828 4.819471 4.795415 1.088235 17 H 3.076699 2.460824 3.795109 3.823385 1.088840 18 H 4.553431 3.979392 5.420311 5.071770 1.089442 19 O 4.635097 4.567346 5.664478 4.728317 2.432059 20 O 5.294337 5.317342 6.226131 5.543490 2.764187 21 O 2.990567 3.579836 3.874199 2.660177 3.789032 22 O 4.392953 4.946026 5.251593 4.063044 4.477465 23 H 4.745518 5.114025 5.707184 4.391206 4.331656 16 17 18 19 20 16 H 0.000000 17 H 1.771333 0.000000 18 H 1.768620 1.766063 0.000000 19 O 2.756813 3.380450 2.602171 0.000000 20 O 2.565803 3.812193 2.963966 1.297349 0.000000 21 O 4.095295 4.097854 4.589730 2.966174 3.606504 22 O 4.624822 5.050347 5.136849 2.904613 3.301534 23 H 4.606075 5.003009 4.808595 2.385641 2.989841 21 22 23 21 O 0.000000 22 O 1.419644 0.000000 23 H 1.889042 0.965083 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 6 0 -0.104448 -0.786447 1.718466 2 1 0 0.896255 -1.183101 1.864531 3 1 0 -0.153865 0.186673 2.202405 4 1 0 -0.815033 -1.459182 2.197380 5 6 0 -0.423276 -0.680044 0.238710 6 6 0 0.379769 0.400903 -0.517159 7 1 0 -0.200334 0.650958 -1.408115 8 6 0 1.784872 0.007572 -0.972679 9 1 0 2.159016 0.865607 -1.531777 10 1 0 1.694051 -0.809430 -1.689553 11 6 0 2.792897 -0.358057 0.112229 12 1 0 2.582221 -1.330170 0.558267 13 1 0 3.793617 -0.411513 -0.315068 14 1 0 2.808642 0.386531 0.907352 15 6 0 -0.385898 -2.024274 -0.464035 16 1 0 -0.620641 -1.923246 -1.521837 17 1 0 0.603720 -2.467021 -0.363014 18 1 0 -1.111095 -2.698507 -0.009739 19 8 0 -1.837392 -0.215190 0.267599 20 8 0 -2.400700 -0.182891 -0.900629 21 8 0 0.522096 1.582295 0.260514 22 8 0 -0.615308 2.413484 0.084938 23 1 0 -1.249626 2.052895 0.716604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5699330 1.1780821 0.8958831 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 622.2774251516 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 = 622.2599484555 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-b052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001647 0.000103 0.000847 Ang= 0.21 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) = -537.180090548 A.U. after 14 cycles NFock= 14 Conv=0.86D-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 6 -0.000020344 -0.000109921 -0.000105522 2 1 -0.000041000 0.000089977 -0.000008226 3 1 0.000036875 -0.000099333 -0.000032481 4 1 0.000090973 0.000064657 -0.000073880 5 6 0.000009877 -0.000207549 -0.000120589 6 6 -0.000158400 -0.000065367 0.000195364 7 1 0.000168326 -0.000028232 0.000065538 8 6 0.000047977 0.000115147 0.000027307 9 1 -0.000010762 -0.000079493 0.000063020 10 1 0.000031774 0.000082774 0.000069456 11 6 -0.000078777 -0.000036331 0.000088837 12 1 0.000001302 0.000122810 -0.000050878 13 1 -0.000114886 -0.000009192 -0.000020680 14 1 -0.000035159 -0.000064681 -0.000112211 15 6 0.000004193 -0.000001232 0.000082741 16 1 0.000039625 0.000036096 0.000143921 17 1 -0.000061452 0.000073776 0.000051027 18 1 0.000052705 0.000066652 -0.000022982 19 8 0.000092283 -0.000192995 0.000345146 20 8 -0.000263222 0.000107964 -0.000353122 21 8 0.000592584 -0.000211014 -0.000212161 22 8 -0.000490915 0.000250769 0.000164230 23 1 0.000106421 0.000094718 -0.000183854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592584 RMS 0.000150975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513769 RMS 0.000117671 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.50D-05 DEPred=-1.74D-05 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 3.5676D-01 1.0949D-01 Trust test= 8.61D-01 RLast= 3.65D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00259 0.00294 0.00337 0.00423 0.00599 Eigenvalues --- 0.00650 0.01062 0.01223 0.03079 0.03878 Eigenvalues --- 0.04246 0.04720 0.05271 0.05496 0.05570 Eigenvalues --- 0.05595 0.05663 0.05724 0.05782 0.06372 Eigenvalues --- 0.07707 0.08461 0.09096 0.12724 0.15554 Eigenvalues --- 0.15789 0.15999 0.16000 0.16000 0.16003 Eigenvalues --- 0.16024 0.16037 0.16067 0.16369 0.17374 Eigenvalues --- 0.17636 0.18335 0.21498 0.25168 0.26199 Eigenvalues --- 0.26561 0.27331 0.29100 0.29790 0.30104 Eigenvalues --- 0.32177 0.33655 0.34037 0.34098 0.34157 Eigenvalues --- 0.34221 0.34238 0.34252 0.34285 0.34343 Eigenvalues --- 0.34418 0.34524 0.35964 0.37175 0.38483 Eigenvalues --- 0.40730 0.52592 0.57191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.93038093D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80493 0.12494 0.00669 0.02653 0.03691 Iteration 1 RMS(Cart)= 0.00448192 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05283 -0.00007 -0.00011 -0.00002 -0.00013 2.05270 R2 2.05590 -0.00010 -0.00017 0.00009 -0.00008 2.05582 R3 2.05873 -0.00013 -0.00014 -0.00004 -0.00018 2.05855 R4 2.86756 -0.00019 -0.00011 -0.00053 -0.00064 2.86692 R5 2.91818 0.00011 -0.00033 0.00073 0.00040 2.91858 R6 2.86728 -0.00028 -0.00029 -0.00045 -0.00073 2.86655 R7 2.81350 0.00013 0.00038 -0.00029 0.00009 2.81359 R8 2.06392 -0.00015 -0.00020 -0.00001 -0.00022 2.06370 R9 2.88858 -0.00020 -0.00025 0.00002 -0.00023 2.88835 R10 2.68628 0.00000 0.00014 -0.00012 0.00003 2.68631 R11 2.06041 -0.00010 -0.00013 0.00000 -0.00013 2.06028 R12 2.06114 -0.00011 -0.00010 -0.00004 -0.00014 2.06100 R13 2.88257 -0.00022 -0.00015 -0.00050 -0.00065 2.88192 R14 2.06001 -0.00013 -0.00017 -0.00005 -0.00022 2.05979 R15 2.05874 -0.00010 -0.00013 0.00004 -0.00009 2.05865 R16 2.05874 -0.00013 -0.00013 -0.00007 -0.00020 2.05854 R17 2.05647 -0.00014 -0.00016 -0.00001 -0.00017 2.05629 R18 2.05761 -0.00008 -0.00008 -0.00004 -0.00011 2.05750 R19 2.05875 -0.00009 -0.00014 0.00007 -0.00006 2.05869 R20 2.45163 0.00044 -0.00020 0.00139 0.00119 2.45282 R21 2.68274 0.00051 -0.00006 0.00183 0.00177 2.68451 R22 1.82374 -0.00023 -0.00029 0.00031 0.00002 1.82376 A1 1.88455 -0.00004 0.00020 -0.00062 -0.00043 1.88413 A2 1.89259 0.00002 -0.00017 0.00052 0.00035 1.89293 A3 1.92866 -0.00001 0.00015 -0.00051 -0.00036 1.92830 A4 1.90410 0.00001 0.00008 0.00007 0.00015 1.90426 A5 1.94068 0.00004 -0.00006 0.00013 0.00007 1.94076 A6 1.91233 -0.00002 -0.00020 0.00042 0.00022 1.91255 A7 2.00109 -0.00004 0.00021 -0.00054 -0.00034 2.00076 A8 1.96530 -0.00007 -0.00018 -0.00053 -0.00071 1.96460 A9 1.77474 0.00001 -0.00002 0.00000 -0.00001 1.77473 A10 1.96127 0.00003 -0.00012 0.00026 0.00014 1.96141 A11 1.85967 0.00010 -0.00014 0.00127 0.00113 1.86080 A12 1.88493 -0.00002 0.00027 -0.00035 -0.00008 1.88485 A13 1.85808 0.00006 0.00005 0.00077 0.00082 1.85890 A14 2.03060 -0.00024 -0.00001 -0.00057 -0.00058 2.03002 A15 1.94554 0.00039 -0.00007 0.00170 0.00164 1.94718 A16 1.87974 0.00006 -0.00016 -0.00041 -0.00057 1.87917 A17 1.88513 -0.00007 -0.00016 0.00011 -0.00006 1.88508 A18 1.85964 -0.00020 0.00033 -0.00161 -0.00128 1.85836 A19 1.83977 0.00007 0.00000 0.00040 0.00040 1.84017 A20 1.88817 0.00006 0.00004 0.00007 0.00010 1.88827 A21 2.04562 -0.00017 -0.00009 -0.00021 -0.00030 2.04532 A22 1.85565 -0.00002 0.00002 0.00008 0.00010 1.85576 A23 1.90347 0.00004 0.00008 -0.00001 0.00006 1.90354 A24 1.92084 0.00002 -0.00004 -0.00027 -0.00031 1.92053 A25 1.95741 -0.00001 -0.00007 0.00013 0.00006 1.95747 A26 1.91752 -0.00007 0.00005 -0.00072 -0.00067 1.91685 A27 1.94423 -0.00003 -0.00004 -0.00010 -0.00015 1.94409 A28 1.86947 0.00004 -0.00002 0.00018 0.00016 1.86963 A29 1.88982 0.00003 0.00002 0.00023 0.00025 1.89007 A30 1.88233 0.00006 0.00007 0.00032 0.00039 1.88272 A31 1.94190 -0.00006 0.00014 -0.00063 -0.00049 1.94141 A32 1.91735 -0.00008 -0.00031 0.00004 -0.00027 1.91709 A33 1.91639 0.00000 0.00013 -0.00026 -0.00014 1.91625 A34 1.90074 0.00007 -0.00002 0.00043 0.00041 1.90115 A35 1.89568 0.00004 0.00010 0.00017 0.00027 1.89595 A36 1.89090 0.00004 -0.00004 0.00028 0.00024 1.89113 A37 1.98527 0.00026 0.00034 -0.00055 -0.00021 1.98506 A38 1.91634 0.00013 0.00006 0.00010 0.00016 1.91650 A39 1.79968 0.00008 -0.00023 0.00035 0.00012 1.79980 D1 -1.20593 0.00008 -0.00154 0.00533 0.00380 -1.20213 D2 1.06555 0.00002 -0.00168 0.00470 0.00301 1.06857 D3 3.07851 -0.00002 -0.00146 0.00406 0.00261 3.08112 D4 0.88663 0.00005 -0.00122 0.00429 0.00307 0.88970 D5 -3.12507 -0.00001 -0.00137 0.00366 0.00229 -3.12279 D6 -1.11211 -0.00006 -0.00114 0.00303 0.00188 -1.11023 D7 2.99289 0.00007 -0.00130 0.00475 0.00345 2.99634 D8 -1.01881 0.00001 -0.00144 0.00411 0.00267 -1.01614 D9 0.99415 -0.00003 -0.00121 0.00348 0.00227 0.99641 D10 -2.74801 -0.00013 -0.00046 0.00158 0.00112 -2.74689 D11 1.44066 -0.00010 -0.00028 0.00189 0.00160 1.44226 D12 -0.69623 0.00004 -0.00067 0.00309 0.00243 -0.69380 D13 1.26172 -0.00002 -0.00029 0.00260 0.00231 1.26403 D14 -0.83280 0.00001 -0.00011 0.00291 0.00280 -0.83000 D15 -2.96969 0.00015 -0.00049 0.00411 0.00362 -2.96607 D16 -0.79941 -0.00007 -0.00046 0.00209 0.00163 -0.79778 D17 -2.89392 -0.00004 -0.00028 0.00239 0.00211 -2.89181 D18 1.25237 0.00009 -0.00066 0.00360 0.00293 1.25531 D19 3.13829 0.00004 0.00037 0.00155 0.00192 3.14021 D20 -1.03874 0.00003 0.00024 0.00170 0.00194 -1.03680 D21 1.03910 0.00002 0.00008 0.00191 0.00199 1.04109 D22 -0.85329 -0.00006 0.00040 0.00053 0.00093 -0.85236 D23 1.25287 -0.00006 0.00026 0.00069 0.00095 1.25382 D24 -2.95247 -0.00007 0.00010 0.00090 0.00100 -2.95148 D25 1.19285 0.00006 0.00033 0.00202 0.00235 1.19520 D26 -2.98418 0.00006 0.00019 0.00217 0.00237 -2.98181 D27 -0.90634 0.00005 0.00003 0.00239 0.00242 -0.90392 D28 -3.01797 -0.00001 -0.00131 -0.00374 -0.00505 -3.02302 D29 1.16406 -0.00001 -0.00148 -0.00366 -0.00514 1.15892 D30 -0.94666 -0.00009 -0.00141 -0.00448 -0.00589 -0.95255 D31 3.08179 -0.00004 0.00052 0.00496 0.00548 3.08727 D32 1.10234 -0.00008 0.00048 0.00465 0.00513 1.10747 D33 -1.08071 -0.00003 0.00057 0.00512 0.00568 -1.07503 D34 0.99895 -0.00001 0.00059 0.00463 0.00522 1.00418 D35 -0.98049 -0.00005 0.00055 0.00432 0.00487 -0.97562 D36 3.11964 0.00000 0.00063 0.00479 0.00543 3.12506 D37 -1.02013 0.00014 0.00069 0.00551 0.00620 -1.01393 D38 -2.99957 0.00010 0.00065 0.00519 0.00584 -2.99373 D39 1.10056 0.00015 0.00074 0.00566 0.00640 1.10696 D40 -1.49048 -0.00018 -0.00442 0.00570 0.00129 -1.48920 D41 0.54489 0.00007 -0.00449 0.00766 0.00317 0.54806 D42 2.56034 0.00001 -0.00460 0.00643 0.00184 2.56218 D43 1.27198 -0.00002 -0.00003 -0.00200 -0.00203 1.26995 D44 -2.93417 -0.00003 -0.00007 -0.00217 -0.00224 -2.93641 D45 -0.84944 -0.00002 0.00003 -0.00231 -0.00228 -0.85172 D46 -2.92402 0.00000 -0.00003 -0.00163 -0.00166 -2.92567 D47 -0.84698 -0.00001 -0.00006 -0.00180 -0.00187 -0.84885 D48 1.23775 0.00000 0.00003 -0.00194 -0.00191 1.23584 D49 -0.89466 0.00001 0.00002 -0.00169 -0.00167 -0.89633 D50 1.18237 0.00000 -0.00001 -0.00186 -0.00188 1.18050 D51 -3.01608 0.00001 0.00008 -0.00200 -0.00192 -3.01800 D52 1.46682 -0.00007 -0.00026 -0.00512 -0.00538 1.46144 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.015168 0.001800 NO RMS Displacement 0.004482 0.001200 NO Predicted change in Energy=-3.823186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115699 -0.842630 1.686115 2 1 0 0.876487 -1.265855 1.814080 3 1 0 -0.140903 0.114874 2.201928 4 1 0 -0.839235 -1.514598 2.146130 5 6 0 -0.437697 -0.680496 0.212463 6 6 0 0.390310 0.403443 -0.511966 7 1 0 -0.186406 0.698544 -1.391122 8 6 0 1.781853 -0.012482 -0.988168 9 1 0 2.179165 0.854826 -1.515969 10 1 0 1.665251 -0.798857 -1.734829 11 6 0 2.781792 -0.448078 0.077733 12 1 0 2.543254 -1.429027 0.488735 13 1 0 3.778596 -0.516029 -0.356481 14 1 0 2.822995 0.266050 0.899300 15 6 0 -0.436736 -2.001969 -0.532343 16 1 0 -0.671231 -1.860945 -1.585520 17 1 0 0.541352 -2.472837 -0.448272 18 1 0 -1.178161 -2.671172 -0.097293 19 8 0 -1.839795 -0.182163 0.263231 20 8 0 -2.404917 -0.092538 -0.901824 21 8 0 0.570223 1.554683 0.302303 22 8 0 -0.546132 2.422086 0.162980 23 1 0 -1.187322 2.055438 0.784147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086244 0.000000 3 H 1.087894 1.758385 0.000000 4 H 1.089338 1.765171 1.773686 0.000000 5 C 1.517109 2.152882 2.163023 2.143835 0.000000 6 C 2.576879 2.904033 2.780410 3.500877 1.544447 7 H 3.442325 3.906650 3.640432 4.223308 2.129878 8 C 3.382550 3.200504 3.726919 4.353192 2.610395 9 H 4.289650 4.157340 4.444434 5.304326 3.491798 10 H 3.857014 3.665377 4.426641 4.674032 2.868509 11 C 3.337367 2.704412 3.656674 4.304366 3.230678 12 H 2.974494 2.135715 3.538836 3.767693 3.085886 13 H 4.409581 3.700785 4.722919 5.346454 4.257684 14 H 3.237927 2.640539 3.241046 4.258781 3.464073 15 C 2.523625 2.787851 3.470559 2.752045 1.516914 16 H 3.471192 3.782438 4.304634 3.751452 2.163502 17 H 2.764941 2.585992 3.766335 3.091143 2.146531 18 H 2.766394 3.138445 3.758241 2.546661 2.146399 19 O 2.330949 3.310242 2.594805 2.514322 1.488889 20 O 3.535617 4.418191 3.847344 3.709938 2.336083 21 O 2.851760 3.214762 2.487433 3.847955 2.453568 22 O 3.628165 4.283792 3.105599 4.417723 3.104870 23 H 3.218807 4.043643 2.621237 3.836837 2.893802 6 7 8 9 10 6 C 0.000000 7 H 1.092063 0.000000 8 C 1.528448 2.131191 0.000000 9 H 2.100421 2.374013 1.090254 0.000000 10 H 2.136911 2.406029 1.090634 1.745472 0.000000 11 C 2.606150 3.504637 1.525047 2.144902 2.157566 12 H 2.999085 3.938459 2.183477 3.060618 2.472294 13 H 3.514269 4.273981 2.153967 2.404545 2.538910 14 H 2.815759 3.806518 2.173498 2.568014 3.068066 15 C 2.543703 2.844808 3.014626 3.996465 2.704034 16 H 2.721551 2.612246 3.129100 3.937640 2.570889 17 H 2.880947 3.387662 2.807789 3.859501 2.391775 18 H 3.476394 3.743335 4.077250 5.071187 3.777840 19 O 2.432537 2.499244 3.835508 4.515854 4.081409 20 O 2.865534 2.405621 4.188425 4.721068 4.214149 21 O 1.421533 2.042829 2.364185 2.526777 3.299718 22 O 2.325381 2.348453 3.559744 3.564045 4.343543 23 H 2.626389 2.752233 4.029069 4.250322 4.757038 11 12 13 14 15 11 C 0.000000 12 H 1.089993 0.000000 13 H 1.089393 1.753290 0.000000 14 H 1.089334 1.766382 1.761195 0.000000 15 C 3.625699 3.201749 4.473027 4.221297 0.000000 16 H 4.084847 3.849934 4.808357 4.786235 1.088144 17 H 3.065274 2.444408 3.783817 3.810951 1.088780 18 H 4.544668 3.966772 5.411216 5.062580 1.089409 19 O 4.632946 4.562525 5.662317 4.727270 2.431708 20 O 5.290359 5.310768 6.221944 5.541092 2.766980 21 O 2.992076 3.581917 3.874984 2.663073 3.789508 22 O 4.395473 4.947878 5.254106 4.067145 4.479699 23 H 4.745575 5.113312 5.707348 4.392927 4.331174 16 17 18 19 20 16 H 0.000000 17 H 1.771469 0.000000 18 H 1.768690 1.766139 0.000000 19 O 2.757124 3.379835 2.600559 0.000000 20 O 2.569119 3.814713 2.966742 1.297979 0.000000 21 O 4.095314 4.096964 4.590683 2.970917 3.607592 22 O 4.627879 5.051388 5.138919 2.909592 3.303366 23 H 4.606487 5.001244 4.808104 2.388291 2.989789 21 22 23 21 O 0.000000 22 O 1.420580 0.000000 23 H 1.889946 0.965093 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 6 0 -0.103293 -0.784926 1.718504 2 1 0 0.900214 -1.174087 1.864974 3 1 0 -0.159702 0.187740 2.202501 4 1 0 -0.809276 -1.462709 2.196892 5 6 0 -0.421538 -0.680633 0.238821 6 6 0 0.378210 0.403188 -0.516858 7 1 0 -0.201953 0.652163 -1.407938 8 6 0 1.784120 0.013453 -0.972575 9 1 0 2.158644 0.874483 -1.526662 10 1 0 1.695048 -0.799999 -1.693577 11 6 0 2.790398 -0.357211 0.111759 12 1 0 2.578597 -1.330869 0.553590 13 1 0 3.791232 -0.409665 -0.315276 14 1 0 2.805811 0.384272 0.909639 15 6 0 -0.377306 -2.025110 -0.462217 16 1 0 -0.609860 -1.925580 -1.520550 17 1 0 0.613766 -2.463722 -0.358120 18 1 0 -1.101111 -2.701479 -0.008956 19 8 0 -1.838008 -0.222777 0.266584 20 8 0 -2.398884 -0.188068 -0.903443 21 8 0 0.519403 1.585239 0.260045 22 8 0 -0.621270 2.414087 0.087064 23 1 0 -1.254881 2.049034 0.716887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5682956 1.1790857 0.8960479 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 622.2616372101 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 = 622.2441419181 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-b052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000102 0.000184 -0.001138 Ang= -0.13 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) = -537.180093853 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 6 0.000045347 -0.000018466 0.000036093 2 1 -0.000041226 0.000050144 0.000041974 3 1 0.000017365 -0.000065343 -0.000001778 4 1 0.000054763 0.000039936 -0.000039194 5 6 -0.000028748 0.000098708 -0.000045891 6 6 -0.000074765 0.000048692 0.000058945 7 1 0.000046376 -0.000032736 0.000058246 8 6 0.000009217 -0.000018806 -0.000000548 9 1 -0.000043878 -0.000050708 0.000033533 10 1 0.000003765 0.000028936 0.000035508 11 6 0.000076861 0.000005083 0.000017623 12 1 0.000031877 0.000072747 -0.000022673 13 1 -0.000047292 -0.000016876 0.000040591 14 1 0.000010862 -0.000034498 -0.000043724 15 6 -0.000044451 -0.000024396 -0.000051138 16 1 0.000017089 -0.000029371 0.000057828 17 1 -0.000056694 0.000025899 -0.000014126 18 1 0.000052864 0.000045178 -0.000028648 19 8 -0.000025721 -0.000037526 -0.000203540 20 8 -0.000016291 0.000002402 0.000138857 21 8 -0.000012400 -0.000039889 -0.000076791 22 8 -0.000116733 -0.000135353 0.000148187 23 1 0.000141814 0.000086243 -0.000139334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203540 RMS 0.000062638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216973 RMS 0.000045068 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -3.30D-06 DEPred=-3.82D-06 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 3.5676D-01 7.4660D-02 Trust test= 8.64D-01 RLast= 2.49D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00262 0.00311 0.00334 0.00425 0.00638 Eigenvalues --- 0.00642 0.01082 0.01176 0.03096 0.03874 Eigenvalues --- 0.04249 0.04724 0.05269 0.05490 0.05565 Eigenvalues --- 0.05599 0.05667 0.05723 0.05785 0.06386 Eigenvalues --- 0.07818 0.08394 0.09101 0.12728 0.15584 Eigenvalues --- 0.15651 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16016 0.16061 0.16291 0.16393 0.17119 Eigenvalues --- 0.17802 0.18346 0.21383 0.24408 0.26525 Eigenvalues --- 0.26970 0.27434 0.29171 0.29867 0.30437 Eigenvalues --- 0.33334 0.33917 0.34084 0.34097 0.34167 Eigenvalues --- 0.34221 0.34232 0.34263 0.34327 0.34395 Eigenvalues --- 0.34455 0.34828 0.35695 0.36778 0.37739 Eigenvalues --- 0.40806 0.52615 0.57730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.65651572D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86586 0.13037 -0.00685 0.00624 0.00438 Iteration 1 RMS(Cart)= 0.00338099 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05270 -0.00005 0.00000 -0.00023 -0.00023 2.05248 R2 2.05582 -0.00006 -0.00001 -0.00016 -0.00017 2.05566 R3 2.05855 -0.00008 0.00001 -0.00027 -0.00026 2.05829 R4 2.86692 0.00005 0.00007 -0.00013 -0.00006 2.86686 R5 2.91858 -0.00010 -0.00006 -0.00012 -0.00018 2.91840 R6 2.86655 0.00000 0.00008 -0.00028 -0.00020 2.86635 R7 2.81359 0.00003 0.00000 -0.00021 -0.00021 2.81338 R8 2.06370 -0.00008 0.00001 -0.00024 -0.00023 2.06347 R9 2.88835 0.00002 0.00002 0.00001 0.00003 2.88838 R10 2.68631 -0.00011 0.00000 -0.00040 -0.00040 2.68591 R11 2.06028 -0.00007 0.00000 -0.00024 -0.00024 2.06004 R12 2.06100 -0.00005 0.00001 -0.00019 -0.00018 2.06082 R13 2.88192 0.00003 0.00007 -0.00019 -0.00012 2.88180 R14 2.05979 -0.00008 0.00001 -0.00030 -0.00029 2.05950 R15 2.05865 -0.00006 0.00000 -0.00019 -0.00020 2.05846 R16 2.05854 -0.00006 0.00001 -0.00023 -0.00021 2.05833 R17 2.05629 -0.00006 0.00001 -0.00022 -0.00021 2.05608 R18 2.05750 -0.00006 0.00000 -0.00022 -0.00022 2.05728 R19 2.05869 -0.00008 0.00000 -0.00022 -0.00022 2.05846 R20 2.45282 -0.00012 -0.00018 0.00018 0.00000 2.45283 R21 2.68451 -0.00005 -0.00024 0.00033 0.00009 2.68460 R22 1.82376 -0.00022 -0.00003 -0.00037 -0.00039 1.82337 A1 1.88413 -0.00005 0.00007 -0.00053 -0.00046 1.88366 A2 1.89293 -0.00002 -0.00006 0.00014 0.00008 1.89301 A3 1.92830 0.00006 0.00006 0.00022 0.00028 1.92858 A4 1.90426 -0.00001 -0.00001 -0.00003 -0.00004 1.90421 A5 1.94076 0.00004 -0.00001 0.00018 0.00017 1.94093 A6 1.91255 -0.00002 -0.00004 0.00001 -0.00003 1.91252 A7 2.00076 -0.00004 0.00006 -0.00033 -0.00027 2.00049 A8 1.96460 0.00004 0.00008 -0.00013 -0.00005 1.96455 A9 1.77473 0.00001 -0.00001 0.00012 0.00011 1.77484 A10 1.96141 -0.00001 0.00001 -0.00014 -0.00013 1.96128 A11 1.86080 0.00005 -0.00016 0.00083 0.00068 1.86148 A12 1.88485 -0.00004 0.00000 -0.00027 -0.00027 1.88458 A13 1.85890 -0.00003 -0.00012 -0.00005 -0.00017 1.85873 A14 2.03002 0.00001 0.00011 -0.00010 0.00001 2.03003 A15 1.94718 0.00004 -0.00022 0.00098 0.00076 1.94794 A16 1.87917 0.00001 0.00006 -0.00033 -0.00027 1.87890 A17 1.88508 0.00001 -0.00003 0.00017 0.00013 1.88521 A18 1.85836 -0.00004 0.00020 -0.00068 -0.00048 1.85789 A19 1.84017 -0.00004 -0.00005 -0.00023 -0.00028 1.83989 A20 1.88827 -0.00004 0.00001 0.00000 0.00001 1.88828 A21 2.04532 0.00010 0.00003 0.00052 0.00055 2.04587 A22 1.85576 0.00002 -0.00002 -0.00004 -0.00006 1.85570 A23 1.90354 -0.00003 -0.00001 -0.00032 -0.00033 1.90320 A24 1.92053 -0.00001 0.00004 0.00001 0.00005 1.92059 A25 1.95747 0.00001 -0.00001 0.00009 0.00008 1.95755 A26 1.91685 0.00003 0.00009 -0.00016 -0.00007 1.91678 A27 1.94409 0.00000 0.00002 0.00001 0.00003 1.94411 A28 1.86963 -0.00003 -0.00002 -0.00013 -0.00015 1.86947 A29 1.89007 -0.00001 -0.00003 0.00011 0.00007 1.89014 A30 1.88272 -0.00001 -0.00005 0.00008 0.00003 1.88275 A31 1.94141 0.00003 0.00007 -0.00009 -0.00002 1.94139 A32 1.91709 0.00000 0.00002 -0.00002 0.00000 1.91708 A33 1.91625 -0.00001 0.00003 -0.00014 -0.00011 1.91615 A34 1.90115 -0.00002 -0.00005 0.00009 0.00003 1.90118 A35 1.89595 -0.00001 -0.00003 0.00006 0.00003 1.89599 A36 1.89113 0.00000 -0.00004 0.00010 0.00007 1.89120 A37 1.98506 0.00018 0.00005 0.00045 0.00050 1.98556 A38 1.91650 -0.00003 0.00001 -0.00004 -0.00003 1.91647 A39 1.79980 0.00001 0.00002 0.00016 0.00018 1.79997 D1 -1.20213 0.00003 -0.00060 0.00344 0.00284 -1.19929 D2 1.06857 0.00001 -0.00046 0.00281 0.00236 1.07092 D3 3.08112 -0.00001 -0.00043 0.00252 0.00209 3.08321 D4 0.88970 0.00002 -0.00048 0.00304 0.00255 0.89225 D5 -3.12279 0.00001 -0.00034 0.00242 0.00207 -3.12071 D6 -1.11023 -0.00002 -0.00032 0.00212 0.00181 -1.10843 D7 2.99634 0.00002 -0.00053 0.00312 0.00259 2.99893 D8 -1.01614 0.00001 -0.00040 0.00250 0.00211 -1.01403 D9 0.99641 -0.00002 -0.00037 0.00221 0.00184 0.99825 D10 -2.74689 -0.00002 -0.00040 -0.00073 -0.00113 -2.74802 D11 1.44226 -0.00002 -0.00046 -0.00021 -0.00066 1.44160 D12 -0.69380 -0.00001 -0.00064 -0.00002 -0.00066 -0.69446 D13 1.26403 -0.00003 -0.00058 -0.00011 -0.00069 1.26334 D14 -0.83000 -0.00003 -0.00063 0.00041 -0.00022 -0.83022 D15 -2.96607 -0.00002 -0.00081 0.00059 -0.00022 -2.96628 D16 -0.79778 0.00000 -0.00048 -0.00023 -0.00071 -0.79850 D17 -2.89181 0.00000 -0.00053 0.00028 -0.00025 -2.89206 D18 1.25531 0.00001 -0.00071 0.00047 -0.00025 1.25506 D19 3.14021 0.00001 -0.00024 0.00064 0.00040 3.14061 D20 -1.03680 0.00001 -0.00025 0.00067 0.00043 -1.03637 D21 1.04109 0.00001 -0.00026 0.00070 0.00044 1.04153 D22 -0.85236 -0.00002 -0.00008 -0.00007 -0.00014 -0.85250 D23 1.25382 -0.00002 -0.00008 -0.00003 -0.00011 1.25371 D24 -2.95148 -0.00002 -0.00010 0.00000 -0.00010 -2.95158 D25 1.19520 0.00001 -0.00026 0.00071 0.00044 1.19564 D26 -2.98181 0.00001 -0.00027 0.00074 0.00047 -2.98134 D27 -0.90392 0.00000 -0.00029 0.00077 0.00048 -0.90344 D28 -3.02302 -0.00001 0.00096 -0.00043 0.00052 -3.02249 D29 1.15892 0.00002 0.00096 -0.00046 0.00049 1.15942 D30 -0.95255 0.00002 0.00104 -0.00062 0.00042 -0.95213 D31 3.08727 -0.00004 -0.00060 -0.00467 -0.00527 3.08200 D32 1.10747 -0.00002 -0.00055 -0.00452 -0.00507 1.10240 D33 -1.07503 -0.00004 -0.00064 -0.00493 -0.00557 -1.08060 D34 1.00418 -0.00001 -0.00056 -0.00430 -0.00486 0.99932 D35 -0.97562 0.00000 -0.00051 -0.00415 -0.00466 -0.98028 D36 3.12506 -0.00002 -0.00060 -0.00456 -0.00515 3.11991 D37 -1.01393 -0.00001 -0.00065 -0.00400 -0.00464 -1.01857 D38 -2.99373 0.00001 -0.00060 -0.00384 -0.00445 -2.99817 D39 1.10696 -0.00002 -0.00069 -0.00425 -0.00494 1.10202 D40 -1.48920 0.00002 -0.00031 0.00314 0.00283 -1.48637 D41 0.54806 0.00001 -0.00060 0.00373 0.00313 0.55119 D42 2.56218 0.00001 -0.00045 0.00310 0.00265 2.56483 D43 1.26995 0.00000 0.00028 -0.00108 -0.00080 1.26915 D44 -2.93641 0.00000 0.00030 -0.00129 -0.00099 -2.93740 D45 -0.85172 0.00000 0.00032 -0.00129 -0.00098 -0.85270 D46 -2.92567 0.00000 0.00022 -0.00128 -0.00106 -2.92673 D47 -0.84885 -0.00001 0.00024 -0.00149 -0.00125 -0.85009 D48 1.23584 0.00000 0.00026 -0.00149 -0.00123 1.23461 D49 -0.89633 -0.00001 0.00021 -0.00150 -0.00129 -0.89762 D50 1.18050 -0.00002 0.00023 -0.00171 -0.00148 1.17902 D51 -3.01800 -0.00001 0.00025 -0.00171 -0.00147 -3.01947 D52 1.46144 0.00000 0.00110 -0.00204 -0.00094 1.46050 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.014706 0.001800 NO RMS Displacement 0.003380 0.001200 NO Predicted change in Energy=-9.450814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116574 -0.843886 1.685325 2 1 0 0.876085 -1.265719 1.813190 3 1 0 -0.142912 0.112890 2.202248 4 1 0 -0.839222 -1.517152 2.144511 5 6 0 -0.438693 -0.680615 0.211856 6 6 0 0.390678 0.402647 -0.511826 7 1 0 -0.185211 0.698125 -1.391246 8 6 0 1.782013 -0.014537 -0.987585 9 1 0 2.177937 0.850706 -1.519539 10 1 0 1.665157 -0.804102 -1.730690 11 6 0 2.783966 -0.444476 0.078628 12 1 0 2.546500 -1.423224 0.495053 13 1 0 3.779827 -0.514592 -0.357144 14 1 0 2.826677 0.273833 0.896315 15 6 0 -0.438907 -2.001583 -0.533626 16 1 0 -0.673051 -1.859743 -1.586655 17 1 0 0.538588 -2.473428 -0.449622 18 1 0 -1.181050 -2.670122 -0.099073 19 8 0 -1.840410 -0.181583 0.262984 20 8 0 -2.406284 -0.091297 -0.901657 21 8 0 0.571971 1.553735 0.301986 22 8 0 -0.545011 2.420798 0.165102 23 1 0 -1.185033 2.053593 0.786822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086124 0.000000 3 H 1.087806 1.757921 0.000000 4 H 1.089202 1.765013 1.773476 0.000000 5 C 1.517079 2.152966 2.163053 2.143682 0.000000 6 C 2.576551 2.902544 2.781164 3.500629 1.544353 7 H 3.442063 3.905310 3.641084 4.223359 2.129580 8 C 3.381848 3.198515 3.727815 4.351867 2.610335 9 H 4.290404 4.157061 4.447742 5.304268 3.491335 10 H 3.852961 3.659892 4.424703 4.668784 2.866168 11 C 3.339781 2.706133 3.658830 4.306507 3.234045 12 H 2.973943 2.133676 3.536537 3.767312 3.089182 13 H 4.411582 3.702196 4.725686 5.347805 4.259958 14 H 3.245698 2.648714 3.248049 4.266666 3.470172 15 C 2.523471 2.788951 3.470391 2.750880 1.516806 16 H 3.470948 3.783072 4.304429 3.750544 2.163310 17 H 2.764533 2.587041 3.766417 3.089069 2.146348 18 H 2.766283 3.140207 3.757521 2.545556 2.146138 19 O 2.330946 3.310263 2.594024 2.515207 1.488777 20 O 3.535766 4.418553 3.846917 3.710510 2.336369 21 O 2.852420 3.213338 2.489596 3.849248 2.453952 22 O 3.626678 4.280902 3.104527 4.417247 3.103586 23 H 3.216255 4.039737 2.618354 3.835770 2.891972 6 7 8 9 10 6 C 0.000000 7 H 1.091941 0.000000 8 C 1.528464 2.130914 0.000000 9 H 2.100128 2.371541 1.090127 0.000000 10 H 2.136860 2.407441 1.090538 1.745256 0.000000 11 C 2.606546 3.504580 1.524981 2.144506 2.157474 12 H 2.999196 3.939605 2.183358 3.060257 2.472652 13 H 3.514483 4.273357 2.153782 2.404424 2.538164 14 H 2.816655 3.805841 2.173375 2.567099 3.067936 15 C 2.543425 2.843994 3.014451 3.994428 2.700743 16 H 2.721247 2.611295 3.129059 3.934357 2.569502 17 H 2.880547 3.386634 2.807428 3.857726 2.386827 18 H 3.476004 3.742525 4.076926 5.069195 3.774268 19 O 2.432983 2.500010 3.835854 4.515542 4.080597 20 O 2.866870 2.407499 4.189881 4.720617 4.215688 21 O 1.421323 2.042652 2.363614 2.528108 3.299428 22 O 2.325226 2.349314 3.560138 3.566181 4.344980 23 H 2.625828 2.753347 4.028529 4.251565 4.756877 11 12 13 14 15 11 C 0.000000 12 H 1.089838 0.000000 13 H 1.089290 1.752983 0.000000 14 H 1.089222 1.766214 1.761042 0.000000 15 C 3.631302 3.210192 4.476607 4.229219 0.000000 16 H 4.089879 3.858699 4.811367 4.792221 1.088031 17 H 3.072038 2.455004 3.788300 3.820253 1.088665 18 H 4.550432 3.975219 5.415091 5.071443 1.089291 19 O 4.635511 4.565140 5.664144 4.731830 2.431296 20 O 5.293807 5.315533 6.224440 5.545260 2.766806 21 O 2.989257 3.577474 3.873341 2.659901 3.789513 22 O 4.393104 4.943967 5.252950 4.063547 4.478497 23 H 4.742873 5.108593 5.705618 4.390143 4.329520 16 17 18 19 20 16 H 0.000000 17 H 1.771305 0.000000 18 H 1.768524 1.765992 0.000000 19 O 2.756830 3.379348 2.599744 0.000000 20 O 2.569187 3.814598 2.965751 1.297981 0.000000 21 O 4.094982 4.096836 4.590740 2.971941 3.609002 22 O 4.626887 5.050299 5.137295 2.908613 3.303473 23 H 4.605401 4.999359 4.806070 2.387455 2.990480 21 22 23 21 O 0.000000 22 O 1.420628 0.000000 23 H 1.889971 0.964885 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 6 0 -0.105491 -0.784271 1.718457 2 1 0 0.897600 -1.174172 1.864920 3 1 0 -0.160690 0.188270 2.202648 4 1 0 -0.811971 -1.461281 2.196895 5 6 0 -0.424011 -0.679558 0.238893 6 6 0 0.379394 0.401091 -0.517258 7 1 0 -0.199598 0.650907 -1.408715 8 6 0 1.784127 0.006466 -0.972449 9 1 0 2.159166 0.863860 -1.531553 10 1 0 1.692845 -0.810559 -1.688977 11 6 0 2.791681 -0.359712 0.112132 12 1 0 2.578755 -1.330043 0.560314 13 1 0 3.791414 -0.417101 -0.316580 14 1 0 2.810389 0.386598 0.905274 15 6 0 -0.384193 -2.024366 -0.461541 16 1 0 -0.616449 -1.924507 -1.519793 17 1 0 0.605340 -2.466123 -0.357292 18 1 0 -1.110156 -2.698016 -0.007969 19 8 0 -1.839069 -0.217733 0.266889 20 8 0 -2.400921 -0.182235 -0.902648 21 8 0 0.524851 1.583444 0.258012 22 8 0 -0.614607 2.414441 0.086943 23 1 0 -1.247714 2.050939 0.717852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5695003 1.1781277 0.8957531 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 622.2489583470 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 = 622.2314705342 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-b052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000333 -0.000111 0.001233 Ang= 0.15 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) = -537.180094238 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 6 0.000005329 0.000015182 0.000014931 2 1 0.000025290 -0.000001880 0.000012812 3 1 -0.000002084 0.000008505 0.000013770 4 1 0.000000098 -0.000008766 0.000015777 5 6 0.000032642 0.000075755 0.000000668 6 6 -0.000038124 0.000013950 0.000026083 7 1 -0.000019162 -0.000004113 -0.000022534 8 6 0.000003366 -0.000000052 -0.000042280 9 1 0.000003488 0.000015967 -0.000012188 10 1 0.000013024 0.000013425 -0.000016214 11 6 0.000000690 -0.000010044 0.000020177 12 1 -0.000001913 -0.000024913 0.000013892 13 1 0.000013071 -0.000005827 0.000001642 14 1 -0.000002110 0.000000702 0.000010695 15 6 -0.000013579 -0.000014373 -0.000024496 16 1 0.000002660 -0.000023231 -0.000018512 17 1 0.000011859 -0.000018481 0.000002361 18 1 0.000002826 -0.000006653 -0.000004580 19 8 -0.000067161 0.000042398 -0.000129878 20 8 0.000064831 -0.000015295 0.000125996 21 8 -0.000095372 -0.000007164 0.000016394 22 8 0.000045949 -0.000046032 -0.000001556 23 1 0.000014380 0.000000943 -0.000002960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129878 RMS 0.000033228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142642 RMS 0.000025399 Search for a local minimum. Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -3.85D-07 DEPred=-9.45D-07 R= 4.07D-01 Trust test= 4.07D-01 RLast= 1.78D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00233 0.00315 0.00405 0.00454 0.00640 Eigenvalues --- 0.00682 0.01078 0.01225 0.03108 0.03900 Eigenvalues --- 0.04254 0.04722 0.05257 0.05525 0.05548 Eigenvalues --- 0.05599 0.05659 0.05727 0.05784 0.06378 Eigenvalues --- 0.07805 0.08481 0.09107 0.12753 0.15580 Eigenvalues --- 0.15687 0.16000 0.16000 0.16002 0.16011 Eigenvalues --- 0.16049 0.16061 0.16278 0.16420 0.17204 Eigenvalues --- 0.17792 0.18816 0.21688 0.24791 0.26416 Eigenvalues --- 0.27020 0.27269 0.29171 0.29879 0.30545 Eigenvalues --- 0.33534 0.33937 0.34094 0.34096 0.34149 Eigenvalues --- 0.34223 0.34237 0.34280 0.34329 0.34396 Eigenvalues --- 0.34456 0.34718 0.36162 0.36997 0.37833 Eigenvalues --- 0.41316 0.51703 0.58731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.47877112D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67274 0.29735 0.01476 0.00538 0.00977 Iteration 1 RMS(Cart)= 0.00172250 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05248 0.00003 0.00007 -0.00004 0.00004 2.05251 R2 2.05566 0.00001 0.00004 -0.00003 0.00002 2.05567 R3 2.05829 0.00001 0.00008 -0.00008 0.00001 2.05830 R4 2.86686 0.00006 0.00004 0.00014 0.00019 2.86705 R5 2.91840 -0.00007 0.00005 -0.00024 -0.00019 2.91821 R6 2.86635 0.00008 0.00008 0.00012 0.00020 2.86655 R7 2.81338 0.00001 0.00009 -0.00007 0.00002 2.81340 R8 2.06347 0.00003 0.00007 -0.00003 0.00004 2.06351 R9 2.88838 0.00004 -0.00002 0.00014 0.00013 2.88850 R10 2.68591 -0.00004 0.00014 -0.00024 -0.00011 2.68581 R11 2.06004 0.00002 0.00007 -0.00005 0.00002 2.06006 R12 2.06082 0.00000 0.00006 -0.00006 -0.00001 2.06081 R13 2.88180 0.00005 0.00006 0.00010 0.00016 2.88196 R14 2.05950 0.00003 0.00009 -0.00006 0.00004 2.05953 R15 2.05846 0.00001 0.00006 -0.00005 0.00001 2.05847 R16 2.05833 0.00001 0.00007 -0.00006 0.00001 2.05834 R17 2.05608 0.00001 0.00007 -0.00005 0.00001 2.05610 R18 2.05728 0.00002 0.00007 -0.00005 0.00002 2.05730 R19 2.05846 0.00000 0.00007 -0.00008 -0.00002 2.05844 R20 2.45283 -0.00014 -0.00007 -0.00011 -0.00018 2.45264 R21 2.68460 -0.00008 -0.00011 -0.00007 -0.00018 2.68442 R22 1.82337 -0.00001 0.00010 -0.00016 -0.00005 1.82332 A1 1.88366 -0.00001 0.00017 -0.00028 -0.00011 1.88355 A2 1.89301 -0.00001 -0.00005 0.00001 -0.00004 1.89298 A3 1.92858 0.00001 -0.00006 0.00017 0.00010 1.92868 A4 1.90421 -0.00001 0.00001 -0.00008 -0.00006 1.90415 A5 1.94093 0.00001 -0.00005 0.00010 0.00004 1.94097 A6 1.91252 0.00002 -0.00001 0.00007 0.00006 1.91258 A7 2.00049 -0.00003 0.00009 -0.00027 -0.00018 2.00031 A8 1.96455 0.00001 0.00001 0.00009 0.00010 1.96465 A9 1.77484 0.00001 -0.00002 0.00009 0.00007 1.77491 A10 1.96128 0.00002 0.00003 0.00000 0.00003 1.96132 A11 1.86148 -0.00001 -0.00022 0.00013 -0.00009 1.86139 A12 1.88458 0.00000 0.00009 -0.00001 0.00007 1.88466 A13 1.85873 0.00002 0.00003 0.00007 0.00010 1.85883 A14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A15 1.94794 -0.00006 -0.00028 -0.00003 -0.00031 1.94763 A16 1.87890 -0.00001 0.00010 0.00000 0.00010 1.87900 A17 1.88521 0.00001 -0.00005 0.00016 0.00011 1.88532 A18 1.85789 0.00004 0.00021 -0.00017 0.00004 1.85793 A19 1.83989 0.00001 0.00009 -0.00010 -0.00001 1.83988 A20 1.88828 0.00003 -0.00001 0.00003 0.00003 1.88831 A21 2.04587 -0.00005 -0.00019 0.00016 -0.00002 2.04585 A22 1.85570 -0.00001 0.00001 -0.00009 -0.00008 1.85562 A23 1.90320 0.00003 0.00012 0.00001 0.00013 1.90333 A24 1.92059 0.00000 -0.00001 -0.00004 -0.00005 1.92054 A25 1.95755 0.00000 -0.00004 0.00005 0.00001 1.95756 A26 1.91678 0.00001 0.00006 0.00002 0.00008 1.91686 A27 1.94411 0.00000 0.00000 0.00004 0.00003 1.94415 A28 1.86947 -0.00001 0.00004 -0.00011 -0.00007 1.86940 A29 1.89014 -0.00001 -0.00004 -0.00001 -0.00005 1.89010 A30 1.88275 0.00000 -0.00002 0.00001 -0.00001 1.88274 A31 1.94139 0.00003 0.00003 0.00016 0.00020 1.94158 A32 1.91708 0.00001 0.00000 0.00004 0.00003 1.91712 A33 1.91615 0.00000 0.00005 -0.00006 -0.00001 1.91614 A34 1.90118 -0.00002 -0.00003 -0.00004 -0.00007 1.90111 A35 1.89599 -0.00002 -0.00002 -0.00005 -0.00007 1.89592 A36 1.89120 -0.00001 -0.00004 -0.00005 -0.00009 1.89111 A37 1.98556 -0.00001 -0.00009 0.00018 0.00009 1.98564 A38 1.91647 -0.00001 0.00004 -0.00011 -0.00007 1.91641 A39 1.79997 -0.00002 -0.00003 -0.00003 -0.00007 1.79991 D1 -1.19929 0.00000 -0.00110 0.00180 0.00070 -1.19859 D2 1.07092 0.00000 -0.00096 0.00163 0.00068 1.07160 D3 3.08321 0.00002 -0.00086 0.00171 0.00084 3.08405 D4 0.89225 -0.00001 -0.00096 0.00162 0.00066 0.89291 D5 -3.12071 0.00000 -0.00082 0.00146 0.00064 -3.12008 D6 -1.10843 0.00001 -0.00073 0.00153 0.00080 -1.10763 D7 2.99893 -0.00001 -0.00099 0.00163 0.00065 2.99958 D8 -1.01403 0.00000 -0.00085 0.00147 0.00062 -1.01341 D9 0.99825 0.00001 -0.00076 0.00154 0.00079 0.99904 D10 -2.74802 0.00001 0.00017 0.00013 0.00030 -2.74772 D11 1.44160 0.00001 0.00002 0.00009 0.00011 1.44170 D12 -0.69446 0.00000 -0.00002 0.00035 0.00032 -0.69414 D13 1.26334 0.00001 0.00004 0.00025 0.00029 1.26364 D14 -0.83022 0.00000 -0.00011 0.00021 0.00010 -0.83012 D15 -2.96628 0.00000 -0.00015 0.00047 0.00032 -2.96597 D16 -0.79850 0.00000 0.00005 0.00019 0.00024 -0.79826 D17 -2.89206 0.00000 -0.00009 0.00014 0.00005 -2.89202 D18 1.25506 -0.00001 -0.00014 0.00040 0.00026 1.25532 D19 3.14061 0.00001 -0.00017 0.00050 0.00033 3.14094 D20 -1.03637 0.00002 -0.00019 0.00057 0.00039 -1.03598 D21 1.04153 0.00001 -0.00020 0.00050 0.00029 1.04183 D22 -0.85250 0.00000 0.00000 0.00020 0.00020 -0.85230 D23 1.25371 0.00000 -0.00002 0.00027 0.00025 1.25396 D24 -2.95158 -0.00001 -0.00003 0.00020 0.00016 -2.95142 D25 1.19564 -0.00001 -0.00020 0.00035 0.00016 1.19580 D26 -2.98134 0.00000 -0.00021 0.00043 0.00021 -2.98112 D27 -0.90344 -0.00001 -0.00023 0.00035 0.00012 -0.90331 D28 -3.02249 -0.00001 0.00046 -0.00031 0.00014 -3.02235 D29 1.15942 0.00002 0.00045 -0.00011 0.00035 1.15976 D30 -0.95213 0.00000 0.00049 -0.00018 0.00032 -0.95181 D31 3.08200 0.00003 0.00169 0.00108 0.00277 3.08477 D32 1.10240 0.00003 0.00164 0.00121 0.00285 1.10524 D33 -1.08060 0.00005 0.00179 0.00111 0.00290 -1.07769 D34 0.99932 0.00001 0.00157 0.00100 0.00257 1.00189 D35 -0.98028 0.00001 0.00152 0.00113 0.00265 -0.97763 D36 3.11991 0.00002 0.00168 0.00103 0.00271 3.12262 D37 -1.01857 -0.00001 0.00148 0.00090 0.00238 -1.01619 D38 -2.99817 -0.00001 0.00143 0.00103 0.00246 -2.99571 D39 1.10202 0.00000 0.00158 0.00093 0.00252 1.10453 D40 -1.48637 0.00000 -0.00127 0.00134 0.00007 -1.48630 D41 0.55119 -0.00001 -0.00142 0.00150 0.00008 0.55127 D42 2.56483 0.00000 -0.00123 0.00149 0.00026 2.56509 D43 1.26915 0.00000 0.00031 -0.00039 -0.00008 1.26906 D44 -2.93740 0.00000 0.00038 -0.00049 -0.00011 -2.93751 D45 -0.85270 0.00000 0.00038 -0.00044 -0.00005 -0.85275 D46 -2.92673 0.00000 0.00039 -0.00040 -0.00002 -2.92675 D47 -0.85009 0.00000 0.00046 -0.00050 -0.00004 -0.85014 D48 1.23461 0.00000 0.00046 -0.00045 0.00001 1.23462 D49 -0.89762 0.00000 0.00047 -0.00053 -0.00006 -0.89769 D50 1.17902 0.00000 0.00053 -0.00062 -0.00009 1.17893 D51 -3.01947 0.00000 0.00054 -0.00058 -0.00003 -3.01950 D52 1.46050 0.00001 0.00050 0.00027 0.00077 1.46127 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.007541 0.001800 NO RMS Displacement 0.001723 0.001200 NO Predicted change in Energy=-2.880134D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116088 -0.842575 1.685466 2 1 0 0.877081 -1.263168 1.813618 3 1 0 -0.143541 0.114345 2.202084 4 1 0 -0.837940 -1.516500 2.144946 5 6 0 -0.438392 -0.680211 0.211835 6 6 0 0.390447 0.403102 -0.512159 7 1 0 -0.185603 0.698262 -1.391609 8 6 0 1.782018 -0.013668 -0.987805 9 1 0 2.178710 0.852578 -1.517572 10 1 0 1.665405 -0.801499 -1.732783 11 6 0 2.782956 -0.446571 0.078283 12 1 0 2.544642 -1.426141 0.492336 13 1 0 3.779155 -0.516297 -0.356793 14 1 0 2.825412 0.269842 0.897650 15 6 0 -0.437952 -2.001578 -0.533161 16 1 0 -0.671896 -1.860461 -1.586340 17 1 0 0.539679 -2.473089 -0.448717 18 1 0 -1.179917 -2.670211 -0.098477 19 8 0 -1.840313 -0.181691 0.262692 20 8 0 -2.406335 -0.092407 -0.901846 21 8 0 0.571246 1.554185 0.301671 22 8 0 -0.546135 2.420595 0.164885 23 1 0 -1.185597 2.053421 0.787155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086143 0.000000 3 H 1.087816 1.757873 0.000000 4 H 1.089204 1.765007 1.773446 0.000000 5 C 1.517178 2.153141 2.163180 2.143813 0.000000 6 C 2.576402 2.902156 2.781302 3.500573 1.544250 7 H 3.442005 3.905123 3.641065 4.223498 2.129583 8 C 3.381756 3.198145 3.728211 4.351645 2.610295 9 H 4.289417 4.155412 4.446761 5.303466 3.491349 10 H 3.854846 3.662179 4.426538 4.670626 2.867440 11 C 3.338310 2.703808 3.659172 4.304269 3.232570 12 H 2.973818 2.133801 3.538738 3.765786 3.087650 13 H 4.410238 3.700072 4.725792 5.345715 4.258863 14 H 3.241998 2.642936 3.246600 4.262266 3.467760 15 C 2.523726 2.789611 3.470645 2.750918 1.516915 16 H 3.471272 3.783623 4.304785 3.750783 2.163550 17 H 2.764659 2.587645 3.766742 3.088686 2.146477 18 H 2.766666 3.141197 3.757713 2.545770 2.146219 19 O 2.331095 3.310467 2.593822 2.515820 1.488788 20 O 3.535840 4.418738 3.846734 3.710909 2.336365 21 O 2.851627 3.212009 2.489102 3.848711 2.453562 22 O 3.625656 4.279483 3.103393 4.416617 3.103032 23 H 3.215215 4.038321 2.616853 3.835205 2.891722 6 7 8 9 10 6 C 0.000000 7 H 1.091964 0.000000 8 C 1.528531 2.131064 0.000000 9 H 2.100183 2.372690 1.090138 0.000000 10 H 2.136938 2.406640 1.090536 1.745213 0.000000 11 C 2.606658 3.504792 1.525066 2.144681 2.157511 12 H 2.999282 3.939108 2.183459 3.060425 2.472729 13 H 3.514652 4.273793 2.153919 2.404715 2.538234 14 H 2.816803 3.806634 2.173475 2.567315 3.067991 15 C 2.543456 2.844248 3.014424 3.995271 2.702479 16 H 2.721425 2.611794 3.128991 3.935895 2.570180 17 H 2.880758 3.387115 2.807628 3.858619 2.389623 18 H 3.475979 3.742655 4.076909 5.069937 3.776096 19 O 2.432831 2.499819 3.835786 4.515706 4.081194 20 O 2.866945 2.407629 4.189975 4.721733 4.215725 21 O 1.421267 2.042699 2.363659 2.527022 3.299309 22 O 2.325049 2.349273 3.560144 3.565687 4.344415 23 H 2.625965 2.753808 4.028658 4.251160 4.756982 11 12 13 14 15 11 C 0.000000 12 H 1.089858 0.000000 13 H 1.089296 1.752957 0.000000 14 H 1.089225 1.766202 1.761041 0.000000 15 C 3.628520 3.206031 4.474501 4.225650 0.000000 16 H 4.087304 3.854302 4.809410 4.789526 1.088039 17 H 3.068680 2.449808 3.785723 3.815881 1.088676 18 H 4.547547 3.971034 5.412807 5.067430 1.089281 19 O 4.634521 4.563904 5.663404 4.730332 2.431458 20 O 5.292903 5.313639 6.223910 5.544420 2.766838 21 O 2.990751 3.579524 3.874423 2.661954 3.789311 22 O 4.394426 4.945452 5.254104 4.065712 4.478234 23 H 4.743614 5.109692 5.706210 4.391078 4.329576 16 17 18 19 20 16 H 0.000000 17 H 1.771274 0.000000 18 H 1.768478 1.765938 0.000000 19 O 2.757242 3.379492 2.599865 0.000000 20 O 2.569596 3.814704 2.965565 1.297884 0.000000 21 O 4.095094 4.096708 4.590448 2.971599 3.609114 22 O 4.627099 5.050113 5.136861 2.907981 3.303550 23 H 4.606066 4.999325 4.805942 2.387350 2.991238 21 22 23 21 O 0.000000 22 O 1.420533 0.000000 23 H 1.889822 0.964857 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 6 0 -0.104069 -0.783005 1.718672 2 1 0 0.899946 -1.170461 1.865429 3 1 0 -0.161547 0.189580 2.202529 4 1 0 -0.808959 -1.461462 2.197412 5 6 0 -0.422809 -0.679609 0.238961 6 6 0 0.378825 0.401996 -0.517493 7 1 0 -0.200576 0.650795 -1.408996 8 6 0 1.784263 0.009440 -0.972519 9 1 0 2.159044 0.868363 -1.529467 10 1 0 1.694174 -0.806027 -1.690966 11 6 0 2.791272 -0.358530 0.112081 12 1 0 2.578658 -1.330029 0.557923 13 1 0 3.791412 -0.414328 -0.315905 14 1 0 2.808861 0.385970 0.906953 15 6 0 -0.380719 -2.024743 -0.460948 16 1 0 -0.612828 -1.925897 -1.519335 17 1 0 0.609450 -2.464983 -0.356222 18 1 0 -1.105730 -2.699324 -0.007259 19 8 0 -1.838598 -0.219972 0.266636 20 8 0 -2.400563 -0.186156 -0.902788 21 8 0 0.522365 1.584515 0.257780 22 8 0 -0.618441 2.413509 0.086769 23 1 0 -1.250590 2.049338 0.718209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5694246 1.1783865 0.8959083 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 622.2720425137 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 = 622.2545497861 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-b052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 0.000016 -0.000648 Ang= 0.07 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) = -537.180094596 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 6 -0.000012623 -0.000006918 -0.000003850 2 1 0.000006355 0.000001692 0.000000926 3 1 -0.000006670 0.000003959 0.000000471 4 1 -0.000005223 -0.000008353 0.000007501 5 6 0.000029525 0.000010668 -0.000010972 6 6 -0.000003759 -0.000010701 0.000008296 7 1 -0.000001657 0.000001543 -0.000013103 8 6 0.000003169 -0.000008864 -0.000001598 9 1 0.000001189 0.000010101 -0.000003240 10 1 -0.000002692 -0.000008369 -0.000003186 11 6 -0.000000802 0.000005254 -0.000009864 12 1 -0.000000492 -0.000009662 0.000004346 13 1 0.000006844 0.000001740 -0.000003565 14 1 0.000001729 0.000007456 0.000007121 15 6 -0.000012423 0.000006862 0.000003224 16 1 0.000000873 -0.000002042 -0.000006380 17 1 0.000009869 -0.000004852 -0.000000197 18 1 -0.000004134 -0.000008422 0.000001123 19 8 -0.000040954 0.000008013 -0.000033132 20 8 0.000041114 -0.000010926 0.000050752 21 8 -0.000021259 0.000020859 0.000004663 22 8 0.000024857 0.000001871 -0.000004859 23 1 -0.000012838 -0.000000909 0.000005524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050752 RMS 0.000013245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064354 RMS 0.000009618 Search for a local minimum. Step number 11 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 3 2 4 5 6 7 8 9 10 11 DE= -3.58D-07 DEPred=-2.88D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.39D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00231 0.00311 0.00408 0.00454 0.00639 Eigenvalues --- 0.00701 0.01128 0.01240 0.03106 0.03913 Eigenvalues --- 0.04379 0.04716 0.05264 0.05531 0.05575 Eigenvalues --- 0.05596 0.05667 0.05769 0.05781 0.06380 Eigenvalues --- 0.07817 0.08557 0.09107 0.12760 0.15657 Eigenvalues --- 0.15788 0.15978 0.16000 0.16001 0.16006 Eigenvalues --- 0.16024 0.16059 0.16206 0.16525 0.17292 Eigenvalues --- 0.17840 0.19040 0.22097 0.25371 0.26297 Eigenvalues --- 0.27197 0.27790 0.29179 0.29901 0.31397 Eigenvalues --- 0.33330 0.34026 0.34093 0.34097 0.34215 Eigenvalues --- 0.34221 0.34234 0.34279 0.34333 0.34424 Eigenvalues --- 0.34474 0.35176 0.35775 0.36950 0.37901 Eigenvalues --- 0.41672 0.51672 0.57208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.00616355D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86169 0.07543 0.03864 0.01383 0.01040 Iteration 1 RMS(Cart)= 0.00035408 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05251 0.00001 0.00001 0.00000 0.00002 2.05253 R2 2.05567 0.00000 0.00001 -0.00001 0.00000 2.05568 R3 2.05830 0.00001 0.00002 0.00001 0.00002 2.05832 R4 2.86705 0.00000 0.00001 0.00001 0.00002 2.86707 R5 2.91821 0.00001 0.00004 -0.00006 -0.00003 2.91818 R6 2.86655 0.00001 0.00001 0.00002 0.00003 2.86658 R7 2.81340 0.00000 0.00002 0.00000 0.00002 2.81342 R8 2.06351 0.00001 0.00001 0.00001 0.00002 2.06354 R9 2.88850 0.00001 -0.00002 0.00006 0.00004 2.88854 R10 2.68581 0.00002 0.00004 0.00000 0.00004 2.68584 R11 2.06006 0.00001 0.00002 0.00001 0.00002 2.06008 R12 2.06081 0.00001 0.00001 0.00000 0.00002 2.06083 R13 2.88196 0.00000 0.00001 0.00000 0.00002 2.88197 R14 2.05953 0.00001 0.00002 0.00001 0.00003 2.05956 R15 2.05847 0.00001 0.00001 0.00000 0.00001 2.05849 R16 2.05834 0.00001 0.00002 0.00000 0.00002 2.05836 R17 2.05610 0.00001 0.00001 0.00000 0.00001 2.05611 R18 2.05730 0.00001 0.00001 0.00001 0.00002 2.05732 R19 2.05844 0.00001 0.00002 0.00000 0.00001 2.05846 R20 2.45264 -0.00006 -0.00002 -0.00010 -0.00013 2.45252 R21 2.68442 -0.00001 -0.00005 0.00000 -0.00005 2.68437 R22 1.82332 0.00001 0.00002 -0.00002 0.00000 1.82332 A1 1.88355 0.00000 0.00005 -0.00005 0.00001 1.88356 A2 1.89298 0.00000 -0.00002 0.00001 0.00000 1.89297 A3 1.92868 0.00000 -0.00001 0.00003 0.00002 1.92870 A4 1.90415 0.00000 0.00000 -0.00002 -0.00002 1.90413 A5 1.94097 -0.00001 -0.00002 -0.00002 -0.00003 1.94094 A6 1.91258 0.00000 -0.00002 0.00005 0.00003 1.91261 A7 2.00031 0.00002 0.00004 0.00007 0.00011 2.00042 A8 1.96465 0.00000 -0.00001 0.00001 0.00001 1.96465 A9 1.77491 -0.00001 0.00000 -0.00007 -0.00007 1.77484 A10 1.96132 -0.00001 -0.00001 0.00001 0.00000 1.96131 A11 1.86139 0.00000 -0.00004 0.00001 -0.00003 1.86136 A12 1.88466 0.00000 0.00002 -0.00005 -0.00003 1.88462 A13 1.85883 0.00000 -0.00003 0.00003 0.00000 1.85883 A14 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A15 1.94763 0.00001 -0.00003 0.00005 0.00002 1.94765 A16 1.87900 -0.00001 0.00001 -0.00012 -0.00011 1.87890 A17 1.88532 0.00000 -0.00002 0.00001 -0.00001 1.88531 A18 1.85793 0.00000 0.00005 0.00002 0.00008 1.85800 A19 1.83988 -0.00001 0.00001 -0.00005 -0.00004 1.83984 A20 1.88831 -0.00001 -0.00001 0.00001 -0.00001 1.88830 A21 2.04585 0.00002 -0.00002 0.00006 0.00004 2.04589 A22 1.85562 0.00000 0.00001 0.00000 0.00001 1.85563 A23 1.90333 -0.00001 0.00001 -0.00001 0.00000 1.90333 A24 1.92054 0.00000 0.00001 -0.00002 -0.00001 1.92053 A25 1.95756 0.00000 -0.00001 0.00002 0.00001 1.95757 A26 1.91686 0.00000 0.00002 -0.00003 -0.00001 1.91685 A27 1.94415 0.00000 0.00000 0.00001 0.00001 1.94415 A28 1.86940 0.00000 0.00001 -0.00002 -0.00001 1.86939 A29 1.89010 0.00000 -0.00001 0.00001 0.00000 1.89010 A30 1.88274 0.00000 -0.00001 0.00001 -0.00001 1.88273 A31 1.94158 0.00000 -0.00001 0.00005 0.00004 1.94162 A32 1.91712 0.00000 0.00000 -0.00001 -0.00001 1.91710 A33 1.91614 0.00001 0.00002 0.00002 0.00004 1.91617 A34 1.90111 0.00000 -0.00001 -0.00002 -0.00003 1.90108 A35 1.89592 0.00000 0.00000 -0.00001 -0.00001 1.89591 A36 1.89111 0.00000 0.00000 -0.00002 -0.00002 1.89109 A37 1.98564 -0.00004 0.00000 -0.00013 -0.00013 1.98552 A38 1.91641 0.00002 0.00002 0.00005 0.00007 1.91648 A39 1.79991 0.00001 0.00001 0.00003 0.00004 1.79995 D1 -1.19859 0.00000 -0.00038 0.00088 0.00050 -1.19809 D2 1.07160 0.00000 -0.00036 0.00097 0.00061 1.07221 D3 3.08405 0.00000 -0.00034 0.00088 0.00053 3.08458 D4 0.89291 0.00000 -0.00033 0.00082 0.00050 0.89341 D5 -3.12008 0.00000 -0.00031 0.00092 0.00061 -3.11947 D6 -1.10763 0.00000 -0.00029 0.00083 0.00053 -1.10709 D7 2.99958 0.00000 -0.00034 0.00082 0.00048 3.00006 D8 -1.01341 0.00000 -0.00032 0.00091 0.00059 -1.01283 D9 0.99904 0.00000 -0.00031 0.00082 0.00051 0.99955 D10 -2.74772 0.00000 0.00001 -0.00010 -0.00009 -2.74781 D11 1.44170 0.00001 0.00001 0.00004 0.00005 1.44175 D12 -0.69414 0.00000 -0.00004 -0.00004 -0.00009 -0.69423 D13 1.26364 0.00000 -0.00001 -0.00019 -0.00020 1.26344 D14 -0.83012 0.00000 -0.00001 -0.00005 -0.00007 -0.83019 D15 -2.96597 0.00000 -0.00006 -0.00013 -0.00020 -2.96617 D16 -0.79826 0.00000 0.00000 -0.00014 -0.00014 -0.79839 D17 -2.89202 0.00001 0.00000 0.00000 0.00000 -2.89202 D18 1.25532 0.00000 -0.00005 -0.00008 -0.00013 1.25519 D19 3.14094 -0.00001 -0.00011 0.00009 -0.00001 3.14093 D20 -1.03598 -0.00001 -0.00012 0.00008 -0.00004 -1.03602 D21 1.04183 -0.00001 -0.00011 0.00007 -0.00005 1.04178 D22 -0.85230 0.00001 -0.00006 0.00021 0.00015 -0.85215 D23 1.25396 0.00000 -0.00007 0.00020 0.00013 1.25409 D24 -2.95142 0.00001 -0.00007 0.00018 0.00012 -2.95130 D25 1.19580 0.00000 -0.00011 0.00020 0.00009 1.19589 D26 -2.98112 0.00000 -0.00012 0.00019 0.00007 -2.98106 D27 -0.90331 0.00000 -0.00011 0.00017 0.00006 -0.90326 D28 -3.02235 0.00001 -0.00004 0.00014 0.00010 -3.02225 D29 1.15976 -0.00001 -0.00007 0.00010 0.00002 1.15979 D30 -0.95181 0.00000 -0.00004 0.00010 0.00006 -0.95175 D31 3.08477 -0.00001 -0.00017 0.00004 -0.00012 3.08464 D32 1.10524 0.00000 -0.00018 0.00006 -0.00011 1.10513 D33 -1.07769 -0.00001 -0.00016 0.00003 -0.00013 -1.07782 D34 1.00189 0.00000 -0.00015 0.00010 -0.00005 1.00184 D35 -0.97763 0.00000 -0.00015 0.00012 -0.00004 -0.97767 D36 3.12262 0.00000 -0.00014 0.00009 -0.00005 3.12257 D37 -1.01619 0.00000 -0.00016 0.00013 -0.00003 -1.01622 D38 -2.99571 0.00000 -0.00017 0.00015 -0.00002 -2.99573 D39 1.10453 0.00000 -0.00016 0.00013 -0.00003 1.10450 D40 -1.48630 -0.00001 -0.00035 -0.00038 -0.00073 -1.48703 D41 0.55127 0.00000 -0.00041 -0.00031 -0.00072 0.55055 D42 2.56509 -0.00001 -0.00038 -0.00043 -0.00081 2.56428 D43 1.26906 0.00000 0.00012 -0.00014 -0.00002 1.26905 D44 -2.93751 0.00000 0.00014 -0.00017 -0.00002 -2.93753 D45 -0.85275 0.00000 0.00014 -0.00017 -0.00003 -0.85278 D46 -2.92675 0.00000 0.00013 -0.00017 -0.00004 -2.92679 D47 -0.85014 0.00000 0.00015 -0.00020 -0.00005 -0.85018 D48 1.23462 0.00000 0.00015 -0.00020 -0.00005 1.23457 D49 -0.89769 0.00000 0.00015 -0.00018 -0.00003 -0.89772 D50 1.17893 0.00000 0.00017 -0.00021 -0.00004 1.17889 D51 -3.01950 0.00000 0.00017 -0.00022 -0.00005 -3.01955 D52 1.46127 0.00000 -0.00004 0.00018 0.00014 1.46141 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001613 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-3.196126D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0861 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5172 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5443 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5169 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4888 -DE/DX = 0.0 ! ! R8 R(6,7) 1.092 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5285 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4213 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0901 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0905 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5251 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,16) 1.088 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0887 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2979 -DE/DX = -0.0001 ! ! R21 R(21,22) 1.4205 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9649 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9196 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4595 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5053 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0997 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.2096 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.5827 -DE/DX = 0.0 ! ! A7 A(1,5,6) 114.6094 -DE/DX = 0.0 ! ! A8 A(1,5,15) 112.5659 -DE/DX = 0.0 ! ! A9 A(1,5,19) 101.6947 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.3751 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.6499 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.9829 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.5032 -DE/DX = 0.0 ! ! A14 A(5,6,8) 116.3114 -DE/DX = 0.0 ! ! A15 A(5,6,21) 111.5907 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6589 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.0206 -DE/DX = 0.0 ! ! A18 A(8,6,21) 106.4513 -DE/DX = 0.0 ! ! A19 A(6,8,9) 105.4172 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.192 -DE/DX = 0.0 ! ! A21 A(6,8,11) 117.2185 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.3193 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.0528 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.0386 -DE/DX = 0.0 ! ! A25 A(8,11,12) 112.16 -DE/DX = 0.0 ! ! A26 A(8,11,13) 109.8279 -DE/DX = 0.0 ! ! A27 A(8,11,14) 111.3913 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.1087 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.2945 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.8731 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.2446 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.8427 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.7865 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.9254 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6282 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3528 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.769 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.8022 -DE/DX = 0.0 ! ! A39 A(21,22,23) 103.1271 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -68.6743 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 61.3982 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 176.7031 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 51.1603 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -178.7673 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -63.4623 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 171.8633 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -58.0643 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 57.2407 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -157.4328 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 82.6035 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) -39.7714 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 72.4011 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -47.5626 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -169.9375 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -45.7367 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -165.7004 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 71.9247 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 179.9626 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -59.3574 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 59.6923 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -48.8333 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 71.8467 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -169.1037 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 68.5142 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -170.8058 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -51.7561 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -173.1679 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 66.4496 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -54.535 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 176.744 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) 63.3258 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) -61.7473 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) 57.4042 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) -56.0141 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 178.9129 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) -58.2235 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) -171.6417 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) 63.2852 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -85.1587 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 31.5853 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 146.969 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 72.712 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -168.3069 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) -48.859 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) -167.6904 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) -48.7093 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) 70.7386 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -51.4336 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 67.5475 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) -173.0046 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) 83.7245 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116088 -0.842575 1.685466 2 1 0 0.877081 -1.263168 1.813618 3 1 0 -0.143541 0.114345 2.202084 4 1 0 -0.837940 -1.516500 2.144946 5 6 0 -0.438392 -0.680211 0.211835 6 6 0 0.390447 0.403102 -0.512159 7 1 0 -0.185603 0.698262 -1.391609 8 6 0 1.782018 -0.013668 -0.987805 9 1 0 2.178710 0.852578 -1.517572 10 1 0 1.665405 -0.801499 -1.732783 11 6 0 2.782956 -0.446571 0.078283 12 1 0 2.544642 -1.426141 0.492336 13 1 0 3.779155 -0.516297 -0.356793 14 1 0 2.825412 0.269842 0.897650 15 6 0 -0.437952 -2.001578 -0.533161 16 1 0 -0.671896 -1.860461 -1.586340 17 1 0 0.539679 -2.473089 -0.448717 18 1 0 -1.179917 -2.670211 -0.098477 19 8 0 -1.840313 -0.181691 0.262692 20 8 0 -2.406335 -0.092407 -0.901846 21 8 0 0.571246 1.554185 0.301671 22 8 0 -0.546135 2.420595 0.164885 23 1 0 -1.185597 2.053421 0.787155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086143 0.000000 3 H 1.087816 1.757873 0.000000 4 H 1.089204 1.765007 1.773446 0.000000 5 C 1.517178 2.153141 2.163180 2.143813 0.000000 6 C 2.576402 2.902156 2.781302 3.500573 1.544250 7 H 3.442005 3.905123 3.641065 4.223498 2.129583 8 C 3.381756 3.198145 3.728211 4.351645 2.610295 9 H 4.289417 4.155412 4.446761 5.303466 3.491349 10 H 3.854846 3.662179 4.426538 4.670626 2.867440 11 C 3.338310 2.703808 3.659172 4.304269 3.232570 12 H 2.973818 2.133801 3.538738 3.765786 3.087650 13 H 4.410238 3.700072 4.725792 5.345715 4.258863 14 H 3.241998 2.642936 3.246600 4.262266 3.467760 15 C 2.523726 2.789611 3.470645 2.750918 1.516915 16 H 3.471272 3.783623 4.304785 3.750783 2.163550 17 H 2.764659 2.587645 3.766742 3.088686 2.146477 18 H 2.766666 3.141197 3.757713 2.545770 2.146219 19 O 2.331095 3.310467 2.593822 2.515820 1.488788 20 O 3.535840 4.418738 3.846734 3.710909 2.336365 21 O 2.851627 3.212009 2.489102 3.848711 2.453562 22 O 3.625656 4.279483 3.103393 4.416617 3.103032 23 H 3.215215 4.038321 2.616853 3.835205 2.891722 6 7 8 9 10 6 C 0.000000 7 H 1.091964 0.000000 8 C 1.528531 2.131064 0.000000 9 H 2.100183 2.372690 1.090138 0.000000 10 H 2.136938 2.406640 1.090536 1.745213 0.000000 11 C 2.606658 3.504792 1.525066 2.144681 2.157511 12 H 2.999282 3.939108 2.183459 3.060425 2.472729 13 H 3.514652 4.273793 2.153919 2.404715 2.538234 14 H 2.816803 3.806634 2.173475 2.567315 3.067991 15 C 2.543456 2.844248 3.014424 3.995271 2.702479 16 H 2.721425 2.611794 3.128991 3.935895 2.570180 17 H 2.880758 3.387115 2.807628 3.858619 2.389623 18 H 3.475979 3.742655 4.076909 5.069937 3.776096 19 O 2.432831 2.499819 3.835786 4.515706 4.081194 20 O 2.866945 2.407629 4.189975 4.721733 4.215725 21 O 1.421267 2.042699 2.363659 2.527022 3.299309 22 O 2.325049 2.349273 3.560144 3.565687 4.344415 23 H 2.625965 2.753808 4.028658 4.251160 4.756982 11 12 13 14 15 11 C 0.000000 12 H 1.089858 0.000000 13 H 1.089296 1.752957 0.000000 14 H 1.089225 1.766202 1.761041 0.000000 15 C 3.628520 3.206031 4.474501 4.225650 0.000000 16 H 4.087304 3.854302 4.809410 4.789526 1.088039 17 H 3.068680 2.449808 3.785723 3.815881 1.088676 18 H 4.547547 3.971034 5.412807 5.067430 1.089281 19 O 4.634521 4.563904 5.663404 4.730332 2.431458 20 O 5.292903 5.313639 6.223910 5.544420 2.766838 21 O 2.990751 3.579524 3.874423 2.661954 3.789311 22 O 4.394426 4.945452 5.254104 4.065712 4.478234 23 H 4.743614 5.109692 5.706210 4.391078 4.329576 16 17 18 19 20 16 H 0.000000 17 H 1.771274 0.000000 18 H 1.768478 1.765938 0.000000 19 O 2.757242 3.379492 2.599865 0.000000 20 O 2.569596 3.814704 2.965565 1.297884 0.000000 21 O 4.095094 4.096708 4.590448 2.971599 3.609114 22 O 4.627099 5.050113 5.136861 2.907981 3.303550 23 H 4.606066 4.999325 4.805942 2.387350 2.991238 21 22 23 21 O 0.000000 22 O 1.420533 0.000000 23 H 1.889822 0.964857 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 6 0 -0.104069 -0.783005 1.718672 2 1 0 0.899946 -1.170461 1.865429 3 1 0 -0.161547 0.189580 2.202529 4 1 0 -0.808959 -1.461462 2.197412 5 6 0 -0.422809 -0.679609 0.238961 6 6 0 0.378825 0.401996 -0.517493 7 1 0 -0.200576 0.650795 -1.408996 8 6 0 1.784263 0.009440 -0.972519 9 1 0 2.159044 0.868363 -1.529467 10 1 0 1.694174 -0.806027 -1.690966 11 6 0 2.791272 -0.358530 0.112081 12 1 0 2.578658 -1.330029 0.557923 13 1 0 3.791412 -0.414328 -0.315905 14 1 0 2.808861 0.385970 0.906953 15 6 0 -0.380719 -2.024743 -0.460948 16 1 0 -0.612828 -1.925897 -1.519335 17 1 0 0.609450 -2.464983 -0.356222 18 1 0 -1.105730 -2.699324 -0.007259 19 8 0 -1.838598 -0.219972 0.266636 20 8 0 -2.400563 -0.186156 -0.902788 21 8 0 0.522365 1.584515 0.257780 22 8 0 -0.618441 2.413509 0.086769 23 1 0 -1.250590 2.049338 0.718209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5694246 1.1783865 0.8959083 ********************************************************************** 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 -- -19.37610 -19.32706 -19.31674 -19.31032 -10.37133 Alpha occ. eigenvalues -- -10.35223 -10.30001 -10.29542 -10.29274 -10.28527 Alpha occ. eigenvalues -- -1.31244 -1.24047 -1.03027 -0.99368 -0.89970 Alpha occ. eigenvalues -- -0.86779 -0.81502 -0.79402 -0.72289 -0.67267 Alpha occ. eigenvalues -- -0.63870 -0.62252 -0.61084 -0.58481 -0.56626 Alpha occ. eigenvalues -- -0.55348 -0.53472 -0.53291 -0.50951 -0.50075 Alpha occ. eigenvalues -- -0.49597 -0.48795 -0.46995 -0.45532 -0.44689 Alpha occ. eigenvalues -- -0.43319 -0.43068 -0.39181 -0.38020 -0.36894 Alpha occ. eigenvalues -- -0.35146 Alpha virt. eigenvalues -- 0.02702 0.03341 0.03659 0.04182 0.05310 Alpha virt. eigenvalues -- 0.05381 0.05513 0.05794 0.06248 0.07794 Alpha virt. eigenvalues -- 0.07920 0.08129 0.08250 0.09848 0.10190 Alpha virt. eigenvalues -- 0.10982 0.11303 0.11491 0.11671 0.11851 Alpha virt. eigenvalues -- 0.12044 0.12798 0.13506 0.13778 0.14323 Alpha virt. eigenvalues -- 0.14745 0.14798 0.15042 0.15626 0.16257 Alpha virt. eigenvalues -- 0.16613 0.16767 0.17134 0.17793 0.18450 Alpha virt. eigenvalues -- 0.18707 0.18915 0.19521 0.20519 0.20654 Alpha virt. eigenvalues -- 0.21361 0.21801 0.22049 0.22674 0.22854 Alpha virt. eigenvalues -- 0.23751 0.24214 0.25023 0.25372 0.25624 Alpha virt. eigenvalues -- 0.25933 0.26189 0.26715 0.27099 0.27472 Alpha virt. eigenvalues -- 0.28097 0.28327 0.28996 0.29644 0.29909 Alpha virt. eigenvalues -- 0.30083 0.30280 0.30797 0.31705 0.32005 Alpha virt. eigenvalues -- 0.32459 0.33314 0.33736 0.33989 0.34236 Alpha virt. eigenvalues -- 0.34489 0.35553 0.36155 0.36563 0.36823 Alpha virt. eigenvalues -- 0.36972 0.37989 0.38141 0.38357 0.38744 Alpha virt. eigenvalues -- 0.39327 0.39533 0.40048 0.40229 0.40878 Alpha virt. eigenvalues -- 0.41039 0.41663 0.42078 0.42767 0.43523 Alpha virt. eigenvalues -- 0.43812 0.44644 0.44723 0.45055 0.45434 Alpha virt. eigenvalues -- 0.45873 0.46024 0.46668 0.47376 0.47760 Alpha virt. eigenvalues -- 0.47967 0.48263 0.48570 0.48934 0.49801 Alpha virt. eigenvalues -- 0.50264 0.51343 0.51796 0.52034 0.52358 Alpha virt. eigenvalues -- 0.52930 0.53387 0.53555 0.54039 0.54292 Alpha virt. eigenvalues -- 0.55342 0.55705 0.56398 0.56898 0.57336 Alpha virt. eigenvalues -- 0.58022 0.58642 0.59076 0.59219 0.59872 Alpha virt. eigenvalues -- 0.60271 0.60721 0.61176 0.61683 0.62172 Alpha virt. eigenvalues -- 0.62701 0.63347 0.64026 0.64188 0.64571 Alpha virt. eigenvalues -- 0.65148 0.65572 0.66148 0.66749 0.68087 Alpha virt. eigenvalues -- 0.68699 0.69224 0.69948 0.70370 0.71643 Alpha virt. eigenvalues -- 0.71952 0.72690 0.72981 0.74049 0.74718 Alpha virt. eigenvalues -- 0.75346 0.76338 0.76746 0.77323 0.78065 Alpha virt. eigenvalues -- 0.78609 0.79121 0.79855 0.80316 0.80892 Alpha virt. eigenvalues -- 0.81281 0.82064 0.82444 0.83116 0.83720 Alpha virt. eigenvalues -- 0.83857 0.84297 0.85343 0.85723 0.86421 Alpha virt. eigenvalues -- 0.87021 0.87253 0.87477 0.88197 0.89029 Alpha virt. eigenvalues -- 0.89634 0.90215 0.90495 0.91172 0.91580 Alpha virt. eigenvalues -- 0.92648 0.93257 0.93384 0.93671 0.94757 Alpha virt. eigenvalues -- 0.95004 0.95628 0.95913 0.96978 0.97431 Alpha virt. eigenvalues -- 0.98400 0.99319 1.00076 1.00190 1.00850 Alpha virt. eigenvalues -- 1.01410 1.01732 1.03126 1.03332 1.04185 Alpha virt. eigenvalues -- 1.04567 1.05041 1.05824 1.06428 1.06568 Alpha virt. eigenvalues -- 1.07360 1.07443 1.07714 1.08499 1.09599 Alpha virt. eigenvalues -- 1.09723 1.10087 1.10931 1.11554 1.12372 Alpha virt. eigenvalues -- 1.12980 1.13914 1.14224 1.14773 1.15040 Alpha virt. eigenvalues -- 1.16007 1.17044 1.17504 1.17726 1.18291 Alpha virt. eigenvalues -- 1.18986 1.19729 1.20597 1.21039 1.21718 Alpha virt. eigenvalues -- 1.23382 1.24066 1.24440 1.25547 1.25858 Alpha virt. eigenvalues -- 1.26183 1.27076 1.27805 1.28768 1.29533 Alpha virt. eigenvalues -- 1.30204 1.30937 1.31576 1.32748 1.33520 Alpha virt. eigenvalues -- 1.34420 1.34985 1.35978 1.36443 1.37547 Alpha virt. eigenvalues -- 1.37960 1.38150 1.38860 1.39245 1.39735 Alpha virt. eigenvalues -- 1.40507 1.41155 1.41861 1.42501 1.43499 Alpha virt. eigenvalues -- 1.44087 1.45178 1.45860 1.46637 1.47172 Alpha virt. eigenvalues -- 1.48007 1.48376 1.48499 1.49092 1.50920 Alpha virt. eigenvalues -- 1.51969 1.52218 1.52386 1.52778 1.53781 Alpha virt. eigenvalues -- 1.54727 1.55011 1.55901 1.55991 1.56682 Alpha virt. eigenvalues -- 1.57289 1.57692 1.57974 1.59956 1.60340 Alpha virt. eigenvalues -- 1.61042 1.61549 1.62061 1.62813 1.63159 Alpha virt. eigenvalues -- 1.64241 1.64926 1.65743 1.66149 1.66847 Alpha virt. eigenvalues -- 1.67431 1.67691 1.69523 1.70178 1.70683 Alpha virt. eigenvalues -- 1.71436 1.71964 1.72544 1.72990 1.73237 Alpha virt. eigenvalues -- 1.73654 1.74532 1.74653 1.75811 1.76258 Alpha virt. eigenvalues -- 1.76699 1.77853 1.78127 1.78893 1.79897 Alpha virt. eigenvalues -- 1.80887 1.82250 1.82480 1.83377 1.83577 Alpha virt. eigenvalues -- 1.84581 1.85301 1.86870 1.87527 1.87878 Alpha virt. eigenvalues -- 1.89899 1.90497 1.91015 1.91304 1.92059 Alpha virt. eigenvalues -- 1.92426 1.93682 1.94005 1.95449 1.96571 Alpha virt. eigenvalues -- 1.96810 1.97551 1.98270 1.99050 1.99672 Alpha virt. eigenvalues -- 2.01576 2.02471 2.02673 2.03812 2.04374 Alpha virt. eigenvalues -- 2.04897 2.05396 2.06775 2.07927 2.08870 Alpha virt. eigenvalues -- 2.09978 2.10209 2.11914 2.12216 2.13668 Alpha virt. eigenvalues -- 2.14774 2.15736 2.16865 2.17233 2.17725 Alpha virt. eigenvalues -- 2.18715 2.19603 2.20294 2.20786 2.21819 Alpha virt. eigenvalues -- 2.23816 2.23940 2.25066 2.25356 2.26309 Alpha virt. eigenvalues -- 2.27699 2.28001 2.28119 2.29070 2.30778 Alpha virt. eigenvalues -- 2.32046 2.32572 2.33748 2.33937 2.35637 Alpha virt. eigenvalues -- 2.36256 2.37589 2.38088 2.38564 2.40540 Alpha virt. eigenvalues -- 2.42148 2.42635 2.43095 2.44911 2.45244 Alpha virt. eigenvalues -- 2.47217 2.48768 2.49203 2.50913 2.52308 Alpha virt. eigenvalues -- 2.52722 2.54082 2.55695 2.56994 2.57597 Alpha virt. eigenvalues -- 2.59343 2.59771 2.62201 2.62780 2.64661 Alpha virt. eigenvalues -- 2.67761 2.68633 2.70243 2.70818 2.72927 Alpha virt. eigenvalues -- 2.73653 2.76599 2.79389 2.80036 2.81219 Alpha virt. eigenvalues -- 2.82223 2.84479 2.85382 2.87869 2.89800 Alpha virt. eigenvalues -- 2.91469 2.92041 2.93502 2.97040 2.97639 Alpha virt. eigenvalues -- 2.99663 3.00808 3.02740 3.03616 3.08081 Alpha virt. eigenvalues -- 3.09249 3.11481 3.12931 3.15003 3.17085 Alpha virt. eigenvalues -- 3.20211 3.21078 3.22783 3.23548 3.24702 Alpha virt. eigenvalues -- 3.26422 3.28651 3.29254 3.30439 3.32876 Alpha virt. eigenvalues -- 3.35110 3.35727 3.37595 3.38954 3.40731 Alpha virt. eigenvalues -- 3.41320 3.42393 3.44091 3.45360 3.46595 Alpha virt. eigenvalues -- 3.46968 3.48101 3.48775 3.50513 3.50664 Alpha virt. eigenvalues -- 3.51683 3.52472 3.54172 3.55717 3.57110 Alpha virt. eigenvalues -- 3.57747 3.58492 3.59957 3.61311 3.62036 Alpha virt. eigenvalues -- 3.62972 3.63320 3.65599 3.66188 3.66725 Alpha virt. eigenvalues -- 3.67833 3.68428 3.70085 3.70747 3.71067 Alpha virt. eigenvalues -- 3.73261 3.73978 3.75344 3.76129 3.77063 Alpha virt. eigenvalues -- 3.78031 3.79642 3.80186 3.81953 3.82008 Alpha virt. eigenvalues -- 3.82416 3.82958 3.84352 3.85477 3.86458 Alpha virt. eigenvalues -- 3.87233 3.88222 3.89853 3.91078 3.92532 Alpha virt. eigenvalues -- 3.94712 3.96034 3.96137 3.96842 3.98482 Alpha virt. eigenvalues -- 3.99525 4.01207 4.02995 4.03677 4.04336 Alpha virt. eigenvalues -- 4.06297 4.06941 4.08535 4.08766 4.08988 Alpha virt. eigenvalues -- 4.10402 4.12585 4.12756 4.13777 4.14424 Alpha virt. eigenvalues -- 4.15501 4.16463 4.17555 4.19999 4.20510 Alpha virt. eigenvalues -- 4.21618 4.22678 4.24345 4.25203 4.26836 Alpha virt. eigenvalues -- 4.27344 4.28580 4.30074 4.31821 4.32544 Alpha virt. eigenvalues -- 4.34004 4.35166 4.37018 4.37605 4.39755 Alpha virt. eigenvalues -- 4.40466 4.43582 4.45024 4.46271 4.47090 Alpha virt. eigenvalues -- 4.48110 4.49219 4.50888 4.52923 4.53258 Alpha virt. eigenvalues -- 4.54701 4.55432 4.57704 4.58262 4.59013 Alpha virt. eigenvalues -- 4.60040 4.62767 4.63048 4.64824 4.65878 Alpha virt. eigenvalues -- 4.67964 4.68345 4.69053 4.70441 4.70946 Alpha virt. eigenvalues -- 4.72237 4.73205 4.75505 4.76353 4.77892 Alpha virt. eigenvalues -- 4.80204 4.82094 4.82510 4.83874 4.85092 Alpha virt. eigenvalues -- 4.85916 4.88649 4.89660 4.91875 4.92754 Alpha virt. eigenvalues -- 4.94776 4.94951 4.95952 4.98702 5.00054 Alpha virt. eigenvalues -- 5.01234 5.01788 5.02487 5.05047 5.06922 Alpha virt. eigenvalues -- 5.08531 5.08842 5.10129 5.13548 5.15159 Alpha virt. eigenvalues -- 5.15605 5.17439 5.18213 5.18308 5.19605 Alpha virt. eigenvalues -- 5.21741 5.22508 5.23934 5.25339 5.27410 Alpha virt. eigenvalues -- 5.27921 5.29714 5.30534 5.30918 5.32275 Alpha virt. eigenvalues -- 5.34049 5.36252 5.37077 5.38847 5.41609 Alpha virt. eigenvalues -- 5.42063 5.44686 5.45303 5.46232 5.48397 Alpha virt. eigenvalues -- 5.49845 5.51555 5.53904 5.57519 5.58590 Alpha virt. eigenvalues -- 5.58803 5.60825 5.61981 5.69337 5.70547 Alpha virt. eigenvalues -- 5.72948 5.73289 5.78482 5.83595 5.87682 Alpha virt. eigenvalues -- 5.88020 5.90648 5.91155 5.92805 5.96123 Alpha virt. eigenvalues -- 5.98055 6.00276 6.01058 6.01706 6.03358 Alpha virt. eigenvalues -- 6.07197 6.07823 6.08218 6.12261 6.14916 Alpha virt. eigenvalues -- 6.16707 6.18247 6.27622 6.29416 6.31248 Alpha virt. eigenvalues -- 6.34829 6.37232 6.38689 6.44760 6.48722 Alpha virt. eigenvalues -- 6.52712 6.54606 6.54912 6.55160 6.58523 Alpha virt. eigenvalues -- 6.63074 6.65359 6.66247 6.67655 6.68923 Alpha virt. eigenvalues -- 6.70079 6.73575 6.74128 6.75852 6.78101 Alpha virt. eigenvalues -- 6.80109 6.80442 6.82671 6.86139 6.86587 Alpha virt. eigenvalues -- 6.93183 6.95376 6.96900 7.01284 7.03645 Alpha virt. eigenvalues -- 7.06231 7.07159 7.11298 7.14716 7.16731 Alpha virt. eigenvalues -- 7.17482 7.24596 7.25777 7.28457 7.31415 Alpha virt. eigenvalues -- 7.35403 7.41474 7.46736 7.49527 7.51548 Alpha virt. eigenvalues -- 7.68761 7.79750 7.84246 7.90687 8.02887 Alpha virt. eigenvalues -- 8.23453 8.39507 8.43404 13.86037 15.78532 Alpha virt. eigenvalues -- 15.93210 16.26528 17.50857 17.93311 18.18076 Alpha virt. eigenvalues -- 18.21484 18.82193 19.78609 Beta occ. eigenvalues -- -19.36737 -19.31670 -19.31025 -19.31018 -10.37166 Beta occ. eigenvalues -- -10.35199 -10.30002 -10.29525 -10.29273 -10.28526 Beta occ. eigenvalues -- -1.28424 -1.24003 -1.02831 -0.97189 -0.89229 Beta occ. eigenvalues -- -0.85686 -0.81385 -0.79266 -0.71982 -0.66668 Beta occ. eigenvalues -- -0.63417 -0.61790 -0.59041 -0.57460 -0.55201 Beta occ. eigenvalues -- -0.54037 -0.53185 -0.51490 -0.50872 -0.49621 Beta occ. eigenvalues -- -0.49339 -0.48052 -0.46434 -0.45303 -0.44652 Beta occ. eigenvalues -- -0.43033 -0.42937 -0.38114 -0.36839 -0.34827 Beta virt. eigenvalues -- -0.03687 0.02711 0.03345 0.03681 0.04187 Beta virt. eigenvalues -- 0.05329 0.05391 0.05522 0.05818 0.06274 Beta virt. eigenvalues -- 0.07803 0.07959 0.08140 0.08288 0.09870 Beta virt. eigenvalues -- 0.10228 0.11019 0.11322 0.11541 0.11688 Beta virt. eigenvalues -- 0.11856 0.12052 0.12886 0.13566 0.13807 Beta virt. eigenvalues -- 0.14419 0.14755 0.14856 0.15074 0.15648 Beta virt. eigenvalues -- 0.16279 0.16759 0.16852 0.17177 0.17854 Beta virt. eigenvalues -- 0.18524 0.18801 0.18979 0.19603 0.20561 Beta virt. eigenvalues -- 0.20705 0.21557 0.21848 0.22153 0.22726 Beta virt. eigenvalues -- 0.23319 0.24058 0.24241 0.25054 0.25468 Beta virt. eigenvalues -- 0.25698 0.25988 0.26277 0.26770 0.27237 Beta virt. eigenvalues -- 0.27657 0.28169 0.28419 0.29150 0.29822 Beta virt. eigenvalues -- 0.29935 0.30114 0.30328 0.30937 0.31839 Beta virt. eigenvalues -- 0.32052 0.32544 0.33319 0.33778 0.34080 Beta virt. eigenvalues -- 0.34279 0.34542 0.35584 0.36154 0.36578 Beta virt. eigenvalues -- 0.36861 0.37013 0.38014 0.38173 0.38388 Beta virt. eigenvalues -- 0.38778 0.39338 0.39573 0.40072 0.40220 Beta virt. eigenvalues -- 0.40930 0.41051 0.41683 0.42109 0.42787 Beta virt. eigenvalues -- 0.43542 0.43807 0.44668 0.44741 0.45093 Beta virt. eigenvalues -- 0.45534 0.45891 0.46096 0.46706 0.47405 Beta virt. eigenvalues -- 0.47789 0.47985 0.48283 0.48569 0.48947 Beta virt. eigenvalues -- 0.49822 0.50264 0.51398 0.51831 0.52084 Beta virt. eigenvalues -- 0.52389 0.52940 0.53407 0.53563 0.54075 Beta virt. eigenvalues -- 0.54303 0.55364 0.55702 0.56407 0.56948 Beta virt. eigenvalues -- 0.57378 0.58047 0.58671 0.59099 0.59241 Beta virt. eigenvalues -- 0.59888 0.60354 0.60752 0.61178 0.61689 Beta virt. eigenvalues -- 0.62185 0.62721 0.63378 0.64078 0.64233 Beta virt. eigenvalues -- 0.64640 0.65163 0.65615 0.66266 0.66762 Beta virt. eigenvalues -- 0.68119 0.68764 0.69276 0.69992 0.70390 Beta virt. eigenvalues -- 0.71812 0.72003 0.72710 0.73111 0.74073 Beta virt. eigenvalues -- 0.74767 0.75370 0.76366 0.76789 0.77380 Beta virt. eigenvalues -- 0.78141 0.78616 0.79184 0.80055 0.80508 Beta virt. eigenvalues -- 0.81010 0.81403 0.82128 0.82509 0.83144 Beta virt. eigenvalues -- 0.83757 0.83904 0.84368 0.85373 0.85790 Beta virt. eigenvalues -- 0.86462 0.87067 0.87336 0.87550 0.88274 Beta virt. eigenvalues -- 0.89095 0.89668 0.90303 0.90622 0.91244 Beta virt. eigenvalues -- 0.91627 0.92656 0.93359 0.93456 0.93695 Beta virt. eigenvalues -- 0.94786 0.95102 0.95790 0.95961 0.97057 Beta virt. eigenvalues -- 0.97498 0.98441 0.99436 1.00143 1.00304 Beta virt. eigenvalues -- 1.00923 1.01569 1.01796 1.03170 1.03486 Beta virt. eigenvalues -- 1.04223 1.04627 1.05064 1.05871 1.06480 Beta virt. eigenvalues -- 1.06651 1.07419 1.07509 1.07775 1.08527 Beta virt. eigenvalues -- 1.09631 1.09870 1.10123 1.10935 1.11642 Beta virt. eigenvalues -- 1.12393 1.13002 1.13942 1.14286 1.14802 Beta virt. eigenvalues -- 1.15111 1.16024 1.17079 1.17527 1.17773 Beta virt. eigenvalues -- 1.18331 1.19034 1.19745 1.20612 1.21083 Beta virt. eigenvalues -- 1.21760 1.23495 1.24078 1.24499 1.25584 Beta virt. eigenvalues -- 1.25920 1.26201 1.27107 1.27819 1.28822 Beta virt. eigenvalues -- 1.29630 1.30236 1.31020 1.31630 1.32799 Beta virt. eigenvalues -- 1.33544 1.34452 1.35034 1.36102 1.36507 Beta virt. eigenvalues -- 1.37567 1.38057 1.38209 1.38894 1.39275 Beta virt. eigenvalues -- 1.39846 1.40671 1.41182 1.41909 1.42591 Beta virt. eigenvalues -- 1.43607 1.44170 1.45317 1.45879 1.46712 Beta virt. eigenvalues -- 1.47282 1.48059 1.48399 1.48697 1.49169 Beta virt. eigenvalues -- 1.50952 1.52044 1.52277 1.52469 1.52851 Beta virt. eigenvalues -- 1.53881 1.54769 1.55116 1.55973 1.56030 Beta virt. eigenvalues -- 1.56725 1.57345 1.57843 1.58041 1.60161 Beta virt. eigenvalues -- 1.60385 1.61075 1.61620 1.62264 1.62846 Beta virt. eigenvalues -- 1.63198 1.64274 1.64966 1.65794 1.66210 Beta virt. eigenvalues -- 1.66875 1.67481 1.67744 1.69576 1.70273 Beta virt. eigenvalues -- 1.70699 1.71486 1.72073 1.72724 1.73030 Beta virt. eigenvalues -- 1.73267 1.73700 1.74544 1.74715 1.75850 Beta virt. eigenvalues -- 1.76316 1.77033 1.77906 1.78144 1.78932 Beta virt. eigenvalues -- 1.79938 1.80992 1.82383 1.82576 1.83509 Beta virt. eigenvalues -- 1.83625 1.84638 1.85341 1.86957 1.87642 Beta virt. eigenvalues -- 1.87930 1.89956 1.90558 1.91059 1.91438 Beta virt. eigenvalues -- 1.92201 1.92454 1.93752 1.94085 1.95626 Beta virt. eigenvalues -- 1.96754 1.96923 1.97642 1.98374 1.99104 Beta virt. eigenvalues -- 1.99717 2.01765 2.02505 2.02733 2.03910 Beta virt. eigenvalues -- 2.04767 2.04969 2.05533 2.07080 2.08090 Beta virt. eigenvalues -- 2.08964 2.10110 2.10461 2.12277 2.12679 Beta virt. eigenvalues -- 2.13743 2.14919 2.15966 2.17116 2.17347 Beta virt. eigenvalues -- 2.18022 2.18879 2.19681 2.20470 2.20920 Beta virt. eigenvalues -- 2.22122 2.24119 2.24297 2.25176 2.25596 Beta virt. eigenvalues -- 2.26821 2.27886 2.28313 2.28394 2.29442 Beta virt. eigenvalues -- 2.31189 2.32377 2.32638 2.33914 2.34470 Beta virt. eigenvalues -- 2.35721 2.36609 2.37730 2.38237 2.38784 Beta virt. eigenvalues -- 2.40831 2.42269 2.42936 2.43358 2.45168 Beta virt. eigenvalues -- 2.45439 2.47657 2.48825 2.49486 2.51098 Beta virt. eigenvalues -- 2.52498 2.52901 2.54301 2.55878 2.57170 Beta virt. eigenvalues -- 2.57758 2.59591 2.60016 2.62617 2.62976 Beta virt. eigenvalues -- 2.65040 2.68137 2.68827 2.70498 2.71188 Beta virt. eigenvalues -- 2.73197 2.73887 2.76693 2.79534 2.80135 Beta virt. eigenvalues -- 2.81331 2.82580 2.84684 2.85760 2.88112 Beta virt. eigenvalues -- 2.90087 2.91726 2.92232 2.93578 2.97273 Beta virt. eigenvalues -- 2.97899 2.99830 3.01010 3.02966 3.03823 Beta virt. eigenvalues -- 3.08251 3.09451 3.11830 3.13146 3.15247 Beta virt. eigenvalues -- 3.17215 3.20333 3.21152 3.23205 3.23620 Beta virt. eigenvalues -- 3.24956 3.26524 3.28699 3.29350 3.30864 Beta virt. eigenvalues -- 3.33054 3.35215 3.36124 3.37721 3.39319 Beta virt. eigenvalues -- 3.40828 3.41539 3.42539 3.44306 3.45471 Beta virt. eigenvalues -- 3.46638 3.47124 3.48177 3.48907 3.50569 Beta virt. eigenvalues -- 3.50884 3.51734 3.52508 3.54335 3.55760 Beta virt. eigenvalues -- 3.57152 3.57819 3.58536 3.60077 3.61372 Beta virt. eigenvalues -- 3.62146 3.63057 3.63421 3.65659 3.66263 Beta virt. eigenvalues -- 3.66779 3.67929 3.68456 3.70118 3.70770 Beta virt. eigenvalues -- 3.71132 3.73298 3.74030 3.75413 3.76221 Beta virt. eigenvalues -- 3.77104 3.78066 3.79679 3.80210 3.82006 Beta virt. eigenvalues -- 3.82064 3.82489 3.83001 3.84384 3.85535 Beta virt. eigenvalues -- 3.86509 3.87271 3.88248 3.89896 3.91106 Beta virt. eigenvalues -- 3.92590 3.94801 3.96062 3.96226 3.96938 Beta virt. eigenvalues -- 3.98603 3.99578 4.01258 4.03035 4.03728 Beta virt. eigenvalues -- 4.04442 4.06373 4.06962 4.08597 4.08814 Beta virt. eigenvalues -- 4.09076 4.10433 4.12647 4.12806 4.13812 Beta virt. eigenvalues -- 4.14577 4.15668 4.16544 4.17606 4.20047 Beta virt. eigenvalues -- 4.20573 4.21661 4.22737 4.24412 4.25271 Beta virt. eigenvalues -- 4.26898 4.27430 4.28633 4.30166 4.31847 Beta virt. eigenvalues -- 4.32645 4.34157 4.35389 4.37108 4.37660 Beta virt. eigenvalues -- 4.39830 4.40504 4.43646 4.45139 4.46300 Beta virt. eigenvalues -- 4.47354 4.48199 4.49343 4.51367 4.53018 Beta virt. eigenvalues -- 4.53430 4.54947 4.55554 4.57850 4.58739 Beta virt. eigenvalues -- 4.59091 4.60435 4.62892 4.63090 4.64953 Beta virt. eigenvalues -- 4.66394 4.68053 4.68566 4.69297 4.70865 Beta virt. eigenvalues -- 4.71210 4.72351 4.73570 4.76211 4.76583 Beta virt. eigenvalues -- 4.77928 4.80375 4.82335 4.82751 4.84005 Beta virt. eigenvalues -- 4.85274 4.86124 4.89050 4.89976 4.92214 Beta virt. eigenvalues -- 4.93042 4.94909 4.95309 4.96145 4.98853 Beta virt. eigenvalues -- 5.00128 5.01255 5.01854 5.02621 5.05090 Beta virt. eigenvalues -- 5.06978 5.08560 5.08870 5.10180 5.13646 Beta virt. eigenvalues -- 5.15331 5.15701 5.17460 5.18272 5.18437 Beta virt. eigenvalues -- 5.19688 5.21919 5.22540 5.24026 5.25480 Beta virt. eigenvalues -- 5.27434 5.27982 5.29784 5.30549 5.31014 Beta virt. eigenvalues -- 5.32320 5.34153 5.36283 5.37188 5.38883 Beta virt. eigenvalues -- 5.41648 5.42084 5.44745 5.45335 5.46252 Beta virt. eigenvalues -- 5.48456 5.49908 5.51634 5.53951 5.57691 Beta virt. eigenvalues -- 5.58666 5.58874 5.60893 5.62024 5.69380 Beta virt. eigenvalues -- 5.70561 5.73009 5.73446 5.78679 5.83777 Beta virt. eigenvalues -- 5.88003 5.88225 5.90788 5.91405 5.92953 Beta virt. eigenvalues -- 5.96877 5.98199 6.00404 6.01156 6.01782 Beta virt. eigenvalues -- 6.03915 6.07454 6.07902 6.10105 6.13002 Beta virt. eigenvalues -- 6.15202 6.17099 6.18404 6.29378 6.31360 Beta virt. eigenvalues -- 6.31974 6.36799 6.39159 6.40241 6.45487 Beta virt. eigenvalues -- 6.49238 6.52927 6.54877 6.55309 6.56897 Beta virt. eigenvalues -- 6.60294 6.63680 6.65954 6.66752 6.68747 Beta virt. eigenvalues -- 6.69798 6.70663 6.74009 6.74952 6.76885 Beta virt. eigenvalues -- 6.78909 6.80622 6.81572 6.83031 6.90430 Beta virt. eigenvalues -- 6.90888 6.93760 6.96527 6.97413 7.01708 Beta virt. eigenvalues -- 7.05912 7.06903 7.08189 7.12862 7.15405 Beta virt. eigenvalues -- 7.17197 7.18669 7.26580 7.27529 7.29918 Beta virt. eigenvalues -- 7.31637 7.37740 7.42273 7.47811 7.50091 Beta virt. eigenvalues -- 7.54012 7.68826 7.79797 7.84680 7.91440 Beta virt. eigenvalues -- 8.04088 8.23478 8.39647 8.44297 13.88814 Beta virt. eigenvalues -- 15.78607 15.93328 16.27625 17.50864 17.93317 Beta virt. eigenvalues -- 18.18109 18.21504 18.82217 19.78637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.286803 0.426883 0.426567 0.566760 -1.046552 -0.168046 2 H 0.426883 0.526857 -0.040116 -0.046226 -0.265584 0.027182 3 H 0.426567 -0.040116 0.415414 0.004284 -0.011133 -0.088180 4 H 0.566760 -0.046226 0.004284 0.521972 -0.115572 -0.015085 5 C -1.046552 -0.265584 -0.011133 -0.115572 8.526484 -0.991519 6 C -0.168046 0.027182 -0.088180 -0.015085 -0.991519 6.960019 7 H 0.072218 0.021799 0.001083 -0.004911 -0.352484 0.485486 8 C -0.151969 -0.036912 -0.004918 -0.005923 0.187871 -0.454222 9 H -0.003473 -0.008719 0.000413 0.000755 -0.034939 -0.200353 10 H -0.005433 0.006314 -0.000755 -0.000251 0.041009 -0.056210 11 C 0.041980 0.036981 0.000086 0.005714 -0.148856 0.075243 12 H -0.037850 -0.026453 -0.001421 0.001518 0.055229 -0.062206 13 H 0.017420 0.010446 0.000884 -0.000531 -0.041251 0.053462 14 H -0.008473 -0.010613 -0.000599 0.001627 -0.004933 -0.041468 15 C -0.226523 -0.038022 0.021262 -0.064222 -0.784893 0.016457 16 H 0.009323 -0.004628 0.003028 0.004835 0.042062 -0.072189 17 H -0.032731 -0.016706 0.001718 -0.001237 -0.030691 -0.008926 18 H -0.011425 0.011376 -0.002509 -0.033961 -0.306603 0.031969 19 O 0.066717 0.009062 0.007003 0.052581 -0.521405 0.186241 20 O 0.014844 0.002469 -0.002769 -0.006439 -0.200345 0.129050 21 O 0.093036 0.026251 0.009465 0.002063 -0.095572 -0.272889 22 O -0.031730 -0.002503 -0.002334 -0.000519 0.065561 -0.143073 23 H 0.014150 -0.002289 -0.000237 0.001240 -0.038787 0.030098 7 8 9 10 11 12 1 C 0.072218 -0.151969 -0.003473 -0.005433 0.041980 -0.037850 2 H 0.021799 -0.036912 -0.008719 0.006314 0.036981 -0.026453 3 H 0.001083 -0.004918 0.000413 -0.000755 0.000086 -0.001421 4 H -0.004911 -0.005923 0.000755 -0.000251 0.005714 0.001518 5 C -0.352484 0.187871 -0.034939 0.041009 -0.148856 0.055229 6 C 0.485486 -0.454222 -0.200353 -0.056210 0.075243 -0.062206 7 H 0.983219 -0.330221 -0.103849 0.029302 0.029886 -0.004523 8 C -0.330221 6.198721 0.572208 0.415167 -0.116543 0.088876 9 H -0.103849 0.572208 0.743753 -0.087798 -0.126287 0.021607 10 H 0.029302 0.415167 -0.087798 0.570378 -0.002487 -0.007349 11 C 0.029886 -0.116543 -0.126287 -0.002487 5.990236 0.233711 12 H -0.004523 0.088876 0.021607 -0.007349 0.233711 0.509735 13 H 0.003386 -0.129028 -0.033844 -0.019639 0.515975 -0.091311 14 H 0.000813 0.068912 0.007211 0.010228 0.346626 0.037051 15 C -0.101227 0.060570 0.025753 -0.012751 -0.024679 0.005309 16 H -0.037584 0.017689 0.003210 -0.007029 -0.002829 -0.000290 17 H -0.010919 0.011085 0.005542 -0.013433 -0.003276 0.009504 18 H 0.009357 0.003072 -0.000189 0.004314 -0.003921 -0.002491 19 O 0.102968 -0.014768 0.000204 -0.005065 0.006419 -0.000091 20 O -0.056751 -0.009607 0.002073 -0.000598 0.002176 -0.000728 21 O -0.158460 0.114159 0.061879 -0.017582 0.011812 0.004412 22 O 0.004653 -0.014330 -0.018018 0.007204 -0.004605 -0.000253 23 H -0.025655 0.014855 0.000293 0.001051 0.000594 -0.000164 13 14 15 16 17 18 1 C 0.017420 -0.008473 -0.226523 0.009323 -0.032731 -0.011425 2 H 0.010446 -0.010613 -0.038022 -0.004628 -0.016706 0.011376 3 H 0.000884 -0.000599 0.021262 0.003028 0.001718 -0.002509 4 H -0.000531 0.001627 -0.064222 0.004835 -0.001237 -0.033961 5 C -0.041251 -0.004933 -0.784893 0.042062 -0.030691 -0.306603 6 C 0.053462 -0.041468 0.016457 -0.072189 -0.008926 0.031969 7 H 0.003386 0.000813 -0.101227 -0.037584 -0.010919 0.009357 8 C -0.129028 0.068912 0.060570 0.017689 0.011085 0.003072 9 H -0.033844 0.007211 0.025753 0.003210 0.005542 -0.000189 10 H -0.019639 0.010228 -0.012751 -0.007029 -0.013433 0.004314 11 C 0.515975 0.346626 -0.024679 -0.002829 -0.003276 -0.003921 12 H -0.091311 0.037051 0.005309 -0.000290 0.009504 -0.002491 13 H 0.585663 -0.062194 -0.001000 -0.001136 -0.002443 0.000567 14 H -0.062194 0.402100 0.002786 0.000109 0.000857 -0.000730 15 C -0.001000 0.002786 7.294464 0.346765 0.377850 0.660054 16 H -0.001136 0.000109 0.346765 0.417511 -0.007900 -0.080155 17 H -0.002443 0.000857 0.377850 -0.007900 0.413273 -0.009546 18 H 0.000567 -0.000730 0.660054 -0.080155 -0.009546 0.638455 19 O 0.001033 0.000134 -0.051784 0.001310 -0.003844 -0.034843 20 O 0.000457 -0.000237 -0.002752 0.027265 -0.001014 -0.003460 21 O -0.004647 0.014705 -0.001934 0.002828 0.000156 -0.000680 22 O -0.002129 0.002027 0.004183 -0.000034 0.000720 0.000227 23 H -0.000224 -0.000217 -0.001794 -0.000223 0.000476 -0.000474 19 20 21 22 23 1 C 0.066717 0.014844 0.093036 -0.031730 0.014150 2 H 0.009062 0.002469 0.026251 -0.002503 -0.002289 3 H 0.007003 -0.002769 0.009465 -0.002334 -0.000237 4 H 0.052581 -0.006439 0.002063 -0.000519 0.001240 5 C -0.521405 -0.200345 -0.095572 0.065561 -0.038787 6 C 0.186241 0.129050 -0.272889 -0.143073 0.030098 7 H 0.102968 -0.056751 -0.158460 0.004653 -0.025655 8 C -0.014768 -0.009607 0.114159 -0.014330 0.014855 9 H 0.000204 0.002073 0.061879 -0.018018 0.000293 10 H -0.005065 -0.000598 -0.017582 0.007204 0.001051 11 C 0.006419 0.002176 0.011812 -0.004605 0.000594 12 H -0.000091 -0.000728 0.004412 -0.000253 -0.000164 13 H 0.001033 0.000457 -0.004647 -0.002129 -0.000224 14 H 0.000134 -0.000237 0.014705 0.002027 -0.000217 15 C -0.051784 -0.002752 -0.001934 0.004183 -0.001794 16 H 0.001310 0.027265 0.002828 -0.000034 -0.000223 17 H -0.003844 -0.001014 0.000156 0.000720 0.000476 18 H -0.034843 -0.003460 -0.000680 0.000227 -0.000474 19 O 8.838565 -0.312627 0.001361 -0.022505 -0.003031 20 O -0.312627 8.847205 0.005285 0.007298 0.006923 21 O 0.001361 0.005285 8.967451 -0.212083 0.020065 22 O -0.022505 0.007298 -0.212083 8.606601 0.184287 23 H -0.003031 0.006923 0.020065 0.184287 0.583482 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013506 -0.006460 0.000508 0.005503 0.006078 -0.012213 2 H -0.006460 -0.006430 0.008819 -0.001135 0.020728 -0.012546 3 H 0.000508 0.008819 0.006238 -0.012004 -0.003186 -0.004240 4 H 0.005503 -0.001135 -0.012004 0.019100 -0.026468 0.009344 5 C 0.006078 0.020728 -0.003186 -0.026468 -0.081701 0.058858 6 C -0.012213 -0.012546 -0.004240 0.009344 0.058858 0.078157 7 H -0.000010 -0.000055 0.002917 -0.001786 0.053126 -0.092136 8 C -0.002729 0.001426 -0.000098 -0.002355 -0.041487 0.014288 9 H -0.001415 -0.000579 -0.000452 0.000148 -0.007257 0.001749 10 H -0.001004 -0.000383 0.000009 -0.000186 -0.003749 -0.004927 11 C 0.000647 -0.000033 0.000068 0.000941 0.008354 -0.001221 12 H -0.000541 -0.000041 -0.000336 -0.000027 -0.003380 0.001977 13 H 0.000183 0.000285 0.000160 0.000068 0.002844 -0.000372 14 H -0.000488 -0.001728 -0.000608 0.000128 -0.001039 -0.004877 15 C -0.001492 -0.001353 -0.000107 0.003041 -0.019984 0.013542 16 H 0.003702 0.000990 -0.000346 0.000658 -0.005634 0.014993 17 H -0.004507 -0.001156 0.000479 -0.001388 0.011850 -0.010555 18 H 0.000886 -0.000704 0.000012 0.001769 -0.006981 0.000720 19 O 0.011169 0.000268 0.000751 0.007764 0.019915 -0.044344 20 O -0.004545 -0.000403 -0.000169 -0.001236 0.008709 0.021806 21 O 0.000520 0.000325 0.002410 -0.001041 0.006534 -0.016138 22 O 0.000138 -0.000158 -0.000579 0.000442 -0.007110 0.007589 23 H 0.000430 -0.000007 0.000083 0.000143 -0.001910 0.001124 7 8 9 10 11 12 1 C -0.000010 -0.002729 -0.001415 -0.001004 0.000647 -0.000541 2 H -0.000055 0.001426 -0.000579 -0.000383 -0.000033 -0.000041 3 H 0.002917 -0.000098 -0.000452 0.000009 0.000068 -0.000336 4 H -0.001786 -0.002355 0.000148 -0.000186 0.000941 -0.000027 5 C 0.053126 -0.041487 -0.007257 -0.003749 0.008354 -0.003380 6 C -0.092136 0.014288 0.001749 -0.004927 -0.001221 0.001977 7 H 0.063881 -0.013420 -0.020824 -0.005474 0.004037 -0.000422 8 C -0.013420 0.027581 0.008802 0.008257 -0.008181 0.000691 9 H -0.020824 0.008802 0.031422 0.002875 -0.011121 0.001419 10 H -0.005474 0.008257 0.002875 0.001800 -0.001030 0.000597 11 C 0.004037 -0.008181 -0.011121 -0.001030 0.012100 -0.001137 12 H -0.000422 0.000691 0.001419 0.000597 -0.001137 0.000241 13 H 0.000817 -0.000952 -0.005282 -0.000792 0.003084 -0.001511 14 H -0.001159 0.005745 0.003699 0.000887 -0.005374 0.001909 15 C 0.003690 -0.001532 0.001545 0.003188 -0.001194 0.000730 16 H -0.001848 -0.004277 0.000859 0.000820 -0.000161 -0.000027 17 H 0.001050 0.003086 -0.000162 -0.001910 -0.000234 -0.000079 18 H -0.000345 0.000403 0.000002 0.000514 0.000110 0.000016 19 O 0.019241 -0.000781 -0.001680 -0.000461 -0.000471 -0.000045 20 O -0.024682 0.004183 0.001298 0.000545 0.000034 0.000038 21 O 0.007124 -0.000416 -0.002836 0.000127 0.000539 0.000094 22 O -0.004867 0.001220 0.000273 0.000182 0.000157 0.000000 23 H -0.000369 -0.000438 0.000074 -0.000018 0.000051 -0.000022 13 14 15 16 17 18 1 C 0.000183 -0.000488 -0.001492 0.003702 -0.004507 0.000886 2 H 0.000285 -0.001728 -0.001353 0.000990 -0.001156 -0.000704 3 H 0.000160 -0.000608 -0.000107 -0.000346 0.000479 0.000012 4 H 0.000068 0.000128 0.003041 0.000658 -0.001388 0.001769 5 C 0.002844 -0.001039 -0.019984 -0.005634 0.011850 -0.006981 6 C -0.000372 -0.004877 0.013542 0.014993 -0.010555 0.000720 7 H 0.000817 -0.001159 0.003690 -0.001848 0.001050 -0.000345 8 C -0.000952 0.005745 -0.001532 -0.004277 0.003086 0.000403 9 H -0.005282 0.003699 0.001545 0.000859 -0.000162 0.000002 10 H -0.000792 0.000887 0.003188 0.000820 -0.001910 0.000514 11 C 0.003084 -0.005374 -0.001194 -0.000161 -0.000234 0.000110 12 H -0.001511 0.001909 0.000730 -0.000027 -0.000079 0.000016 13 H 0.006538 -0.004786 -0.000659 -0.000047 -0.000003 -0.000017 14 H -0.004786 0.006924 0.001148 -0.000032 -0.000162 0.000110 15 C -0.000659 0.001148 0.015144 -0.008467 0.005929 0.002148 16 H -0.000047 -0.000032 -0.008467 -0.003438 0.003784 -0.000377 17 H -0.000003 -0.000162 0.005929 0.003784 -0.003981 -0.001749 18 H -0.000017 0.000110 0.002148 -0.000377 -0.001749 0.001980 19 O -0.000015 0.000001 -0.013186 0.002872 0.000047 -0.002071 20 O -0.000019 -0.000011 -0.000787 -0.007517 0.001411 -0.001358 21 O 0.000080 -0.000119 0.000171 -0.000061 -0.000305 0.000055 22 O -0.000009 0.000168 0.000353 0.000043 -0.000009 0.000082 23 H 0.000011 -0.000014 0.000074 -0.000020 0.000038 -0.000006 19 20 21 22 23 1 C 0.011169 -0.004545 0.000520 0.000138 0.000430 2 H 0.000268 -0.000403 0.000325 -0.000158 -0.000007 3 H 0.000751 -0.000169 0.002410 -0.000579 0.000083 4 H 0.007764 -0.001236 -0.001041 0.000442 0.000143 5 C 0.019915 0.008709 0.006534 -0.007110 -0.001910 6 C -0.044344 0.021806 -0.016138 0.007589 0.001124 7 H 0.019241 -0.024682 0.007124 -0.004867 -0.000369 8 C -0.000781 0.004183 -0.000416 0.001220 -0.000438 9 H -0.001680 0.001298 -0.002836 0.000273 0.000074 10 H -0.000461 0.000545 0.000127 0.000182 -0.000018 11 C -0.000471 0.000034 0.000539 0.000157 0.000051 12 H -0.000045 0.000038 0.000094 0.000000 -0.000022 13 H -0.000015 -0.000019 0.000080 -0.000009 0.000011 14 H 0.000001 -0.000011 -0.000119 0.000168 -0.000014 15 C -0.013186 -0.000787 0.000171 0.000353 0.000074 16 H 0.002872 -0.007517 -0.000061 0.000043 -0.000020 17 H 0.000047 0.001411 -0.000305 -0.000009 0.000038 18 H -0.002071 -0.001358 0.000055 0.000082 -0.000006 19 O 0.459732 -0.177180 0.002648 -0.002958 0.000828 20 O -0.177180 0.889955 -0.002382 0.003847 0.000118 21 O 0.002648 -0.002382 0.004942 -0.001103 -0.000023 22 O -0.002958 0.003847 -0.001103 0.005338 0.000858 23 H 0.000828 0.000118 -0.000023 0.000858 -0.001761 Mulliken charges and spin densities: 1 2 1 C -1.312497 0.007867 2 H 0.393150 -0.000332 3 H 0.263763 0.000328 4 H 0.131525 0.001423 5 C 2.072904 -0.012893 6 C 0.579160 0.020576 7 H 0.442412 -0.011516 8 C -0.484743 -0.000984 9 H 0.172569 0.002558 10 H 0.151413 -0.000134 11 C -0.863956 -0.000036 12 H 0.268174 0.000144 13 H 0.200081 -0.000395 14 H 0.234277 0.000322 15 C -1.503870 0.001943 16 H 0.338063 -0.003532 17 H 0.321485 0.001476 18 H 0.131594 -0.004800 19 O -0.303635 0.282043 20 O -0.447720 0.711655 21 O -0.571081 0.001145 22 O -0.428647 0.003897 23 H 0.215580 -0.000757 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.524059 0.009286 5 C 2.072904 -0.012893 6 C 1.021572 0.009060 8 C -0.160761 0.001441 11 C -0.161424 0.000036 15 C -0.712729 -0.004913 19 O -0.303635 0.282043 20 O -0.447720 0.711655 21 O -0.571081 0.001145 22 O -0.213066 0.003140 Electronic spatial extent (au): = 1484.3353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8974 Y= -2.7437 Z= 0.8033 Tot= 3.4312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7246 YY= -64.5070 ZZ= -59.3717 XY= -1.8402 XZ= -4.0991 YZ= 0.5557 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8568 YY= -1.6392 ZZ= 3.4961 XY= -1.8402 XZ= -4.0991 YZ= 0.5557 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1047 YYY= -6.8414 ZZZ= -0.0790 XYY= -11.3685 XXY= 7.3269 XXZ= 3.9401 XZZ= -4.2587 YZZ= 5.7102 YYZ= 2.4938 XYZ= -3.3170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -941.0401 YYYY= -668.8708 ZZZZ= -332.4222 XXXY= -4.7464 XXXZ= -16.8344 YYYX= -0.7333 YYYZ= 5.9867 ZZZX= 1.8056 ZZZY= 4.7018 XXYY= -243.7666 XXZZ= -209.6727 YYZZ= -154.4226 XXYZ= 3.3298 YYXZ= -7.7873 ZZXY= -0.2927 N-N= 6.222545497861D+02 E-N=-2.502112322889D+03 KE= 5.340838220421D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00081 -0.91496 -0.32648 -0.30520 2 H(1) -0.00049 -2.17107 -0.77469 -0.72419 3 H(1) -0.00009 -0.40982 -0.14623 -0.13670 4 H(1) -0.00009 -0.41199 -0.14701 -0.13742 5 C(13) -0.00933 -10.48818 -3.74244 -3.49848 6 C(13) 0.00255 2.86502 1.02231 0.95567 7 H(1) -0.00033 -1.45514 -0.51923 -0.48538 8 C(13) -0.00037 -0.41175 -0.14692 -0.13735 9 H(1) 0.00038 1.68623 0.60169 0.56246 10 H(1) -0.00001 -0.03462 -0.01235 -0.01155 11 C(13) 0.00030 0.33383 0.11912 0.11135 12 H(1) 0.00000 0.00858 0.00306 0.00286 13 H(1) -0.00002 -0.09883 -0.03527 -0.03297 14 H(1) -0.00001 -0.04285 -0.01529 -0.01429 15 C(13) 0.00239 2.69099 0.96021 0.89762 16 H(1) -0.00009 -0.40589 -0.14483 -0.13539 17 H(1) -0.00050 -2.22682 -0.79458 -0.74279 18 H(1) -0.00022 -0.99040 -0.35340 -0.33036 19 O(17) 0.03877 -23.49932 -8.38514 -7.83853 20 O(17) 0.03960 -24.00546 -8.56574 -8.00736 21 O(17) 0.00022 -0.13329 -0.04756 -0.04446 22 O(17) -0.00145 0.87857 0.31350 0.29306 23 H(1) -0.00019 -0.87116 -0.31085 -0.29059 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002704 -0.003264 0.000560 2 Atom 0.002013 -0.001767 -0.000246 3 Atom 0.000542 -0.003987 0.003445 4 Atom -0.002015 -0.002419 0.004435 5 Atom 0.011953 -0.005668 -0.006285 6 Atom 0.002069 -0.004025 0.001956 7 Atom 0.013307 -0.008317 -0.004991 8 Atom 0.004505 -0.002622 -0.001882 9 Atom 0.002455 -0.001190 -0.001265 10 Atom 0.003142 -0.001727 -0.001414 11 Atom 0.002350 -0.001281 -0.001069 12 Atom 0.001963 -0.000929 -0.001033 13 Atom 0.001398 -0.000695 -0.000703 14 Atom 0.001872 -0.001054 -0.000818 15 Atom -0.003384 0.008045 -0.004661 16 Atom 0.002109 0.001466 -0.003574 17 Atom 0.002874 0.000232 -0.003106 18 Atom -0.003161 0.008671 -0.005510 19 Atom -0.535487 1.336095 -0.800608 20 Atom -1.071277 2.522325 -1.451049 21 Atom 0.000170 -0.003868 0.003698 22 Atom -0.009439 0.009785 -0.000345 23 Atom -0.005188 0.009048 -0.003860 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001122 0.007527 -0.001218 2 Atom -0.001391 0.003240 -0.001059 3 Atom 0.000853 0.006228 0.000946 4 Atom -0.002499 0.005062 -0.004765 5 Atom -0.004639 0.003452 -0.001651 6 Atom 0.008819 -0.008630 -0.016374 7 Atom 0.007456 -0.006392 -0.003129 8 Atom 0.000494 -0.001493 -0.000264 9 Atom 0.000867 -0.001032 -0.000274 10 Atom -0.000896 -0.001696 0.000371 11 Atom -0.000263 0.000541 -0.000078 12 Atom -0.000811 0.000654 -0.000180 13 Atom -0.000117 0.000052 -0.000008 14 Atom 0.000305 0.000809 0.000082 15 Atom -0.010572 -0.000573 0.011284 16 Atom -0.009598 -0.004383 0.004543 17 Atom -0.004570 0.000288 0.000294 18 Atom -0.006264 0.000831 -0.001846 19 Atom 0.668996 -0.105540 -0.294566 20 Atom 1.312662 -0.197618 -0.544908 21 Atom 0.006069 -0.002051 -0.005113 22 Atom 0.007294 -0.002689 -0.010382 23 Atom 0.006059 0.002072 0.006270 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0060 -0.803 -0.287 -0.268 -0.6477 0.0726 0.7584 1 C(13) Bbb -0.0035 -0.465 -0.166 -0.155 0.1446 0.9891 0.0289 Bcc 0.0094 1.268 0.452 0.423 0.7480 -0.1284 0.6511 Baa -0.0026 -1.365 -0.487 -0.455 -0.5366 0.1645 0.8276 2 H(1) Bbb -0.0022 -1.186 -0.423 -0.396 0.3057 0.9521 0.0090 Bcc 0.0048 2.551 0.910 0.851 0.7865 -0.2578 0.5612 Baa -0.0044 -2.360 -0.842 -0.787 0.7735 -0.2506 -0.5822 3 H(1) Bbb -0.0041 -2.185 -0.780 -0.729 0.1363 0.9628 -0.2333 Bcc 0.0085 4.545 1.622 1.516 0.6190 0.1011 0.7788 Baa -0.0049 -2.615 -0.933 -0.872 -0.4165 0.6982 0.5822 4 H(1) Bbb -0.0047 -2.516 -0.898 -0.839 0.7974 0.5882 -0.1349 Bcc 0.0096 5.131 1.831 1.712 0.4366 -0.4081 0.8018 Baa -0.0077 -1.029 -0.367 -0.343 0.0317 0.6794 0.7331 5 C(13) Bbb -0.0061 -0.823 -0.294 -0.275 0.3026 0.6925 -0.6549 Bcc 0.0138 1.852 0.661 0.618 0.9526 -0.2426 0.1837 Baa -0.0178 -2.386 -0.851 -0.796 -0.0809 0.7842 0.6152 6 C(13) Bbb -0.0051 -0.683 -0.244 -0.228 0.8570 -0.2604 0.4447 Bcc 0.0229 3.069 1.095 1.024 -0.5089 -0.5632 0.6510 Baa -0.0109 -5.831 -2.081 -1.945 -0.2215 0.9406 0.2572 7 H(1) Bbb -0.0069 -3.668 -1.309 -1.224 0.3536 -0.1683 0.9201 Bcc 0.0178 9.499 3.389 3.169 0.9088 0.2948 -0.2953 Baa -0.0027 -0.363 -0.130 -0.121 -0.0035 0.9542 0.2991 8 C(13) Bbb -0.0022 -0.291 -0.104 -0.097 0.2293 -0.2903 0.9290 Bcc 0.0049 0.654 0.233 0.218 0.9733 0.0719 -0.2178 Baa -0.0015 -0.825 -0.294 -0.275 0.1815 0.2832 0.9417 9 H(1) Bbb -0.0014 -0.734 -0.262 -0.245 -0.2730 0.9345 -0.2284 Bcc 0.0029 1.559 0.556 0.520 0.9447 0.2157 -0.2470 Baa -0.0020 -1.075 -0.384 -0.359 0.1950 -0.4878 0.8509 10 H(1) Bbb -0.0019 -0.990 -0.353 -0.330 0.2970 0.8562 0.4228 Bcc 0.0039 2.065 0.737 0.689 0.9347 -0.1703 -0.3118 Baa -0.0013 -0.176 -0.063 -0.059 0.0341 0.9702 0.2400 11 C(13) Bbb -0.0011 -0.154 -0.055 -0.051 -0.1659 -0.2313 0.9586 Bcc 0.0025 0.329 0.117 0.110 0.9856 -0.0725 0.1530 Baa -0.0012 -0.626 -0.223 -0.209 -0.1197 0.3003 0.9463 12 H(1) Bbb -0.0011 -0.608 -0.217 -0.203 0.2947 0.9209 -0.2550 Bcc 0.0023 1.234 0.440 0.412 0.9481 -0.2483 0.1988 Baa -0.0007 -0.378 -0.135 -0.126 0.0131 0.5923 0.8056 13 H(1) Bbb -0.0007 -0.372 -0.133 -0.124 0.0597 0.8038 -0.5920 Bcc 0.0014 0.750 0.268 0.250 0.9981 -0.0558 0.0248 Baa -0.0011 -0.579 -0.207 -0.193 -0.1093 0.9937 0.0251 14 H(1) Bbb -0.0010 -0.556 -0.199 -0.186 -0.2620 -0.0532 0.9636 Bcc 0.0021 1.136 0.405 0.379 0.9589 0.0987 0.2662 Baa -0.0143 -1.913 -0.683 -0.638 -0.5194 -0.5688 0.6377 15 C(13) Bbb -0.0045 -0.608 -0.217 -0.203 0.7541 0.0461 0.6552 Bcc 0.0188 2.521 0.900 0.841 -0.4021 0.8212 0.4050 Baa -0.0078 -4.182 -1.492 -1.395 0.6680 0.7375 -0.0991 16 H(1) Bbb -0.0059 -3.125 -1.115 -1.042 0.3180 -0.1626 0.9340 Bcc 0.0137 7.307 2.607 2.437 0.6728 -0.6555 -0.3431 Baa -0.0036 -1.903 -0.679 -0.635 -0.4522 -0.5955 0.6640 17 H(1) Bbb -0.0027 -1.464 -0.522 -0.488 0.3955 0.5334 0.7477 Bcc 0.0063 3.367 1.201 1.123 0.7994 -0.6007 0.0057 Baa -0.0059 -3.132 -1.118 -1.045 0.8992 0.3549 -0.2560 18 H(1) Bbb -0.0057 -3.063 -1.093 -1.022 0.1918 0.2063 0.9595 Bcc 0.0116 6.195 2.210 2.066 -0.3933 0.9119 -0.1174 Baa -0.8427 60.975 21.757 20.339 0.1461 0.0883 0.9853 19 O(17) Bbb -0.7488 54.186 19.335 18.075 0.9416 -0.3178 -0.1111 Bcc 1.5915 -115.161 -41.092 -38.414 0.3034 0.9440 -0.1296 Baa -1.5357 111.121 39.651 37.066 0.4726 -0.0346 0.8806 20 O(17) Bbb -1.4900 107.818 38.472 35.964 0.8256 -0.3321 -0.4562 Bcc 3.0257 -218.938 -78.123 -73.030 0.3082 0.9426 -0.1283 Baa -0.0090 0.653 0.233 0.218 -0.4923 0.8322 0.2551 21 O(17) Bbb 0.0000 0.000 0.000 0.000 0.7044 0.2088 0.6783 Bcc 0.0090 -0.654 -0.233 -0.218 -0.5112 -0.5136 0.6891 Baa -0.0120 0.867 0.309 0.289 0.9255 -0.3625 -0.1096 22 O(17) Bbb -0.0064 0.462 0.165 0.154 0.2707 0.4307 0.8609 Bcc 0.0184 -1.329 -0.474 -0.443 0.2649 0.8265 -0.4967 Baa -0.0075 -3.978 -1.419 -1.327 0.9023 -0.3960 0.1705 23 H(1) Bbb -0.0063 -3.359 -1.199 -1.120 -0.2890 -0.2621 0.9207 Bcc 0.0138 7.337 2.618 2.447 0.3199 0.8800 0.3509 --------------------------------------------------------------------------------- 1\1\GINC-NODE233\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\27-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\C,-0.116088 2379,-0.8425748926,1.6854661588\H,0.8770810523,-1.2631680695,1.8136178 675\H,-0.143541155,0.1143452561,2.2020839517\H,-0.8379395535,-1.516499 86,2.1449462485\C,-0.4383919861,-0.680210757,0.2118352491\C,0.39044715 86,0.4031016718,-0.5121593391\H,-0.1856028771,0.6982623612,-1.39160851 81\C,1.7820182173,-0.0136681956,-0.9878054192\H,2.1787104661,0.8525783 336,-1.5175724808\H,1.6654052165,-0.801498878,-1.7327833167\C,2.782955 8495,-0.4465706804,0.0782832293\H,2.5446419216,-1.4261407279,0.4923359 117\H,3.7791553877,-0.516296621,-0.3567928121\H,2.8254123829,0.2698418 675,0.8976502368\C,-0.437951849,-2.0015776708,-0.5331612002\H,-0.67189 59913,-1.8604612263,-1.5863396609\H,0.5396785522,-2.473088704,-0.44871 66592\H,-1.1799173923,-2.6702109902,-0.0984768752\O,-1.8403127827,-0.1 816908925,0.262692064\O,-2.4063350649,-0.0924069908,-0.9018461377\O,0. 5712455536,1.5541854015,0.3016707699\O,-0.5461345641,2.4205949275,0.16 48853467\H,-1.1855973046,2.0534213374,0.7871553852\\Version=EM64L-G09R evD.01\State=2-A\HF=-537.1800946\S2=0.754579\S2-1=0.\S2A=0.750014\RMSD =6.382e-09\RMSF=1.325e-05\Dipole=0.7167318,-1.1103044,0.2754553\Quadru pole=-1.4858356,-1.1705123,2.6563479,-1.2563464,-3.0603634,0.3779294\P G=C01 [X(C6H13O4)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 5 days 9 hours 57 minutes 43.2 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 23:02:51 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-14-b052.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.1160882379,-0.8425748926,1.6854661588 H,0,0.8770810523,-1.2631680695,1.8136178675 H,0,-0.143541155,0.1143452561,2.2020839517 H,0,-0.8379395535,-1.51649986,2.1449462485 C,0,-0.4383919861,-0.680210757,0.2118352491 C,0,0.3904471586,0.4031016718,-0.5121593391 H,0,-0.1856028771,0.6982623612,-1.3916085181 C,0,1.7820182173,-0.0136681956,-0.9878054192 H,0,2.1787104661,0.8525783336,-1.5175724808 H,0,1.6654052165,-0.801498878,-1.7327833167 C,0,2.7829558495,-0.4465706804,0.0782832293 H,0,2.5446419216,-1.4261407279,0.4923359117 H,0,3.7791553877,-0.516296621,-0.3567928121 H,0,2.8254123829,0.2698418675,0.8976502368 C,0,-0.437951849,-2.0015776708,-0.5331612002 H,0,-0.6718959913,-1.8604612263,-1.5863396609 H,0,0.5396785522,-2.473088704,-0.4487166592 H,0,-1.1799173923,-2.6702109902,-0.0984768752 O,0,-1.8403127827,-0.1816908925,0.262692064 O,0,-2.4063350649,-0.0924069908,-0.9018461377 O,0,0.5712455536,1.5541854015,0.3016707699 O,0,-0.5461345641,2.4205949275,0.1648853467 H,0,-1.1855973046,2.0534213374,0.7871553852 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0861 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0878 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5172 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5443 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5169 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4888 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.092 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5285 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4213 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0905 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5251 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.088 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0887 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2979 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4205 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9649 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.9196 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4595 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.5053 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0997 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.2096 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5827 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 114.6094 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 112.5659 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 101.6947 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.3751 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.6499 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.9829 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.5032 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 116.3114 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 111.5907 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.6589 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.0206 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 106.4513 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 105.4172 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 108.192 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 117.2185 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.3193 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 109.0528 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 110.0386 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 112.16 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 109.8279 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 111.3913 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.1087 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.2945 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.8731 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.2446 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.8427 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.7865 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.9254 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6282 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.3528 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.769 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 109.8022 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 103.1271 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -68.6743 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 61.3982 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 176.7031 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 51.1603 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -178.7673 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -63.4623 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 171.8633 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -58.0643 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 57.2407 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -157.4328 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 82.6035 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) -39.7714 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 72.4011 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -47.5626 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -169.9375 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -45.7367 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -165.7004 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 71.9247 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 179.9626 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -59.3574 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 59.6923 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -48.8333 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 71.8467 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -169.1037 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 68.5142 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -170.8058 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -51.7561 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -173.1679 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 66.4496 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -54.535 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 176.744 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) 63.3258 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) -61.7473 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) 57.4042 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) -56.0141 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 178.9129 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) -58.2235 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) -171.6417 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) 63.2852 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) -85.1587 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) 31.5853 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) 146.969 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 72.712 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -168.3069 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) -48.859 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) -167.6904 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) -48.7093 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) 70.7386 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -51.4336 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 67.5475 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) -173.0046 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) 83.7245 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 6 0 -0.116088 -0.842575 1.685466 2 1 0 0.877081 -1.263168 1.813618 3 1 0 -0.143541 0.114345 2.202084 4 1 0 -0.837940 -1.516500 2.144946 5 6 0 -0.438392 -0.680211 0.211835 6 6 0 0.390447 0.403102 -0.512159 7 1 0 -0.185603 0.698262 -1.391609 8 6 0 1.782018 -0.013668 -0.987805 9 1 0 2.178710 0.852578 -1.517572 10 1 0 1.665405 -0.801499 -1.732783 11 6 0 2.782956 -0.446571 0.078283 12 1 0 2.544642 -1.426141 0.492336 13 1 0 3.779155 -0.516297 -0.356793 14 1 0 2.825412 0.269842 0.897650 15 6 0 -0.437952 -2.001578 -0.533161 16 1 0 -0.671896 -1.860461 -1.586340 17 1 0 0.539679 -2.473089 -0.448717 18 1 0 -1.179917 -2.670211 -0.098477 19 8 0 -1.840313 -0.181691 0.262692 20 8 0 -2.406335 -0.092407 -0.901846 21 8 0 0.571246 1.554185 0.301671 22 8 0 -0.546135 2.420595 0.164885 23 1 0 -1.185597 2.053421 0.787155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086143 0.000000 3 H 1.087816 1.757873 0.000000 4 H 1.089204 1.765007 1.773446 0.000000 5 C 1.517178 2.153141 2.163180 2.143813 0.000000 6 C 2.576402 2.902156 2.781302 3.500573 1.544250 7 H 3.442005 3.905123 3.641065 4.223498 2.129583 8 C 3.381756 3.198145 3.728211 4.351645 2.610295 9 H 4.289417 4.155412 4.446761 5.303466 3.491349 10 H 3.854846 3.662179 4.426538 4.670626 2.867440 11 C 3.338310 2.703808 3.659172 4.304269 3.232570 12 H 2.973818 2.133801 3.538738 3.765786 3.087650 13 H 4.410238 3.700072 4.725792 5.345715 4.258863 14 H 3.241998 2.642936 3.246600 4.262266 3.467760 15 C 2.523726 2.789611 3.470645 2.750918 1.516915 16 H 3.471272 3.783623 4.304785 3.750783 2.163550 17 H 2.764659 2.587645 3.766742 3.088686 2.146477 18 H 2.766666 3.141197 3.757713 2.545770 2.146219 19 O 2.331095 3.310467 2.593822 2.515820 1.488788 20 O 3.535840 4.418738 3.846734 3.710909 2.336365 21 O 2.851627 3.212009 2.489102 3.848711 2.453562 22 O 3.625656 4.279483 3.103393 4.416617 3.103032 23 H 3.215215 4.038321 2.616853 3.835205 2.891722 6 7 8 9 10 6 C 0.000000 7 H 1.091964 0.000000 8 C 1.528531 2.131064 0.000000 9 H 2.100183 2.372690 1.090138 0.000000 10 H 2.136938 2.406640 1.090536 1.745213 0.000000 11 C 2.606658 3.504792 1.525066 2.144681 2.157511 12 H 2.999282 3.939108 2.183459 3.060425 2.472729 13 H 3.514652 4.273793 2.153919 2.404715 2.538234 14 H 2.816803 3.806634 2.173475 2.567315 3.067991 15 C 2.543456 2.844248 3.014424 3.995271 2.702479 16 H 2.721425 2.611794 3.128991 3.935895 2.570180 17 H 2.880758 3.387115 2.807628 3.858619 2.389623 18 H 3.475979 3.742655 4.076909 5.069937 3.776096 19 O 2.432831 2.499819 3.835786 4.515706 4.081194 20 O 2.866945 2.407629 4.189975 4.721733 4.215725 21 O 1.421267 2.042699 2.363659 2.527022 3.299309 22 O 2.325049 2.349273 3.560144 3.565687 4.344415 23 H 2.625965 2.753808 4.028658 4.251160 4.756982 11 12 13 14 15 11 C 0.000000 12 H 1.089858 0.000000 13 H 1.089296 1.752957 0.000000 14 H 1.089225 1.766202 1.761041 0.000000 15 C 3.628520 3.206031 4.474501 4.225650 0.000000 16 H 4.087304 3.854302 4.809410 4.789526 1.088039 17 H 3.068680 2.449808 3.785723 3.815881 1.088676 18 H 4.547547 3.971034 5.412807 5.067430 1.089281 19 O 4.634521 4.563904 5.663404 4.730332 2.431458 20 O 5.292903 5.313639 6.223910 5.544420 2.766838 21 O 2.990751 3.579524 3.874423 2.661954 3.789311 22 O 4.394426 4.945452 5.254104 4.065712 4.478234 23 H 4.743614 5.109692 5.706210 4.391078 4.329576 16 17 18 19 20 16 H 0.000000 17 H 1.771274 0.000000 18 H 1.768478 1.765938 0.000000 19 O 2.757242 3.379492 2.599865 0.000000 20 O 2.569596 3.814704 2.965565 1.297884 0.000000 21 O 4.095094 4.096708 4.590448 2.971599 3.609114 22 O 4.627099 5.050113 5.136861 2.907981 3.303550 23 H 4.606066 4.999325 4.805942 2.387350 2.991238 21 22 23 21 O 0.000000 22 O 1.420533 0.000000 23 H 1.889822 0.964857 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 6 0 -0.104069 -0.783005 1.718672 2 1 0 0.899946 -1.170461 1.865429 3 1 0 -0.161547 0.189580 2.202529 4 1 0 -0.808959 -1.461462 2.197412 5 6 0 -0.422809 -0.679609 0.238961 6 6 0 0.378825 0.401996 -0.517493 7 1 0 -0.200576 0.650795 -1.408996 8 6 0 1.784263 0.009440 -0.972519 9 1 0 2.159044 0.868363 -1.529467 10 1 0 1.694174 -0.806027 -1.690966 11 6 0 2.791272 -0.358530 0.112081 12 1 0 2.578658 -1.330029 0.557923 13 1 0 3.791412 -0.414328 -0.315905 14 1 0 2.808861 0.385970 0.906953 15 6 0 -0.380719 -2.024743 -0.460948 16 1 0 -0.612828 -1.925897 -1.519335 17 1 0 0.609450 -2.464983 -0.356222 18 1 0 -1.105730 -2.699324 -0.007259 19 8 0 -1.838598 -0.219972 0.266636 20 8 0 -2.400563 -0.186156 -0.902788 21 8 0 0.522365 1.584515 0.257780 22 8 0 -0.618441 2.413509 0.086769 23 1 0 -1.250590 2.049338 0.718209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5694246 1.1783865 0.8959083 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 622.2720425137 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 = 622.2545497861 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-b052.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) = -537.180094596 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.11847376D+03 **** Warning!!: The largest beta MO coefficient is 0.12452095D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.31D+01 1.29D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.10D+01 5.71D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.03D-01 7.51D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 6.97D-03 7.65D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 8.81D-05 9.05D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 9.61D-07 8.82D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.22D-08 7.85D-06. 46 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.39D-10 7.42D-07. 7 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.50D-12 8.51D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.90D-14 9.66D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.19D-15 3.03D-09. 2 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 6.58D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 544 with 72 vectors. Isotropic polarizability for W= 0.000000 93.16 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 -- -19.37610 -19.32706 -19.31674 -19.31032 -10.37133 Alpha occ. eigenvalues -- -10.35223 -10.30001 -10.29542 -10.29274 -10.28527 Alpha occ. eigenvalues -- -1.31244 -1.24047 -1.03027 -0.99368 -0.89970 Alpha occ. eigenvalues -- -0.86779 -0.81502 -0.79402 -0.72289 -0.67267 Alpha occ. eigenvalues -- -0.63870 -0.62252 -0.61084 -0.58481 -0.56626 Alpha occ. eigenvalues -- -0.55348 -0.53472 -0.53291 -0.50951 -0.50075 Alpha occ. eigenvalues -- -0.49597 -0.48795 -0.46995 -0.45532 -0.44689 Alpha occ. eigenvalues -- -0.43319 -0.43068 -0.39181 -0.38020 -0.36894 Alpha occ. eigenvalues -- -0.35146 Alpha virt. eigenvalues -- 0.02702 0.03341 0.03659 0.04182 0.05310 Alpha virt. eigenvalues -- 0.05381 0.05513 0.05794 0.06248 0.07794 Alpha virt. eigenvalues -- 0.07920 0.08129 0.08250 0.09848 0.10190 Alpha virt. eigenvalues -- 0.10982 0.11303 0.11491 0.11671 0.11851 Alpha virt. eigenvalues -- 0.12044 0.12798 0.13506 0.13778 0.14323 Alpha virt. eigenvalues -- 0.14745 0.14798 0.15042 0.15626 0.16257 Alpha virt. eigenvalues -- 0.16613 0.16767 0.17134 0.17793 0.18450 Alpha virt. eigenvalues -- 0.18707 0.18915 0.19521 0.20519 0.20654 Alpha virt. eigenvalues -- 0.21361 0.21801 0.22049 0.22674 0.22854 Alpha virt. eigenvalues -- 0.23751 0.24214 0.25023 0.25372 0.25624 Alpha virt. eigenvalues -- 0.25933 0.26189 0.26715 0.27099 0.27472 Alpha virt. eigenvalues -- 0.28097 0.28327 0.28996 0.29644 0.29909 Alpha virt. eigenvalues -- 0.30083 0.30280 0.30797 0.31705 0.32005 Alpha virt. eigenvalues -- 0.32459 0.33314 0.33736 0.33989 0.34236 Alpha virt. eigenvalues -- 0.34489 0.35553 0.36155 0.36563 0.36823 Alpha virt. eigenvalues -- 0.36972 0.37989 0.38141 0.38357 0.38744 Alpha virt. eigenvalues -- 0.39327 0.39533 0.40048 0.40229 0.40878 Alpha virt. eigenvalues -- 0.41039 0.41663 0.42078 0.42767 0.43523 Alpha virt. eigenvalues -- 0.43812 0.44644 0.44723 0.45055 0.45434 Alpha virt. eigenvalues -- 0.45873 0.46024 0.46668 0.47376 0.47760 Alpha virt. eigenvalues -- 0.47967 0.48263 0.48570 0.48934 0.49801 Alpha virt. eigenvalues -- 0.50264 0.51343 0.51796 0.52034 0.52358 Alpha virt. eigenvalues -- 0.52930 0.53387 0.53555 0.54039 0.54292 Alpha virt. eigenvalues -- 0.55342 0.55705 0.56398 0.56898 0.57336 Alpha virt. eigenvalues -- 0.58022 0.58642 0.59076 0.59219 0.59872 Alpha virt. eigenvalues -- 0.60271 0.60721 0.61176 0.61683 0.62172 Alpha virt. eigenvalues -- 0.62701 0.63347 0.64026 0.64188 0.64571 Alpha virt. eigenvalues -- 0.65148 0.65572 0.66148 0.66749 0.68087 Alpha virt. eigenvalues -- 0.68699 0.69224 0.69948 0.70370 0.71643 Alpha virt. eigenvalues -- 0.71952 0.72690 0.72981 0.74049 0.74718 Alpha virt. eigenvalues -- 0.75346 0.76338 0.76746 0.77323 0.78065 Alpha virt. eigenvalues -- 0.78609 0.79121 0.79855 0.80316 0.80892 Alpha virt. eigenvalues -- 0.81281 0.82064 0.82444 0.83116 0.83720 Alpha virt. eigenvalues -- 0.83857 0.84297 0.85343 0.85723 0.86421 Alpha virt. eigenvalues -- 0.87021 0.87253 0.87477 0.88197 0.89029 Alpha virt. eigenvalues -- 0.89634 0.90215 0.90495 0.91172 0.91580 Alpha virt. eigenvalues -- 0.92648 0.93257 0.93384 0.93671 0.94757 Alpha virt. eigenvalues -- 0.95004 0.95628 0.95913 0.96978 0.97431 Alpha virt. eigenvalues -- 0.98400 0.99319 1.00076 1.00190 1.00850 Alpha virt. eigenvalues -- 1.01410 1.01732 1.03126 1.03332 1.04185 Alpha virt. eigenvalues -- 1.04567 1.05041 1.05824 1.06428 1.06568 Alpha virt. eigenvalues -- 1.07360 1.07443 1.07714 1.08499 1.09599 Alpha virt. eigenvalues -- 1.09723 1.10087 1.10931 1.11554 1.12372 Alpha virt. eigenvalues -- 1.12980 1.13914 1.14224 1.14773 1.15040 Alpha virt. eigenvalues -- 1.16007 1.17044 1.17504 1.17726 1.18291 Alpha virt. eigenvalues -- 1.18986 1.19729 1.20597 1.21039 1.21718 Alpha virt. eigenvalues -- 1.23382 1.24066 1.24440 1.25547 1.25858 Alpha virt. eigenvalues -- 1.26183 1.27076 1.27805 1.28768 1.29533 Alpha virt. eigenvalues -- 1.30204 1.30937 1.31576 1.32748 1.33520 Alpha virt. eigenvalues -- 1.34420 1.34985 1.35978 1.36443 1.37547 Alpha virt. eigenvalues -- 1.37960 1.38150 1.38860 1.39245 1.39735 Alpha virt. eigenvalues -- 1.40507 1.41155 1.41861 1.42501 1.43499 Alpha virt. eigenvalues -- 1.44087 1.45178 1.45860 1.46637 1.47172 Alpha virt. eigenvalues -- 1.48007 1.48376 1.48499 1.49092 1.50920 Alpha virt. eigenvalues -- 1.51969 1.52218 1.52386 1.52778 1.53781 Alpha virt. eigenvalues -- 1.54727 1.55011 1.55901 1.55991 1.56682 Alpha virt. eigenvalues -- 1.57289 1.57692 1.57974 1.59956 1.60340 Alpha virt. eigenvalues -- 1.61042 1.61549 1.62061 1.62813 1.63159 Alpha virt. eigenvalues -- 1.64241 1.64926 1.65743 1.66149 1.66847 Alpha virt. eigenvalues -- 1.67431 1.67691 1.69523 1.70178 1.70683 Alpha virt. eigenvalues -- 1.71436 1.71964 1.72544 1.72990 1.73237 Alpha virt. eigenvalues -- 1.73654 1.74532 1.74653 1.75811 1.76258 Alpha virt. eigenvalues -- 1.76699 1.77853 1.78127 1.78893 1.79897 Alpha virt. eigenvalues -- 1.80887 1.82250 1.82480 1.83377 1.83577 Alpha virt. eigenvalues -- 1.84581 1.85301 1.86870 1.87527 1.87878 Alpha virt. eigenvalues -- 1.89899 1.90497 1.91015 1.91304 1.92059 Alpha virt. eigenvalues -- 1.92426 1.93682 1.94005 1.95449 1.96571 Alpha virt. eigenvalues -- 1.96810 1.97551 1.98270 1.99050 1.99672 Alpha virt. eigenvalues -- 2.01576 2.02471 2.02673 2.03812 2.04374 Alpha virt. eigenvalues -- 2.04897 2.05396 2.06775 2.07927 2.08870 Alpha virt. eigenvalues -- 2.09978 2.10209 2.11914 2.12216 2.13668 Alpha virt. eigenvalues -- 2.14774 2.15736 2.16865 2.17233 2.17725 Alpha virt. eigenvalues -- 2.18715 2.19603 2.20294 2.20786 2.21819 Alpha virt. eigenvalues -- 2.23816 2.23940 2.25066 2.25356 2.26309 Alpha virt. eigenvalues -- 2.27699 2.28001 2.28119 2.29070 2.30778 Alpha virt. eigenvalues -- 2.32046 2.32572 2.33748 2.33937 2.35637 Alpha virt. eigenvalues -- 2.36256 2.37589 2.38088 2.38564 2.40540 Alpha virt. eigenvalues -- 2.42148 2.42635 2.43095 2.44911 2.45244 Alpha virt. eigenvalues -- 2.47217 2.48768 2.49203 2.50913 2.52308 Alpha virt. eigenvalues -- 2.52722 2.54082 2.55695 2.56994 2.57597 Alpha virt. eigenvalues -- 2.59343 2.59771 2.62201 2.62780 2.64661 Alpha virt. eigenvalues -- 2.67761 2.68633 2.70243 2.70818 2.72927 Alpha virt. eigenvalues -- 2.73653 2.76599 2.79389 2.80036 2.81219 Alpha virt. eigenvalues -- 2.82223 2.84479 2.85382 2.87869 2.89800 Alpha virt. eigenvalues -- 2.91469 2.92041 2.93502 2.97040 2.97639 Alpha virt. eigenvalues -- 2.99663 3.00808 3.02740 3.03616 3.08081 Alpha virt. eigenvalues -- 3.09249 3.11481 3.12931 3.15003 3.17085 Alpha virt. eigenvalues -- 3.20211 3.21078 3.22783 3.23548 3.24702 Alpha virt. eigenvalues -- 3.26422 3.28651 3.29254 3.30439 3.32876 Alpha virt. eigenvalues -- 3.35110 3.35727 3.37595 3.38954 3.40731 Alpha virt. eigenvalues -- 3.41320 3.42393 3.44091 3.45360 3.46595 Alpha virt. eigenvalues -- 3.46968 3.48101 3.48775 3.50513 3.50664 Alpha virt. eigenvalues -- 3.51683 3.52472 3.54172 3.55717 3.57110 Alpha virt. eigenvalues -- 3.57747 3.58492 3.59957 3.61311 3.62036 Alpha virt. eigenvalues -- 3.62972 3.63320 3.65599 3.66188 3.66725 Alpha virt. eigenvalues -- 3.67833 3.68428 3.70085 3.70747 3.71067 Alpha virt. eigenvalues -- 3.73261 3.73978 3.75344 3.76129 3.77063 Alpha virt. eigenvalues -- 3.78031 3.79642 3.80186 3.81953 3.82008 Alpha virt. eigenvalues -- 3.82416 3.82958 3.84352 3.85477 3.86458 Alpha virt. eigenvalues -- 3.87233 3.88222 3.89853 3.91078 3.92532 Alpha virt. eigenvalues -- 3.94712 3.96034 3.96137 3.96842 3.98482 Alpha virt. eigenvalues -- 3.99525 4.01207 4.02995 4.03677 4.04336 Alpha virt. eigenvalues -- 4.06297 4.06941 4.08535 4.08766 4.08988 Alpha virt. eigenvalues -- 4.10402 4.12585 4.12756 4.13777 4.14424 Alpha virt. eigenvalues -- 4.15501 4.16463 4.17555 4.19999 4.20510 Alpha virt. eigenvalues -- 4.21618 4.22678 4.24345 4.25203 4.26836 Alpha virt. eigenvalues -- 4.27344 4.28580 4.30074 4.31821 4.32544 Alpha virt. eigenvalues -- 4.34004 4.35166 4.37018 4.37605 4.39755 Alpha virt. eigenvalues -- 4.40466 4.43582 4.45024 4.46271 4.47090 Alpha virt. eigenvalues -- 4.48110 4.49219 4.50888 4.52923 4.53258 Alpha virt. eigenvalues -- 4.54701 4.55432 4.57704 4.58262 4.59013 Alpha virt. eigenvalues -- 4.60040 4.62767 4.63048 4.64824 4.65878 Alpha virt. eigenvalues -- 4.67964 4.68345 4.69053 4.70441 4.70946 Alpha virt. eigenvalues -- 4.72237 4.73205 4.75505 4.76353 4.77892 Alpha virt. eigenvalues -- 4.80204 4.82094 4.82510 4.83874 4.85092 Alpha virt. eigenvalues -- 4.85916 4.88649 4.89660 4.91875 4.92754 Alpha virt. eigenvalues -- 4.94776 4.94951 4.95952 4.98702 5.00054 Alpha virt. eigenvalues -- 5.01234 5.01788 5.02487 5.05047 5.06922 Alpha virt. eigenvalues -- 5.08531 5.08842 5.10129 5.13548 5.15159 Alpha virt. eigenvalues -- 5.15605 5.17439 5.18213 5.18308 5.19605 Alpha virt. eigenvalues -- 5.21741 5.22508 5.23934 5.25339 5.27410 Alpha virt. eigenvalues -- 5.27921 5.29714 5.30534 5.30918 5.32275 Alpha virt. eigenvalues -- 5.34049 5.36252 5.37077 5.38847 5.41609 Alpha virt. eigenvalues -- 5.42063 5.44686 5.45303 5.46232 5.48397 Alpha virt. eigenvalues -- 5.49845 5.51555 5.53904 5.57519 5.58590 Alpha virt. eigenvalues -- 5.58803 5.60825 5.61981 5.69337 5.70547 Alpha virt. eigenvalues -- 5.72948 5.73289 5.78482 5.83595 5.87682 Alpha virt. eigenvalues -- 5.88020 5.90648 5.91155 5.92805 5.96123 Alpha virt. eigenvalues -- 5.98055 6.00276 6.01058 6.01706 6.03358 Alpha virt. eigenvalues -- 6.07197 6.07823 6.08218 6.12261 6.14916 Alpha virt. eigenvalues -- 6.16707 6.18247 6.27622 6.29416 6.31248 Alpha virt. eigenvalues -- 6.34829 6.37232 6.38689 6.44760 6.48722 Alpha virt. eigenvalues -- 6.52712 6.54606 6.54912 6.55160 6.58523 Alpha virt. eigenvalues -- 6.63074 6.65359 6.66247 6.67655 6.68923 Alpha virt. eigenvalues -- 6.70079 6.73575 6.74128 6.75852 6.78101 Alpha virt. eigenvalues -- 6.80109 6.80442 6.82671 6.86139 6.86587 Alpha virt. eigenvalues -- 6.93183 6.95376 6.96900 7.01284 7.03645 Alpha virt. eigenvalues -- 7.06231 7.07159 7.11298 7.14716 7.16731 Alpha virt. eigenvalues -- 7.17482 7.24596 7.25777 7.28457 7.31415 Alpha virt. eigenvalues -- 7.35403 7.41474 7.46736 7.49527 7.51548 Alpha virt. eigenvalues -- 7.68761 7.79750 7.84246 7.90687 8.02887 Alpha virt. eigenvalues -- 8.23453 8.39507 8.43404 13.86037 15.78532 Alpha virt. eigenvalues -- 15.93210 16.26528 17.50857 17.93311 18.18076 Alpha virt. eigenvalues -- 18.21484 18.82193 19.78609 Beta occ. eigenvalues -- -19.36737 -19.31670 -19.31025 -19.31018 -10.37166 Beta occ. eigenvalues -- -10.35199 -10.30002 -10.29525 -10.29273 -10.28526 Beta occ. eigenvalues -- -1.28424 -1.24003 -1.02831 -0.97189 -0.89229 Beta occ. eigenvalues -- -0.85686 -0.81385 -0.79266 -0.71982 -0.66668 Beta occ. eigenvalues -- -0.63417 -0.61790 -0.59041 -0.57460 -0.55201 Beta occ. eigenvalues -- -0.54037 -0.53185 -0.51490 -0.50872 -0.49621 Beta occ. eigenvalues -- -0.49339 -0.48052 -0.46434 -0.45303 -0.44652 Beta occ. eigenvalues -- -0.43033 -0.42937 -0.38114 -0.36839 -0.34827 Beta virt. eigenvalues -- -0.03687 0.02711 0.03345 0.03681 0.04187 Beta virt. eigenvalues -- 0.05329 0.05391 0.05522 0.05818 0.06274 Beta virt. eigenvalues -- 0.07803 0.07959 0.08140 0.08288 0.09870 Beta virt. eigenvalues -- 0.10228 0.11019 0.11322 0.11541 0.11688 Beta virt. eigenvalues -- 0.11856 0.12052 0.12886 0.13566 0.13807 Beta virt. eigenvalues -- 0.14419 0.14755 0.14856 0.15074 0.15648 Beta virt. eigenvalues -- 0.16279 0.16759 0.16852 0.17177 0.17854 Beta virt. eigenvalues -- 0.18524 0.18801 0.18979 0.19603 0.20561 Beta virt. eigenvalues -- 0.20705 0.21557 0.21848 0.22153 0.22726 Beta virt. eigenvalues -- 0.23319 0.24058 0.24241 0.25054 0.25468 Beta virt. eigenvalues -- 0.25698 0.25988 0.26277 0.26770 0.27237 Beta virt. eigenvalues -- 0.27657 0.28169 0.28419 0.29150 0.29822 Beta virt. eigenvalues -- 0.29935 0.30114 0.30328 0.30937 0.31839 Beta virt. eigenvalues -- 0.32052 0.32544 0.33319 0.33778 0.34080 Beta virt. eigenvalues -- 0.34279 0.34542 0.35584 0.36154 0.36578 Beta virt. eigenvalues -- 0.36861 0.37013 0.38014 0.38173 0.38388 Beta virt. eigenvalues -- 0.38778 0.39338 0.39573 0.40072 0.40220 Beta virt. eigenvalues -- 0.40930 0.41051 0.41683 0.42109 0.42787 Beta virt. eigenvalues -- 0.43542 0.43807 0.44668 0.44741 0.45093 Beta virt. eigenvalues -- 0.45534 0.45891 0.46096 0.46706 0.47405 Beta virt. eigenvalues -- 0.47789 0.47985 0.48283 0.48569 0.48947 Beta virt. eigenvalues -- 0.49822 0.50264 0.51398 0.51831 0.52084 Beta virt. eigenvalues -- 0.52389 0.52940 0.53407 0.53563 0.54075 Beta virt. eigenvalues -- 0.54303 0.55364 0.55702 0.56407 0.56948 Beta virt. eigenvalues -- 0.57378 0.58047 0.58671 0.59099 0.59241 Beta virt. eigenvalues -- 0.59888 0.60354 0.60752 0.61178 0.61689 Beta virt. eigenvalues -- 0.62185 0.62721 0.63378 0.64078 0.64233 Beta virt. eigenvalues -- 0.64640 0.65163 0.65615 0.66266 0.66762 Beta virt. eigenvalues -- 0.68119 0.68764 0.69276 0.69992 0.70390 Beta virt. eigenvalues -- 0.71812 0.72003 0.72710 0.73111 0.74073 Beta virt. eigenvalues -- 0.74767 0.75370 0.76366 0.76789 0.77380 Beta virt. eigenvalues -- 0.78141 0.78616 0.79184 0.80055 0.80508 Beta virt. eigenvalues -- 0.81010 0.81403 0.82128 0.82509 0.83144 Beta virt. eigenvalues -- 0.83757 0.83904 0.84368 0.85373 0.85790 Beta virt. eigenvalues -- 0.86462 0.87067 0.87336 0.87550 0.88274 Beta virt. eigenvalues -- 0.89095 0.89668 0.90303 0.90622 0.91244 Beta virt. eigenvalues -- 0.91627 0.92656 0.93359 0.93456 0.93695 Beta virt. eigenvalues -- 0.94786 0.95102 0.95790 0.95961 0.97057 Beta virt. eigenvalues -- 0.97498 0.98441 0.99436 1.00143 1.00304 Beta virt. eigenvalues -- 1.00923 1.01569 1.01796 1.03170 1.03486 Beta virt. eigenvalues -- 1.04223 1.04627 1.05064 1.05871 1.06480 Beta virt. eigenvalues -- 1.06651 1.07419 1.07509 1.07775 1.08527 Beta virt. eigenvalues -- 1.09631 1.09870 1.10123 1.10935 1.11642 Beta virt. eigenvalues -- 1.12393 1.13002 1.13942 1.14286 1.14802 Beta virt. eigenvalues -- 1.15111 1.16024 1.17079 1.17527 1.17773 Beta virt. eigenvalues -- 1.18331 1.19034 1.19745 1.20612 1.21083 Beta virt. eigenvalues -- 1.21760 1.23495 1.24078 1.24499 1.25584 Beta virt. eigenvalues -- 1.25920 1.26201 1.27107 1.27819 1.28822 Beta virt. eigenvalues -- 1.29630 1.30236 1.31020 1.31630 1.32799 Beta virt. eigenvalues -- 1.33544 1.34452 1.35034 1.36102 1.36507 Beta virt. eigenvalues -- 1.37567 1.38057 1.38209 1.38894 1.39275 Beta virt. eigenvalues -- 1.39846 1.40671 1.41182 1.41909 1.42591 Beta virt. eigenvalues -- 1.43607 1.44170 1.45317 1.45879 1.46712 Beta virt. eigenvalues -- 1.47282 1.48059 1.48399 1.48697 1.49169 Beta virt. eigenvalues -- 1.50952 1.52044 1.52277 1.52469 1.52851 Beta virt. eigenvalues -- 1.53881 1.54769 1.55116 1.55973 1.56030 Beta virt. eigenvalues -- 1.56725 1.57345 1.57843 1.58041 1.60161 Beta virt. eigenvalues -- 1.60385 1.61075 1.61620 1.62264 1.62846 Beta virt. eigenvalues -- 1.63198 1.64274 1.64966 1.65794 1.66210 Beta virt. eigenvalues -- 1.66875 1.67481 1.67744 1.69576 1.70273 Beta virt. eigenvalues -- 1.70699 1.71486 1.72073 1.72724 1.73030 Beta virt. eigenvalues -- 1.73267 1.73700 1.74544 1.74715 1.75850 Beta virt. eigenvalues -- 1.76316 1.77033 1.77906 1.78144 1.78932 Beta virt. eigenvalues -- 1.79938 1.80992 1.82383 1.82576 1.83509 Beta virt. eigenvalues -- 1.83625 1.84638 1.85341 1.86957 1.87642 Beta virt. eigenvalues -- 1.87930 1.89956 1.90558 1.91059 1.91438 Beta virt. eigenvalues -- 1.92201 1.92454 1.93752 1.94085 1.95626 Beta virt. eigenvalues -- 1.96754 1.96923 1.97642 1.98374 1.99104 Beta virt. eigenvalues -- 1.99717 2.01765 2.02505 2.02733 2.03910 Beta virt. eigenvalues -- 2.04767 2.04969 2.05533 2.07080 2.08090 Beta virt. eigenvalues -- 2.08964 2.10110 2.10461 2.12277 2.12679 Beta virt. eigenvalues -- 2.13743 2.14919 2.15966 2.17116 2.17347 Beta virt. eigenvalues -- 2.18022 2.18879 2.19681 2.20470 2.20920 Beta virt. eigenvalues -- 2.22122 2.24119 2.24297 2.25176 2.25596 Beta virt. eigenvalues -- 2.26821 2.27886 2.28313 2.28394 2.29442 Beta virt. eigenvalues -- 2.31189 2.32377 2.32638 2.33914 2.34470 Beta virt. eigenvalues -- 2.35721 2.36609 2.37730 2.38237 2.38784 Beta virt. eigenvalues -- 2.40831 2.42269 2.42936 2.43358 2.45168 Beta virt. eigenvalues -- 2.45439 2.47657 2.48825 2.49486 2.51098 Beta virt. eigenvalues -- 2.52498 2.52901 2.54301 2.55878 2.57170 Beta virt. eigenvalues -- 2.57758 2.59591 2.60016 2.62617 2.62976 Beta virt. eigenvalues -- 2.65040 2.68137 2.68827 2.70498 2.71188 Beta virt. eigenvalues -- 2.73197 2.73887 2.76693 2.79534 2.80135 Beta virt. eigenvalues -- 2.81331 2.82580 2.84684 2.85760 2.88112 Beta virt. eigenvalues -- 2.90087 2.91726 2.92232 2.93578 2.97273 Beta virt. eigenvalues -- 2.97899 2.99830 3.01010 3.02966 3.03823 Beta virt. eigenvalues -- 3.08251 3.09451 3.11830 3.13146 3.15247 Beta virt. eigenvalues -- 3.17215 3.20333 3.21152 3.23205 3.23620 Beta virt. eigenvalues -- 3.24956 3.26524 3.28699 3.29350 3.30864 Beta virt. eigenvalues -- 3.33054 3.35215 3.36124 3.37721 3.39319 Beta virt. eigenvalues -- 3.40828 3.41539 3.42539 3.44306 3.45471 Beta virt. eigenvalues -- 3.46638 3.47124 3.48177 3.48907 3.50569 Beta virt. eigenvalues -- 3.50884 3.51734 3.52508 3.54335 3.55760 Beta virt. eigenvalues -- 3.57152 3.57819 3.58536 3.60077 3.61372 Beta virt. eigenvalues -- 3.62146 3.63057 3.63421 3.65659 3.66263 Beta virt. eigenvalues -- 3.66779 3.67929 3.68456 3.70118 3.70770 Beta virt. eigenvalues -- 3.71132 3.73298 3.74030 3.75413 3.76221 Beta virt. eigenvalues -- 3.77104 3.78066 3.79679 3.80210 3.82006 Beta virt. eigenvalues -- 3.82064 3.82489 3.83001 3.84384 3.85535 Beta virt. eigenvalues -- 3.86509 3.87271 3.88248 3.89896 3.91106 Beta virt. eigenvalues -- 3.92590 3.94801 3.96062 3.96226 3.96938 Beta virt. eigenvalues -- 3.98603 3.99578 4.01258 4.03035 4.03728 Beta virt. eigenvalues -- 4.04442 4.06373 4.06962 4.08597 4.08814 Beta virt. eigenvalues -- 4.09076 4.10433 4.12647 4.12806 4.13812 Beta virt. eigenvalues -- 4.14577 4.15668 4.16544 4.17606 4.20047 Beta virt. eigenvalues -- 4.20573 4.21661 4.22737 4.24412 4.25271 Beta virt. eigenvalues -- 4.26898 4.27430 4.28633 4.30166 4.31847 Beta virt. eigenvalues -- 4.32645 4.34157 4.35389 4.37108 4.37660 Beta virt. eigenvalues -- 4.39830 4.40504 4.43646 4.45139 4.46300 Beta virt. eigenvalues -- 4.47354 4.48199 4.49343 4.51367 4.53018 Beta virt. eigenvalues -- 4.53430 4.54947 4.55554 4.57850 4.58739 Beta virt. eigenvalues -- 4.59091 4.60435 4.62892 4.63090 4.64953 Beta virt. eigenvalues -- 4.66394 4.68053 4.68566 4.69297 4.70865 Beta virt. eigenvalues -- 4.71210 4.72351 4.73570 4.76211 4.76583 Beta virt. eigenvalues -- 4.77928 4.80375 4.82335 4.82751 4.84005 Beta virt. eigenvalues -- 4.85274 4.86124 4.89050 4.89976 4.92214 Beta virt. eigenvalues -- 4.93042 4.94909 4.95309 4.96145 4.98853 Beta virt. eigenvalues -- 5.00128 5.01255 5.01854 5.02621 5.05090 Beta virt. eigenvalues -- 5.06978 5.08560 5.08870 5.10180 5.13646 Beta virt. eigenvalues -- 5.15331 5.15701 5.17460 5.18272 5.18437 Beta virt. eigenvalues -- 5.19688 5.21919 5.22540 5.24026 5.25480 Beta virt. eigenvalues -- 5.27434 5.27982 5.29784 5.30549 5.31014 Beta virt. eigenvalues -- 5.32320 5.34153 5.36283 5.37188 5.38883 Beta virt. eigenvalues -- 5.41648 5.42084 5.44745 5.45335 5.46252 Beta virt. eigenvalues -- 5.48456 5.49908 5.51634 5.53951 5.57691 Beta virt. eigenvalues -- 5.58666 5.58874 5.60893 5.62024 5.69380 Beta virt. eigenvalues -- 5.70561 5.73009 5.73446 5.78679 5.83777 Beta virt. eigenvalues -- 5.88003 5.88225 5.90788 5.91405 5.92953 Beta virt. eigenvalues -- 5.96877 5.98199 6.00404 6.01156 6.01782 Beta virt. eigenvalues -- 6.03915 6.07454 6.07902 6.10105 6.13002 Beta virt. eigenvalues -- 6.15202 6.17099 6.18404 6.29378 6.31360 Beta virt. eigenvalues -- 6.31974 6.36799 6.39159 6.40241 6.45487 Beta virt. eigenvalues -- 6.49238 6.52927 6.54877 6.55309 6.56897 Beta virt. eigenvalues -- 6.60294 6.63680 6.65954 6.66752 6.68747 Beta virt. eigenvalues -- 6.69798 6.70663 6.74009 6.74952 6.76885 Beta virt. eigenvalues -- 6.78909 6.80622 6.81572 6.83031 6.90430 Beta virt. eigenvalues -- 6.90888 6.93760 6.96527 6.97413 7.01708 Beta virt. eigenvalues -- 7.05912 7.06903 7.08189 7.12862 7.15405 Beta virt. eigenvalues -- 7.17197 7.18669 7.26580 7.27529 7.29918 Beta virt. eigenvalues -- 7.31637 7.37740 7.42273 7.47811 7.50091 Beta virt. eigenvalues -- 7.54012 7.68826 7.79797 7.84680 7.91440 Beta virt. eigenvalues -- 8.04088 8.23478 8.39647 8.44297 13.88814 Beta virt. eigenvalues -- 15.78607 15.93328 16.27625 17.50864 17.93317 Beta virt. eigenvalues -- 18.18109 18.21504 18.82217 19.78637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.286803 0.426884 0.426567 0.566760 -1.046555 -0.168046 2 H 0.426884 0.526857 -0.040115 -0.046226 -0.265585 0.027182 3 H 0.426567 -0.040115 0.415413 0.004284 -0.011133 -0.088180 4 H 0.566760 -0.046226 0.004284 0.521972 -0.115571 -0.015085 5 C -1.046555 -0.265585 -0.011133 -0.115571 8.526491 -0.991519 6 C -0.168046 0.027182 -0.088180 -0.015085 -0.991519 6.960018 7 H 0.072218 0.021799 0.001083 -0.004911 -0.352484 0.485486 8 C -0.151969 -0.036912 -0.004918 -0.005923 0.187871 -0.454222 9 H -0.003473 -0.008719 0.000413 0.000755 -0.034939 -0.200353 10 H -0.005433 0.006314 -0.000755 -0.000251 0.041008 -0.056209 11 C 0.041980 0.036981 0.000086 0.005714 -0.148857 0.075243 12 H -0.037850 -0.026453 -0.001421 0.001518 0.055229 -0.062206 13 H 0.017420 0.010446 0.000884 -0.000531 -0.041251 0.053462 14 H -0.008473 -0.010613 -0.000599 0.001627 -0.004933 -0.041468 15 C -0.226522 -0.038022 0.021262 -0.064222 -0.784894 0.016457 16 H 0.009323 -0.004628 0.003028 0.004835 0.042062 -0.072189 17 H -0.032731 -0.016706 0.001718 -0.001237 -0.030691 -0.008926 18 H -0.011424 0.011376 -0.002509 -0.033960 -0.306604 0.031969 19 O 0.066717 0.009063 0.007003 0.052581 -0.521405 0.186241 20 O 0.014844 0.002469 -0.002769 -0.006439 -0.200346 0.129050 21 O 0.093036 0.026251 0.009465 0.002063 -0.095573 -0.272889 22 O -0.031730 -0.002503 -0.002334 -0.000519 0.065561 -0.143073 23 H 0.014150 -0.002289 -0.000237 0.001240 -0.038787 0.030098 7 8 9 10 11 12 1 C 0.072218 -0.151969 -0.003473 -0.005433 0.041980 -0.037850 2 H 0.021799 -0.036912 -0.008719 0.006314 0.036981 -0.026453 3 H 0.001083 -0.004918 0.000413 -0.000755 0.000086 -0.001421 4 H -0.004911 -0.005923 0.000755 -0.000251 0.005714 0.001518 5 C -0.352484 0.187871 -0.034939 0.041008 -0.148857 0.055229 6 C 0.485486 -0.454222 -0.200353 -0.056209 0.075243 -0.062206 7 H 0.983219 -0.330221 -0.103849 0.029301 0.029886 -0.004523 8 C -0.330221 6.198721 0.572208 0.415167 -0.116543 0.088876 9 H -0.103849 0.572208 0.743753 -0.087798 -0.126287 0.021607 10 H 0.029301 0.415167 -0.087798 0.570378 -0.002487 -0.007349 11 C 0.029886 -0.116543 -0.126287 -0.002487 5.990236 0.233711 12 H -0.004523 0.088876 0.021607 -0.007349 0.233711 0.509735 13 H 0.003386 -0.129028 -0.033844 -0.019639 0.515975 -0.091311 14 H 0.000813 0.068912 0.007211 0.010228 0.346626 0.037051 15 C -0.101227 0.060570 0.025753 -0.012751 -0.024679 0.005309 16 H -0.037583 0.017689 0.003210 -0.007029 -0.002829 -0.000290 17 H -0.010919 0.011085 0.005542 -0.013433 -0.003276 0.009504 18 H 0.009357 0.003072 -0.000189 0.004314 -0.003921 -0.002491 19 O 0.102968 -0.014767 0.000204 -0.005065 0.006420 -0.000091 20 O -0.056750 -0.009607 0.002073 -0.000598 0.002176 -0.000728 21 O -0.158460 0.114159 0.061879 -0.017582 0.011812 0.004412 22 O 0.004653 -0.014330 -0.018018 0.007204 -0.004605 -0.000253 23 H -0.025655 0.014855 0.000293 0.001051 0.000594 -0.000164 13 14 15 16 17 18 1 C 0.017420 -0.008473 -0.226522 0.009323 -0.032731 -0.011424 2 H 0.010446 -0.010613 -0.038022 -0.004628 -0.016706 0.011376 3 H 0.000884 -0.000599 0.021262 0.003028 0.001718 -0.002509 4 H -0.000531 0.001627 -0.064222 0.004835 -0.001237 -0.033960 5 C -0.041251 -0.004933 -0.784894 0.042062 -0.030691 -0.306604 6 C 0.053462 -0.041468 0.016457 -0.072189 -0.008926 0.031969 7 H 0.003386 0.000813 -0.101227 -0.037583 -0.010919 0.009357 8 C -0.129028 0.068912 0.060570 0.017689 0.011085 0.003072 9 H -0.033844 0.007211 0.025753 0.003210 0.005542 -0.000189 10 H -0.019639 0.010228 -0.012751 -0.007029 -0.013433 0.004314 11 C 0.515975 0.346626 -0.024679 -0.002829 -0.003276 -0.003921 12 H -0.091311 0.037051 0.005309 -0.000290 0.009504 -0.002491 13 H 0.585663 -0.062194 -0.001000 -0.001136 -0.002443 0.000567 14 H -0.062194 0.402100 0.002786 0.000109 0.000857 -0.000730 15 C -0.001000 0.002786 7.294465 0.346765 0.377850 0.660054 16 H -0.001136 0.000109 0.346765 0.417511 -0.007900 -0.080155 17 H -0.002443 0.000857 0.377850 -0.007900 0.413273 -0.009546 18 H 0.000567 -0.000730 0.660054 -0.080155 -0.009546 0.638455 19 O 0.001033 0.000134 -0.051784 0.001310 -0.003844 -0.034843 20 O 0.000457 -0.000237 -0.002752 0.027265 -0.001014 -0.003460 21 O -0.004647 0.014705 -0.001933 0.002828 0.000156 -0.000680 22 O -0.002129 0.002027 0.004183 -0.000034 0.000720 0.000227 23 H -0.000224 -0.000217 -0.001794 -0.000223 0.000476 -0.000474 19 20 21 22 23 1 C 0.066717 0.014844 0.093036 -0.031730 0.014150 2 H 0.009063 0.002469 0.026251 -0.002503 -0.002289 3 H 0.007003 -0.002769 0.009465 -0.002334 -0.000237 4 H 0.052581 -0.006439 0.002063 -0.000519 0.001240 5 C -0.521405 -0.200346 -0.095573 0.065561 -0.038787 6 C 0.186241 0.129050 -0.272889 -0.143073 0.030098 7 H 0.102968 -0.056750 -0.158460 0.004653 -0.025655 8 C -0.014767 -0.009607 0.114159 -0.014330 0.014855 9 H 0.000204 0.002073 0.061879 -0.018018 0.000293 10 H -0.005065 -0.000598 -0.017582 0.007204 0.001051 11 C 0.006420 0.002176 0.011812 -0.004605 0.000594 12 H -0.000091 -0.000728 0.004412 -0.000253 -0.000164 13 H 0.001033 0.000457 -0.004647 -0.002129 -0.000224 14 H 0.000134 -0.000237 0.014705 0.002027 -0.000217 15 C -0.051784 -0.002752 -0.001933 0.004183 -0.001794 16 H 0.001310 0.027265 0.002828 -0.000034 -0.000223 17 H -0.003844 -0.001014 0.000156 0.000720 0.000476 18 H -0.034843 -0.003460 -0.000680 0.000227 -0.000474 19 O 8.838565 -0.312627 0.001361 -0.022505 -0.003031 20 O -0.312627 8.847206 0.005285 0.007298 0.006923 21 O 0.001361 0.005285 8.967451 -0.212083 0.020065 22 O -0.022505 0.007298 -0.212083 8.606602 0.184287 23 H -0.003031 0.006923 0.020065 0.184287 0.583482 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013506 -0.006460 0.000508 0.005503 0.006078 -0.012213 2 H -0.006460 -0.006430 0.008819 -0.001135 0.020728 -0.012546 3 H 0.000508 0.008819 0.006238 -0.012004 -0.003186 -0.004240 4 H 0.005503 -0.001135 -0.012004 0.019101 -0.026469 0.009344 5 C 0.006078 0.020728 -0.003186 -0.026469 -0.081702 0.058858 6 C -0.012213 -0.012546 -0.004240 0.009344 0.058858 0.078156 7 H -0.000010 -0.000055 0.002917 -0.001786 0.053126 -0.092137 8 C -0.002729 0.001426 -0.000098 -0.002355 -0.041488 0.014288 9 H -0.001415 -0.000579 -0.000452 0.000148 -0.007257 0.001749 10 H -0.001004 -0.000383 0.000009 -0.000186 -0.003749 -0.004927 11 C 0.000647 -0.000033 0.000068 0.000941 0.008354 -0.001221 12 H -0.000541 -0.000041 -0.000336 -0.000027 -0.003380 0.001977 13 H 0.000183 0.000285 0.000160 0.000068 0.002844 -0.000372 14 H -0.000488 -0.001728 -0.000608 0.000128 -0.001039 -0.004877 15 C -0.001492 -0.001353 -0.000107 0.003041 -0.019984 0.013542 16 H 0.003702 0.000990 -0.000346 0.000658 -0.005634 0.014993 17 H -0.004507 -0.001156 0.000479 -0.001388 0.011850 -0.010555 18 H 0.000886 -0.000704 0.000012 0.001769 -0.006981 0.000720 19 O 0.011169 0.000268 0.000751 0.007764 0.019915 -0.044345 20 O -0.004545 -0.000403 -0.000169 -0.001236 0.008709 0.021806 21 O 0.000520 0.000325 0.002410 -0.001041 0.006534 -0.016138 22 O 0.000138 -0.000158 -0.000579 0.000442 -0.007110 0.007589 23 H 0.000430 -0.000007 0.000083 0.000143 -0.001910 0.001124 7 8 9 10 11 12 1 C -0.000010 -0.002729 -0.001415 -0.001004 0.000647 -0.000541 2 H -0.000055 0.001426 -0.000579 -0.000383 -0.000033 -0.000041 3 H 0.002917 -0.000098 -0.000452 0.000009 0.000068 -0.000336 4 H -0.001786 -0.002355 0.000148 -0.000186 0.000941 -0.000027 5 C 0.053126 -0.041488 -0.007257 -0.003749 0.008354 -0.003380 6 C -0.092137 0.014288 0.001749 -0.004927 -0.001221 0.001977 7 H 0.063881 -0.013421 -0.020824 -0.005474 0.004037 -0.000422 8 C -0.013421 0.027581 0.008802 0.008257 -0.008181 0.000691 9 H -0.020824 0.008802 0.031422 0.002875 -0.011121 0.001419 10 H -0.005474 0.008257 0.002875 0.001800 -0.001030 0.000597 11 C 0.004037 -0.008181 -0.011121 -0.001030 0.012100 -0.001137 12 H -0.000422 0.000691 0.001419 0.000597 -0.001137 0.000241 13 H 0.000817 -0.000952 -0.005282 -0.000792 0.003083 -0.001511 14 H -0.001159 0.005745 0.003699 0.000887 -0.005374 0.001909 15 C 0.003690 -0.001532 0.001546 0.003188 -0.001194 0.000730 16 H -0.001848 -0.004277 0.000859 0.000820 -0.000161 -0.000027 17 H 0.001050 0.003086 -0.000162 -0.001910 -0.000234 -0.000079 18 H -0.000345 0.000404 0.000002 0.000514 0.000110 0.000016 19 O 0.019241 -0.000781 -0.001680 -0.000461 -0.000471 -0.000045 20 O -0.024682 0.004183 0.001298 0.000545 0.000034 0.000038 21 O 0.007124 -0.000416 -0.002836 0.000127 0.000539 0.000094 22 O -0.004867 0.001220 0.000273 0.000182 0.000157 0.000000 23 H -0.000369 -0.000438 0.000074 -0.000018 0.000051 -0.000022 13 14 15 16 17 18 1 C 0.000183 -0.000488 -0.001492 0.003702 -0.004507 0.000886 2 H 0.000285 -0.001728 -0.001353 0.000990 -0.001156 -0.000704 3 H 0.000160 -0.000608 -0.000107 -0.000346 0.000479 0.000012 4 H 0.000068 0.000128 0.003041 0.000658 -0.001388 0.001769 5 C 0.002844 -0.001039 -0.019984 -0.005634 0.011850 -0.006981 6 C -0.000372 -0.004877 0.013542 0.014993 -0.010555 0.000720 7 H 0.000817 -0.001159 0.003690 -0.001848 0.001050 -0.000345 8 C -0.000952 0.005745 -0.001532 -0.004277 0.003086 0.000404 9 H -0.005282 0.003699 0.001546 0.000859 -0.000162 0.000002 10 H -0.000792 0.000887 0.003188 0.000820 -0.001910 0.000514 11 C 0.003083 -0.005374 -0.001194 -0.000161 -0.000234 0.000110 12 H -0.001511 0.001909 0.000730 -0.000027 -0.000079 0.000016 13 H 0.006538 -0.004786 -0.000659 -0.000047 -0.000003 -0.000017 14 H -0.004786 0.006924 0.001148 -0.000032 -0.000162 0.000110 15 C -0.000659 0.001148 0.015144 -0.008467 0.005929 0.002148 16 H -0.000047 -0.000032 -0.008467 -0.003438 0.003784 -0.000377 17 H -0.000003 -0.000162 0.005929 0.003784 -0.003981 -0.001749 18 H -0.000017 0.000110 0.002148 -0.000377 -0.001749 0.001980 19 O -0.000015 0.000001 -0.013187 0.002872 0.000048 -0.002071 20 O -0.000019 -0.000011 -0.000787 -0.007517 0.001411 -0.001358 21 O 0.000080 -0.000119 0.000171 -0.000061 -0.000305 0.000055 22 O -0.000009 0.000168 0.000353 0.000043 -0.000009 0.000082 23 H 0.000011 -0.000014 0.000074 -0.000020 0.000038 -0.000006 19 20 21 22 23 1 C 0.011169 -0.004545 0.000520 0.000138 0.000430 2 H 0.000268 -0.000403 0.000325 -0.000158 -0.000007 3 H 0.000751 -0.000169 0.002410 -0.000579 0.000083 4 H 0.007764 -0.001236 -0.001041 0.000442 0.000143 5 C 0.019915 0.008709 0.006534 -0.007110 -0.001910 6 C -0.044345 0.021806 -0.016138 0.007589 0.001124 7 H 0.019241 -0.024682 0.007124 -0.004867 -0.000369 8 C -0.000781 0.004183 -0.000416 0.001220 -0.000438 9 H -0.001680 0.001298 -0.002836 0.000273 0.000074 10 H -0.000461 0.000545 0.000127 0.000182 -0.000018 11 C -0.000471 0.000034 0.000539 0.000157 0.000051 12 H -0.000045 0.000038 0.000094 0.000000 -0.000022 13 H -0.000015 -0.000019 0.000080 -0.000009 0.000011 14 H 0.000001 -0.000011 -0.000119 0.000168 -0.000014 15 C -0.013187 -0.000787 0.000171 0.000353 0.000074 16 H 0.002872 -0.007517 -0.000061 0.000043 -0.000020 17 H 0.000048 0.001411 -0.000305 -0.000009 0.000038 18 H -0.002071 -0.001358 0.000055 0.000082 -0.000006 19 O 0.459732 -0.177180 0.002648 -0.002958 0.000827 20 O -0.177180 0.889954 -0.002382 0.003847 0.000118 21 O 0.002648 -0.002382 0.004942 -0.001103 -0.000023 22 O -0.002958 0.003847 -0.001103 0.005338 0.000858 23 H 0.000827 0.000118 -0.000023 0.000858 -0.001761 Mulliken charges and spin densities: 1 2 1 C -1.312497 0.007867 2 H 0.393150 -0.000332 3 H 0.263763 0.000328 4 H 0.131525 0.001423 5 C 2.072905 -0.012893 6 C 0.579160 0.020576 7 H 0.442412 -0.011516 8 C -0.484743 -0.000984 9 H 0.172568 0.002558 10 H 0.151413 -0.000134 11 C -0.863956 -0.000036 12 H 0.268174 0.000144 13 H 0.200081 -0.000395 14 H 0.234277 0.000322 15 C -1.503870 0.001943 16 H 0.338063 -0.003532 17 H 0.321485 0.001476 18 H 0.131593 -0.004800 19 O -0.303635 0.282044 20 O -0.447720 0.711654 21 O -0.571081 0.001145 22 O -0.428647 0.003897 23 H 0.215580 -0.000757 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.524060 0.009286 5 C 2.072905 -0.012893 6 C 1.021572 0.009060 8 C -0.160761 0.001441 11 C -0.161424 0.000036 15 C -0.712729 -0.004913 19 O -0.303635 0.282044 20 O -0.447720 0.711654 21 O -0.571081 0.001145 22 O -0.213066 0.003140 APT charges: 1 1 C -0.028606 2 H 0.026252 3 H 0.018160 4 H 0.006854 5 C 0.361063 6 C 0.352042 7 H -0.005959 8 C 0.087445 9 H -0.021002 10 H -0.020535 11 C 0.033122 12 H -0.016613 13 H -0.015991 14 H 0.009819 15 C -0.030967 16 H 0.020474 17 H 0.022079 18 H 0.003463 19 O -0.329621 20 O -0.120507 21 O -0.328204 22 O -0.262359 23 H 0.239592 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022660 5 C 0.361063 6 C 0.346083 8 C 0.045907 11 C 0.010336 15 C 0.015050 19 O -0.329621 20 O -0.120507 21 O -0.328204 22 O -0.022767 Electronic spatial extent (au): = 1484.3353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8974 Y= -2.7437 Z= 0.8033 Tot= 3.4312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7246 YY= -64.5070 ZZ= -59.3717 XY= -1.8402 XZ= -4.0991 YZ= 0.5557 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8568 YY= -1.6392 ZZ= 3.4961 XY= -1.8402 XZ= -4.0991 YZ= 0.5557 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1047 YYY= -6.8413 ZZZ= -0.0790 XYY= -11.3685 XXY= 7.3269 XXZ= 3.9401 XZZ= -4.2586 YZZ= 5.7102 YYZ= 2.4938 XYZ= -3.3170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -941.0400 YYYY= -668.8708 ZZZZ= -332.4222 XXXY= -4.7464 XXXZ= -16.8344 YYYX= -0.7333 YYYZ= 5.9867 ZZZX= 1.8056 ZZZY= 4.7018 XXYY= -243.7666 XXZZ= -209.6727 YYZZ= -154.4226 XXYZ= 3.3298 YYXZ= -7.7873 ZZXY= -0.2927 N-N= 6.222545497861D+02 E-N=-2.502112322242D+03 KE= 5.340838216025D+02 Exact polarizability: 101.852 -3.630 90.417 2.499 0.069 87.220 Approx polarizability: 104.502 -4.369 96.368 4.034 0.069 99.701 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00081 -0.91496 -0.32648 -0.30520 2 H(1) -0.00049 -2.17108 -0.77469 -0.72419 3 H(1) -0.00009 -0.40982 -0.14623 -0.13670 4 H(1) -0.00009 -0.41200 -0.14701 -0.13743 5 C(13) -0.00933 -10.48825 -3.74247 -3.49850 6 C(13) 0.00255 2.86502 1.02231 0.95567 7 H(1) -0.00033 -1.45518 -0.51924 -0.48539 8 C(13) -0.00037 -0.41176 -0.14692 -0.13735 9 H(1) 0.00038 1.68625 0.60170 0.56247 10 H(1) -0.00001 -0.03462 -0.01235 -0.01155 11 C(13) 0.00030 0.33383 0.11912 0.11136 12 H(1) 0.00000 0.00859 0.00306 0.00286 13 H(1) -0.00002 -0.09883 -0.03527 -0.03297 14 H(1) -0.00001 -0.04285 -0.01529 -0.01429 15 C(13) 0.00239 2.69102 0.96022 0.89763 16 H(1) -0.00009 -0.40589 -0.14483 -0.13539 17 H(1) -0.00050 -2.22681 -0.79458 -0.74278 18 H(1) -0.00022 -0.99038 -0.35339 -0.33036 19 O(17) 0.03877 -23.49939 -8.38517 -7.83855 20 O(17) 0.03960 -24.00545 -8.56574 -8.00736 21 O(17) 0.00022 -0.13329 -0.04756 -0.04446 22 O(17) -0.00145 0.87857 0.31350 0.29306 23 H(1) -0.00019 -0.87115 -0.31085 -0.29058 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002704 -0.003264 0.000560 2 Atom 0.002013 -0.001767 -0.000246 3 Atom 0.000542 -0.003987 0.003445 4 Atom -0.002015 -0.002419 0.004435 5 Atom 0.011953 -0.005668 -0.006285 6 Atom 0.002069 -0.004025 0.001956 7 Atom 0.013307 -0.008317 -0.004991 8 Atom 0.004505 -0.002622 -0.001882 9 Atom 0.002455 -0.001190 -0.001265 10 Atom 0.003142 -0.001727 -0.001414 11 Atom 0.002350 -0.001281 -0.001069 12 Atom 0.001963 -0.000929 -0.001033 13 Atom 0.001398 -0.000695 -0.000703 14 Atom 0.001872 -0.001054 -0.000818 15 Atom -0.003384 0.008045 -0.004661 16 Atom 0.002109 0.001466 -0.003574 17 Atom 0.002874 0.000232 -0.003106 18 Atom -0.003161 0.008671 -0.005510 19 Atom -0.535483 1.336090 -0.800607 20 Atom -1.071262 2.522307 -1.451045 21 Atom 0.000170 -0.003868 0.003698 22 Atom -0.009439 0.009785 -0.000345 23 Atom -0.005188 0.009048 -0.003860 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001122 0.007527 -0.001218 2 Atom -0.001391 0.003240 -0.001059 3 Atom 0.000853 0.006228 0.000946 4 Atom -0.002499 0.005062 -0.004765 5 Atom -0.004639 0.003452 -0.001651 6 Atom 0.008819 -0.008630 -0.016374 7 Atom 0.007456 -0.006392 -0.003129 8 Atom 0.000494 -0.001493 -0.000264 9 Atom 0.000867 -0.001032 -0.000274 10 Atom -0.000896 -0.001696 0.000371 11 Atom -0.000263 0.000541 -0.000078 12 Atom -0.000811 0.000654 -0.000180 13 Atom -0.000117 0.000052 -0.000008 14 Atom 0.000305 0.000809 0.000082 15 Atom -0.010572 -0.000573 0.011284 16 Atom -0.009598 -0.004383 0.004543 17 Atom -0.004570 0.000288 0.000294 18 Atom -0.006264 0.000831 -0.001846 19 Atom 0.669001 -0.105542 -0.294571 20 Atom 1.312680 -0.197625 -0.544919 21 Atom 0.006069 -0.002051 -0.005113 22 Atom 0.007294 -0.002689 -0.010382 23 Atom 0.006059 0.002072 0.006270 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0060 -0.803 -0.287 -0.268 -0.6477 0.0726 0.7584 1 C(13) Bbb -0.0035 -0.465 -0.166 -0.155 0.1446 0.9891 0.0289 Bcc 0.0094 1.268 0.452 0.423 0.7480 -0.1284 0.6511 Baa -0.0026 -1.365 -0.487 -0.455 -0.5366 0.1645 0.8276 2 H(1) Bbb -0.0022 -1.186 -0.423 -0.396 0.3057 0.9521 0.0090 Bcc 0.0048 2.551 0.910 0.851 0.7865 -0.2578 0.5612 Baa -0.0044 -2.360 -0.842 -0.787 0.7735 -0.2506 -0.5822 3 H(1) Bbb -0.0041 -2.185 -0.780 -0.729 0.1363 0.9628 -0.2334 Bcc 0.0085 4.545 1.622 1.516 0.6190 0.1011 0.7788 Baa -0.0049 -2.615 -0.933 -0.872 -0.4165 0.6982 0.5822 4 H(1) Bbb -0.0047 -2.516 -0.898 -0.839 0.7974 0.5882 -0.1349 Bcc 0.0096 5.131 1.831 1.712 0.4366 -0.4081 0.8018 Baa -0.0077 -1.029 -0.367 -0.343 0.0317 0.6794 0.7331 5 C(13) Bbb -0.0061 -0.823 -0.294 -0.275 0.3026 0.6925 -0.6549 Bcc 0.0138 1.852 0.661 0.618 0.9526 -0.2426 0.1837 Baa -0.0178 -2.386 -0.851 -0.796 -0.0809 0.7842 0.6152 6 C(13) Bbb -0.0051 -0.683 -0.244 -0.228 0.8570 -0.2604 0.4447 Bcc 0.0229 3.069 1.095 1.024 -0.5089 -0.5632 0.6510 Baa -0.0109 -5.831 -2.081 -1.945 -0.2215 0.9406 0.2572 7 H(1) Bbb -0.0069 -3.668 -1.309 -1.224 0.3536 -0.1683 0.9201 Bcc 0.0178 9.499 3.389 3.169 0.9088 0.2948 -0.2953 Baa -0.0027 -0.363 -0.130 -0.121 -0.0035 0.9542 0.2990 8 C(13) Bbb -0.0022 -0.291 -0.104 -0.097 0.2293 -0.2903 0.9290 Bcc 0.0049 0.654 0.233 0.218 0.9733 0.0719 -0.2178 Baa -0.0015 -0.825 -0.294 -0.275 0.1815 0.2832 0.9417 9 H(1) Bbb -0.0014 -0.734 -0.262 -0.245 -0.2730 0.9345 -0.2284 Bcc 0.0029 1.559 0.556 0.520 0.9447 0.2157 -0.2470 Baa -0.0020 -1.075 -0.384 -0.359 0.1950 -0.4878 0.8509 10 H(1) Bbb -0.0019 -0.990 -0.353 -0.330 0.2970 0.8562 0.4228 Bcc 0.0039 2.065 0.737 0.689 0.9347 -0.1703 -0.3118 Baa -0.0013 -0.176 -0.063 -0.059 0.0341 0.9702 0.2400 11 C(13) Bbb -0.0011 -0.154 -0.055 -0.051 -0.1659 -0.2313 0.9586 Bcc 0.0025 0.329 0.117 0.110 0.9856 -0.0725 0.1530 Baa -0.0012 -0.626 -0.223 -0.209 -0.1197 0.3004 0.9463 12 H(1) Bbb -0.0011 -0.608 -0.217 -0.203 0.2947 0.9209 -0.2550 Bcc 0.0023 1.234 0.440 0.412 0.9481 -0.2483 0.1988 Baa -0.0007 -0.378 -0.135 -0.126 0.0131 0.5923 0.8056 13 H(1) Bbb -0.0007 -0.372 -0.133 -0.124 0.0597 0.8038 -0.5920 Bcc 0.0014 0.750 0.268 0.250 0.9981 -0.0558 0.0248 Baa -0.0011 -0.579 -0.207 -0.193 -0.1093 0.9937 0.0251 14 H(1) Bbb -0.0010 -0.556 -0.199 -0.186 -0.2620 -0.0532 0.9636 Bcc 0.0021 1.136 0.405 0.379 0.9589 0.0987 0.2662 Baa -0.0143 -1.913 -0.683 -0.638 -0.5194 -0.5688 0.6377 15 C(13) Bbb -0.0045 -0.608 -0.217 -0.203 0.7541 0.0461 0.6552 Bcc 0.0188 2.521 0.900 0.841 -0.4021 0.8212 0.4050 Baa -0.0078 -4.182 -1.492 -1.395 0.6680 0.7375 -0.0991 16 H(1) Bbb -0.0059 -3.125 -1.115 -1.042 0.3180 -0.1626 0.9340 Bcc 0.0137 7.307 2.607 2.437 0.6728 -0.6555 -0.3431 Baa -0.0036 -1.903 -0.679 -0.635 -0.4522 -0.5955 0.6640 17 H(1) Bbb -0.0027 -1.464 -0.522 -0.488 0.3955 0.5334 0.7477 Bcc 0.0063 3.367 1.201 1.123 0.7994 -0.6007 0.0057 Baa -0.0059 -3.132 -1.118 -1.045 0.8992 0.3549 -0.2560 18 H(1) Bbb -0.0057 -3.063 -1.093 -1.022 0.1918 0.2063 0.9595 Bcc 0.0116 6.195 2.210 2.066 -0.3933 0.9119 -0.1174 Baa -0.8427 60.975 21.757 20.339 0.1461 0.0883 0.9853 19 O(17) Bbb -0.7488 54.186 19.335 18.075 0.9416 -0.3178 -0.1111 Bcc 1.5915 -115.161 -41.092 -38.414 0.3034 0.9440 -0.1296 Baa -1.5357 111.121 39.651 37.066 0.4726 -0.0346 0.8806 20 O(17) Bbb -1.4900 107.818 38.472 35.964 0.8256 -0.3321 -0.4562 Bcc 3.0257 -218.938 -78.123 -73.030 0.3082 0.9426 -0.1283 Baa -0.0090 0.653 0.233 0.218 -0.4923 0.8322 0.2551 21 O(17) Bbb 0.0000 0.000 0.000 0.000 0.7044 0.2088 0.6783 Bcc 0.0090 -0.654 -0.233 -0.218 -0.5112 -0.5136 0.6891 Baa -0.0120 0.867 0.309 0.289 0.9255 -0.3625 -0.1096 22 O(17) Bbb -0.0064 0.462 0.165 0.154 0.2707 0.4307 0.8609 Bcc 0.0184 -1.329 -0.474 -0.443 0.2649 0.8265 -0.4967 Baa -0.0075 -3.978 -1.419 -1.327 0.9023 -0.3960 0.1705 23 H(1) Bbb -0.0063 -3.359 -1.199 -1.120 -0.2891 -0.2621 0.9207 Bcc 0.0138 7.337 2.618 2.447 0.3199 0.8800 0.3509 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.2649 -0.0008 -0.0006 -0.0002 6.0002 8.1972 Low frequencies --- 62.2722 109.4284 115.4712 Diagonal vibrational polarizability: 12.2915373 35.6094140 29.5789598 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 -- 62.2548 109.4049 115.4647 Red. masses -- 4.1309 3.2538 3.5051 Frc consts -- 0.0094 0.0229 0.0275 IR Inten -- 1.2349 2.2789 3.1493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.19 0.04 0.00 0.01 -0.02 -0.09 -0.07 0.01 2 1 -0.02 0.40 0.12 -0.06 -0.16 -0.02 -0.01 0.11 0.01 3 1 -0.30 0.20 0.00 0.19 0.04 -0.06 -0.28 -0.11 0.06 4 1 0.01 0.08 0.04 -0.10 0.15 0.04 0.02 -0.22 -0.05 5 6 -0.02 0.05 0.02 -0.02 -0.02 -0.01 -0.05 -0.03 0.01 6 6 -0.02 0.04 -0.01 0.01 -0.07 -0.06 -0.02 -0.03 0.04 7 1 -0.05 0.07 0.02 0.01 -0.10 -0.07 -0.04 0.05 0.08 8 6 -0.05 -0.01 -0.08 0.01 -0.09 -0.02 -0.05 -0.03 -0.03 9 1 -0.04 -0.02 -0.08 -0.05 -0.18 -0.21 -0.15 -0.10 -0.21 10 1 -0.12 0.00 -0.09 0.05 -0.24 0.16 -0.06 -0.16 0.11 11 6 -0.03 -0.08 -0.13 0.05 0.22 0.06 0.06 0.23 -0.05 12 1 -0.11 -0.03 -0.07 0.13 0.29 0.25 0.13 0.32 0.18 13 1 -0.06 -0.21 -0.19 0.05 0.23 0.07 0.03 0.19 -0.12 14 1 0.10 -0.04 -0.16 -0.03 0.38 -0.09 0.09 0.40 -0.21 15 6 0.08 -0.01 0.13 -0.08 -0.04 0.03 -0.05 -0.03 -0.01 16 1 0.13 -0.11 0.11 -0.11 -0.07 0.03 0.06 -0.02 -0.03 17 1 0.10 0.04 0.22 -0.09 -0.08 0.02 -0.07 -0.07 0.09 18 1 0.09 0.00 0.15 -0.09 0.00 0.07 -0.12 0.00 -0.08 19 8 -0.05 -0.03 -0.11 -0.01 0.02 -0.01 -0.04 0.00 -0.02 20 8 0.04 -0.11 -0.15 0.03 0.17 -0.02 -0.06 -0.11 -0.02 21 8 0.09 0.02 0.00 0.05 -0.04 -0.11 0.05 -0.08 0.11 22 8 0.02 -0.03 0.26 -0.06 -0.15 0.13 0.22 0.12 -0.03 23 1 0.14 -0.10 0.34 0.08 -0.25 0.22 0.08 0.24 -0.11 4 5 6 A A A Frequencies -- 129.8315 176.8233 199.1754 Red. masses -- 6.6571 1.3642 1.9512 Frc consts -- 0.0661 0.0251 0.0456 IR Inten -- 1.4335 4.5163 5.6002 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.09 -0.01 0.01 0.00 -0.04 -0.03 0.04 2 1 -0.02 -0.09 -0.11 0.18 0.51 0.00 -0.18 -0.39 0.04 3 1 0.16 0.04 -0.09 -0.51 -0.06 0.08 0.32 0.01 -0.01 4 1 -0.04 0.12 -0.08 0.31 -0.37 -0.08 -0.28 0.24 0.06 5 6 -0.01 0.08 -0.08 0.00 0.01 0.00 0.00 0.01 0.03 6 6 0.07 0.04 -0.08 0.03 -0.01 0.01 0.04 0.00 0.05 7 1 0.12 0.03 -0.13 0.05 -0.02 -0.01 0.04 0.01 0.05 8 6 0.09 -0.03 0.05 0.03 -0.02 0.02 0.03 0.03 0.00 9 1 0.17 -0.07 0.04 0.02 -0.02 0.00 -0.01 0.03 -0.01 10 1 0.14 -0.07 0.09 0.02 -0.02 0.03 -0.03 0.04 -0.01 11 6 -0.01 0.00 0.17 0.08 -0.02 -0.02 0.11 -0.01 -0.10 12 1 0.01 -0.03 0.11 0.09 -0.01 0.01 -0.02 0.09 0.07 13 1 0.05 0.08 0.28 0.06 -0.04 -0.08 0.03 -0.27 -0.25 14 1 -0.15 -0.03 0.19 0.15 0.00 -0.04 0.37 0.10 -0.21 15 6 -0.09 0.10 -0.13 -0.03 0.02 -0.01 -0.06 0.01 0.03 16 1 0.02 0.15 -0.14 0.11 0.04 -0.04 -0.07 0.01 0.03 17 1 -0.14 0.01 -0.04 -0.08 -0.06 0.11 -0.07 -0.02 0.02 18 1 -0.20 0.16 -0.22 -0.14 0.07 -0.11 -0.08 0.04 0.04 19 8 0.03 0.19 -0.01 0.01 0.06 0.00 0.03 0.12 -0.03 20 8 -0.25 -0.37 0.11 -0.01 0.03 0.02 0.03 -0.06 -0.04 21 8 0.12 0.05 -0.12 -0.02 -0.01 0.01 -0.05 0.00 0.08 22 8 0.01 -0.05 0.14 -0.06 -0.07 -0.02 -0.06 -0.04 -0.01 23 1 0.09 -0.25 0.11 -0.10 -0.17 -0.11 -0.18 -0.20 -0.23 7 8 9 A A A Frequencies -- 234.1551 255.2855 281.9011 Red. masses -- 1.6494 1.5051 1.5435 Frc consts -- 0.0533 0.0578 0.0723 IR Inten -- 10.1842 2.1956 58.3021 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.03 -0.04 0.06 -0.03 0.00 0.06 -0.02 2 1 0.10 0.10 -0.09 -0.02 0.11 0.01 -0.03 0.03 0.06 3 1 0.04 0.05 -0.05 -0.09 0.07 -0.06 0.00 0.09 -0.08 4 1 0.14 0.01 0.03 -0.02 0.04 -0.01 -0.05 0.11 -0.01 5 6 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.04 -0.01 -0.03 6 6 0.00 -0.02 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 7 1 0.00 0.02 -0.01 0.07 0.02 -0.03 -0.02 0.04 -0.02 8 6 0.01 0.05 -0.02 0.06 0.02 0.03 -0.02 -0.01 -0.04 9 1 -0.01 0.10 0.04 0.05 0.05 0.07 0.02 -0.04 -0.05 10 1 0.05 0.08 -0.08 0.09 0.06 -0.01 -0.01 -0.04 -0.02 11 6 -0.03 0.02 0.00 0.07 -0.01 0.01 -0.10 0.01 0.03 12 1 0.17 -0.16 -0.30 -0.01 0.06 0.11 -0.24 0.10 0.17 13 1 0.05 0.42 0.12 0.04 -0.16 -0.05 -0.09 -0.20 0.07 14 1 -0.33 -0.20 0.21 0.21 0.06 -0.06 -0.02 0.12 -0.08 15 6 -0.09 -0.06 0.07 0.02 -0.01 -0.01 0.10 -0.02 -0.02 16 1 -0.30 -0.15 0.11 -0.47 -0.07 0.09 0.25 -0.03 -0.05 17 1 -0.05 -0.02 -0.08 0.17 0.23 -0.44 0.08 -0.02 0.13 18 1 0.03 -0.05 0.27 0.39 -0.19 0.32 0.03 -0.01 -0.11 19 8 0.03 0.07 -0.04 -0.04 -0.05 -0.01 0.03 0.00 0.01 20 8 0.02 -0.02 -0.04 -0.11 0.03 0.03 -0.04 0.04 0.05 21 8 -0.03 -0.07 0.07 0.01 -0.02 0.02 -0.02 -0.05 0.04 22 8 0.03 0.01 0.03 0.02 -0.02 -0.01 0.04 0.01 0.03 23 1 -0.15 -0.19 -0.26 0.00 -0.02 -0.03 -0.30 -0.47 -0.57 10 11 12 A A A Frequencies -- 293.0379 298.6957 330.1529 Red. masses -- 1.7417 2.5201 1.8037 Frc consts -- 0.0881 0.1325 0.1158 IR Inten -- 0.8937 2.3781 22.0659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.02 0.18 0.13 -0.10 0.02 0.00 0.05 2 1 -0.15 -0.13 0.05 0.18 0.08 -0.25 0.02 -0.02 -0.02 3 1 0.08 0.09 -0.05 0.36 0.19 -0.20 0.07 0.00 0.07 4 1 -0.22 0.21 0.04 0.24 0.23 0.12 0.04 0.00 0.07 5 6 -0.02 0.00 0.00 -0.03 0.00 -0.05 -0.02 0.04 0.06 6 6 0.02 -0.02 0.02 -0.02 0.02 0.00 -0.01 0.02 0.05 7 1 0.04 -0.01 0.01 0.06 0.07 -0.04 -0.01 0.00 0.04 8 6 0.04 0.03 0.00 0.00 -0.05 0.09 -0.06 -0.13 0.03 9 1 -0.01 0.08 0.05 0.03 -0.10 0.02 -0.06 -0.22 -0.13 10 1 0.07 0.07 -0.06 -0.04 -0.09 0.14 -0.14 -0.21 0.13 11 6 0.10 0.00 -0.05 0.09 -0.04 0.03 0.04 -0.01 -0.02 12 1 0.32 -0.18 -0.32 0.10 0.01 0.13 0.26 -0.09 -0.09 13 1 0.13 0.39 -0.02 0.02 -0.14 -0.11 0.04 0.25 -0.04 14 1 -0.13 -0.21 0.15 0.26 0.03 -0.03 -0.10 -0.07 0.04 15 6 0.08 0.00 0.01 -0.07 -0.03 -0.01 0.02 0.12 -0.07 16 1 0.38 0.01 -0.05 0.15 -0.03 -0.06 -0.16 0.24 -0.02 17 1 0.03 -0.04 0.28 -0.17 -0.19 0.20 0.07 0.20 -0.28 18 1 -0.08 0.03 -0.19 -0.28 0.11 -0.13 0.15 -0.01 -0.05 19 8 -0.06 -0.03 0.00 -0.07 -0.11 -0.02 -0.06 -0.05 0.02 20 8 -0.11 0.05 0.03 -0.03 0.01 -0.04 0.05 -0.02 -0.04 21 8 0.02 -0.03 0.02 -0.06 -0.01 0.07 0.03 0.05 -0.02 22 8 0.02 -0.05 -0.03 -0.01 0.06 0.02 0.00 0.01 0.01 23 1 0.02 -0.02 -0.01 -0.04 0.13 0.03 -0.21 -0.38 -0.42 13 14 15 A A A Frequencies -- 347.7154 366.2248 414.1815 Red. masses -- 3.1492 2.5213 3.5722 Frc consts -- 0.2243 0.1992 0.3610 IR Inten -- 30.9222 5.1424 1.1632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.17 -0.03 -0.05 0.07 0.07 0.13 -0.11 -0.02 2 1 -0.02 -0.18 -0.10 -0.05 0.11 0.19 0.15 -0.14 -0.29 3 1 -0.04 -0.24 0.12 -0.11 0.12 -0.05 0.22 -0.22 0.22 4 1 0.00 -0.26 -0.13 -0.08 0.12 0.10 0.24 -0.24 -0.04 5 6 -0.02 -0.02 -0.02 0.01 -0.04 0.04 -0.04 0.10 0.03 6 6 -0.01 0.03 -0.03 0.02 -0.02 -0.01 0.04 0.08 0.04 7 1 0.03 -0.07 -0.09 -0.02 -0.06 0.00 0.02 0.17 0.09 8 6 0.04 0.03 0.05 0.06 0.14 -0.02 0.00 0.09 -0.03 9 1 0.05 0.05 0.08 0.02 0.29 0.17 0.01 0.14 0.06 10 1 0.06 0.05 0.03 0.18 0.26 -0.16 0.01 0.14 -0.09 11 6 0.10 -0.03 0.00 0.00 0.02 0.00 -0.09 0.03 0.01 12 1 0.11 -0.05 -0.03 -0.15 0.04 -0.03 -0.25 0.09 0.07 13 1 0.06 -0.03 -0.08 0.00 -0.10 0.03 -0.08 -0.16 0.07 14 1 0.18 -0.07 0.04 0.06 0.01 0.01 -0.03 0.08 -0.04 15 6 0.00 -0.11 0.13 -0.18 0.01 -0.06 -0.01 0.08 0.13 16 1 0.07 -0.30 0.09 -0.15 0.20 -0.05 0.06 -0.04 0.10 17 1 -0.02 -0.11 0.27 -0.27 -0.22 -0.12 -0.02 0.07 0.24 18 1 -0.04 -0.02 0.21 -0.34 0.12 -0.17 -0.04 0.14 0.16 19 8 -0.03 -0.03 -0.01 -0.03 -0.15 0.05 -0.15 -0.04 -0.03 20 8 -0.06 0.03 -0.01 0.08 -0.03 0.01 -0.08 0.01 -0.07 21 8 0.01 0.12 -0.16 0.06 0.00 -0.07 0.15 0.03 0.05 22 8 0.00 0.18 0.10 0.05 -0.01 0.01 0.04 -0.18 -0.10 23 1 -0.20 -0.34 -0.39 -0.06 -0.25 -0.25 0.04 -0.23 -0.13 16 17 18 A A A Frequencies -- 436.2206 536.6475 554.2241 Red. masses -- 2.7875 4.5935 3.8908 Frc consts -- 0.3125 0.7794 0.7041 IR Inten -- 0.7327 10.7632 4.9669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.06 -0.09 -0.02 -0.14 0.08 -0.04 0.19 2 1 -0.13 -0.03 0.13 -0.14 -0.16 -0.15 0.08 -0.06 0.17 3 1 -0.18 -0.01 -0.04 -0.08 -0.15 0.12 0.08 -0.08 0.28 4 1 -0.20 0.01 -0.22 -0.19 -0.10 -0.39 0.08 -0.10 0.11 5 6 0.10 0.04 -0.08 -0.08 0.19 -0.07 0.12 0.02 0.10 6 6 0.11 0.14 0.01 -0.04 0.02 -0.20 0.09 -0.06 -0.07 7 1 0.10 0.25 0.04 0.06 0.07 -0.25 0.02 -0.17 -0.05 8 6 0.02 -0.07 -0.07 0.08 -0.03 -0.04 0.18 -0.06 -0.18 9 1 0.13 -0.28 -0.32 0.13 -0.01 0.02 0.19 -0.10 -0.23 10 1 -0.19 -0.23 0.14 0.17 -0.01 -0.07 0.16 -0.12 -0.12 11 6 -0.02 -0.01 -0.01 0.06 -0.02 0.02 0.01 -0.01 0.00 12 1 0.02 -0.04 -0.06 0.07 -0.01 0.05 -0.17 0.04 0.03 13 1 0.04 0.12 0.11 0.07 -0.02 0.03 0.13 -0.08 0.31 14 1 -0.19 -0.03 0.02 0.05 0.00 0.00 -0.22 0.05 -0.05 15 6 -0.08 -0.05 0.04 -0.01 0.20 0.11 -0.01 0.11 0.04 16 1 -0.19 -0.16 0.05 0.05 0.01 0.08 -0.05 0.32 0.06 17 1 -0.16 -0.23 0.01 0.03 0.33 0.24 -0.07 -0.05 -0.09 18 1 -0.17 0.17 0.22 0.05 0.20 0.19 -0.10 0.15 -0.06 19 8 0.07 -0.12 0.00 -0.05 -0.06 0.15 -0.06 -0.04 -0.09 20 8 -0.01 0.00 0.05 0.17 -0.05 0.06 -0.13 0.03 -0.07 21 8 0.04 0.12 0.12 -0.11 -0.16 0.01 -0.12 -0.06 0.02 22 8 -0.06 -0.01 -0.04 0.03 0.00 0.02 -0.05 0.11 0.05 23 1 -0.02 0.01 0.02 -0.05 0.07 -0.01 -0.05 0.20 0.10 19 20 21 A A A Frequencies -- 638.7641 755.9198 799.7865 Red. masses -- 3.5119 2.1597 1.8685 Frc consts -- 0.8443 0.7271 0.7042 IR Inten -- 2.0726 0.9475 4.0567 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 0.03 -0.01 0.11 0.04 0.00 0.01 2 1 -0.03 -0.10 0.18 0.01 -0.03 0.25 -0.02 -0.05 0.31 3 1 -0.05 -0.08 0.18 -0.03 -0.02 0.14 -0.11 -0.01 0.03 4 1 -0.12 -0.05 -0.22 -0.04 -0.01 0.02 -0.13 0.02 -0.21 5 6 0.18 0.08 -0.02 0.04 0.00 0.00 0.15 0.01 -0.02 6 6 -0.08 0.00 -0.03 -0.03 0.14 -0.13 -0.02 0.02 -0.05 7 1 -0.09 -0.08 -0.05 -0.04 0.17 -0.12 -0.02 0.07 -0.03 8 6 -0.16 0.03 0.16 0.00 0.10 0.03 -0.04 -0.08 0.01 9 1 -0.16 0.03 0.16 0.09 -0.23 -0.41 0.06 0.14 0.41 10 1 -0.11 0.04 0.14 -0.12 -0.23 0.41 0.05 0.21 -0.33 11 6 -0.01 0.01 0.01 0.03 0.01 0.03 0.00 -0.03 0.00 12 1 0.18 -0.06 -0.03 -0.10 -0.09 -0.23 0.30 0.03 0.29 13 1 -0.15 0.09 -0.33 -0.03 -0.10 -0.10 -0.02 0.19 -0.08 14 1 0.23 -0.06 0.06 0.25 -0.23 0.25 -0.10 0.20 -0.21 15 6 0.00 0.14 0.07 0.01 -0.09 -0.05 0.03 -0.06 -0.03 16 1 -0.15 0.19 0.10 0.00 -0.09 -0.05 -0.04 -0.09 -0.02 17 1 -0.13 -0.16 -0.05 0.01 -0.12 -0.07 -0.04 -0.22 -0.08 18 1 -0.16 0.38 0.17 0.02 -0.10 -0.05 -0.06 0.09 0.05 19 8 0.16 -0.08 -0.13 -0.10 0.05 0.04 -0.14 0.06 0.05 20 8 -0.10 0.03 0.00 0.01 -0.01 -0.02 0.02 -0.01 -0.02 21 8 -0.03 -0.09 -0.06 -0.02 -0.04 -0.01 0.01 0.02 0.02 22 8 0.06 -0.04 0.00 0.04 -0.05 -0.01 -0.01 0.00 0.00 23 1 0.03 -0.01 -0.01 0.03 0.01 0.01 0.01 0.01 0.02 22 23 24 A A A Frequencies -- 811.4880 929.6755 956.2053 Red. masses -- 2.6839 2.6845 1.4279 Frc consts -- 1.0413 1.3670 0.7692 IR Inten -- 6.4505 4.0816 0.8894 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.01 0.02 0.07 -0.05 0.10 -0.03 2 1 0.03 -0.03 -0.06 0.00 -0.04 0.02 -0.08 -0.15 -0.44 3 1 0.12 -0.05 0.30 0.04 -0.04 0.21 0.14 -0.14 0.46 4 1 0.11 -0.06 0.27 0.02 -0.03 0.01 0.05 -0.17 -0.27 5 6 -0.17 0.04 -0.01 -0.04 0.07 -0.05 0.00 0.07 0.05 6 6 -0.05 0.12 -0.15 0.20 -0.06 -0.02 0.00 0.00 0.02 7 1 -0.02 0.31 -0.12 0.51 -0.13 -0.24 0.01 -0.03 0.00 8 6 -0.01 -0.05 -0.03 0.05 -0.03 0.16 0.00 0.00 0.00 9 1 0.18 0.07 0.28 0.08 -0.04 0.16 -0.03 0.01 0.00 10 1 0.06 0.16 -0.28 0.07 -0.03 0.16 -0.01 0.00 0.00 11 6 0.03 -0.04 0.03 -0.18 0.06 -0.13 0.00 0.00 -0.01 12 1 0.29 0.01 0.27 -0.03 0.01 -0.19 -0.04 0.01 -0.01 13 1 0.01 0.14 -0.04 -0.30 0.13 -0.40 0.02 -0.02 0.04 14 1 -0.05 0.16 -0.15 -0.02 0.03 -0.11 -0.02 0.00 0.00 15 6 -0.04 -0.05 -0.03 -0.02 -0.02 -0.05 0.05 -0.11 0.01 16 1 0.06 -0.09 -0.06 0.05 -0.22 -0.08 -0.08 0.28 0.07 17 1 0.03 0.14 0.04 0.02 0.10 0.08 -0.02 -0.34 -0.31 18 1 0.04 -0.20 -0.12 0.06 -0.07 0.02 -0.10 -0.09 -0.21 19 8 0.14 -0.05 -0.05 -0.02 -0.01 0.02 0.00 0.00 0.00 20 8 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 21 8 0.01 0.02 0.04 -0.01 -0.03 0.00 -0.01 0.00 0.00 22 8 0.00 -0.02 -0.01 -0.03 0.04 0.01 0.01 0.00 0.00 23 1 0.01 -0.02 -0.01 -0.01 0.03 0.02 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 965.4068 973.7788 1029.4917 Red. masses -- 1.9677 2.2823 1.3044 Frc consts -- 1.0805 1.2751 0.8145 IR Inten -- 12.1187 18.5603 1.5346 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.06 0.05 0.05 0.06 -0.10 -0.04 0.02 2 1 0.01 -0.02 0.03 -0.02 -0.10 0.15 0.03 0.13 -0.36 3 1 0.04 -0.03 0.18 -0.02 -0.07 0.29 0.17 0.06 -0.14 4 1 0.02 -0.01 0.02 -0.07 -0.03 -0.23 0.18 -0.02 0.44 5 6 -0.02 0.10 -0.06 -0.01 0.09 -0.05 0.01 0.00 0.00 6 6 0.00 0.03 0.14 -0.09 -0.15 -0.02 -0.01 0.01 -0.02 7 1 0.10 -0.10 0.03 -0.13 -0.01 0.05 -0.09 -0.01 0.03 8 6 0.00 0.01 0.00 -0.02 -0.03 -0.05 0.02 -0.01 -0.02 9 1 -0.13 0.04 -0.04 -0.33 0.11 -0.03 0.09 -0.01 0.02 10 1 -0.29 0.08 -0.04 0.36 -0.10 -0.02 0.14 -0.04 0.00 11 6 0.06 -0.02 -0.03 0.04 0.05 0.04 -0.03 0.01 0.02 12 1 -0.16 0.07 0.07 -0.19 -0.03 -0.22 0.08 -0.04 -0.02 13 1 0.23 -0.06 0.37 0.02 -0.18 0.02 -0.10 0.03 -0.15 14 1 -0.27 0.06 -0.09 0.19 -0.19 0.25 0.12 -0.01 0.03 15 6 0.01 -0.02 -0.11 0.00 -0.01 -0.08 0.09 0.03 -0.04 16 1 -0.04 -0.53 -0.15 0.00 -0.34 -0.11 -0.18 -0.17 0.00 17 1 -0.04 -0.07 0.14 -0.01 0.01 0.10 -0.08 -0.36 -0.05 18 1 0.03 0.21 0.26 0.03 0.11 0.15 -0.10 0.42 0.25 19 8 0.00 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 8 -0.09 -0.02 -0.07 0.13 0.01 0.07 0.01 -0.02 0.01 22 8 0.07 -0.04 0.02 -0.10 0.06 -0.02 -0.02 0.01 0.00 23 1 0.01 0.01 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1047.9887 1090.9783 1121.4627 Red. masses -- 4.6457 1.6353 2.5262 Frc consts -- 3.0062 1.1467 1.8719 IR Inten -- 4.1713 5.6789 11.6242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 0.05 -0.01 0.06 0.01 -0.03 2 1 0.00 0.02 -0.03 -0.03 -0.05 -0.15 0.00 -0.05 0.23 3 1 0.02 0.01 -0.02 0.05 -0.04 0.17 -0.15 -0.01 -0.02 4 1 0.03 0.00 0.07 0.02 -0.06 -0.12 -0.13 0.07 -0.22 5 6 0.00 -0.01 -0.01 0.06 0.02 0.02 -0.06 0.01 0.04 6 6 0.07 0.11 0.05 0.05 -0.02 0.08 -0.16 0.12 0.15 7 1 0.19 0.16 -0.02 -0.23 -0.12 0.23 -0.28 0.21 0.26 8 6 -0.07 0.10 0.02 0.00 0.06 -0.11 0.19 -0.05 0.03 9 1 0.03 -0.02 -0.09 0.22 -0.06 -0.14 0.43 -0.11 0.10 10 1 -0.64 0.16 0.03 -0.06 -0.02 -0.01 0.44 -0.16 0.12 11 6 0.05 -0.06 0.01 -0.05 -0.04 0.11 -0.08 0.02 -0.08 12 1 0.06 0.05 0.24 0.40 -0.11 0.17 -0.01 0.00 -0.10 13 1 0.16 0.07 0.24 -0.22 0.15 -0.33 -0.10 0.07 -0.15 14 1 -0.20 0.11 -0.14 0.29 0.04 0.03 -0.03 0.05 -0.10 15 6 0.01 0.00 0.02 -0.07 0.00 -0.05 0.02 -0.02 -0.01 16 1 -0.01 0.08 0.03 0.12 -0.23 -0.10 -0.06 -0.03 0.01 17 1 0.00 -0.03 -0.04 0.03 0.26 0.17 -0.02 -0.10 -0.02 18 1 -0.02 -0.02 -0.04 0.11 -0.14 0.03 -0.03 0.06 0.03 19 8 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.04 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 21 8 0.21 -0.30 -0.06 -0.02 -0.02 -0.03 0.02 -0.08 -0.05 22 8 -0.22 0.17 -0.04 0.00 0.00 0.00 -0.02 0.01 -0.01 23 1 0.00 -0.05 0.06 0.00 0.01 0.00 0.01 -0.03 0.00 31 32 33 A A A Frequencies -- 1165.4031 1170.7337 1240.4819 Red. masses -- 2.1373 2.0894 2.8183 Frc consts -- 1.7103 1.6873 2.5552 IR Inten -- 16.3703 28.4261 6.1181 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.01 -0.09 0.01 0.00 -0.01 -0.11 -0.05 2 1 0.04 0.05 0.23 -0.01 0.07 -0.34 0.10 0.25 0.05 3 1 -0.11 0.03 -0.16 0.20 0.02 0.01 -0.04 0.10 -0.47 4 1 -0.08 0.11 0.04 0.15 -0.10 0.18 -0.11 0.17 0.18 5 6 -0.08 0.07 -0.01 0.19 -0.01 0.01 0.04 0.29 0.15 6 6 0.12 0.09 0.09 -0.02 0.12 0.01 0.00 -0.02 -0.06 7 1 0.27 0.19 0.02 -0.13 0.09 0.08 -0.26 -0.44 -0.01 8 6 -0.06 -0.10 -0.11 -0.01 -0.12 0.04 0.00 0.03 0.03 9 1 -0.26 0.16 0.14 -0.10 0.06 0.26 -0.02 0.00 -0.03 10 1 0.07 0.07 -0.32 0.23 0.01 -0.13 0.02 -0.03 0.09 11 6 0.00 0.08 0.10 0.03 0.07 -0.04 0.00 -0.03 -0.02 12 1 -0.01 -0.07 -0.21 -0.27 0.04 -0.24 0.00 0.01 0.05 13 1 -0.12 -0.13 -0.18 0.07 -0.18 0.10 0.03 0.05 0.04 14 1 0.35 -0.17 0.32 -0.02 -0.12 0.14 -0.07 0.05 -0.08 15 6 0.03 -0.04 0.03 -0.10 -0.01 -0.01 -0.03 -0.10 -0.02 16 1 -0.06 0.14 0.06 0.22 -0.09 -0.08 0.08 -0.15 -0.06 17 1 0.00 -0.15 -0.14 0.05 0.33 0.13 0.01 -0.06 -0.11 18 1 -0.07 -0.03 -0.11 0.14 -0.28 -0.04 0.06 -0.29 -0.17 19 8 0.02 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.03 0.06 20 8 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.05 0.00 -0.08 21 8 -0.05 -0.05 -0.06 0.00 -0.04 -0.02 0.02 -0.01 0.03 22 8 0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 23 1 -0.01 0.02 0.01 0.02 0.00 0.02 -0.04 0.03 -0.01 34 35 36 A A A Frequencies -- 1265.9087 1290.5627 1331.9290 Red. masses -- 4.5025 3.0398 1.3212 Frc consts -- 4.2511 2.9830 1.3809 IR Inten -- 1.5272 6.9294 5.0966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.04 -0.06 -0.01 0.06 0.00 -0.01 0.02 2 1 -0.10 -0.19 -0.21 0.01 0.09 -0.05 0.01 0.03 0.08 3 1 -0.07 -0.02 0.13 0.19 0.00 0.08 0.04 -0.02 0.06 4 1 -0.02 -0.11 -0.33 0.13 -0.06 0.26 0.04 0.01 0.11 5 6 -0.01 -0.18 0.17 0.08 0.03 -0.24 -0.01 0.04 -0.12 6 6 0.07 0.06 -0.09 -0.05 -0.05 0.08 -0.01 -0.05 0.01 7 1 -0.12 -0.07 0.01 0.06 0.33 0.12 -0.29 -0.21 0.14 8 6 -0.05 -0.05 0.03 0.02 0.04 -0.01 0.01 -0.03 0.01 9 1 0.19 -0.05 0.18 -0.31 0.08 -0.16 0.58 -0.17 0.18 10 1 -0.18 0.12 -0.15 0.33 -0.16 0.18 -0.47 0.17 -0.16 11 6 0.03 0.06 -0.01 -0.02 -0.06 -0.01 0.02 0.07 0.00 12 1 -0.14 0.03 -0.14 0.10 -0.01 0.16 -0.12 0.02 -0.17 13 1 0.04 -0.13 0.04 -0.01 0.11 0.00 -0.01 -0.10 -0.03 14 1 0.01 -0.09 0.13 -0.06 0.08 -0.14 0.04 -0.08 0.14 15 6 0.01 0.07 -0.08 -0.02 -0.03 0.07 0.01 -0.01 0.04 16 1 -0.07 -0.25 -0.08 0.11 0.30 0.07 0.01 0.10 0.04 17 1 -0.06 0.00 0.26 0.09 0.17 -0.15 0.04 0.05 -0.10 18 1 0.09 0.20 0.26 -0.08 -0.07 -0.11 -0.07 0.00 -0.09 19 8 0.12 0.00 0.25 0.05 0.00 0.19 0.00 0.00 0.02 20 8 -0.12 0.01 -0.25 -0.06 0.00 -0.15 0.00 0.00 -0.01 21 8 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 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 1 0.04 0.00 0.04 0.03 -0.03 0.01 -0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 1353.7318 1379.6947 1396.7621 Red. masses -- 1.5275 1.3191 1.3094 Frc consts -- 1.6492 1.4794 1.5051 IR Inten -- 0.9483 2.7404 0.9886 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.02 0.03 0.00 -0.01 0.03 2 1 -0.01 -0.01 0.08 0.05 0.05 -0.19 0.05 0.04 -0.16 3 1 -0.03 -0.02 0.03 0.01 0.09 -0.20 -0.01 0.07 -0.15 4 1 0.01 0.02 0.02 -0.09 -0.04 -0.14 -0.10 -0.01 -0.12 5 6 -0.04 0.02 0.00 0.03 0.03 0.05 0.02 0.02 0.02 6 6 0.15 -0.05 -0.05 -0.05 -0.10 -0.02 -0.02 -0.05 0.04 7 1 -0.54 0.44 0.54 0.16 0.72 0.09 0.36 0.16 -0.14 8 6 -0.08 0.02 0.05 0.08 -0.01 0.01 -0.12 0.04 -0.04 9 1 0.06 -0.02 0.08 -0.04 0.02 -0.02 0.55 -0.16 0.12 10 1 0.26 -0.08 0.13 -0.43 0.10 -0.06 0.32 -0.10 0.07 11 6 0.04 -0.02 -0.03 -0.01 0.02 0.02 -0.01 0.02 -0.06 12 1 -0.13 0.06 0.06 0.00 -0.05 -0.13 0.13 0.08 0.17 13 1 0.06 0.03 0.04 -0.06 -0.03 -0.08 0.14 -0.08 0.29 14 1 -0.16 0.00 -0.04 0.02 0.06 -0.02 0.12 -0.19 0.15 15 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 16 1 -0.03 -0.02 0.01 0.04 -0.08 -0.03 0.01 0.03 0.00 17 1 -0.01 -0.06 -0.02 -0.03 -0.06 0.00 0.02 0.04 0.02 18 1 -0.01 0.02 -0.01 0.07 -0.07 0.00 -0.01 0.01 0.03 19 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.03 -0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 -0.01 22 8 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 23 1 -0.03 0.03 -0.01 -0.15 0.15 -0.05 -0.09 0.09 -0.03 40 41 42 A A A Frequencies -- 1415.0550 1427.6855 1428.3711 Red. masses -- 1.3239 1.1275 1.2958 Frc consts -- 1.5619 1.3540 1.5576 IR Inten -- 19.3019 53.6823 6.0256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.06 0.01 0.01 0.02 0.01 0.00 0.03 2 1 -0.02 0.06 0.20 -0.03 -0.10 -0.03 0.03 -0.01 -0.12 3 1 0.06 -0.10 0.15 -0.06 0.03 -0.05 -0.06 0.05 -0.07 4 1 0.07 0.06 0.17 0.04 -0.05 -0.02 -0.08 0.01 -0.10 5 6 0.01 0.03 0.05 -0.01 -0.01 -0.02 -0.01 0.00 -0.02 6 6 -0.01 -0.02 -0.01 0.01 0.04 0.00 0.02 0.01 -0.03 7 1 0.03 0.14 0.01 -0.10 -0.18 0.00 -0.26 -0.04 0.13 8 6 0.02 0.00 0.01 0.01 -0.01 0.01 0.06 -0.02 0.03 9 1 -0.02 -0.01 -0.03 -0.10 0.02 -0.03 -0.27 0.09 -0.02 10 1 -0.08 0.03 -0.03 0.04 0.01 -0.02 -0.17 0.04 -0.01 11 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.10 0.03 -0.08 12 1 0.04 0.01 0.02 0.01 0.01 0.03 0.41 0.05 0.24 13 1 0.00 -0.02 0.02 0.00 0.01 0.00 0.14 -0.08 0.46 14 1 0.03 -0.04 0.03 0.00 -0.01 0.00 0.41 -0.24 0.17 15 6 0.01 -0.12 -0.07 0.00 -0.01 0.01 0.01 0.00 0.01 16 1 -0.13 0.50 0.03 -0.01 0.03 0.01 -0.05 0.00 0.02 17 1 0.18 0.40 0.36 0.03 0.05 -0.01 0.02 0.02 0.00 18 1 -0.15 0.32 0.31 -0.04 0.04 -0.01 -0.05 0.02 -0.04 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 8 0.00 0.00 0.00 0.05 0.00 -0.02 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.01 0.00 23 1 -0.03 0.03 -0.01 -0.66 0.65 -0.21 0.08 -0.08 0.03 43 44 45 A A A Frequencies -- 1437.3159 1481.8823 1488.3004 Red. masses -- 1.2583 1.0600 1.0454 Frc consts -- 1.5316 1.3714 1.3643 IR Inten -- 17.6926 6.0189 0.2596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.12 -0.01 -0.02 0.01 0.04 -0.02 -0.01 2 1 -0.12 -0.01 0.46 0.11 0.27 -0.02 0.09 0.06 -0.29 3 1 0.12 -0.20 0.34 0.16 -0.06 0.12 -0.39 -0.19 0.29 4 1 0.28 0.03 0.38 -0.17 0.11 -0.07 -0.26 0.45 0.23 5 6 0.01 0.00 0.04 0.00 -0.01 -0.03 0.01 -0.01 -0.01 6 6 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.12 0.17 -0.03 -0.04 -0.07 0.00 0.00 0.01 0.00 8 6 0.01 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.00 0.01 9 1 0.05 0.00 0.03 0.01 0.22 0.32 0.00 -0.03 -0.03 10 1 -0.06 0.00 0.00 -0.12 -0.25 0.28 0.02 0.03 -0.02 11 6 -0.03 0.01 -0.03 0.00 0.00 0.01 -0.01 0.01 0.01 12 1 0.09 0.05 0.12 0.03 -0.06 -0.12 0.10 -0.07 -0.10 13 1 0.06 0.04 0.15 0.03 -0.04 0.06 0.01 -0.11 0.05 14 1 0.18 -0.12 0.09 0.03 0.09 -0.08 -0.02 0.08 -0.06 15 6 -0.01 0.05 0.01 0.01 0.02 -0.02 -0.03 0.00 0.00 16 1 0.07 -0.20 -0.03 -0.28 0.18 0.06 0.33 0.11 -0.07 17 1 -0.11 -0.22 -0.08 -0.13 -0.21 0.41 -0.05 -0.10 -0.16 18 1 0.14 -0.18 -0.08 0.23 -0.24 -0.04 0.13 0.02 0.26 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.11 0.11 -0.04 -0.06 0.05 -0.02 -0.03 0.03 -0.01 46 47 48 A A A Frequencies -- 1497.2548 1507.6238 1508.5239 Red. masses -- 1.0638 1.0589 1.0476 Frc consts -- 1.4051 1.4180 1.4046 IR Inten -- 11.5365 2.2566 9.3678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.01 0.02 -0.01 0.01 0.01 2 1 0.16 0.45 0.05 -0.07 -0.22 -0.02 -0.02 -0.02 0.07 3 1 0.37 -0.07 0.15 -0.12 0.09 -0.16 0.11 0.06 -0.09 4 1 -0.23 0.08 -0.19 0.13 -0.12 0.02 0.06 -0.13 -0.09 5 6 -0.01 -0.02 0.00 0.00 0.03 -0.03 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 7 1 -0.02 -0.01 0.02 -0.03 -0.04 0.01 -0.02 -0.03 0.00 8 6 -0.01 -0.01 0.05 0.01 -0.01 0.02 -0.01 -0.01 -0.02 9 1 0.00 -0.26 -0.35 0.00 -0.13 -0.18 0.04 0.10 0.20 10 1 0.17 0.28 -0.32 0.05 0.16 -0.18 -0.08 -0.12 0.12 11 6 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.03 0.01 12 1 -0.10 -0.02 -0.06 -0.14 0.11 0.17 -0.26 -0.06 -0.20 13 1 0.03 0.16 0.08 -0.02 0.17 -0.07 0.11 0.41 0.23 14 1 0.17 0.06 -0.06 0.03 -0.13 0.11 0.43 0.18 -0.19 15 6 0.00 0.01 0.00 -0.02 0.01 -0.03 -0.02 -0.02 0.00 16 1 -0.05 -0.03 0.01 0.06 0.36 0.00 0.34 0.10 -0.07 17 1 -0.02 -0.03 0.04 -0.19 -0.33 0.27 0.02 0.00 -0.22 18 1 0.01 -0.02 -0.03 0.39 -0.23 0.27 0.03 0.11 0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.04 0.04 -0.01 0.03 -0.03 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1519.8714 1522.2856 3058.9722 Red. masses -- 1.0568 1.0491 1.0359 Frc consts -- 1.4383 1.4324 5.7110 IR Inten -- 0.8815 11.2544 18.9743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 2 1 0.09 0.29 0.08 0.05 0.01 -0.21 0.05 -0.02 0.01 3 1 0.30 0.00 0.03 -0.22 -0.08 0.11 0.00 0.03 0.02 4 1 -0.12 -0.03 -0.19 -0.13 0.22 0.11 -0.03 -0.03 0.02 5 6 -0.02 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.04 -0.01 0.04 0.03 -0.02 0.00 0.00 0.00 8 6 0.03 0.00 -0.02 0.02 -0.01 -0.02 0.00 0.00 0.00 9 1 -0.06 0.12 0.11 -0.01 0.05 0.07 0.00 -0.01 0.01 10 1 -0.11 -0.10 0.11 -0.08 -0.04 0.02 0.00 0.00 0.00 11 6 0.02 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.02 0.04 12 1 -0.02 0.18 0.35 -0.43 0.21 0.27 0.14 0.55 -0.25 13 1 -0.09 -0.04 -0.25 -0.01 0.49 -0.12 -0.50 0.02 0.23 14 1 -0.24 -0.28 0.26 0.17 -0.19 0.15 0.00 -0.38 -0.39 15 6 -0.02 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 16 1 0.34 0.06 -0.07 -0.20 -0.12 0.04 0.00 0.00 0.01 17 1 -0.01 -0.04 -0.24 0.05 0.12 0.07 -0.01 0.00 0.00 18 1 0.05 0.09 0.24 -0.12 0.01 -0.20 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3066.0839 3069.4322 3075.1035 Red. masses -- 1.0368 1.0678 1.0384 Frc consts -- 5.7427 5.9273 5.7855 IR Inten -- 7.5158 4.8676 15.6923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.05 2 1 0.05 -0.02 0.01 -0.01 0.01 0.00 0.39 -0.15 0.05 3 1 0.00 0.06 0.02 0.00 -0.02 -0.01 -0.03 0.50 0.23 4 1 -0.06 -0.05 0.04 0.02 0.01 -0.01 -0.46 -0.44 0.30 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 -0.02 0.01 -0.04 0.00 0.00 -0.01 7 1 0.04 -0.02 0.06 0.30 -0.14 0.47 0.04 -0.02 0.06 8 6 0.00 0.00 0.01 -0.01 0.00 0.05 0.00 0.00 0.00 9 1 0.04 0.10 -0.06 0.19 0.45 -0.27 -0.01 -0.03 0.02 10 1 -0.01 -0.12 -0.10 -0.05 -0.42 -0.35 0.00 0.02 0.02 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 -0.01 0.01 0.00 -0.03 0.01 -0.01 -0.02 0.01 13 1 0.00 0.00 0.00 -0.07 0.00 0.03 0.05 0.00 -0.02 14 1 0.00 0.02 0.02 0.00 0.02 0.02 0.00 0.03 0.04 15 6 0.00 -0.05 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.11 -0.06 0.50 -0.02 0.01 -0.11 -0.02 0.01 -0.07 17 1 -0.49 0.21 -0.05 0.09 -0.04 0.01 0.06 -0.03 0.01 18 1 0.41 0.37 -0.26 -0.10 -0.09 0.06 -0.05 -0.04 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3081.6981 3108.1157 3129.3583 Red. masses -- 1.0768 1.1023 1.1014 Frc consts -- 6.0254 6.2739 6.3550 IR Inten -- 13.6718 3.5995 44.1767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 -0.03 0.01 0.00 -0.01 0.01 0.00 0.06 -0.02 0.01 3 1 0.00 -0.05 -0.02 0.00 0.01 0.00 0.00 -0.02 -0.01 4 1 0.04 0.04 -0.02 -0.02 -0.02 0.01 0.03 0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.42 -0.19 0.65 0.00 0.00 0.00 -0.01 0.00 -0.01 8 6 0.01 0.00 -0.04 -0.02 -0.08 -0.01 -0.01 -0.03 0.01 9 1 -0.14 -0.33 0.20 0.21 0.48 -0.32 0.11 0.24 -0.16 10 1 0.03 0.31 0.26 0.05 0.48 0.42 0.01 0.11 0.10 11 6 -0.01 0.00 0.01 0.02 0.04 0.00 -0.06 -0.03 0.05 12 1 0.01 0.03 -0.01 -0.07 -0.30 0.14 0.11 0.51 -0.23 13 1 0.07 0.00 -0.03 -0.15 0.02 0.07 0.67 -0.04 -0.29 14 1 0.00 -0.02 -0.02 0.00 -0.16 -0.18 -0.01 -0.07 -0.06 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 17 1 -0.03 0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 18 1 0.04 0.04 -0.02 0.04 0.04 -0.02 0.01 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3139.9999 3144.6730 3150.7635 Red. masses -- 1.1032 1.1022 1.1020 Frc consts -- 6.4087 6.4220 6.4455 IR Inten -- 20.8711 10.6943 12.0309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.08 0.00 2 1 0.02 -0.01 0.00 -0.08 0.04 -0.01 0.15 -0.08 0.02 3 1 0.00 -0.04 -0.02 0.01 -0.10 -0.05 -0.05 0.63 0.32 4 1 0.00 0.00 0.00 -0.09 -0.08 0.06 0.42 0.40 -0.29 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.06 0.13 -0.09 -0.02 -0.04 0.03 0.00 -0.01 0.00 10 1 0.02 0.18 0.16 -0.01 -0.07 -0.06 0.00 0.00 0.00 11 6 0.02 -0.07 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 12 1 0.09 0.34 -0.17 -0.01 -0.04 0.02 -0.01 -0.02 0.01 13 1 -0.31 0.00 0.13 0.04 0.00 -0.02 -0.02 0.00 0.01 14 1 0.01 0.53 0.57 0.00 -0.08 -0.08 0.00 0.00 0.00 15 6 -0.01 0.00 0.01 -0.08 -0.02 0.04 -0.01 -0.01 0.01 16 1 -0.01 0.00 -0.03 -0.07 0.02 -0.25 -0.02 0.01 -0.09 17 1 0.09 -0.04 0.01 0.53 -0.24 0.07 0.07 -0.03 0.01 18 1 0.08 0.08 -0.05 0.47 0.44 -0.30 0.10 0.10 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3155.0352 3174.8446 3790.9221 Red. masses -- 1.1030 1.0997 1.0685 Frc consts -- 6.4689 6.5308 9.0468 IR Inten -- 6.4897 7.7468 24.6415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.08 0.05 0.01 0.00 0.00 0.00 2 1 -0.02 0.01 0.00 0.82 -0.31 0.11 0.00 0.00 0.00 3 1 0.00 0.06 0.03 0.01 -0.36 -0.18 0.00 0.00 0.00 4 1 0.02 0.01 -0.01 0.12 0.13 -0.08 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.02 -0.07 0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 15 6 -0.05 0.03 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.16 -0.07 0.78 0.00 0.00 0.02 0.00 0.00 0.00 17 1 0.52 -0.22 0.04 0.06 -0.03 0.01 0.00 0.00 0.00 18 1 -0.13 -0.10 0.06 0.02 0.02 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.64 -0.38 0.66 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1149.938171531.535892014.42631 X 0.99923 -0.03643 -0.01469 Y 0.03634 0.99932 -0.00624 Z 0.01491 0.00570 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07532 0.05655 0.04300 Rotational constants (GHZ): 1.56942 1.17839 0.89591 Zero-point vibrational energy 509828.8 (Joules/Mol) 121.85201 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.57 157.41 166.13 186.80 254.41 (Kelvin) 286.57 336.90 367.30 405.59 421.62 429.76 475.02 500.28 526.92 595.91 627.62 772.12 797.40 919.04 1087.60 1150.71 1167.55 1337.59 1375.76 1389.00 1401.05 1481.21 1507.82 1569.67 1613.53 1676.75 1684.42 1784.77 1821.36 1856.83 1916.35 1947.72 1985.07 2009.63 2035.95 2054.12 2055.10 2067.97 2132.10 2141.33 2154.21 2169.13 2170.43 2186.75 2190.23 4401.17 4411.41 4416.22 4424.38 4433.87 4471.88 4502.44 4517.75 4524.48 4533.24 4539.39 4567.89 5454.28 Zero-point correction= 0.194184 (Hartree/Particle) Thermal correction to Energy= 0.206262 Thermal correction to Enthalpy= 0.207206 Thermal correction to Gibbs Free Energy= 0.156487 Sum of electronic and zero-point Energies= -536.985911 Sum of electronic and thermal Energies= -536.973833 Sum of electronic and thermal Enthalpies= -536.972889 Sum of electronic and thermal Free Energies= -537.023608 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.431 44.157 106.747 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.652 Vibrational 127.654 38.196 34.810 Vibration 1 0.597 1.972 4.384 Vibration 2 0.606 1.942 3.279 Vibration 3 0.608 1.937 3.175 Vibration 4 0.612 1.923 2.949 Vibration 5 0.628 1.871 2.362 Vibration 6 0.637 1.841 2.141 Vibration 7 0.654 1.789 1.847 Vibration 8 0.666 1.754 1.694 Vibration 9 0.681 1.707 1.522 Vibration 10 0.688 1.687 1.456 Vibration 11 0.692 1.676 1.424 Vibration 12 0.713 1.615 1.259 Vibration 13 0.725 1.580 1.177 Vibration 14 0.739 1.542 1.096 Vibration 15 0.778 1.439 0.912 Vibration 16 0.797 1.391 0.839 Vibration 17 0.892 1.169 0.573 Vibration 18 0.910 1.130 0.535 Q Log10(Q) Ln(Q) Total Bot 0.105021D-71 -71.978722 -165.737133 Total V=0 0.218432D+18 17.339316 39.925250 Vib (Bot) 0.108851D-85 -85.963166 -197.937504 Vib (Bot) 1 0.331617D+01 0.520637 1.198812 Vib (Bot) 2 0.187229D+01 0.272373 0.627162 Vib (Bot) 3 0.177170D+01 0.248389 0.571937 Vib (Bot) 4 0.157030D+01 0.195982 0.451265 Vib (Bot) 5 0.113712D+01 0.055806 0.128498 Vib (Bot) 6 0.100142D+01 0.000616 0.001418 Vib (Bot) 7 0.839604D+00 -0.075925 -0.174825 Vib (Bot) 8 0.762592D+00 -0.117708 -0.271032 Vib (Bot) 9 0.681333D+00 -0.166641 -0.383704 Vib (Bot) 10 0.651504D+00 -0.186083 -0.428472 Vib (Bot) 11 0.637157D+00 -0.195753 -0.450739 Vib (Bot) 12 0.565885D+00 -0.247271 -0.569364 Vib (Bot) 13 0.531390D+00 -0.274587 -0.632259 Vib (Bot) 14 0.498401D+00 -0.302421 -0.696351 Vib (Bot) 15 0.425821D+00 -0.370773 -0.853737 Vib (Bot) 16 0.397482D+00 -0.400682 -0.922605 Vib (Bot) 17 0.296166D+00 -0.528465 -1.216835 Vib (Bot) 18 0.282008D+00 -0.549739 -1.265820 Vib (V=0) 0.226398D+04 3.354872 7.724879 Vib (V=0) 1 0.385366D+01 0.585873 1.349022 Vib (V=0) 2 0.243790D+01 0.387016 0.891138 Vib (V=0) 3 0.234090D+01 0.369382 0.850535 Vib (V=0) 4 0.214798D+01 0.332030 0.764527 Vib (V=0) 5 0.174219D+01 0.241096 0.555144 Vib (V=0) 6 0.161930D+01 0.209328 0.481996 Vib (V=0) 7 0.147721D+01 0.169442 0.390154 Vib (V=0) 8 0.141189D+01 0.149801 0.344931 Vib (V=0) 9 0.134511D+01 0.128758 0.296477 Vib (V=0) 10 0.132125D+01 0.120986 0.278581 Vib (V=0) 11 0.130992D+01 0.117245 0.269966 Vib (V=0) 12 0.125513D+01 0.098690 0.227242 Vib (V=0) 13 0.122964D+01 0.089778 0.206722 Vib (V=0) 14 0.120598D+01 0.081339 0.187290 Vib (V=0) 15 0.115675D+01 0.063240 0.145616 Vib (V=0) 16 0.113874D+01 0.056426 0.129925 Vib (V=0) 17 0.108113D+01 0.033879 0.078009 Vib (V=0) 18 0.107405D+01 0.031023 0.071433 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.674253D+06 5.828823 13.421361 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012616 -0.000006923 -0.000003840 2 1 0.000006356 0.000001695 0.000000926 3 1 -0.000006671 0.000003957 0.000000467 4 1 -0.000005220 -0.000008350 0.000007497 5 6 0.000029410 0.000010467 -0.000010949 6 6 -0.000003759 -0.000010682 0.000008312 7 1 -0.000001660 0.000001553 -0.000013120 8 6 0.000003175 -0.000008868 -0.000001587 9 1 0.000001184 0.000010104 -0.000003240 10 1 -0.000002693 -0.000008376 -0.000003193 11 6 -0.000000793 0.000005249 -0.000009857 12 1 -0.000000495 -0.000009659 0.000004343 13 1 0.000006848 0.000001738 -0.000003568 14 1 0.000001728 0.000007456 0.000007121 15 6 -0.000012400 0.000006851 0.000003224 16 1 0.000000873 -0.000002044 -0.000006380 17 1 0.000009873 -0.000004858 -0.000000201 18 1 -0.000004132 -0.000008417 0.000001120 19 8 -0.000040867 0.000008270 -0.000033179 20 8 0.000041110 -0.000010993 0.000050783 21 8 -0.000021278 0.000020858 0.000004666 22 8 0.000024861 0.000001889 -0.000004861 23 1 -0.000012833 -0.000000919 0.000005517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050783 RMS 0.000013241 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064385 RMS 0.000009620 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 --- 0.00128 0.00244 0.00325 0.00481 0.00571 Eigenvalues --- 0.00756 0.01239 0.01266 0.03224 0.03758 Eigenvalues --- 0.03890 0.04180 0.04416 0.04428 0.04519 Eigenvalues --- 0.04617 0.04656 0.04730 0.06257 0.07037 Eigenvalues --- 0.07203 0.07557 0.07884 0.11003 0.12185 Eigenvalues --- 0.12303 0.12655 0.13462 0.13972 0.14601 Eigenvalues --- 0.14670 0.15252 0.16010 0.17205 0.18619 Eigenvalues --- 0.19429 0.19813 0.21436 0.23313 0.24341 Eigenvalues --- 0.27882 0.28627 0.29603 0.29833 0.31508 Eigenvalues --- 0.33466 0.33600 0.33784 0.34171 0.34265 Eigenvalues --- 0.34365 0.34404 0.34452 0.34597 0.34870 Eigenvalues --- 0.34967 0.35109 0.35187 0.36371 0.40075 Eigenvalues --- 0.44974 0.51530 0.52965 Angle between quadratic step and forces= 80.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069780 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05251 0.00001 0.00000 0.00002 0.00002 2.05253 R2 2.05567 0.00000 0.00000 0.00001 0.00001 2.05569 R3 2.05830 0.00001 0.00000 0.00003 0.00003 2.05833 R4 2.86705 0.00000 0.00000 -0.00002 -0.00002 2.86703 R5 2.91821 0.00001 0.00000 -0.00007 -0.00007 2.91814 R6 2.86655 0.00001 0.00000 0.00001 0.00001 2.86657 R7 2.81340 0.00000 0.00000 0.00009 0.00009 2.81349 R8 2.06351 0.00001 0.00000 0.00002 0.00002 2.06354 R9 2.88850 0.00001 0.00000 0.00004 0.00004 2.88854 R10 2.68581 0.00002 0.00000 0.00007 0.00007 2.68588 R11 2.06006 0.00001 0.00000 0.00003 0.00003 2.06009 R12 2.06081 0.00001 0.00000 0.00003 0.00003 2.06084 R13 2.88196 0.00000 0.00000 0.00000 0.00000 2.88195 R14 2.05953 0.00001 0.00000 0.00004 0.00004 2.05957 R15 2.05847 0.00001 0.00000 0.00002 0.00002 2.05849 R16 2.05834 0.00001 0.00000 0.00003 0.00003 2.05837 R17 2.05610 0.00001 0.00000 0.00002 0.00002 2.05611 R18 2.05730 0.00001 0.00000 0.00004 0.00004 2.05734 R19 2.05844 0.00001 0.00000 0.00002 0.00002 2.05846 R20 2.45264 -0.00006 0.00000 -0.00012 -0.00012 2.45252 R21 2.68442 -0.00001 0.00000 -0.00005 -0.00005 2.68437 R22 1.82332 0.00001 0.00000 0.00002 0.00002 1.82334 A1 1.88355 0.00000 0.00000 -0.00001 -0.00001 1.88354 A2 1.89298 0.00000 0.00000 0.00006 0.00006 1.89304 A3 1.92868 0.00000 0.00000 0.00003 0.00003 1.92871 A4 1.90415 0.00000 0.00000 -0.00003 -0.00003 1.90412 A5 1.94097 -0.00001 0.00000 -0.00012 -0.00012 1.94085 A6 1.91258 0.00000 0.00000 0.00008 0.00008 1.91266 A7 2.00031 0.00002 0.00000 0.00009 0.00009 2.00040 A8 1.96465 0.00000 0.00000 0.00001 0.00001 1.96466 A9 1.77491 -0.00001 0.00000 -0.00007 -0.00007 1.77484 A10 1.96132 -0.00001 0.00000 0.00001 0.00001 1.96133 A11 1.86139 0.00000 0.00000 -0.00007 -0.00007 1.86133 A12 1.88466 0.00000 0.00000 0.00000 0.00000 1.88466 A13 1.85883 0.00000 0.00000 0.00001 0.00001 1.85884 A14 2.03002 0.00000 0.00000 0.00005 0.00005 2.03006 A15 1.94763 0.00001 0.00000 -0.00007 -0.00007 1.94756 A16 1.87900 -0.00001 0.00000 -0.00013 -0.00013 1.87887 A17 1.88532 0.00000 0.00000 -0.00003 -0.00003 1.88529 A18 1.85793 0.00000 0.00000 0.00017 0.00017 1.85809 A19 1.83988 -0.00001 0.00000 -0.00004 -0.00004 1.83984 A20 1.88831 -0.00001 0.00000 -0.00003 -0.00003 1.88827 A21 2.04585 0.00002 0.00000 0.00006 0.00006 2.04591 A22 1.85562 0.00000 0.00000 0.00003 0.00003 1.85566 A23 1.90333 -0.00001 0.00000 -0.00001 -0.00001 1.90332 A24 1.92054 0.00000 0.00000 -0.00002 -0.00002 1.92052 A25 1.95756 0.00000 0.00000 0.00001 0.00001 1.95757 A26 1.91686 0.00000 0.00000 -0.00002 -0.00002 1.91684 A27 1.94415 0.00000 0.00000 0.00001 0.00001 1.94415 A28 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A29 1.89010 0.00000 0.00000 0.00001 0.00001 1.89011 A30 1.88274 0.00000 0.00000 -0.00002 -0.00002 1.88272 A31 1.94158 0.00000 0.00000 0.00005 0.00005 1.94163 A32 1.91712 0.00000 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File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 04:21:50 2017.