Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242173/Gau-21786.inp" -scrdir="/scratch/8242173/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 21791. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-15-b17.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 1.40517 -1.66491 -0.93136 1 0.85303 -2.5504 -0.60449 1 1.17749 -1.47868 -1.98687 1 2.47802 -1.85986 -0.83991 6 1.02017 -0.45619 -0.06847 6 -0.50917 -0.1497 -0.23118 1 -0.73268 -0.15995 -1.30629 6 -1.00201 1.12121 0.37912 1 1.00669 2.24071 -0.06781 1 -0.85444 1.24319 1.45075 6 -2.01688 1.98182 -0.29883 1 -3.03505 1.58516 -0.1388 1 -2.00933 3.00765 0.08964 1 -1.86279 2.01933 -1.38503 6 1.45676 -0.6528 1.38336 1 1.2102 0.20834 2.00736 1 0.96637 -1.5375 1.80063 1 2.54166 -0.79683 1.4202 8 1.75406 0.61372 -0.71614 8 1.85074 1.78661 0.13189 8 -1.16525 -1.30184 0.3707 8 -2.58639 -1.21815 0.04294 1 -2.68866 -2.04031 -0.47034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0935 estimate D2E/DX2 ! ! R2 R(1,3) 1.0957 estimate D2E/DX2 ! ! R3 R(1,4) 1.0942 estimate D2E/DX2 ! ! R4 R(1,5) 1.5342 estimate D2E/DX2 ! ! R5 R(5,6) 1.5682 estimate D2E/DX2 ! ! R6 R(5,15) 1.5288 estimate D2E/DX2 ! ! R7 R(5,19) 1.4501 estimate D2E/DX2 ! ! R8 R(6,7) 1.0981 estimate D2E/DX2 ! ! R9 R(6,8) 1.4935 estimate D2E/DX2 ! ! R10 R(6,21) 1.4561 estimate D2E/DX2 ! ! R11 R(8,10) 1.0886 estimate D2E/DX2 ! ! R12 R(8,11) 1.4934 estimate D2E/DX2 ! ! R13 R(9,20) 0.979 estimate D2E/DX2 ! ! R14 R(11,12) 1.1044 estimate D2E/DX2 ! ! R15 R(11,13) 1.0969 estimate D2E/DX2 ! ! R16 R(11,14) 1.0977 estimate D2E/DX2 ! ! R17 R(15,16) 1.0917 estimate D2E/DX2 ! ! R18 R(15,17) 1.0942 estimate D2E/DX2 ! ! R19 R(15,18) 1.095 estimate D2E/DX2 ! ! R20 R(19,20) 1.4506 estimate D2E/DX2 ! ! R21 R(21,22) 1.4608 estimate D2E/DX2 ! ! R22 R(22,23) 0.9746 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.7019 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0138 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.0682 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3313 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.8394 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.8403 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.8978 estimate D2E/DX2 ! ! A8 A(1,5,15) 111.1703 estimate D2E/DX2 ! ! A9 A(1,5,19) 101.7168 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.7146 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.6386 estimate D2E/DX2 ! ! A12 A(15,5,19) 111.9949 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.352 estimate D2E/DX2 ! ! A14 A(5,6,8) 116.4693 estimate D2E/DX2 ! ! A15 A(5,6,21) 103.9976 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.9281 estimate D2E/DX2 ! ! A17 A(7,6,21) 107.7944 estimate D2E/DX2 ! ! A18 A(8,6,21) 110.8384 estimate D2E/DX2 ! ! A19 A(6,8,10) 116.9288 estimate D2E/DX2 ! ! A20 A(6,8,11) 121.947 estimate D2E/DX2 ! ! A21 A(10,8,11) 118.3228 estimate D2E/DX2 ! ! A22 A(8,11,12) 110.7178 estimate D2E/DX2 ! ! A23 A(8,11,13) 111.9301 estimate D2E/DX2 ! ! A24 A(8,11,14) 111.932 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.9129 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.5634 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.5115 estimate D2E/DX2 ! ! A28 A(5,15,16) 112.141 estimate D2E/DX2 ! ! A29 A(5,15,17) 109.7638 estimate D2E/DX2 ! ! A30 A(5,15,18) 109.3785 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.5777 estimate D2E/DX2 ! ! A32 A(16,15,18) 107.9567 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.9567 estimate D2E/DX2 ! ! A34 A(5,19,20) 111.6659 estimate D2E/DX2 ! ! A35 A(9,20,19) 101.4393 estimate D2E/DX2 ! ! A36 A(6,21,22) 107.4735 estimate D2E/DX2 ! ! A37 A(21,22,23) 99.8995 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -61.6116 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 65.1757 estimate D2E/DX2 ! ! D3 D(2,1,5,19) -175.4511 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 58.6749 estimate D2E/DX2 ! ! D5 D(3,1,5,15) -174.5378 estimate D2E/DX2 ! ! D6 D(3,1,5,19) -55.1646 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 178.3517 estimate D2E/DX2 ! ! D8 D(4,1,5,15) -54.861 estimate D2E/DX2 ! ! D9 D(4,1,5,19) 64.5122 estimate D2E/DX2 ! ! D10 D(1,5,6,7) -47.3207 estimate D2E/DX2 ! ! D11 D(1,5,6,8) -170.996 estimate D2E/DX2 ! ! D12 D(1,5,6,21) 66.75 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -172.6649 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 63.6598 estimate D2E/DX2 ! ! D15 D(15,5,6,21) -58.5942 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 62.6603 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -61.015 estimate D2E/DX2 ! ! D18 D(19,5,6,21) 176.731 estimate D2E/DX2 ! ! D19 D(1,5,15,16) 178.7257 estimate D2E/DX2 ! ! D20 D(1,5,15,17) -60.4983 estimate D2E/DX2 ! ! D21 D(1,5,15,18) 58.9934 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -56.6107 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 64.1653 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -176.343 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 65.6905 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -173.5336 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -54.0418 estimate D2E/DX2 ! ! D28 D(1,5,19,20) -163.8622 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 80.6272 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -45.0755 estimate D2E/DX2 ! ! D31 D(5,6,8,10) -58.728 estimate D2E/DX2 ! ! D32 D(5,6,8,11) 140.5584 estimate D2E/DX2 ! ! D33 D(7,6,8,10) 178.9346 estimate D2E/DX2 ! ! D34 D(7,6,8,11) 18.2209 estimate D2E/DX2 ! ! D35 D(21,6,8,10) 59.8686 estimate D2E/DX2 ! ! D36 D(21,6,8,11) -100.845 estimate D2E/DX2 ! ! D37 D(5,6,21,22) -169.6777 estimate D2E/DX2 ! ! D38 D(7,6,21,22) -55.9231 estimate D2E/DX2 ! ! D39 D(8,6,21,22) 64.4207 estimate D2E/DX2 ! ! D40 D(6,8,11,12) 80.6178 estimate D2E/DX2 ! ! D41 D(6,8,11,13) -160.2013 estimate D2E/DX2 ! ! D42 D(6,8,11,14) -38.1234 estimate D2E/DX2 ! ! D43 D(10,8,11,12) -79.8387 estimate D2E/DX2 ! ! D44 D(10,8,11,13) 39.3422 estimate D2E/DX2 ! ! D45 D(10,8,11,14) 161.4201 estimate D2E/DX2 ! ! D46 D(5,19,20,9) -85.2006 estimate D2E/DX2 ! ! D47 D(6,21,22,23) 118.2983 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 116 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405173 -1.664907 -0.931358 2 1 0 0.853028 -2.550402 -0.604493 3 1 0 1.177495 -1.478683 -1.986874 4 1 0 2.478019 -1.859862 -0.839906 5 6 0 1.020168 -0.456191 -0.068468 6 6 0 -0.509173 -0.149704 -0.231180 7 1 0 -0.732677 -0.159951 -1.306285 8 6 0 -1.002013 1.121205 0.379118 9 1 0 1.006695 2.240714 -0.067808 10 1 0 -0.854440 1.243187 1.450748 11 6 0 -2.016880 1.981819 -0.298831 12 1 0 -3.035053 1.585160 -0.138802 13 1 0 -2.009329 3.007648 0.089638 14 1 0 -1.862792 2.019335 -1.385030 15 6 0 1.456763 -0.652803 1.383361 16 1 0 1.210195 0.208341 2.007364 17 1 0 0.966365 -1.537504 1.800629 18 1 0 2.541662 -0.796831 1.420196 19 8 0 1.754057 0.613718 -0.716144 20 8 0 1.850742 1.786607 0.131888 21 8 0 -1.165250 -1.301840 0.370703 22 8 0 -2.586392 -1.218154 0.042942 23 1 0 -2.688662 -2.040312 -0.470343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093529 0.000000 3 H 1.095733 1.778999 0.000000 4 H 1.094244 1.781253 1.775442 0.000000 5 C 1.534211 2.168174 2.179570 2.165811 0.000000 6 C 2.539844 2.785373 2.773715 3.495498 1.568213 7 H 2.641186 2.953173 2.418887 3.662755 2.166198 8 C 3.908236 4.229582 4.136132 4.741667 2.603407 9 H 4.019749 4.823530 4.188783 4.424438 2.696939 10 H 4.386034 4.640127 4.832658 5.097185 2.951281 11 C 5.040749 5.373158 5.002859 5.937625 3.901361 12 H 5.559378 5.695342 5.527030 6.538630 4.540581 13 H 5.876566 6.290217 5.881744 6.685282 4.604458 14 H 4.945609 5.372840 4.673510 5.847048 4.021570 15 C 2.526844 2.813706 3.481171 2.728163 1.528751 16 H 3.490439 3.815761 4.336019 3.740560 2.187874 17 H 2.769934 2.612168 3.793839 3.059647 2.160013 18 H 2.752266 3.166364 3.732827 2.498429 2.155713 19 O 2.315204 3.291804 2.515019 2.580317 1.450097 20 O 3.638952 4.510802 3.950257 3.825519 2.400029 21 O 2.904179 2.565806 3.328347 3.879481 2.384124 22 O 4.132970 3.744819 4.284259 5.180682 3.687855 23 H 4.136780 3.580748 4.190759 5.183023 4.052945 6 7 8 9 10 6 C 0.000000 7 H 1.098139 0.000000 8 C 1.493507 2.134124 0.000000 9 H 2.835250 3.212854 2.342638 0.000000 10 H 2.210936 3.095941 1.088599 2.600941 0.000000 11 C 2.611733 2.692827 1.493394 3.043420 2.226628 12 H 3.065674 3.115985 2.148662 4.095182 2.720053 13 H 3.510308 3.689461 2.158043 3.115987 2.509923 14 H 2.805064 2.456145 2.158656 3.165128 3.108185 15 C 2.593213 3.502962 3.193930 3.268164 2.990147 16 H 2.845260 3.858842 2.894541 2.911751 2.375594 17 H 2.869050 3.799646 3.600547 4.215165 3.342153 18 H 3.528939 4.308203 4.161771 3.714426 3.961832 19 O 2.437255 2.670333 3.008831 1.904207 3.449045 20 O 3.074137 3.539984 2.939744 0.979034 3.058220 21 O 1.456062 2.074444 2.428552 4.178436 2.782133 22 O 2.351928 2.525167 2.845325 4.988618 3.322616 23 H 2.895129 2.839090 3.682602 5.669646 4.223308 11 12 13 14 15 11 C 0.000000 12 H 1.104366 0.000000 13 H 1.096946 1.768549 0.000000 14 H 1.097715 1.765159 1.781258 0.000000 15 C 4.673029 5.244222 5.204461 5.081708 0.000000 16 H 4.344856 4.952150 4.677513 4.922528 1.091671 17 H 5.068838 5.433578 5.695670 5.550104 1.094211 18 H 5.608588 6.261318 6.079142 5.932900 1.095037 19 O 4.033090 4.920630 4.532467 3.937609 2.469895 20 O 3.896425 4.897433 4.048811 4.018151 2.769860 21 O 3.457740 3.477144 4.400358 3.820912 2.884732 22 O 3.268177 2.844802 4.265277 3.611653 4.296911 23 H 4.081451 3.657042 5.124156 4.242576 4.748257 16 17 18 19 20 16 H 0.000000 17 H 1.774871 0.000000 18 H 1.768599 1.781821 0.000000 19 O 2.806708 3.403287 2.678417 0.000000 20 O 2.533502 3.823157 2.968377 1.450577 0.000000 21 O 3.256078 2.577597 3.885572 3.656905 4.323395 22 O 4.506430 3.976623 5.326470 4.771946 5.359539 23 H 5.137758 4.332361 5.698831 5.180931 5.967762 21 22 23 21 O 0.000000 22 O 1.460847 0.000000 23 H 1.890366 0.974610 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 1.405173 -1.664907 -0.931358 2 1 0 0.853028 -2.550402 -0.604493 3 1 0 1.177495 -1.478683 -1.986874 4 1 0 2.478019 -1.859862 -0.839906 5 6 0 1.020168 -0.456191 -0.068468 6 6 0 -0.509173 -0.149704 -0.231180 7 1 0 -0.732677 -0.159951 -1.306285 8 6 0 -1.002013 1.121205 0.379118 9 1 0 1.006695 2.240714 -0.067808 10 1 0 -0.854440 1.243187 1.450748 11 6 0 -2.016880 1.981819 -0.298831 12 1 0 -3.035053 1.585160 -0.138802 13 1 0 -2.009329 3.007648 0.089638 14 1 0 -1.862792 2.019335 -1.385030 15 6 0 1.456763 -0.652803 1.383361 16 1 0 1.210195 0.208341 2.007364 17 1 0 0.966365 -1.537504 1.800629 18 1 0 2.541662 -0.796831 1.420196 19 8 0 1.754057 0.613718 -0.716144 20 8 0 1.850742 1.786607 0.131888 21 8 0 -1.165250 -1.301840 0.370703 22 8 0 -2.586392 -1.218154 0.042942 23 1 0 -2.688662 -2.040312 -0.470343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5862988 1.0695717 0.7711533 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 606.0238375502 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 = 606.0085293298 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.44D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.149637911 A.U. after 17 cycles NFock= 17 Conv=0.54D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, 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 -- -19.32212 -19.31885 -19.31209 -19.30632 -10.36345 Alpha occ. eigenvalues -- -10.35353 -10.31111 -10.29235 -10.28351 -10.27703 Alpha occ. eigenvalues -- -1.22623 -1.21782 -1.03367 -1.01070 -0.89326 Alpha occ. eigenvalues -- -0.86762 -0.79522 -0.78753 -0.70098 -0.66477 Alpha occ. eigenvalues -- -0.63026 -0.59986 -0.58037 -0.57490 -0.55223 Alpha occ. eigenvalues -- -0.54494 -0.52713 -0.50767 -0.50309 -0.48761 Alpha occ. eigenvalues -- -0.47448 -0.47135 -0.46244 -0.45688 -0.43581 Alpha occ. eigenvalues -- -0.42788 -0.40832 -0.38526 -0.37033 -0.35693 Alpha occ. eigenvalues -- -0.29306 Alpha virt. eigenvalues -- 0.02649 0.03203 0.03773 0.04042 0.05109 Alpha virt. eigenvalues -- 0.05187 0.05507 0.05734 0.06698 0.07401 Alpha virt. eigenvalues -- 0.07528 0.07843 0.08238 0.08521 0.09255 Alpha virt. eigenvalues -- 0.10576 0.10719 0.11333 0.11809 0.12072 Alpha virt. eigenvalues -- 0.12253 0.13004 0.13217 0.13556 0.13938 Alpha virt. eigenvalues -- 0.14339 0.14505 0.15179 0.15581 0.15807 Alpha virt. eigenvalues -- 0.16401 0.16908 0.17617 0.17750 0.18197 Alpha virt. eigenvalues -- 0.18604 0.19257 0.19911 0.19998 0.20638 Alpha virt. eigenvalues -- 0.21629 0.21903 0.22408 0.22446 0.23065 Alpha virt. eigenvalues -- 0.23505 0.23812 0.24301 0.24535 0.24907 Alpha virt. eigenvalues -- 0.26458 0.26697 0.26834 0.27137 0.27511 Alpha virt. eigenvalues -- 0.27975 0.28595 0.28824 0.29291 0.29646 Alpha virt. eigenvalues -- 0.30287 0.30575 0.31234 0.31776 0.32464 Alpha virt. eigenvalues -- 0.32712 0.33004 0.33799 0.34209 0.34703 Alpha virt. eigenvalues -- 0.34953 0.35732 0.36076 0.36164 0.36804 Alpha virt. eigenvalues -- 0.37320 0.37518 0.38425 0.38487 0.38981 Alpha virt. eigenvalues -- 0.39072 0.39476 0.39796 0.40170 0.40602 Alpha virt. eigenvalues -- 0.41097 0.41144 0.41703 0.42255 0.42593 Alpha virt. eigenvalues -- 0.43138 0.43372 0.44105 0.44853 0.45170 Alpha virt. eigenvalues -- 0.45443 0.46014 0.46168 0.46587 0.46991 Alpha virt. eigenvalues -- 0.47290 0.47670 0.47711 0.48620 0.48722 Alpha virt. eigenvalues -- 0.49452 0.50050 0.50317 0.51300 0.51551 Alpha virt. eigenvalues -- 0.52018 0.52218 0.53141 0.53478 0.53577 Alpha virt. eigenvalues -- 0.54195 0.54682 0.55120 0.55563 0.55894 Alpha virt. eigenvalues -- 0.56076 0.56917 0.57748 0.58162 0.58387 Alpha virt. eigenvalues -- 0.58891 0.59549 0.60439 0.61038 0.61375 Alpha virt. eigenvalues -- 0.61917 0.62176 0.62921 0.63526 0.64462 Alpha virt. eigenvalues -- 0.65338 0.65547 0.66154 0.66474 0.67249 Alpha virt. eigenvalues -- 0.68374 0.68863 0.69871 0.70462 0.71818 Alpha virt. eigenvalues -- 0.71975 0.73343 0.73629 0.74431 0.74614 Alpha virt. eigenvalues -- 0.75279 0.76068 0.76179 0.76806 0.77877 Alpha virt. eigenvalues -- 0.78081 0.78615 0.79446 0.80081 0.80494 Alpha virt. eigenvalues -- 0.80930 0.81092 0.81878 0.82265 0.82843 Alpha virt. eigenvalues -- 0.83007 0.83600 0.84553 0.84863 0.85588 Alpha virt. eigenvalues -- 0.86304 0.86383 0.88114 0.88359 0.88869 Alpha virt. eigenvalues -- 0.89554 0.89858 0.90884 0.91423 0.91830 Alpha virt. eigenvalues -- 0.91922 0.92187 0.93033 0.93568 0.93732 Alpha virt. eigenvalues -- 0.94358 0.94538 0.95416 0.95663 0.96565 Alpha virt. eigenvalues -- 0.96814 0.97448 0.98047 0.98625 0.98978 Alpha virt. eigenvalues -- 0.99384 1.00088 1.01218 1.01835 1.01931 Alpha virt. eigenvalues -- 1.02647 1.03537 1.04004 1.04087 1.05049 Alpha virt. eigenvalues -- 1.05946 1.06188 1.06404 1.06884 1.07495 Alpha virt. eigenvalues -- 1.08144 1.08925 1.09444 1.10353 1.10902 Alpha virt. eigenvalues -- 1.11661 1.11879 1.12543 1.13135 1.14866 Alpha virt. eigenvalues -- 1.15013 1.15756 1.15924 1.16395 1.16972 Alpha virt. eigenvalues -- 1.17531 1.18103 1.19088 1.20041 1.20700 Alpha virt. eigenvalues -- 1.21032 1.21351 1.21645 1.21874 1.23458 Alpha virt. eigenvalues -- 1.24473 1.24771 1.25216 1.26578 1.27147 Alpha virt. eigenvalues -- 1.28063 1.29156 1.30018 1.30517 1.30787 Alpha virt. eigenvalues -- 1.32002 1.32134 1.32524 1.33782 1.34273 Alpha virt. eigenvalues -- 1.34632 1.36083 1.36430 1.36887 1.38513 Alpha virt. eigenvalues -- 1.38630 1.39360 1.39790 1.40318 1.40994 Alpha virt. eigenvalues -- 1.41481 1.42115 1.42956 1.43376 1.44250 Alpha virt. eigenvalues -- 1.44901 1.45290 1.45741 1.46417 1.47731 Alpha virt. eigenvalues -- 1.47975 1.49010 1.49366 1.50460 1.51666 Alpha virt. eigenvalues -- 1.52129 1.52205 1.52839 1.53529 1.53861 Alpha virt. eigenvalues -- 1.55330 1.56099 1.56719 1.57633 1.58074 Alpha virt. eigenvalues -- 1.58535 1.59672 1.60367 1.60986 1.61493 Alpha virt. eigenvalues -- 1.61902 1.62407 1.62737 1.63104 1.64098 Alpha virt. eigenvalues -- 1.64555 1.65826 1.65997 1.66435 1.66740 Alpha virt. eigenvalues -- 1.67792 1.68431 1.68837 1.69032 1.69420 Alpha virt. eigenvalues -- 1.70791 1.71772 1.71957 1.72552 1.73307 Alpha virt. eigenvalues -- 1.73898 1.74914 1.75811 1.77161 1.77391 Alpha virt. eigenvalues -- 1.78009 1.78163 1.79267 1.80458 1.81012 Alpha virt. eigenvalues -- 1.81244 1.82081 1.82893 1.83292 1.84198 Alpha virt. eigenvalues -- 1.84255 1.85388 1.85885 1.87218 1.88106 Alpha virt. eigenvalues -- 1.89157 1.89894 1.90641 1.91195 1.92713 Alpha virt. eigenvalues -- 1.93166 1.94294 1.95092 1.96508 1.97924 Alpha virt. eigenvalues -- 1.99019 2.00060 2.00655 2.01252 2.02093 Alpha virt. eigenvalues -- 2.02305 2.03072 2.04696 2.05706 2.06131 Alpha virt. eigenvalues -- 2.06420 2.07821 2.08506 2.10413 2.11122 Alpha virt. eigenvalues -- 2.11853 2.12665 2.13362 2.14203 2.15117 Alpha virt. eigenvalues -- 2.15481 2.17659 2.18415 2.19044 2.19476 Alpha virt. eigenvalues -- 2.19981 2.21575 2.22450 2.23210 2.24267 Alpha virt. eigenvalues -- 2.24938 2.25197 2.26692 2.28625 2.29506 Alpha virt. eigenvalues -- 2.30246 2.30734 2.32082 2.33513 2.34383 Alpha virt. eigenvalues -- 2.35477 2.36737 2.38513 2.39383 2.39494 Alpha virt. eigenvalues -- 2.41040 2.41541 2.42948 2.44173 2.45379 Alpha virt. eigenvalues -- 2.46327 2.46701 2.47726 2.50128 2.51972 Alpha virt. eigenvalues -- 2.53585 2.54265 2.54641 2.55821 2.56516 Alpha virt. eigenvalues -- 2.59152 2.60157 2.62401 2.63138 2.63744 Alpha virt. eigenvalues -- 2.64075 2.67445 2.67987 2.71296 2.72401 Alpha virt. eigenvalues -- 2.74360 2.75121 2.76205 2.77849 2.79490 Alpha virt. eigenvalues -- 2.81411 2.82044 2.84005 2.85607 2.88518 Alpha virt. eigenvalues -- 2.89349 2.91509 2.93063 2.94066 2.95234 Alpha virt. eigenvalues -- 2.96770 2.97541 3.00062 3.01847 3.04756 Alpha virt. eigenvalues -- 3.07684 3.08659 3.11504 3.13520 3.14413 Alpha virt. eigenvalues -- 3.17894 3.17926 3.19880 3.21346 3.22231 Alpha virt. eigenvalues -- 3.23615 3.23990 3.25320 3.27051 3.27800 Alpha virt. eigenvalues -- 3.30078 3.32789 3.34161 3.35666 3.36965 Alpha virt. eigenvalues -- 3.38697 3.39964 3.41029 3.41738 3.42258 Alpha virt. eigenvalues -- 3.44000 3.44172 3.45357 3.47030 3.47309 Alpha virt. eigenvalues -- 3.49412 3.49884 3.52032 3.52889 3.53570 Alpha virt. eigenvalues -- 3.55138 3.55571 3.56605 3.57494 3.58879 Alpha virt. eigenvalues -- 3.59445 3.60300 3.61688 3.62852 3.63827 Alpha virt. eigenvalues -- 3.64312 3.65354 3.65906 3.67693 3.67756 Alpha virt. eigenvalues -- 3.68261 3.70146 3.70626 3.71639 3.72640 Alpha virt. eigenvalues -- 3.73996 3.74834 3.76805 3.77666 3.78088 Alpha virt. eigenvalues -- 3.78939 3.79987 3.81237 3.82458 3.83175 Alpha virt. eigenvalues -- 3.84381 3.86737 3.87841 3.88513 3.89581 Alpha virt. eigenvalues -- 3.89793 3.90752 3.91515 3.92724 3.94334 Alpha virt. eigenvalues -- 3.96454 3.96743 3.99164 4.00228 4.00808 Alpha virt. eigenvalues -- 4.01841 4.02872 4.03507 4.04099 4.05226 Alpha virt. eigenvalues -- 4.06110 4.07696 4.08808 4.10012 4.11007 Alpha virt. eigenvalues -- 4.11315 4.13021 4.14468 4.16027 4.16987 Alpha virt. eigenvalues -- 4.17507 4.18682 4.20263 4.22535 4.22912 Alpha virt. eigenvalues -- 4.24364 4.24971 4.26306 4.27296 4.28731 Alpha virt. eigenvalues -- 4.29317 4.30739 4.31618 4.33462 4.35002 Alpha virt. eigenvalues -- 4.36604 4.37920 4.39660 4.40646 4.41236 Alpha virt. eigenvalues -- 4.43132 4.43651 4.44632 4.44777 4.46952 Alpha virt. eigenvalues -- 4.48075 4.49323 4.50324 4.51224 4.53941 Alpha virt. eigenvalues -- 4.54937 4.56547 4.56871 4.59087 4.59561 Alpha virt. eigenvalues -- 4.61057 4.61981 4.62942 4.63883 4.65943 Alpha virt. eigenvalues -- 4.66700 4.67461 4.68868 4.69490 4.71251 Alpha virt. eigenvalues -- 4.72341 4.73884 4.75407 4.77254 4.78570 Alpha virt. eigenvalues -- 4.80330 4.82136 4.83646 4.84897 4.85975 Alpha virt. eigenvalues -- 4.88592 4.90093 4.91947 4.92814 4.94725 Alpha virt. eigenvalues -- 4.95396 4.98448 4.99392 5.00544 5.01334 Alpha virt. eigenvalues -- 5.02903 5.03011 5.04608 5.06796 5.07087 Alpha virt. eigenvalues -- 5.09185 5.09984 5.10916 5.11826 5.12399 Alpha virt. eigenvalues -- 5.13540 5.14582 5.17174 5.17750 5.19264 Alpha virt. eigenvalues -- 5.20179 5.21682 5.23003 5.23886 5.24713 Alpha virt. eigenvalues -- 5.26335 5.27513 5.29152 5.30642 5.30938 Alpha virt. eigenvalues -- 5.34131 5.35615 5.35962 5.38367 5.39795 Alpha virt. eigenvalues -- 5.42420 5.43723 5.47568 5.48206 5.50173 Alpha virt. eigenvalues -- 5.52287 5.55277 5.56197 5.58799 5.59758 Alpha virt. eigenvalues -- 5.62988 5.64268 5.67203 5.70244 5.78672 Alpha virt. eigenvalues -- 5.79982 5.82604 5.84657 5.86261 5.88436 Alpha virt. eigenvalues -- 5.92208 5.93840 5.95856 5.97895 6.02161 Alpha virt. eigenvalues -- 6.02846 6.05756 6.08090 6.09529 6.11913 Alpha virt. eigenvalues -- 6.16713 6.20648 6.30520 6.34588 6.37616 Alpha virt. eigenvalues -- 6.38744 6.43627 6.45052 6.50444 6.53136 Alpha virt. eigenvalues -- 6.54847 6.56060 6.58026 6.58940 6.59809 Alpha virt. eigenvalues -- 6.63419 6.65611 6.67717 6.68626 6.71432 Alpha virt. eigenvalues -- 6.73566 6.74962 6.77001 6.79309 6.81918 Alpha virt. eigenvalues -- 6.83887 6.87023 6.88558 6.93111 6.95393 Alpha virt. eigenvalues -- 6.95674 6.97795 7.00485 7.02117 7.04149 Alpha virt. eigenvalues -- 7.05124 7.06690 7.07682 7.12470 7.12935 Alpha virt. eigenvalues -- 7.18815 7.20923 7.23855 7.31772 7.32797 Alpha virt. eigenvalues -- 7.40712 7.46679 7.48530 7.57245 7.65479 Alpha virt. eigenvalues -- 7.68831 7.73267 7.83364 7.83716 8.14017 Alpha virt. eigenvalues -- 8.18941 8.33426 8.38881 14.75347 15.49454 Alpha virt. eigenvalues -- 15.55669 15.67085 16.39890 17.29143 17.51315 Alpha virt. eigenvalues -- 17.94016 18.54609 19.58797 Beta occ. eigenvalues -- -19.32016 -19.31893 -19.31215 -19.30547 -10.36302 Beta occ. eigenvalues -- -10.35430 -10.30032 -10.29295 -10.28348 -10.27705 Beta occ. eigenvalues -- -1.22380 -1.21676 -1.03134 -1.00876 -0.87929 Beta occ. eigenvalues -- -0.86079 -0.79504 -0.78442 -0.68643 -0.66041 Beta occ. eigenvalues -- -0.62683 -0.59736 -0.57447 -0.57262 -0.54954 Beta occ. eigenvalues -- -0.54138 -0.52503 -0.49927 -0.49241 -0.48568 Beta occ. eigenvalues -- -0.47363 -0.46966 -0.46173 -0.45284 -0.43410 Beta occ. eigenvalues -- -0.42543 -0.40308 -0.38097 -0.36866 -0.35445 Beta virt. eigenvalues -- -0.00727 0.02725 0.03380 0.03841 0.04118 Beta virt. eigenvalues -- 0.05250 0.05299 0.05651 0.05833 0.06770 Beta virt. eigenvalues -- 0.07537 0.07744 0.07928 0.08435 0.08604 Beta virt. eigenvalues -- 0.09323 0.10699 0.10824 0.11396 0.11924 Beta virt. eigenvalues -- 0.12158 0.12328 0.13078 0.13293 0.13653 Beta virt. eigenvalues -- 0.14114 0.14456 0.14616 0.15258 0.15651 Beta virt. eigenvalues -- 0.15932 0.16504 0.16977 0.17708 0.18078 Beta virt. eigenvalues -- 0.18319 0.18683 0.19388 0.20082 0.20173 Beta virt. eigenvalues -- 0.20712 0.21789 0.21979 0.22507 0.22574 Beta virt. eigenvalues -- 0.23266 0.23883 0.24032 0.24376 0.24641 Beta virt. eigenvalues -- 0.25012 0.26594 0.26806 0.27062 0.27202 Beta virt. eigenvalues -- 0.27642 0.28093 0.28697 0.28944 0.29386 Beta virt. eigenvalues -- 0.29792 0.30397 0.30689 0.31295 0.31908 Beta virt. eigenvalues -- 0.32593 0.32842 0.33083 0.33878 0.34302 Beta virt. eigenvalues -- 0.35001 0.35210 0.35878 0.36191 0.36482 Beta virt. eigenvalues -- 0.36874 0.37474 0.37669 0.38617 0.38668 Beta virt. eigenvalues -- 0.39062 0.39141 0.39581 0.39989 0.40346 Beta virt. eigenvalues -- 0.40764 0.41164 0.41234 0.41859 0.42354 Beta virt. eigenvalues -- 0.42721 0.43250 0.43488 0.44234 0.44950 Beta virt. eigenvalues -- 0.45230 0.45572 0.46069 0.46463 0.46758 Beta virt. eigenvalues -- 0.47111 0.47346 0.47720 0.47892 0.48691 Beta virt. eigenvalues -- 0.48777 0.49620 0.50155 0.50462 0.51317 Beta virt. eigenvalues -- 0.51662 0.52155 0.52282 0.53235 0.53735 Beta virt. eigenvalues -- 0.53803 0.54292 0.54740 0.55207 0.55673 Beta virt. eigenvalues -- 0.55943 0.56154 0.57007 0.57830 0.58273 Beta virt. eigenvalues -- 0.58537 0.58925 0.59697 0.60559 0.61061 Beta virt. eigenvalues -- 0.61432 0.61940 0.62422 0.63144 0.63568 Beta virt. eigenvalues -- 0.64540 0.65368 0.65602 0.66235 0.66584 Beta virt. eigenvalues -- 0.67309 0.68458 0.68906 0.69954 0.70598 Beta virt. eigenvalues -- 0.71861 0.72177 0.73362 0.73709 0.74459 Beta virt. eigenvalues -- 0.74719 0.75423 0.76096 0.76236 0.76956 Beta virt. eigenvalues -- 0.77883 0.78159 0.78653 0.79546 0.80131 Beta virt. eigenvalues -- 0.80527 0.81014 0.81203 0.81951 0.82314 Beta virt. eigenvalues -- 0.82931 0.83035 0.83712 0.84616 0.84972 Beta virt. eigenvalues -- 0.85672 0.86409 0.86482 0.88192 0.88441 Beta virt. eigenvalues -- 0.88932 0.89662 0.90004 0.90944 0.91550 Beta virt. eigenvalues -- 0.91846 0.92087 0.92235 0.93077 0.93604 Beta virt. eigenvalues -- 0.93773 0.94374 0.94588 0.95404 0.95792 Beta virt. eigenvalues -- 0.96650 0.96862 0.97400 0.98155 0.98675 Beta virt. eigenvalues -- 0.99019 0.99474 1.00199 1.01272 1.01818 Beta virt. eigenvalues -- 1.01957 1.02727 1.03551 1.04148 1.04260 Beta virt. eigenvalues -- 1.05186 1.05987 1.06241 1.06517 1.06983 Beta virt. eigenvalues -- 1.07512 1.08234 1.09006 1.09476 1.10341 Beta virt. eigenvalues -- 1.11118 1.11663 1.11916 1.12598 1.13201 Beta virt. eigenvalues -- 1.15021 1.15098 1.15866 1.15935 1.16483 Beta virt. eigenvalues -- 1.16945 1.17565 1.18243 1.19046 1.20042 Beta virt. eigenvalues -- 1.20757 1.21108 1.21400 1.21700 1.22001 Beta virt. eigenvalues -- 1.23543 1.24549 1.24875 1.25243 1.26625 Beta virt. eigenvalues -- 1.27325 1.28068 1.29212 1.30119 1.30571 Beta virt. eigenvalues -- 1.30859 1.32019 1.32290 1.32564 1.33906 Beta virt. eigenvalues -- 1.34341 1.34675 1.36122 1.36430 1.36968 Beta virt. eigenvalues -- 1.38558 1.38744 1.39499 1.39837 1.40390 Beta virt. eigenvalues -- 1.41181 1.41565 1.42205 1.42957 1.43426 Beta virt. eigenvalues -- 1.44293 1.44999 1.45512 1.45807 1.46494 Beta virt. eigenvalues -- 1.47839 1.48112 1.49027 1.49343 1.50688 Beta virt. eigenvalues -- 1.51721 1.52193 1.52346 1.52954 1.53716 Beta virt. eigenvalues -- 1.53965 1.55438 1.56289 1.56800 1.57690 Beta virt. eigenvalues -- 1.58111 1.58640 1.59764 1.60568 1.61040 Beta virt. eigenvalues -- 1.61610 1.62006 1.62509 1.62841 1.63159 Beta virt. eigenvalues -- 1.64279 1.64669 1.65865 1.66118 1.66547 Beta virt. eigenvalues -- 1.66820 1.67880 1.68590 1.68962 1.69099 Beta virt. eigenvalues -- 1.69585 1.70891 1.71861 1.72031 1.72728 Beta virt. eigenvalues -- 1.73411 1.74075 1.75055 1.75929 1.77351 Beta virt. eigenvalues -- 1.77532 1.78193 1.78354 1.79476 1.80512 Beta virt. eigenvalues -- 1.81099 1.81410 1.82169 1.83129 1.83370 Beta virt. eigenvalues -- 1.84362 1.84514 1.85646 1.86127 1.87385 Beta virt. eigenvalues -- 1.88196 1.89244 1.90032 1.90730 1.91321 Beta virt. eigenvalues -- 1.92976 1.93386 1.94530 1.95182 1.96677 Beta virt. eigenvalues -- 1.97955 1.99076 2.00170 2.00757 2.01343 Beta virt. eigenvalues -- 2.02137 2.02662 2.03538 2.04793 2.05920 Beta virt. eigenvalues -- 2.06285 2.06566 2.08259 2.08715 2.10525 Beta virt. eigenvalues -- 2.11248 2.11914 2.12887 2.13494 2.14396 Beta virt. eigenvalues -- 2.15188 2.15546 2.17770 2.18484 2.19163 Beta virt. eigenvalues -- 2.19633 2.20200 2.21708 2.22545 2.23345 Beta virt. eigenvalues -- 2.24383 2.25132 2.25293 2.26787 2.28748 Beta virt. eigenvalues -- 2.29549 2.30382 2.30881 2.32453 2.33693 Beta virt. eigenvalues -- 2.34488 2.35589 2.36843 2.38640 2.39505 Beta virt. eigenvalues -- 2.39639 2.41189 2.41843 2.43178 2.44287 Beta virt. eigenvalues -- 2.45577 2.46516 2.46779 2.47932 2.50260 Beta virt. eigenvalues -- 2.52178 2.53740 2.54403 2.54941 2.55960 Beta virt. eigenvalues -- 2.56690 2.59284 2.60277 2.62603 2.63321 Beta virt. eigenvalues -- 2.63984 2.64155 2.67542 2.68120 2.71364 Beta virt. eigenvalues -- 2.72502 2.74505 2.75259 2.76332 2.78052 Beta virt. eigenvalues -- 2.79940 2.81515 2.82171 2.84205 2.85734 Beta virt. eigenvalues -- 2.88573 2.89765 2.91716 2.93133 2.94331 Beta virt. eigenvalues -- 2.95463 2.96912 2.97755 3.00169 3.02011 Beta virt. eigenvalues -- 3.04949 3.08257 3.09369 3.11660 3.13608 Beta virt. eigenvalues -- 3.14810 3.18033 3.18086 3.20246 3.21475 Beta virt. eigenvalues -- 3.22419 3.24026 3.24141 3.25923 3.27433 Beta virt. eigenvalues -- 3.28094 3.30646 3.33111 3.34677 3.36011 Beta virt. eigenvalues -- 3.37679 3.39232 3.40396 3.41532 3.42134 Beta virt. eigenvalues -- 3.42483 3.44133 3.44356 3.45664 3.47400 Beta virt. eigenvalues -- 3.47535 3.49788 3.50204 3.52417 3.53022 Beta virt. eigenvalues -- 3.53993 3.55272 3.56271 3.56859 3.58020 Beta virt. eigenvalues -- 3.59090 3.59936 3.60698 3.62071 3.62999 Beta virt. eigenvalues -- 3.63988 3.64867 3.65796 3.66522 3.67806 Beta virt. eigenvalues -- 3.67963 3.68649 3.70529 3.71239 3.71853 Beta virt. eigenvalues -- 3.72889 3.74579 3.75022 3.77330 3.78326 Beta virt. eigenvalues -- 3.78517 3.79439 3.80349 3.81957 3.82974 Beta virt. eigenvalues -- 3.83680 3.84921 3.87241 3.88145 3.88737 Beta virt. eigenvalues -- 3.89867 3.90241 3.91334 3.91643 3.93073 Beta virt. eigenvalues -- 3.94561 3.96956 3.97550 3.99537 4.00426 Beta virt. eigenvalues -- 4.01155 4.02205 4.03204 4.03826 4.04961 Beta virt. eigenvalues -- 4.05435 4.06969 4.07838 4.09050 4.10432 Beta virt. eigenvalues -- 4.11212 4.11898 4.13339 4.14718 4.16410 Beta virt. eigenvalues -- 4.17102 4.17810 4.18940 4.20457 4.22774 Beta virt. eigenvalues -- 4.23125 4.24744 4.25274 4.26827 4.27344 Beta virt. eigenvalues -- 4.28981 4.29516 4.30837 4.31878 4.33722 Beta virt. eigenvalues -- 4.35307 4.36832 4.38253 4.39841 4.40865 Beta virt. eigenvalues -- 4.41375 4.43346 4.43868 4.44861 4.45055 Beta virt. eigenvalues -- 4.47224 4.48552 4.49562 4.50796 4.51410 Beta virt. eigenvalues -- 4.54155 4.55090 4.56963 4.57150 4.59311 Beta virt. eigenvalues -- 4.59770 4.61371 4.62251 4.63286 4.64109 Beta virt. eigenvalues -- 4.66174 4.66935 4.67594 4.68997 4.69571 Beta virt. eigenvalues -- 4.71425 4.72457 4.74019 4.75508 4.77535 Beta virt. eigenvalues -- 4.78745 4.80513 4.82239 4.83845 4.85057 Beta virt. eigenvalues -- 4.86148 4.88743 4.90269 4.92198 4.93259 Beta virt. eigenvalues -- 4.95016 4.95790 4.98684 4.99928 5.00739 Beta virt. eigenvalues -- 5.01506 5.03104 5.03217 5.04783 5.07172 Beta virt. eigenvalues -- 5.07211 5.09376 5.10153 5.11103 5.12230 Beta virt. eigenvalues -- 5.12458 5.13812 5.14658 5.17406 5.17863 Beta virt. eigenvalues -- 5.19404 5.20605 5.21876 5.23134 5.24384 Beta virt. eigenvalues -- 5.24990 5.26473 5.27611 5.29287 5.30711 Beta virt. eigenvalues -- 5.31211 5.34208 5.35808 5.36118 5.38585 Beta virt. eigenvalues -- 5.40032 5.42491 5.43919 5.47773 5.48396 Beta virt. eigenvalues -- 5.50384 5.52600 5.55410 5.56229 5.58875 Beta virt. eigenvalues -- 5.59967 5.63079 5.64341 5.67356 5.70378 Beta virt. eigenvalues -- 5.79071 5.80314 5.82694 5.84802 5.86456 Beta virt. eigenvalues -- 5.88526 5.92294 5.94135 5.96154 5.97950 Beta virt. eigenvalues -- 6.02272 6.02928 6.05848 6.08331 6.09900 Beta virt. eigenvalues -- 6.11984 6.16766 6.20741 6.30611 6.34677 Beta virt. eigenvalues -- 6.38003 6.38821 6.43686 6.45137 6.50550 Beta virt. eigenvalues -- 6.53243 6.54930 6.56245 6.58130 6.59071 Beta virt. eigenvalues -- 6.59865 6.63480 6.65738 6.67888 6.68671 Beta virt. eigenvalues -- 6.71588 6.73674 6.75042 6.77141 6.79387 Beta virt. eigenvalues -- 6.82004 6.83948 6.87121 6.88745 6.93172 Beta virt. eigenvalues -- 6.95470 6.95734 6.97899 7.00548 7.02220 Beta virt. eigenvalues -- 7.04227 7.05245 7.06873 7.07825 7.12574 Beta virt. eigenvalues -- 7.13148 7.19047 7.21079 7.24021 7.31890 Beta virt. eigenvalues -- 7.33057 7.40880 7.47025 7.48590 7.57414 Beta virt. eigenvalues -- 7.65564 7.69015 7.73364 7.83510 7.83945 Beta virt. eigenvalues -- 8.14152 8.19083 8.33546 8.38913 14.75480 Beta virt. eigenvalues -- 15.49637 15.55757 15.67105 16.41220 17.29211 Beta virt. eigenvalues -- 17.51384 17.94027 18.54874 19.59060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.112195 0.422226 0.528607 0.389152 -0.824253 -0.015652 2 H 0.422226 0.394855 -0.005190 -0.026974 -0.074957 0.008570 3 H 0.528607 -0.005190 0.477175 -0.017773 -0.134884 -0.052637 4 H 0.389152 -0.026974 -0.017773 0.444638 -0.047706 -0.006568 5 C -0.824253 -0.074957 -0.134884 -0.047706 7.525099 -0.920238 6 C -0.015652 0.008570 -0.052637 -0.006568 -0.920238 6.565664 7 H -0.130801 -0.004120 -0.056436 -0.001845 -0.233150 0.610359 8 C 0.013910 0.000427 0.014588 0.000486 0.267165 -0.679766 9 H 0.004766 0.000925 -0.001002 -0.001297 -0.012912 0.011169 10 H -0.003143 -0.000419 0.002916 -0.000503 -0.019620 -0.185223 11 C -0.005515 -0.000613 -0.001473 0.001110 -0.044706 0.040376 12 H 0.000316 0.000107 0.000073 -0.000003 0.002551 0.001535 13 H 0.001434 0.000042 -0.000245 0.000108 -0.018402 0.034705 14 H -0.000649 -0.000132 0.000292 0.000277 0.018737 -0.024492 15 C -0.100995 -0.015796 -0.005126 -0.020919 -0.612579 0.026397 16 H 0.020311 0.001518 0.001280 -0.000715 -0.085326 -0.008109 17 H -0.015840 -0.002063 -0.000765 0.001184 0.096217 -0.023335 18 H -0.036682 -0.000401 -0.005632 -0.005657 -0.143983 0.031845 19 O 0.045467 -0.000967 0.027117 0.018720 -0.742599 0.312934 20 O 0.004039 0.002025 -0.002053 -0.005427 -0.045936 -0.014435 21 O 0.008135 0.005333 -0.015275 0.004342 -0.042340 -0.197496 22 O -0.008869 -0.005065 -0.003029 0.000642 0.020244 -0.190935 23 H 0.001364 -0.000755 -0.001114 0.000180 -0.008005 0.032176 7 8 9 10 11 12 1 C -0.130801 0.013910 0.004766 -0.003143 -0.005515 0.000316 2 H -0.004120 0.000427 0.000925 -0.000419 -0.000613 0.000107 3 H -0.056436 0.014588 -0.001002 0.002916 -0.001473 0.000073 4 H -0.001845 0.000486 -0.001297 -0.000503 0.001110 -0.000003 5 C -0.233150 0.267165 -0.012912 -0.019620 -0.044706 0.002551 6 C 0.610359 -0.679766 0.011169 -0.185223 0.040376 0.001535 7 H 0.717090 -0.300897 0.006546 -0.020899 0.044915 -0.003235 8 C -0.300897 7.315216 0.020769 0.366023 -0.324420 -0.029057 9 H 0.006546 0.020769 0.510671 0.000880 -0.002720 0.001021 10 H -0.020899 0.366023 0.000880 0.702803 -0.141888 -0.010358 11 C 0.044915 -0.324420 -0.002720 -0.141888 6.183920 0.417089 12 H -0.003235 -0.029057 0.001021 -0.010358 0.417089 0.351124 13 H 0.005851 -0.088151 -0.001591 -0.035886 0.441030 0.001220 14 H -0.006266 -0.004125 -0.003647 -0.000675 0.390730 0.001080 15 C 0.039799 -0.102193 -0.006105 0.012117 0.000891 -0.000597 16 H 0.001416 -0.031910 -0.002419 -0.008623 -0.000395 -0.000137 17 H -0.001523 -0.001354 -0.001334 -0.005515 0.001483 0.000005 18 H 0.005234 -0.005952 0.001238 0.001830 -0.000134 -0.000006 19 O 0.051398 -0.024281 0.048984 0.005350 0.014313 0.000066 20 O -0.008243 -0.021020 0.177931 -0.011747 -0.001431 0.000355 21 O -0.045127 0.063433 0.002472 0.057409 0.000618 0.000169 22 O 0.024093 0.044190 0.000495 -0.018723 0.014399 -0.003067 23 H 0.018194 -0.025545 -0.000080 -0.001552 0.000616 -0.000382 13 14 15 16 17 18 1 C 0.001434 -0.000649 -0.100995 0.020311 -0.015840 -0.036682 2 H 0.000042 -0.000132 -0.015796 0.001518 -0.002063 -0.000401 3 H -0.000245 0.000292 -0.005126 0.001280 -0.000765 -0.005632 4 H 0.000108 0.000277 -0.020919 -0.000715 0.001184 -0.005657 5 C -0.018402 0.018737 -0.612579 -0.085326 0.096217 -0.143983 6 C 0.034705 -0.024492 0.026397 -0.008109 -0.023335 0.031845 7 H 0.005851 -0.006266 0.039799 0.001416 -0.001523 0.005234 8 C -0.088151 -0.004125 -0.102193 -0.031910 -0.001354 -0.005952 9 H -0.001591 -0.003647 -0.006105 -0.002419 -0.001334 0.001238 10 H -0.035886 -0.000675 0.012117 -0.008623 -0.005515 0.001830 11 C 0.441030 0.390730 0.000891 -0.000395 0.001483 -0.000134 12 H 0.001220 0.001080 -0.000597 -0.000137 0.000005 -0.000006 13 H 0.399261 -0.016130 0.000306 0.001035 -0.000062 -0.000108 14 H -0.016130 0.384083 -0.000135 -0.000456 0.000145 -0.000111 15 C 0.000306 -0.000135 6.770140 0.434732 0.324025 0.509245 16 H 0.001035 -0.000456 0.434732 0.392177 -0.017011 0.011842 17 H -0.000062 0.000145 0.324025 -0.017011 0.396713 -0.017057 18 H -0.000108 -0.000111 0.509245 0.011842 -0.017057 0.405127 19 O 0.004318 -0.003564 0.060248 -0.001118 -0.017163 0.016206 20 O -0.000205 0.000342 0.001652 -0.003705 0.006761 -0.009278 21 O -0.003826 0.002060 0.029644 -0.003665 0.011913 0.001146 22 O -0.003287 0.003947 -0.008282 -0.003395 -0.003404 -0.000263 23 H -0.000036 -0.000676 0.001273 0.000386 -0.000025 -0.000122 19 20 21 22 23 1 C 0.045467 0.004039 0.008135 -0.008869 0.001364 2 H -0.000967 0.002025 0.005333 -0.005065 -0.000755 3 H 0.027117 -0.002053 -0.015275 -0.003029 -0.001114 4 H 0.018720 -0.005427 0.004342 0.000642 0.000180 5 C -0.742599 -0.045936 -0.042340 0.020244 -0.008005 6 C 0.312934 -0.014435 -0.197496 -0.190935 0.032176 7 H 0.051398 -0.008243 -0.045127 0.024093 0.018194 8 C -0.024281 -0.021020 0.063433 0.044190 -0.025545 9 H 0.048984 0.177931 0.002472 0.000495 -0.000080 10 H 0.005350 -0.011747 0.057409 -0.018723 -0.001552 11 C 0.014313 -0.001431 0.000618 0.014399 0.000616 12 H 0.000066 0.000355 0.000169 -0.003067 -0.000382 13 H 0.004318 -0.000205 -0.003826 -0.003287 -0.000036 14 H -0.003564 0.000342 0.002060 0.003947 -0.000676 15 C 0.060248 0.001652 0.029644 -0.008282 0.001273 16 H -0.001118 -0.003705 -0.003665 -0.003395 0.000386 17 H -0.017163 0.006761 0.011913 -0.003404 -0.000025 18 H 0.016206 -0.009278 0.001146 -0.000263 -0.000122 19 O 8.984875 -0.172760 0.012852 -0.003178 -0.000339 20 O -0.172760 8.548738 0.002049 -0.000226 -0.000039 21 O 0.012852 0.002049 8.761724 -0.156870 0.031399 22 O -0.003178 -0.000226 -0.156870 8.442069 0.186668 23 H -0.000339 -0.000039 0.031399 0.186668 0.600612 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014990 -0.002210 0.001741 0.002496 -0.008366 -0.000959 2 H -0.002210 -0.000360 -0.000456 0.001409 0.003232 -0.002048 3 H 0.001741 -0.000456 0.001827 -0.000689 -0.000762 -0.000083 4 H 0.002496 0.001409 -0.000689 -0.000751 -0.005062 0.000740 5 C -0.008366 0.003232 -0.000762 -0.005062 0.048185 -0.018204 6 C -0.000959 -0.002048 -0.000083 0.000740 -0.018204 -0.020710 7 H -0.003368 -0.000264 -0.001142 0.000423 -0.003256 0.011744 8 C -0.002290 0.000067 -0.000159 0.000551 0.021207 -0.020446 9 H -0.000678 -0.000044 -0.000122 0.000065 -0.000521 0.003227 10 H -0.002442 0.000000 -0.000100 0.000028 0.002676 -0.010709 11 C 0.000161 0.000152 0.000022 -0.000061 -0.005600 0.000035 12 H -0.000222 0.000003 0.000023 -0.000006 0.000066 0.001610 13 H 0.000406 0.000008 -0.000019 0.000022 0.000166 0.000049 14 H -0.000033 0.000014 -0.000095 0.000013 -0.000113 0.001790 15 C -0.001730 -0.000111 -0.000640 0.001107 -0.001348 0.008135 16 H 0.000663 -0.000199 0.000198 -0.000119 -0.001635 0.001091 17 H -0.000053 0.000086 -0.000048 0.000143 0.000704 0.000353 18 H -0.001004 0.000130 -0.000052 -0.000110 0.001468 -0.000968 19 O 0.000024 -0.000277 -0.000513 0.001070 -0.002934 0.001046 20 O 0.001018 -0.000033 0.000053 -0.000070 -0.000937 0.006094 21 O 0.000372 -0.000093 0.000425 -0.000516 0.000696 -0.021111 22 O 0.000711 0.000002 0.000051 0.000019 -0.001940 0.002297 23 H 0.000366 0.000031 -0.000019 0.000012 -0.000767 0.000797 7 8 9 10 11 12 1 C -0.003368 -0.002290 -0.000678 -0.002442 0.000161 -0.000222 2 H -0.000264 0.000067 -0.000044 0.000000 0.000152 0.000003 3 H -0.001142 -0.000159 -0.000122 -0.000100 0.000022 0.000023 4 H 0.000423 0.000551 0.000065 0.000028 -0.000061 -0.000006 5 C -0.003256 0.021207 -0.000521 0.002676 -0.005600 0.000066 6 C 0.011744 -0.020446 0.003227 -0.010709 0.000035 0.001610 7 H 0.009072 -0.022687 -0.000098 0.001382 0.000671 0.000329 8 C -0.022687 1.268649 0.005232 -0.039449 -0.063277 -0.007391 9 H -0.000098 0.005232 -0.015888 -0.001017 -0.001115 0.000026 10 H 0.001382 -0.039449 -0.001017 -0.044266 0.003990 0.003905 11 C 0.000671 -0.063277 -0.001115 0.003990 -0.037040 0.021207 12 H 0.000329 -0.007391 0.000026 0.003905 0.021207 0.042808 13 H -0.000153 -0.008470 0.000010 -0.008505 0.007710 -0.009149 14 H -0.001516 -0.012108 -0.000520 -0.001953 0.003976 -0.001673 15 C 0.000918 -0.009363 -0.000049 -0.003025 0.000978 -0.000024 16 H -0.000183 0.002594 0.000244 -0.000570 -0.000349 -0.000211 17 H 0.000108 -0.000588 0.000054 0.000122 0.000043 0.000045 18 H 0.000072 0.001070 0.000023 0.000145 0.000089 0.000018 19 O 0.000513 0.002333 -0.000647 0.000559 0.000106 0.000029 20 O -0.000252 -0.025909 0.006060 -0.005158 0.002490 -0.000091 21 O 0.003375 -0.042975 0.000104 0.009961 0.003691 0.001336 22 O -0.003710 0.011018 -0.000035 -0.002161 0.000546 -0.001101 23 H 0.000134 0.000546 0.000002 -0.000350 -0.000384 -0.000058 13 14 15 16 17 18 1 C 0.000406 -0.000033 -0.001730 0.000663 -0.000053 -0.001004 2 H 0.000008 0.000014 -0.000111 -0.000199 0.000086 0.000130 3 H -0.000019 -0.000095 -0.000640 0.000198 -0.000048 -0.000052 4 H 0.000022 0.000013 0.001107 -0.000119 0.000143 -0.000110 5 C 0.000166 -0.000113 -0.001348 -0.001635 0.000704 0.001468 6 C 0.000049 0.001790 0.008135 0.001091 0.000353 -0.000968 7 H -0.000153 -0.001516 0.000918 -0.000183 0.000108 0.000072 8 C -0.008470 -0.012108 -0.009363 0.002594 -0.000588 0.001070 9 H 0.000010 -0.000520 -0.000049 0.000244 0.000054 0.000023 10 H -0.008505 -0.001953 -0.003025 -0.000570 0.000122 0.000145 11 C 0.007710 0.003976 0.000978 -0.000349 0.000043 0.000089 12 H -0.009149 -0.001673 -0.000024 -0.000211 0.000045 0.000018 13 H 0.023524 0.007504 0.000140 0.000397 -0.000051 -0.000041 14 H 0.007504 0.001318 0.000077 0.000000 -0.000004 0.000013 15 C 0.000140 0.000077 0.003356 0.001430 -0.000063 0.000093 16 H 0.000397 0.000000 0.001430 0.001018 -0.000583 -0.000280 17 H -0.000051 -0.000004 -0.000063 -0.000583 0.000044 -0.000063 18 H -0.000041 0.000013 0.000093 -0.000280 -0.000063 0.000852 19 O -0.000260 -0.000097 -0.000080 -0.000326 0.000075 -0.000146 20 O 0.001062 0.000049 -0.000059 0.000906 -0.000084 -0.000603 21 O -0.001282 -0.000283 -0.001466 -0.000895 -0.000709 -0.000033 22 O 0.000501 0.000212 0.000224 0.000144 -0.000027 -0.000039 23 H 0.000057 -0.000041 0.000054 0.000063 -0.000044 -0.000015 19 20 21 22 23 1 C 0.000024 0.001018 0.000372 0.000711 0.000366 2 H -0.000277 -0.000033 -0.000093 0.000002 0.000031 3 H -0.000513 0.000053 0.000425 0.000051 -0.000019 4 H 0.001070 -0.000070 -0.000516 0.000019 0.000012 5 C -0.002934 -0.000937 0.000696 -0.001940 -0.000767 6 C 0.001046 0.006094 -0.021111 0.002297 0.000797 7 H 0.000513 -0.000252 0.003375 -0.003710 0.000134 8 C 0.002333 -0.025909 -0.042975 0.011018 0.000546 9 H -0.000647 0.006060 0.000104 -0.000035 0.000002 10 H 0.000559 -0.005158 0.009961 -0.002161 -0.000350 11 C 0.000106 0.002490 0.003691 0.000546 -0.000384 12 H 0.000029 -0.000091 0.001336 -0.001101 -0.000058 13 H -0.000260 0.001062 -0.001282 0.000501 0.000057 14 H -0.000097 0.000049 -0.000283 0.000212 -0.000041 15 C -0.000080 -0.000059 -0.001466 0.000224 0.000054 16 H -0.000326 0.000906 -0.000895 0.000144 0.000063 17 H 0.000075 -0.000084 -0.000709 -0.000027 -0.000044 18 H -0.000146 -0.000603 -0.000033 -0.000039 -0.000015 19 O -0.003783 0.001984 0.000884 -0.000089 0.000004 20 O 0.001984 0.035108 -0.000702 0.000184 0.000025 21 O 0.000884 -0.000702 0.107472 -0.000438 0.000246 22 O -0.000089 0.000184 -0.000438 -0.005169 0.000415 23 H 0.000004 0.000025 0.000246 0.000415 -0.000226 Mulliken charges and spin densities: 1 2 1 C -1.409524 -0.000407 2 H 0.301426 -0.000960 3 H 0.250587 -0.000561 4 H 0.274548 0.000714 5 C 2.081585 0.026954 6 C 0.643158 -0.056231 7 H 0.287647 -0.007889 8 C -0.467536 1.058155 9 H 0.245240 -0.005687 10 H 0.315447 -0.096937 11 C -1.028196 -0.061959 12 H 0.270131 0.051481 13 H 0.278617 0.013627 14 H 0.259366 -0.003468 15 C -1.337741 -0.001445 16 H 0.302285 0.003398 17 H 0.268004 -0.000540 18 H 0.241674 0.000618 19 O -0.636880 -0.000522 20 O -0.447388 0.021135 21 O -0.530099 0.058060 22 O -0.328155 0.001617 23 H 0.165804 0.000848 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.582963 -0.001215 5 C 2.081585 0.026954 6 C 0.930805 -0.064120 8 C -0.152089 0.961218 11 C -0.220082 -0.000319 15 C -0.525777 0.002032 19 O -0.636880 -0.000522 20 O -0.202148 0.015448 21 O -0.530099 0.058060 22 O -0.162351 0.002465 Electronic spatial extent (au): = 1614.1392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9518 Y= -0.7947 Z= -0.7902 Tot= 2.2507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1409 YY= -55.7843 ZZ= -61.2581 XY= -3.7374 XZ= 4.5271 YZ= 3.2532 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0798 YY= 5.2768 ZZ= -0.1970 XY= -3.7374 XZ= 4.5271 YZ= 3.2532 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2788 YYY= -2.9190 ZZZ= -1.3095 XYY= -16.9063 XXY= -19.6325 XXZ= -5.0914 XZZ= -2.4822 YZZ= -0.9729 YYZ= -4.9136 XYZ= -5.9420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1046.0876 YYYY= -669.8064 ZZZZ= -265.3119 XXXY= 30.4494 XXXZ= 23.6297 YYYX= 57.9353 YYYZ= 8.7313 ZZZX= -1.5866 ZZZY= 2.3089 XXYY= -273.6528 XXZZ= -224.2512 YYZZ= -164.6282 XXYZ= 17.8683 YYXZ= 9.0803 ZZXY= 10.3963 N-N= 6.060085293298D+02 E-N=-2.470114667826D+03 KE= 5.336734965258D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00139 1.56038 0.55678 0.52049 2 H(1) 0.00005 0.24372 0.08696 0.08129 3 H(1) 0.00001 0.06189 0.02208 0.02064 4 H(1) 0.00064 2.84007 1.01341 0.94734 5 C(13) 0.01141 12.83228 4.57888 4.28039 6 C(13) -0.01333 -14.98468 -5.34691 -4.99835 7 H(1) 0.00029 1.30322 0.46502 0.43471 8 C(13) 0.04263 47.91944 17.09885 15.98421 9 H(1) -0.00250 -11.17021 -3.98581 -3.72598 10 H(1) -0.01212 -54.19277 -19.33733 -18.07676 11 C(13) -0.02374 -26.68717 -9.52265 -8.90188 12 H(1) 0.03160 141.22641 50.39309 47.10806 13 H(1) 0.00738 32.98083 11.76838 11.00122 14 H(1) 0.00643 28.73329 10.25275 9.58439 15 C(13) -0.00079 -0.89151 -0.31811 -0.29738 16 H(1) -0.00001 -0.06230 -0.02223 -0.02078 17 H(1) 0.00021 0.94415 0.33690 0.31493 18 H(1) 0.00048 2.14884 0.76676 0.71678 19 O(17) 0.00438 -2.65781 -0.94837 -0.88655 20 O(17) 0.00470 -2.84859 -1.01645 -0.95019 21 O(17) 0.04987 -30.23385 -10.78819 -10.08493 22 O(17) 0.00315 -1.91180 -0.68218 -0.63771 23 H(1) -0.00006 -0.27961 -0.09977 -0.09327 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000271 0.000807 -0.001078 2 Atom -0.000600 0.002557 -0.001957 3 Atom -0.000632 0.000235 0.000396 4 Atom 0.000918 0.000265 -0.001183 5 Atom 0.034021 -0.011365 -0.022656 6 Atom -0.006328 0.004125 0.002203 7 Atom -0.008447 0.003043 0.005405 8 Atom 0.459014 -0.031276 -0.427738 9 Atom 0.029350 -0.008739 -0.020611 10 Atom -0.024022 -0.044908 0.068931 11 Atom 0.020387 -0.006721 -0.013666 12 Atom 0.013767 -0.005889 -0.007877 13 Atom -0.002031 0.009937 -0.007906 14 Atom -0.004035 -0.004569 0.008604 15 Atom 0.002387 0.000015 -0.002403 16 Atom 0.002374 -0.002954 0.000580 17 Atom -0.000150 0.001218 -0.001068 18 Atom 0.001990 -0.000535 -0.001455 19 Atom 0.004545 -0.001067 -0.003478 20 Atom 0.152915 -0.077061 -0.075854 21 Atom -0.134455 0.300529 -0.166073 22 Atom -0.013527 0.014270 -0.000743 23 Atom 0.000405 0.002177 -0.002582 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003740 -0.003115 0.003070 2 Atom -0.001919 -0.000884 0.001366 3 Atom -0.001698 -0.001739 0.002182 4 Atom -0.001887 -0.000750 0.000818 5 Atom -0.017087 -0.002353 0.001659 6 Atom -0.015139 -0.004867 0.006718 7 Atom -0.000037 -0.003673 0.013978 8 Atom 0.714963 -0.328119 -0.232478 9 Atom 0.009053 -0.001531 -0.006062 10 Atom 0.033451 0.007713 0.008864 11 Atom 0.002146 0.003274 -0.007854 12 Atom -0.003196 0.004424 -0.003341 13 Atom -0.011819 0.000457 -0.001900 14 Atom -0.003731 0.009864 -0.007342 15 Atom -0.003361 0.003648 -0.001685 16 Atom -0.003409 0.006434 -0.003611 17 Atom -0.002887 0.002022 -0.002749 18 Atom -0.002292 0.001436 -0.000832 19 Atom -0.009476 -0.003811 -0.001308 20 Atom -0.008045 -0.026593 0.006907 21 Atom 0.007540 -0.003673 -0.036118 22 Atom 0.021977 -0.004833 0.004437 23 Atom 0.003236 0.001836 0.001812 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -0.482 -0.172 -0.161 0.5930 -0.0564 0.8033 1 C(13) Bbb -0.0031 -0.422 -0.150 -0.141 0.5356 0.7726 -0.3411 Bcc 0.0067 0.904 0.322 0.301 -0.6013 0.6324 0.4883 Baa -0.0024 -1.305 -0.466 -0.435 0.3051 -0.1402 0.9419 2 H(1) Bbb -0.0015 -0.779 -0.278 -0.260 0.8541 0.4778 -0.2055 Bcc 0.0039 2.085 0.744 0.695 -0.4213 0.8672 0.2655 Baa -0.0020 -1.045 -0.373 -0.349 0.8682 0.4361 0.2368 3 H(1) Bbb -0.0019 -0.996 -0.355 -0.332 0.1308 -0.6614 0.7386 Bcc 0.0038 2.041 0.728 0.681 -0.4787 0.6102 0.6312 Baa -0.0016 -0.835 -0.298 -0.279 -0.1457 -0.5251 0.8385 4 H(1) Bbb -0.0012 -0.665 -0.237 -0.222 0.6662 0.5745 0.4755 Bcc 0.0028 1.500 0.535 0.500 0.7314 -0.6279 -0.2661 Baa -0.0229 -3.072 -1.096 -1.025 -0.0033 -0.1472 0.9891 5 C(13) Bbb -0.0170 -2.276 -0.812 -0.759 0.3205 0.9368 0.1405 Bcc 0.0399 5.348 1.908 1.784 0.9473 -0.3174 -0.0441 Baa -0.0171 -2.297 -0.820 -0.766 0.8149 0.5796 0.0037 6 C(13) Bbb -0.0019 -0.254 -0.091 -0.085 0.2538 -0.3626 0.8967 Bcc 0.0190 2.551 0.910 0.851 -0.5211 0.7298 0.4426 Baa -0.0118 -6.280 -2.241 -2.095 0.6235 -0.5358 0.5694 7 H(1) Bbb -0.0068 -3.607 -1.287 -1.203 0.7753 0.5181 -0.3613 Bcc 0.0185 9.887 3.528 3.298 -0.1015 0.6667 0.7384 Baa -0.5423 -72.767 -25.965 -24.272 -0.6118 0.7657 -0.1985 8 C(13) Bbb -0.5349 -71.776 -25.611 -23.942 0.0862 0.3140 0.9455 Bcc 1.0771 144.543 51.576 48.214 0.7863 0.5613 -0.2582 Baa -0.0233 -12.406 -4.427 -4.138 -0.0437 0.4082 0.9118 9 H(1) Bbb -0.0083 -4.427 -1.580 -1.477 -0.2292 0.8843 -0.4068 Bcc 0.0315 16.832 6.006 5.615 0.9724 0.2268 -0.0549 Baa -0.0696 -37.112 -13.243 -12.379 -0.5899 0.8073 -0.0188 10 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 0.7987 0.5798 -0.1609 Bcc 0.0708 37.801 13.488 12.609 0.1190 0.1099 0.9868 Baa -0.0192 -2.572 -0.918 -0.858 -0.0985 0.5431 0.8339 11 C(13) Bbb -0.0016 -0.216 -0.077 -0.072 -0.0005 0.8379 -0.5458 Bcc 0.0208 2.788 0.995 0.930 0.9951 0.0542 0.0822 Baa -0.0105 -5.602 -1.999 -1.869 -0.0796 0.5482 0.8326 12 H(1) Bbb -0.0048 -2.571 -0.918 -0.858 0.2626 0.8172 -0.5130 Bcc 0.0153 8.174 2.917 2.726 0.9616 -0.1778 0.2090 Baa -0.0095 -5.089 -1.816 -1.698 0.7764 0.5076 0.3735 13 H(1) Bbb -0.0078 -4.161 -1.485 -1.388 -0.3549 -0.1375 0.9247 Bcc 0.0173 9.251 3.301 3.086 -0.5208 0.8505 -0.0734 Baa -0.0095 -5.048 -1.801 -1.684 0.8490 -0.1235 -0.5138 14 H(1) Bbb -0.0077 -4.088 -1.459 -1.364 0.2838 0.9267 0.2462 Bcc 0.0171 9.136 3.260 3.047 0.4457 -0.3548 0.8218 Baa -0.0044 -0.587 -0.210 -0.196 -0.4900 -0.0409 0.8708 15 C(13) Bbb -0.0022 -0.289 -0.103 -0.096 0.4188 0.8651 0.2763 Bcc 0.0065 0.876 0.312 0.292 0.7646 -0.5000 0.4067 Baa -0.0054 -2.881 -1.028 -0.961 -0.3359 0.6017 0.7247 16 H(1) Bbb -0.0045 -2.390 -0.853 -0.797 0.6346 0.7131 -0.2980 Bcc 0.0099 5.271 1.881 1.758 0.6961 -0.3598 0.6213 Baa -0.0029 -1.553 -0.554 -0.518 -0.1160 0.4929 0.8623 17 H(1) Bbb -0.0024 -1.286 -0.459 -0.429 0.8327 0.5216 -0.1861 Bcc 0.0053 2.839 1.013 0.947 -0.5415 0.6964 -0.4709 Baa -0.0020 -1.054 -0.376 -0.352 -0.3331 0.0143 0.9428 18 H(1) Bbb -0.0019 -1.007 -0.359 -0.336 0.4614 0.8745 0.1497 Bcc 0.0039 2.061 0.735 0.687 0.8223 -0.4849 0.2979 Baa -0.0099 0.718 0.256 0.240 0.5666 0.6756 0.4718 19 O(17) Bbb -0.0020 0.148 0.053 0.049 -0.1678 -0.4660 0.8687 Bcc 0.0120 -0.866 -0.309 -0.289 0.8067 -0.5714 -0.1507 Baa -0.0841 6.088 2.172 2.031 0.0615 -0.6605 0.7483 20 O(17) Bbb -0.0722 5.221 1.863 1.742 0.1040 0.7499 0.6533 Bcc 0.1563 -11.309 -4.036 -3.772 0.9927 -0.0376 -0.1148 Baa -0.1691 12.238 4.367 4.082 0.0889 0.0750 0.9932 21 O(17) Bbb -0.1343 9.719 3.468 3.242 0.9959 -0.0245 -0.0873 Bcc 0.3034 -21.957 -7.835 -7.324 0.0178 0.9969 -0.0768 Baa -0.0272 1.966 0.702 0.656 0.8481 -0.4749 0.2348 22 O(17) Bbb 0.0007 -0.051 -0.018 -0.017 -0.2341 0.0618 0.9703 Bcc 0.0265 -1.915 -0.683 -0.639 0.4753 0.8779 0.0587 Baa -0.0035 -1.855 -0.662 -0.619 -0.3647 -0.0883 0.9269 23 H(1) Bbb -0.0020 -1.057 -0.377 -0.353 0.7207 -0.6570 0.2210 Bcc 0.0055 2.913 1.039 0.972 0.5895 0.7487 0.3032 --------------------------------------------------------------------------------- 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 -0.000876536 0.000806080 0.000929645 2 1 0.001637156 0.003254642 -0.000775693 3 1 0.000446410 -0.000053497 0.003831281 4 1 -0.003681526 0.001021717 0.000182533 5 6 0.001859573 0.004204389 -0.002760097 6 6 -0.001682090 -0.005225372 0.002848056 7 1 0.000948776 0.000315032 0.002738522 8 6 -0.001137609 -0.001084268 -0.000233890 9 1 0.009606045 -0.006080193 0.002522474 10 1 -0.000022493 -0.000451400 -0.003662691 11 6 0.000338824 -0.000377286 -0.000174506 12 1 0.004263748 0.000942501 -0.000276313 13 1 0.000392752 -0.004067567 -0.001202136 14 1 -0.000000169 -0.000560841 0.003975895 15 6 -0.000563306 0.000119138 -0.000984533 16 1 0.000319008 -0.002378445 -0.002580570 17 1 0.001418867 0.002842540 -0.001961881 18 1 -0.003789404 0.000479555 -0.000696961 19 8 -0.003297660 0.006784821 0.013141848 20 8 -0.011602593 -0.008313584 -0.011715452 21 8 -0.012280627 0.007723228 -0.006779613 22 8 0.015976579 -0.010204322 -0.002357097 23 1 0.001726275 0.010303131 0.005991177 ------------------------------------------------------------------- Cartesian Forces: Max 0.015976579 RMS 0.004972892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018032421 RMS 0.003852908 Search for a local minimum. Step number 1 out of a maximum of 116 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 0.00313 0.00386 0.00490 0.00626 Eigenvalues --- 0.00852 0.00853 0.00950 0.01015 0.01029 Eigenvalues --- 0.03958 0.04474 0.05476 0.05506 0.05583 Eigenvalues --- 0.05594 0.05668 0.05770 0.07054 0.07307 Eigenvalues --- 0.07338 0.08360 0.15264 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16167 Eigenvalues --- 0.16588 0.17904 0.19933 0.22135 0.25000 Eigenvalues --- 0.25000 0.26159 0.29038 0.29539 0.33068 Eigenvalues --- 0.33080 0.33204 0.33889 0.33936 0.34022 Eigenvalues --- 0.34158 0.34237 0.34327 0.34330 0.34408 Eigenvalues --- 0.34620 0.34975 0.36858 0.37462 0.38169 Eigenvalues --- 0.38232 0.51573 0.52446 RFO step: Lambda=-4.56032718D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04880210 RMS(Int)= 0.00142203 Iteration 2 RMS(Cart)= 0.00148981 RMS(Int)= 0.00001194 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00001193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06647 -0.00370 0.00000 -0.01060 -0.01060 2.05587 R2 2.07064 -0.00379 0.00000 -0.01096 -0.01096 2.05968 R3 2.06782 -0.00378 0.00000 -0.01086 -0.01086 2.05697 R4 2.89924 -0.00693 0.00000 -0.02349 -0.02349 2.87575 R5 2.96349 -0.00893 0.00000 -0.03354 -0.03354 2.92995 R6 2.88892 -0.00679 0.00000 -0.02265 -0.02265 2.86627 R7 2.74029 -0.01006 0.00000 -0.02600 -0.02600 2.71429 R8 2.07518 -0.00288 0.00000 -0.00838 -0.00838 2.06681 R9 2.82232 -0.00667 0.00000 -0.01991 -0.01991 2.80241 R10 2.75156 -0.00993 0.00000 -0.02619 -0.02619 2.72536 R11 2.05715 -0.00366 0.00000 -0.01033 -0.01033 2.04683 R12 2.82211 -0.00679 0.00000 -0.02025 -0.02025 2.80186 R13 1.85011 -0.01162 0.00000 -0.02233 -0.02233 1.82778 R14 2.08695 -0.00431 0.00000 -0.01280 -0.01280 2.07415 R15 2.07293 -0.00423 0.00000 -0.01226 -0.01226 2.06067 R16 2.07438 -0.00395 0.00000 -0.01150 -0.01150 2.06288 R17 2.06296 -0.00342 0.00000 -0.00976 -0.00976 2.05320 R18 2.06776 -0.00368 0.00000 -0.01059 -0.01059 2.05717 R19 2.06932 -0.00384 0.00000 -0.01107 -0.01107 2.05825 R20 2.74119 -0.01714 0.00000 -0.04439 -0.04439 2.69681 R21 2.76060 -0.01803 0.00000 -0.04833 -0.04833 2.71228 R22 1.84175 -0.01203 0.00000 -0.02273 -0.02273 1.81901 A1 1.89721 0.00058 0.00000 0.00315 0.00315 1.90035 A2 1.90265 0.00050 0.00000 0.00294 0.00293 1.90558 A3 1.92105 -0.00043 0.00000 -0.00286 -0.00286 1.91819 A4 1.89074 0.00074 0.00000 0.00497 0.00496 1.89570 A5 1.93451 -0.00077 0.00000 -0.00462 -0.00463 1.92988 A6 1.91707 -0.00057 0.00000 -0.00328 -0.00329 1.91379 A7 1.91808 0.00011 0.00000 0.00041 0.00043 1.91851 A8 1.94029 0.00020 0.00000 0.00351 0.00350 1.94378 A9 1.77529 0.00050 0.00000 0.00914 0.00913 1.78443 A10 1.98469 -0.00049 0.00000 -0.00716 -0.00716 1.97753 A11 1.87865 -0.00039 0.00000 -0.00571 -0.00572 1.87293 A12 1.95468 0.00017 0.00000 0.00131 0.00124 1.95592 A13 1.87365 0.00049 0.00000 0.00131 0.00129 1.87493 A14 2.03277 -0.00255 0.00000 -0.01535 -0.01536 2.01741 A15 1.81510 0.00105 0.00000 0.00374 0.00372 1.81883 A16 1.91861 0.00074 0.00000 0.00324 0.00321 1.92181 A17 1.88137 -0.00013 0.00000 0.00672 0.00670 1.88807 A18 1.93449 0.00052 0.00000 0.00179 0.00177 1.93627 A19 2.04079 0.00038 0.00000 0.00273 0.00269 2.04349 A20 2.12838 -0.00139 0.00000 -0.00518 -0.00521 2.12317 A21 2.06512 0.00103 0.00000 0.00683 0.00680 2.07192 A22 1.93239 -0.00082 0.00000 -0.00504 -0.00505 1.92734 A23 1.95355 -0.00037 0.00000 -0.00197 -0.00198 1.95157 A24 1.95358 -0.00073 0.00000 -0.00464 -0.00465 1.94894 A25 1.86598 0.00070 0.00000 0.00465 0.00465 1.87063 A26 1.85988 0.00072 0.00000 0.00386 0.00385 1.86373 A27 1.89388 0.00063 0.00000 0.00395 0.00395 1.89783 A28 1.95723 -0.00092 0.00000 -0.00561 -0.00562 1.95161 A29 1.91574 -0.00060 0.00000 -0.00388 -0.00389 1.91185 A30 1.90901 -0.00048 0.00000 -0.00263 -0.00264 1.90638 A31 1.89504 0.00074 0.00000 0.00399 0.00398 1.89902 A32 1.88420 0.00078 0.00000 0.00518 0.00518 1.88938 A33 1.90165 0.00054 0.00000 0.00337 0.00337 1.90502 A34 1.94894 -0.00384 0.00000 -0.01508 -0.01508 1.93385 A35 1.77045 -0.00094 0.00000 -0.00570 -0.00570 1.76475 A36 1.87577 -0.00310 0.00000 -0.01217 -0.01217 1.86359 A37 1.74357 -0.00068 0.00000 -0.00416 -0.00416 1.73941 D1 -1.07533 0.00012 0.00000 0.00392 0.00392 -1.07141 D2 1.13753 -0.00030 0.00000 -0.00250 -0.00251 1.13502 D3 -3.06220 0.00027 0.00000 0.00576 0.00576 -3.05644 D4 1.02407 0.00006 0.00000 0.00300 0.00301 1.02708 D5 -3.04626 -0.00035 0.00000 -0.00341 -0.00342 -3.04968 D6 -0.96280 0.00022 0.00000 0.00485 0.00485 -0.95795 D7 3.11282 0.00013 0.00000 0.00414 0.00415 3.11697 D8 -0.95751 -0.00028 0.00000 -0.00227 -0.00228 -0.95978 D9 1.12595 0.00029 0.00000 0.00599 0.00599 1.13194 D10 -0.82590 -0.00048 0.00000 -0.00959 -0.00958 -0.83548 D11 -2.98444 -0.00006 0.00000 -0.00407 -0.00407 -2.98852 D12 1.16501 0.00005 0.00000 0.00021 0.00022 1.16523 D13 -3.01357 -0.00046 0.00000 -0.00918 -0.00916 -3.02273 D14 1.11107 -0.00004 0.00000 -0.00366 -0.00365 1.10742 D15 -1.02266 0.00007 0.00000 0.00063 0.00064 -1.02203 D16 1.09363 -0.00005 0.00000 -0.00162 -0.00163 1.09200 D17 -1.06491 0.00038 0.00000 0.00390 0.00388 -1.06104 D18 3.08454 0.00048 0.00000 0.00818 0.00817 3.09271 D19 3.11935 0.00038 0.00000 0.00965 0.00966 3.12901 D20 -1.05590 0.00030 0.00000 0.00833 0.00834 -1.04756 D21 1.02963 0.00031 0.00000 0.00849 0.00850 1.03813 D22 -0.98804 0.00030 0.00000 0.00748 0.00748 -0.98056 D23 1.11990 0.00023 0.00000 0.00616 0.00616 1.12606 D24 -3.07777 0.00024 0.00000 0.00632 0.00632 -3.07144 D25 1.14651 -0.00045 0.00000 -0.00449 -0.00450 1.14202 D26 -3.02873 -0.00053 0.00000 -0.00581 -0.00581 -3.03455 D27 -0.94321 -0.00052 0.00000 -0.00565 -0.00566 -0.94886 D28 -2.85993 -0.00046 0.00000 -0.02462 -0.02463 -2.88457 D29 1.40721 -0.00066 0.00000 -0.02703 -0.02702 1.38019 D30 -0.78672 0.00014 0.00000 -0.01464 -0.01463 -0.80135 D31 -1.02500 -0.00013 0.00000 0.00244 0.00242 -1.02257 D32 2.45321 -0.00041 0.00000 -0.01353 -0.01353 2.43967 D33 3.12300 0.00050 0.00000 0.00945 0.00945 3.13245 D34 0.31802 0.00022 0.00000 -0.00652 -0.00651 0.31151 D35 1.04490 -0.00014 0.00000 -0.00206 -0.00207 1.04284 D36 -1.76008 -0.00041 0.00000 -0.01803 -0.01802 -1.77810 D37 -2.96144 -0.00111 0.00000 -0.01200 -0.01202 -2.97345 D38 -0.97604 -0.00012 0.00000 -0.00602 -0.00602 -0.98206 D39 1.12435 0.00102 0.00000 0.00323 0.00325 1.12760 D40 1.40705 0.00000 0.00000 0.00628 0.00630 1.41334 D41 -2.79604 0.00009 0.00000 0.00747 0.00748 -2.78856 D42 -0.66538 0.00012 0.00000 0.00780 0.00781 -0.65757 D43 -1.39345 -0.00015 0.00000 -0.00910 -0.00911 -1.40255 D44 0.68665 -0.00006 0.00000 -0.00792 -0.00793 0.67873 D45 2.81731 -0.00003 0.00000 -0.00758 -0.00759 2.80972 D46 -1.48703 0.00117 0.00000 0.10770 0.10770 -1.37933 D47 2.06470 -0.00085 0.00000 -0.09007 -0.09007 1.97463 Item Value Threshold Converged? Maximum Force 0.018032 0.000450 NO RMS Force 0.003853 0.000300 NO Maximum Displacement 0.235874 0.001800 NO RMS Displacement 0.048421 0.001200 NO Predicted change in Energy=-2.361470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395200 -1.657091 -0.923582 2 1 0 0.848561 -2.536319 -0.589344 3 1 0 1.163334 -1.475404 -1.972957 4 1 0 2.463597 -1.843630 -0.831050 5 6 0 1.010317 -0.454076 -0.074798 6 6 0 -0.504273 -0.160949 -0.229827 7 1 0 -0.731887 -0.170354 -1.299546 8 6 0 -0.977537 1.104749 0.381104 9 1 0 0.881876 2.136167 -0.025004 10 1 0 -0.816306 1.229343 1.444900 11 6 0 -1.974923 1.969313 -0.294237 12 1 0 -2.989599 1.584814 -0.129007 13 1 0 -1.951172 2.990301 0.088016 14 1 0 -1.819810 1.995605 -1.374472 15 6 0 1.441924 -0.634786 1.367987 16 1 0 1.181764 0.225760 1.978129 17 1 0 0.960853 -1.518273 1.784029 18 1 0 2.522601 -0.765354 1.405427 19 8 0 1.720694 0.614173 -0.720775 20 8 0 1.766323 1.770375 0.114508 21 8 0 -1.149136 -1.299085 0.377414 22 8 0 -2.546365 -1.199204 0.064703 23 1 0 -2.638333 -1.965483 -0.510552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087921 0.000000 3 H 1.089936 1.771725 0.000000 4 H 1.088499 1.773861 1.769244 0.000000 5 C 1.521781 2.150968 2.160910 2.148209 0.000000 6 C 2.515499 2.757135 2.747217 3.464265 1.550464 7 H 2.622258 2.932574 2.397603 3.637370 2.148436 8 C 3.867797 4.187336 4.096599 4.690806 2.566972 9 H 3.931890 4.706562 4.113050 4.357791 2.593903 10 H 4.339582 4.592401 4.787105 5.037944 2.912032 11 C 4.990452 5.325399 4.953062 5.875982 3.851314 12 H 5.510695 5.650409 5.478315 6.479540 4.489915 13 H 5.815479 6.232243 5.821535 6.610731 4.545399 14 H 4.886899 5.317421 4.615759 5.777768 3.962285 15 C 2.509698 2.792679 3.456322 2.709407 1.516763 16 H 3.465633 3.785766 4.301788 3.717117 2.169351 17 H 2.745739 2.584942 3.762682 3.033601 2.142476 18 H 2.736880 3.149261 3.710156 2.483545 2.138917 19 O 2.303414 3.271619 2.498987 2.569992 1.436341 20 O 3.600401 4.459295 3.905917 3.800172 2.357024 21 O 2.880001 2.540898 3.301946 3.848214 2.362578 22 O 4.089291 3.706909 4.241486 5.130046 3.636573 23 H 4.066336 3.534189 4.102619 5.113439 3.973271 6 7 8 9 10 6 C 0.000000 7 H 1.093706 0.000000 8 C 1.482973 2.123868 0.000000 9 H 2.690745 3.090102 2.164755 0.000000 10 H 2.198861 3.081925 1.083134 2.422141 0.000000 11 C 2.589397 2.670947 1.482678 2.874304 2.216877 12 H 3.038865 3.089990 2.130509 3.911921 2.706796 13 H 3.482086 3.660837 2.142236 2.961161 2.496002 14 H 2.773369 2.424989 2.141284 3.023231 3.089180 15 C 2.562268 3.472302 3.139062 3.151549 2.929248 16 H 2.804877 3.816034 2.825897 2.784265 2.298651 17 H 2.836290 3.767053 3.550465 4.078452 3.289787 18 H 3.493040 4.273476 4.098474 3.627249 3.889559 19 O 2.406724 2.639244 2.955546 1.871946 3.391895 20 O 3.000698 3.465116 2.836000 0.967220 2.955102 21 O 1.442201 2.064055 2.409954 4.010973 2.764644 22 O 2.309732 2.492395 2.805269 4.783888 3.285710 23 H 2.808801 2.734874 3.602724 5.426893 4.165392 11 12 13 14 15 11 C 0.000000 12 H 1.097592 0.000000 13 H 1.090458 1.760916 0.000000 14 H 1.091631 1.757367 1.773569 0.000000 15 C 4.606426 5.177452 5.127639 5.007889 0.000000 16 H 4.262429 4.866962 4.585903 4.835466 1.086506 17 H 5.010112 5.375400 5.628818 5.482295 1.088609 18 H 5.531273 6.185638 5.987918 5.848698 1.089179 19 O 3.959283 4.845533 4.447778 3.856273 2.449600 20 O 3.768762 4.765766 3.912632 3.889491 2.731528 21 O 3.437363 3.458416 4.373311 3.791292 2.852389 22 O 3.239581 2.825728 4.231638 3.578535 4.233624 23 H 3.996189 3.587976 5.038876 4.136008 4.684887 16 17 18 19 20 16 H 0.000000 17 H 1.768651 0.000000 18 H 1.762991 1.774622 0.000000 19 O 2.779460 3.376200 2.658361 0.000000 20 O 2.490107 3.775088 2.944206 1.427089 0.000000 21 O 3.212559 2.545322 3.850108 3.619737 4.241534 22 O 4.426135 3.918988 5.261196 4.702457 5.236426 23 H 5.058480 4.291764 5.634405 5.069510 5.809331 21 22 23 21 O 0.000000 22 O 1.435275 0.000000 23 H 1.857492 0.962579 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 1.430420 -1.632023 -0.918713 2 1 0 0.896562 -2.520701 -0.588838 3 1 0 1.201289 -1.452451 -1.969053 4 1 0 2.501233 -1.801061 -0.820644 5 6 0 1.021126 -0.436925 -0.070164 6 6 0 -0.497232 -0.168572 -0.232999 7 1 0 -0.718846 -0.179963 -1.303956 8 6 0 -0.994636 1.088134 0.377319 9 1 0 0.849675 2.150760 -0.017023 10 1 0 -0.841264 1.213613 1.442172 11 6 0 -2.002475 1.937240 -0.302104 12 1 0 -3.011548 1.535779 -0.143016 13 1 0 -1.997658 2.957848 0.081868 14 1 0 -1.841953 1.967873 -1.381434 15 6 0 1.447815 -0.612874 1.374672 16 1 0 1.170175 0.242252 1.984729 17 1 0 0.979142 -1.504865 1.786700 18 1 0 2.530281 -0.725656 1.417805 19 8 0 1.717270 0.643964 -0.710584 20 8 0 1.739269 1.799380 0.126742 21 8 0 -1.126507 -1.318195 0.368935 22 8 0 -2.523476 -1.240863 0.048759 23 1 0 -2.599656 -2.007604 -0.528186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6124785 1.1099224 0.7959153 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 613.8958277690 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 = 613.8802822439 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.38D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000574 0.000922 -0.009415 Ang= 1.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 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) = -537.151734162 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 -0.000362039 -0.000705948 0.000473290 2 1 0.000269776 -0.000172288 -0.000219100 3 1 0.000096167 -0.000025006 -0.000041257 4 1 0.000004044 -0.000246299 -0.000122640 5 6 0.002022917 0.001791609 -0.003612966 6 6 0.000650007 -0.004846335 0.002936294 7 1 -0.000159033 0.000250100 -0.000301633 8 6 -0.001690556 0.000983888 0.000022675 9 1 -0.000515795 0.002158565 0.001013557 10 1 -0.000413852 -0.000241424 -0.000015721 11 6 -0.000133477 0.000788567 0.000015402 12 1 -0.000014063 0.000013039 -0.000027349 13 1 -0.000283702 0.000046769 -0.000185769 14 1 0.000004110 0.000005406 0.000080486 15 6 0.000069235 -0.000612944 0.000981692 16 1 0.000390803 -0.000518019 0.000248906 17 1 0.000283212 0.000059118 0.000150704 18 1 -0.000022258 0.000033007 0.000242432 19 8 0.000717467 0.002347086 0.004786375 20 8 0.001536397 -0.002743619 -0.004813585 21 8 -0.005173907 0.004859466 -0.002487166 22 8 0.004974136 -0.004056881 0.001025072 23 1 -0.002249588 0.000832142 -0.000149700 ------------------------------------------------------------------- Cartesian Forces: Max 0.005173907 RMS 0.001839630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008676931 RMS 0.001445364 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.10D-03 DEPred=-2.36D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D-01 5.6636D-01 Trust test= 8.88D-01 RLast= 1.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00313 0.00386 0.00492 0.00645 Eigenvalues --- 0.00850 0.00853 0.00950 0.01002 0.01056 Eigenvalues --- 0.03982 0.04572 0.05533 0.05557 0.05625 Eigenvalues --- 0.05703 0.05792 0.05808 0.07092 0.07260 Eigenvalues --- 0.07355 0.08245 0.15302 0.15574 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16156 0.16244 Eigenvalues --- 0.16579 0.17754 0.20037 0.22113 0.23333 Eigenvalues --- 0.25003 0.26826 0.29224 0.30110 0.32868 Eigenvalues --- 0.33127 0.33347 0.33886 0.33964 0.34069 Eigenvalues --- 0.34185 0.34266 0.34327 0.34382 0.34528 Eigenvalues --- 0.34779 0.35077 0.36355 0.37432 0.37794 Eigenvalues --- 0.41049 0.52070 0.52864 RFO step: Lambda=-1.13370288D-03 EMin= 2.29658595D-03 Quartic linear search produced a step of -0.09203. Iteration 1 RMS(Cart)= 0.05185758 RMS(Int)= 0.00131973 Iteration 2 RMS(Cart)= 0.00158596 RMS(Int)= 0.00003224 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00003222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05587 -0.00006 0.00098 -0.00381 -0.00284 2.05303 R2 2.05968 0.00002 0.00101 -0.00372 -0.00272 2.05696 R3 2.05697 0.00004 0.00100 -0.00364 -0.00264 2.05432 R4 2.87575 0.00086 0.00216 -0.00541 -0.00325 2.87250 R5 2.92995 0.00404 0.00309 0.00236 0.00545 2.93540 R6 2.86627 0.00187 0.00208 -0.00208 0.00001 2.86627 R7 2.71429 0.00173 0.00239 -0.00485 -0.00246 2.71183 R8 2.06681 0.00033 0.00077 -0.00201 -0.00124 2.06556 R9 2.80241 0.00213 0.00183 -0.00104 0.00080 2.80321 R10 2.72536 -0.00087 0.00241 -0.01111 -0.00870 2.71666 R11 2.04683 -0.00010 0.00095 -0.00382 -0.00287 2.04396 R12 2.80186 0.00084 0.00186 -0.00468 -0.00282 2.79904 R13 1.82778 0.00114 0.00205 -0.00566 -0.00360 1.82418 R14 2.07415 0.00000 0.00118 -0.00439 -0.00321 2.07094 R15 2.06067 -0.00003 0.00113 -0.00429 -0.00316 2.05751 R16 2.06288 -0.00008 0.00106 -0.00417 -0.00311 2.05977 R17 2.05320 -0.00037 0.00090 -0.00431 -0.00341 2.04979 R18 2.05717 -0.00012 0.00097 -0.00394 -0.00297 2.05420 R19 2.05825 -0.00002 0.00102 -0.00385 -0.00284 2.05542 R20 2.69681 -0.00266 0.00408 -0.02156 -0.01748 2.67933 R21 2.71228 -0.00307 0.00445 -0.02413 -0.01969 2.69259 R22 1.81901 -0.00036 0.00209 -0.00841 -0.00632 1.81269 A1 1.90035 -0.00018 -0.00029 0.00049 0.00020 1.90055 A2 1.90558 -0.00037 -0.00027 -0.00100 -0.00127 1.90431 A3 1.91819 0.00048 0.00026 0.00197 0.00223 1.92042 A4 1.89570 -0.00018 -0.00046 0.00025 -0.00020 1.89550 A5 1.92988 -0.00005 0.00043 -0.00191 -0.00148 1.92840 A6 1.91379 0.00027 0.00030 0.00018 0.00048 1.91427 A7 1.91851 -0.00104 -0.00004 -0.01130 -0.01135 1.90716 A8 1.94378 -0.00011 -0.00032 -0.00869 -0.00905 1.93474 A9 1.78443 -0.00044 -0.00084 -0.00311 -0.00387 1.78056 A10 1.97753 0.00042 0.00066 0.00155 0.00202 1.97955 A11 1.87293 0.00136 0.00053 0.01689 0.01737 1.89030 A12 1.95592 -0.00025 -0.00011 0.00484 0.00461 1.96054 A13 1.87493 -0.00112 -0.00012 -0.00703 -0.00710 1.86783 A14 2.01741 0.00245 0.00141 0.00990 0.01129 2.02870 A15 1.81883 0.00062 -0.00034 0.00978 0.00940 1.82822 A16 1.92181 -0.00066 -0.00030 -0.00731 -0.00759 1.91422 A17 1.88807 0.00008 -0.00062 -0.00345 -0.00407 1.88400 A18 1.93627 -0.00142 -0.00016 -0.00195 -0.00224 1.93403 A19 2.04349 -0.00025 -0.00025 -0.00087 -0.00112 2.04237 A20 2.12317 0.00043 0.00048 -0.00049 -0.00001 2.12316 A21 2.07192 -0.00021 -0.00063 0.00079 0.00017 2.07209 A22 1.92734 -0.00005 0.00046 -0.00222 -0.00175 1.92559 A23 1.95157 0.00050 0.00018 0.00241 0.00259 1.95417 A24 1.94894 -0.00011 0.00043 -0.00234 -0.00191 1.94703 A25 1.87063 -0.00019 -0.00043 0.00071 0.00028 1.87091 A26 1.86373 -0.00002 -0.00035 0.00072 0.00037 1.86410 A27 1.89783 -0.00016 -0.00036 0.00078 0.00042 1.89826 A28 1.95161 0.00077 0.00052 0.00282 0.00333 1.95494 A29 1.91185 0.00021 0.00036 -0.00010 0.00026 1.91211 A30 1.90638 0.00011 0.00024 -0.00077 -0.00053 1.90585 A31 1.89902 -0.00039 -0.00037 0.00011 -0.00026 1.89876 A32 1.88938 -0.00046 -0.00048 -0.00090 -0.00137 1.88801 A33 1.90502 -0.00027 -0.00031 -0.00124 -0.00155 1.90347 A34 1.93385 0.00868 0.00139 0.02612 0.02750 1.96136 A35 1.76475 0.00392 0.00052 0.02009 0.02062 1.78537 A36 1.86359 0.00558 0.00112 0.01595 0.01707 1.88066 A37 1.73941 0.00432 0.00038 0.02285 0.02323 1.76265 D1 -1.07141 0.00040 -0.00036 0.01159 0.01120 -1.06021 D2 1.13502 0.00009 0.00023 -0.00134 -0.00107 1.13395 D3 -3.05644 -0.00051 -0.00053 -0.00158 -0.00211 -3.05855 D4 1.02708 0.00047 -0.00028 0.01225 0.01194 1.03902 D5 -3.04968 0.00015 0.00031 -0.00068 -0.00033 -3.05001 D6 -0.95795 -0.00045 -0.00045 -0.00092 -0.00137 -0.95932 D7 3.11697 0.00039 -0.00038 0.01148 0.01108 3.12805 D8 -0.95978 0.00008 0.00021 -0.00144 -0.00120 -0.96098 D9 1.13194 -0.00053 -0.00055 -0.00168 -0.00224 1.12970 D10 -0.83548 -0.00027 0.00088 -0.05543 -0.05453 -0.89001 D11 -2.98852 -0.00023 0.00037 -0.04725 -0.04682 -3.03533 D12 1.16523 -0.00036 -0.00002 -0.05779 -0.05783 1.10739 D13 -3.02273 0.00038 0.00084 -0.03624 -0.03536 -3.05809 D14 1.10742 0.00041 0.00034 -0.02805 -0.02765 1.07977 D15 -1.02203 0.00028 -0.00006 -0.03859 -0.03867 -1.06069 D16 1.09200 -0.00058 0.00015 -0.05584 -0.05574 1.03626 D17 -1.06104 -0.00054 -0.00036 -0.04766 -0.04803 -1.10907 D18 3.09271 -0.00067 -0.00075 -0.05820 -0.05905 3.03366 D19 3.12901 0.00010 -0.00089 0.01065 0.00977 3.13877 D20 -1.04756 0.00025 -0.00077 0.01255 0.01179 -1.03577 D21 1.03813 0.00011 -0.00078 0.01051 0.00973 1.04786 D22 -0.98056 -0.00105 -0.00069 -0.01012 -0.01081 -0.99137 D23 1.12606 -0.00090 -0.00057 -0.00822 -0.00879 1.11727 D24 -3.07144 -0.00104 -0.00058 -0.01027 -0.01085 -3.08229 D25 1.14202 0.00086 0.00041 0.01693 0.01734 1.15935 D26 -3.03455 0.00101 0.00054 0.01883 0.01936 -3.01519 D27 -0.94886 0.00088 0.00052 0.01678 0.01730 -0.93157 D28 -2.88457 0.00065 0.00227 0.05148 0.05375 -2.83082 D29 1.38019 0.00148 0.00249 0.05892 0.06145 1.44163 D30 -0.80135 0.00014 0.00135 0.04170 0.04300 -0.75835 D31 -1.02257 -0.00079 -0.00022 -0.02959 -0.02982 -1.05239 D32 2.43967 -0.00069 0.00125 -0.02776 -0.02652 2.41316 D33 3.13245 -0.00058 -0.00087 -0.02170 -0.02256 3.10989 D34 0.31151 -0.00048 0.00060 -0.01987 -0.01926 0.29225 D35 1.04284 0.00065 0.00019 -0.01140 -0.01122 1.03161 D36 -1.77810 0.00075 0.00166 -0.00957 -0.00793 -1.78603 D37 -2.97345 0.00109 0.00111 -0.00180 -0.00069 -2.97415 D38 -0.98206 0.00015 0.00055 -0.00661 -0.00606 -0.98812 D39 1.12760 -0.00148 -0.00030 -0.01903 -0.01931 1.10828 D40 1.41334 -0.00014 -0.00058 -0.00482 -0.00540 1.40794 D41 -2.78856 -0.00009 -0.00069 -0.00384 -0.00453 -2.79309 D42 -0.65757 -0.00001 -0.00072 -0.00277 -0.00350 -0.66107 D43 -1.40255 -0.00003 0.00084 -0.00266 -0.00182 -1.40438 D44 0.67873 0.00002 0.00073 -0.00168 -0.00095 0.67777 D45 2.80972 0.00009 0.00070 -0.00062 0.00008 2.80980 D46 -1.37933 -0.00038 -0.00991 0.00454 -0.00537 -1.38470 D47 1.97463 -0.00018 0.00829 -0.07282 -0.06454 1.91009 Item Value Threshold Converged? Maximum Force 0.008677 0.000450 NO RMS Force 0.001445 0.000300 NO Maximum Displacement 0.242307 0.001800 NO RMS Displacement 0.051808 0.001200 NO Predicted change in Energy=-6.103539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374828 -1.665353 -0.898728 2 1 0 0.824293 -2.531958 -0.543464 3 1 0 1.137288 -1.502934 -1.948500 4 1 0 2.440688 -1.860127 -0.810435 5 6 0 1.008061 -0.441795 -0.074732 6 6 0 -0.512383 -0.160588 -0.223262 7 1 0 -0.731865 -0.145612 -1.293944 8 6 0 -1.013449 1.085370 0.406801 9 1 0 1.010099 2.183822 -0.041660 10 1 0 -0.884590 1.181304 1.476419 11 6 0 -1.998976 1.957837 -0.272501 12 1 0 -3.011384 1.557010 -0.148627 13 1 0 -1.999943 2.966784 0.136741 14 1 0 -1.811534 2.014612 -1.344747 15 6 0 1.452498 -0.608015 1.365902 16 1 0 1.202215 0.256812 1.970888 17 1 0 0.975319 -1.485431 1.794961 18 1 0 2.531645 -0.741011 1.394185 19 8 0 1.727260 0.600074 -0.750451 20 8 0 1.873346 1.761537 0.049509 21 8 0 -1.155158 -1.314325 0.344554 22 8 0 -2.545001 -1.230250 0.042087 23 1 0 -2.635555 -1.937174 -0.599931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086418 0.000000 3 H 1.088498 1.769458 0.000000 4 H 1.087102 1.770696 1.766814 0.000000 5 C 1.520060 2.149944 2.157249 2.146007 0.000000 6 C 2.506419 2.740917 2.738568 3.457431 1.553347 7 H 2.627540 2.946098 2.400937 3.638466 2.145121 8 C 3.869722 4.167176 4.107606 4.699859 2.578877 9 H 3.960270 4.746041 4.152636 4.357880 2.625826 10 H 4.341629 4.559443 4.798249 5.053462 2.936434 11 C 4.990212 5.310605 4.962062 5.880207 3.852222 12 H 5.494100 5.620318 5.460245 6.468377 4.489612 13 H 5.823914 6.218935 5.845411 6.626871 4.550958 14 H 4.888147 5.316102 4.629601 5.777585 3.949302 15 C 2.500509 2.782423 3.447535 2.698286 1.516766 16 H 3.458209 3.773861 4.296804 3.708235 2.170325 17 H 2.729091 2.566371 3.747005 3.012606 2.141495 18 H 2.729484 3.142773 3.701122 2.474074 2.137418 19 O 2.297467 3.266162 2.491191 2.562258 1.435038 20 O 3.590439 4.459398 3.897511 3.765346 2.370407 21 O 2.840739 2.487857 3.247919 3.816020 2.369942 22 O 4.054566 3.659161 4.194764 5.097120 3.641367 23 H 4.030675 3.511055 4.030080 5.081190 3.973403 6 7 8 9 10 6 C 0.000000 7 H 1.093049 0.000000 8 C 1.483394 2.118286 0.000000 9 H 2.801283 3.166846 2.345732 0.000000 10 H 2.197300 3.075539 1.081616 2.626681 0.000000 11 C 2.588457 2.659589 1.481186 3.026365 2.214404 12 H 3.033269 3.067063 2.126661 4.071445 2.702811 13 H 3.481795 3.652655 2.141453 3.115319 2.495334 14 H 2.770744 2.415540 2.137370 3.112600 3.084252 15 C 2.566396 3.472757 3.141389 3.157737 2.945481 16 H 2.815735 3.815984 2.835850 2.792960 2.335366 17 H 2.835787 3.775040 3.534290 4.103389 3.266833 18 H 3.495587 4.269781 4.108319 3.596026 3.920805 19 O 2.423331 2.626543 3.014337 1.877488 3.481169 20 O 3.075821 3.497028 2.986377 0.965314 3.158948 21 O 1.437596 2.056634 2.404681 4.132134 2.753632 22 O 2.312168 2.499776 2.800136 4.929669 3.260347 23 H 2.793921 2.704697 3.574984 5.530377 4.135458 11 12 13 14 15 11 C 0.000000 12 H 1.095892 0.000000 13 H 1.088785 1.758383 0.000000 14 H 1.089985 1.754920 1.771140 0.000000 15 C 4.602242 5.187232 5.119509 4.987955 0.000000 16 H 4.263086 4.892573 4.578412 4.813105 1.084701 17 H 4.997692 5.378455 5.605720 5.465768 1.087038 18 H 5.530655 6.195671 5.988673 5.827385 1.087679 19 O 3.994595 4.871618 4.503384 3.857093 2.452330 20 O 3.890642 4.893023 4.057413 3.947954 2.743133 21 O 3.435088 3.454470 4.368609 3.790302 2.888234 22 O 3.249771 2.832437 4.233337 3.604221 4.256720 23 H 3.960247 3.543197 4.999549 4.104921 4.726875 16 17 18 19 20 16 H 0.000000 17 H 1.765741 0.000000 18 H 1.759438 1.771139 0.000000 19 O 2.792702 3.375481 2.654243 0.000000 20 O 2.531070 3.794188 2.916206 1.417841 0.000000 21 O 3.266594 2.583000 3.875942 3.629365 4.326640 22 O 4.469144 3.940855 5.276349 4.714914 5.335976 23 H 5.113821 4.356374 5.666327 5.049202 5.867915 21 22 23 21 O 0.000000 22 O 1.424858 0.000000 23 H 1.863215 0.959234 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 1.350247 -1.683734 -0.879911 2 1 0 0.781533 -2.540236 -0.528807 3 1 0 1.123744 -1.517333 -1.931499 4 1 0 2.411729 -1.897578 -0.783396 5 6 0 0.999162 -0.453594 -0.058890 6 6 0 -0.514803 -0.145189 -0.219150 7 1 0 -0.725735 -0.126535 -1.291491 8 6 0 -0.998266 1.109711 0.406908 9 1 0 1.048057 2.171572 -0.026075 10 1 0 -0.875941 1.203575 1.477477 11 6 0 -1.962723 1.999556 -0.280052 12 1 0 -2.983083 1.616986 -0.163933 13 1 0 -1.948736 3.008456 0.129067 14 1 0 -1.766047 2.052699 -1.350828 15 6 0 1.429447 -0.627413 1.385139 16 1 0 1.190072 0.241911 1.988092 17 1 0 0.933313 -1.496023 1.810603 18 1 0 2.505783 -0.779742 1.421743 19 8 0 1.742118 0.575041 -0.729160 20 8 0 1.902861 1.733889 0.071780 21 8 0 -1.182526 -1.287070 0.343820 22 8 0 -2.568268 -1.178146 0.030654 23 1 0 -2.666549 -1.883487 -0.611970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6230123 1.0871980 0.7852053 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 612.3613187858 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 = 612.3458187162 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.37D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.002159 -0.000565 0.017659 Ang= 2.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 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) = -537.151880975 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 0.000289287 -0.001257753 -0.000299719 2 1 -0.000229736 -0.000729498 -0.000005692 3 1 -0.000081559 -0.000055794 -0.001097272 4 1 0.000965259 -0.000199987 -0.000166589 5 6 0.000814308 -0.000878786 -0.000587612 6 6 -0.000116429 0.000051558 0.000018686 7 1 0.000167658 0.000350539 -0.001415826 8 6 0.001565203 0.001066116 -0.000072643 9 1 -0.001633569 0.001146879 -0.000084707 10 1 0.000344044 0.000161455 0.001102537 11 6 0.000582719 0.000366680 0.000131224 12 1 -0.001152727 -0.000328505 0.000031689 13 1 -0.000146060 0.000968812 0.000284366 14 1 0.000045155 0.000196255 -0.001102844 15 6 0.000002183 0.000606162 0.000139864 16 1 -0.000116312 0.000895079 0.000899360 17 1 -0.000516445 -0.000718118 0.000392368 18 1 0.000938827 -0.000090661 0.000286593 19 8 -0.000655616 -0.000192271 -0.000651778 20 8 -0.000493432 -0.000528326 0.001243896 21 8 -0.000254724 -0.000264959 0.000860684 22 8 0.000271327 0.001681176 0.002403378 23 1 -0.000589361 -0.002246054 -0.002309963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403378 RMS 0.000841290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004266669 RMS 0.001078993 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.47D-04 DEPred=-6.10D-04 R= 2.41D-01 Trust test= 2.41D-01 RLast= 2.07D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00314 0.00386 0.00468 0.00647 Eigenvalues --- 0.00829 0.00853 0.00947 0.01003 0.01245 Eigenvalues --- 0.04292 0.04439 0.05466 0.05532 0.05623 Eigenvalues --- 0.05695 0.05804 0.06495 0.07085 0.07364 Eigenvalues --- 0.07437 0.08330 0.13272 0.15313 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16086 0.16456 Eigenvalues --- 0.16606 0.18373 0.20069 0.22143 0.23315 Eigenvalues --- 0.26158 0.28498 0.29465 0.30516 0.32734 Eigenvalues --- 0.33111 0.33319 0.33919 0.33986 0.34074 Eigenvalues --- 0.34193 0.34269 0.34327 0.34394 0.34498 Eigenvalues --- 0.34866 0.35385 0.36705 0.37763 0.38310 Eigenvalues --- 0.41188 0.52125 0.54425 RFO step: Lambda=-3.78697103D-04 EMin= 2.62832219D-03 Quartic linear search produced a step of -0.43694. Iteration 1 RMS(Cart)= 0.06130331 RMS(Int)= 0.00074462 Iteration 2 RMS(Cart)= 0.00132878 RMS(Int)= 0.00001280 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05303 0.00070 0.00124 -0.00094 0.00030 2.05333 R2 2.05696 0.00107 0.00119 -0.00027 0.00091 2.05788 R3 2.05432 0.00097 0.00115 -0.00038 0.00078 2.05510 R4 2.87250 0.00288 0.00142 0.00300 0.00442 2.87692 R5 2.93540 -0.00033 -0.00238 0.00384 0.00145 2.93686 R6 2.86627 0.00165 0.00000 0.00317 0.00317 2.86944 R7 2.71183 -0.00132 0.00108 -0.00330 -0.00223 2.70960 R8 2.06556 0.00136 0.00054 0.00125 0.00179 2.06736 R9 2.80321 0.00178 -0.00035 0.00363 0.00328 2.80649 R10 2.71666 0.00130 0.00380 -0.00438 -0.00058 2.71609 R11 2.04396 0.00115 0.00125 -0.00032 0.00093 2.04489 R12 2.79904 0.00146 0.00123 0.00042 0.00166 2.80069 R13 1.82418 0.00197 0.00157 -0.00044 0.00113 1.82531 R14 2.07094 0.00119 0.00140 -0.00039 0.00102 2.07195 R15 2.05751 0.00100 0.00138 -0.00068 0.00070 2.05821 R16 2.05977 0.00110 0.00136 -0.00050 0.00086 2.06063 R17 2.04979 0.00124 0.00149 -0.00057 0.00092 2.05071 R18 2.05420 0.00096 0.00130 -0.00064 0.00066 2.05486 R19 2.05542 0.00095 0.00124 -0.00054 0.00070 2.05611 R20 2.67933 0.00094 0.00764 -0.01122 -0.00358 2.67575 R21 2.69259 0.00026 0.00860 -0.01373 -0.00513 2.68746 R22 1.81269 0.00326 0.00276 -0.00124 0.00152 1.81421 A1 1.90055 -0.00029 -0.00009 -0.00062 -0.00071 1.89984 A2 1.90431 -0.00019 0.00056 -0.00130 -0.00075 1.90357 A3 1.92042 0.00040 -0.00098 0.00325 0.00227 1.92269 A4 1.89550 -0.00029 0.00009 -0.00164 -0.00156 1.89394 A5 1.92840 0.00025 0.00065 -0.00039 0.00026 1.92866 A6 1.91427 0.00010 -0.00021 0.00062 0.00041 1.91468 A7 1.90716 0.00175 0.00496 0.00181 0.00679 1.91395 A8 1.93474 -0.00062 0.00395 -0.00143 0.00254 1.93727 A9 1.78056 0.00097 0.00169 0.00402 0.00570 1.78626 A10 1.97955 -0.00026 -0.00088 -0.00122 -0.00206 1.97749 A11 1.89030 -0.00226 -0.00759 -0.00302 -0.01062 1.87968 A12 1.96054 0.00055 -0.00202 0.00037 -0.00164 1.95889 A13 1.86783 0.00068 0.00310 -0.00552 -0.00247 1.86537 A14 2.02870 -0.00315 -0.00493 -0.00163 -0.00657 2.02213 A15 1.82822 0.00076 -0.00411 0.00855 0.00447 1.83270 A16 1.91422 0.00051 0.00332 -0.00594 -0.00266 1.91156 A17 1.88400 -0.00004 0.00178 0.00283 0.00461 1.88861 A18 1.93403 0.00138 0.00098 0.00240 0.00345 1.93747 A19 2.04237 -0.00032 0.00049 -0.00063 -0.00016 2.04221 A20 2.12316 0.00051 0.00000 0.00190 0.00189 2.12505 A21 2.07209 -0.00012 -0.00007 0.00094 0.00085 2.07294 A22 1.92559 0.00014 0.00076 -0.00081 -0.00004 1.92555 A23 1.95417 0.00016 -0.00113 0.00247 0.00133 1.95550 A24 1.94703 0.00021 0.00083 -0.00064 0.00019 1.94722 A25 1.87091 -0.00017 -0.00012 -0.00046 -0.00058 1.87033 A26 1.86410 -0.00018 -0.00016 -0.00035 -0.00051 1.86359 A27 1.89826 -0.00019 -0.00018 -0.00033 -0.00052 1.89774 A28 1.95494 0.00034 -0.00146 0.00359 0.00213 1.95707 A29 1.91211 -0.00016 -0.00011 -0.00035 -0.00046 1.91165 A30 1.90585 0.00033 0.00023 0.00084 0.00107 1.90691 A31 1.89876 -0.00014 0.00011 -0.00093 -0.00082 1.89794 A32 1.88801 -0.00031 0.00060 -0.00195 -0.00135 1.88666 A33 1.90347 -0.00007 0.00068 -0.00134 -0.00066 1.90281 A34 1.96136 -0.00427 -0.01202 0.01187 -0.00015 1.96121 A35 1.78537 0.00057 -0.00901 0.01720 0.00819 1.79356 A36 1.88066 0.00133 -0.00746 0.01561 0.00816 1.88882 A37 1.76265 0.00057 -0.01015 0.01914 0.00898 1.77163 D1 -1.06021 -0.00064 -0.00489 -0.00208 -0.00696 -1.06717 D2 1.13395 -0.00014 0.00047 -0.00334 -0.00288 1.13107 D3 -3.05855 0.00075 0.00092 -0.00131 -0.00039 -3.05894 D4 1.03902 -0.00059 -0.00522 -0.00101 -0.00621 1.03281 D5 -3.05001 -0.00009 0.00014 -0.00227 -0.00213 -3.05214 D6 -0.95932 0.00081 0.00060 -0.00024 0.00036 -0.95896 D7 3.12805 -0.00072 -0.00484 -0.00289 -0.00772 3.12033 D8 -0.96098 -0.00022 0.00052 -0.00415 -0.00363 -0.96462 D9 1.12970 0.00067 0.00098 -0.00212 -0.00115 1.12856 D10 -0.89001 -0.00036 0.02383 0.04512 0.06895 -0.82106 D11 -3.03533 0.00058 0.02046 0.05834 0.07877 -2.95656 D12 1.10739 0.00023 0.02527 0.04985 0.07514 1.18253 D13 -3.05809 -0.00071 0.01545 0.04648 0.06193 -2.99616 D14 1.07977 0.00024 0.01208 0.05969 0.07175 1.15152 D15 -1.06069 -0.00012 0.01689 0.05121 0.06812 -0.99257 D16 1.03626 0.00050 0.02436 0.04918 0.07354 1.10980 D17 -1.10907 0.00144 0.02099 0.06240 0.08336 -1.02571 D18 3.03366 0.00108 0.02580 0.05391 0.07973 3.11339 D19 3.13877 -0.00016 -0.00427 -0.00002 -0.00429 3.13449 D20 -1.03577 -0.00022 -0.00515 0.00091 -0.00424 -1.04000 D21 1.04786 -0.00020 -0.00425 -0.00042 -0.00467 1.04319 D22 -0.99137 0.00148 0.00472 0.00037 0.00509 -0.98628 D23 1.11727 0.00142 0.00384 0.00130 0.00514 1.12241 D24 -3.08229 0.00144 0.00474 -0.00003 0.00471 -3.07758 D25 1.15935 -0.00130 -0.00757 -0.00433 -0.01190 1.14745 D26 -3.01519 -0.00136 -0.00846 -0.00339 -0.01185 -3.02704 D27 -0.93157 -0.00134 -0.00756 -0.00472 -0.01228 -0.94385 D28 -2.83082 -0.00072 -0.02348 -0.02447 -0.04796 -2.87878 D29 1.44163 -0.00226 -0.02685 -0.02719 -0.05404 1.38760 D30 -0.75835 -0.00062 -0.01879 -0.02362 -0.04240 -0.80075 D31 -1.05239 -0.00024 0.01303 -0.02124 -0.00820 -1.06059 D32 2.41316 -0.00047 0.01159 -0.02899 -0.01739 2.39577 D33 3.10989 0.00071 0.00986 -0.00800 0.00184 3.11174 D34 0.29225 0.00048 0.00841 -0.01574 -0.00735 0.28491 D35 1.03161 -0.00041 0.00490 -0.00921 -0.00431 1.02731 D36 -1.78603 -0.00064 0.00346 -0.01696 -0.01349 -1.79952 D37 -2.97415 -0.00127 0.00030 -0.00593 -0.00563 -2.97977 D38 -0.98812 -0.00016 0.00265 -0.00696 -0.00431 -0.99243 D39 1.10828 0.00126 0.00844 -0.01104 -0.00261 1.10568 D40 1.40794 0.00008 0.00236 0.00024 0.00260 1.41055 D41 -2.79309 0.00006 0.00198 0.00073 0.00272 -2.79038 D42 -0.66107 0.00008 0.00153 0.00162 0.00315 -0.65792 D43 -1.40438 -0.00012 0.00080 -0.00736 -0.00656 -1.41094 D44 0.67777 -0.00014 0.00042 -0.00687 -0.00645 0.67132 D45 2.80980 -0.00012 -0.00004 -0.00598 -0.00602 2.80378 D46 -1.38470 -0.00019 0.00235 -0.02333 -0.02098 -1.40568 D47 1.91009 -0.00025 0.02820 -0.04881 -0.02061 1.88948 Item Value Threshold Converged? Maximum Force 0.004267 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.191038 0.001800 NO RMS Displacement 0.061222 0.001200 NO Predicted change in Energy=-3.175666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393232 -1.641838 -0.934120 2 1 0 0.856916 -2.529372 -0.609626 3 1 0 1.153044 -1.447687 -1.978387 4 1 0 2.462428 -1.823610 -0.853709 5 6 0 1.008598 -0.450342 -0.068038 6 6 0 -0.514065 -0.172315 -0.207604 7 1 0 -0.743599 -0.190846 -1.277090 8 6 0 -0.996385 1.102790 0.381535 9 1 0 0.911814 2.186504 -0.009798 10 1 0 -0.855917 1.236429 1.446134 11 6 0 -1.971117 1.968373 -0.323571 12 1 0 -2.989877 1.588584 -0.181983 13 1 0 -1.954618 2.991265 0.050172 14 1 0 -1.788072 1.985262 -1.398406 15 6 0 1.452212 -0.656789 1.369410 16 1 0 1.193171 0.185855 2.002246 17 1 0 0.982358 -1.551949 1.769833 18 1 0 2.532817 -0.780742 1.397206 19 8 0 1.708591 0.628382 -0.702323 20 8 0 1.779136 1.780819 0.117319 21 8 0 -1.156417 -1.300454 0.409236 22 8 0 -2.549172 -1.225855 0.131467 23 1 0 -2.657375 -1.941875 -0.498839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086576 0.000000 3 H 1.088981 1.769531 0.000000 4 H 1.087513 1.770690 1.766552 0.000000 5 C 1.522400 2.153762 2.159860 2.148665 0.000000 6 C 2.514976 2.756252 2.746178 3.464640 1.554117 7 H 2.605582 2.911333 2.380907 3.622675 2.144607 8 C 3.869652 4.196395 4.085855 4.696066 2.575712 9 H 3.967661 4.754187 4.140154 4.381507 2.639264 10 H 4.359897 4.619655 4.792468 5.066017 2.935018 11 C 4.972448 5.320650 4.916123 5.858029 3.846321 12 H 5.496634 5.651395 5.441489 6.466986 4.489767 13 H 5.800222 6.230368 5.785923 6.596235 4.543048 14 H 4.846867 5.291508 4.557596 5.733319 3.939976 15 C 2.506002 2.788822 3.452936 2.706338 1.518443 16 H 3.464495 3.782513 4.302965 3.715567 2.173681 17 H 2.736468 2.575446 3.753553 3.024464 2.142895 18 H 2.734085 3.145430 3.707185 2.481763 2.139942 19 O 2.303710 3.271904 2.499407 2.569718 1.433859 20 O 3.601253 4.467290 3.899644 3.794955 2.367734 21 O 2.902044 2.569402 3.325060 3.868431 2.374399 22 O 4.105006 3.721534 4.266977 5.142375 3.646773 23 H 4.084961 3.564781 4.117350 5.133449 3.981158 6 7 8 9 10 6 C 0.000000 7 H 1.093997 0.000000 8 C 1.485130 2.118593 0.000000 9 H 2.763383 3.161995 2.229081 0.000000 10 H 2.199153 3.076635 1.082110 2.479366 0.000000 11 C 2.592103 2.660494 1.482063 2.908148 2.216138 12 H 3.038268 3.067800 2.127806 3.950993 2.707132 13 H 3.485668 3.654315 2.143443 2.977863 2.497058 14 H 2.774211 2.416834 2.138625 3.042715 3.085623 15 C 2.566696 3.470252 3.172955 3.206020 2.986239 16 H 2.815382 3.827144 2.874305 2.851330 2.368909 17 H 2.837768 3.757030 3.590325 4.141026 3.355456 18 H 3.497012 4.270216 4.127294 3.662222 3.943970 19 O 2.413723 2.648534 2.952407 1.882070 3.400337 20 O 3.029699 3.492282 2.869329 0.965913 3.000936 21 O 1.437291 2.060423 2.408725 4.075787 2.757033 22 O 2.316588 2.513041 2.810030 4.862363 3.264706 23 H 2.794627 2.708194 3.578258 5.479213 4.138815 11 12 13 14 15 11 C 0.000000 12 H 1.096430 0.000000 13 H 1.089157 1.758741 0.000000 14 H 1.090441 1.755385 1.771484 0.000000 15 C 4.634311 5.213509 5.162865 5.014048 0.000000 16 H 4.312715 4.923048 4.646449 4.867249 1.085188 17 H 5.049557 5.426895 5.676606 5.497716 1.087388 18 H 5.550148 6.213510 6.014950 5.842629 1.088047 19 O 3.934372 4.823728 4.423637 3.814749 2.451423 20 O 3.780735 4.782261 3.925635 3.881262 2.759808 21 O 3.447604 3.472414 4.380057 3.802958 2.853275 22 O 3.277850 2.865927 4.259601 3.637452 4.226986 23 H 3.973879 3.560211 5.013098 4.121567 4.693666 16 17 18 19 20 16 H 0.000000 17 H 1.765905 0.000000 18 H 1.759272 1.771309 0.000000 19 O 2.788580 3.375324 2.659512 0.000000 20 O 2.537758 3.804339 2.961037 1.415944 0.000000 21 O 3.204272 2.547319 3.854430 3.628256 4.265785 22 O 4.415639 3.906698 5.256124 4.718257 5.270155 23 H 5.060569 4.306573 5.646354 5.070432 5.824150 21 22 23 21 O 0.000000 22 O 1.422142 0.000000 23 H 1.867859 0.960041 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 1.408922 -1.621276 -0.960817 2 1 0 0.869861 -2.515086 -0.658881 3 1 0 1.179369 -1.407310 -2.003603 4 1 0 2.477349 -1.804079 -0.872883 5 6 0 1.014633 -0.446719 -0.076139 6 6 0 -0.506690 -0.166749 -0.226047 7 1 0 -0.725193 -0.164939 -1.298000 8 6 0 -0.995863 1.096652 0.382345 9 1 0 0.915570 2.188490 0.031467 10 1 0 -0.866444 1.209984 1.450694 11 6 0 -1.963839 1.975121 -0.316100 12 1 0 -2.983759 1.592245 -0.192296 13 1 0 -1.951841 2.990690 0.077268 14 1 0 -1.769752 2.012628 -1.388473 15 6 0 1.443561 -0.680402 1.361597 16 1 0 1.177483 0.149880 2.007714 17 1 0 0.970183 -1.583258 1.739984 18 1 0 2.523903 -0.804386 1.398151 19 8 0 1.720428 0.644239 -0.682454 20 8 0 1.781797 1.780832 0.159739 21 8 0 -1.154635 -1.306753 0.362478 22 8 0 -2.544506 -1.227475 0.071851 23 1 0 -2.645758 -1.931367 -0.573100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6040605 1.1037344 0.7917337 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 613.0604644189 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 = 613.0449370370 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.37D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.009064 0.001012 -0.010645 Ang= -1.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 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) = -537.152087910 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 0.000179044 0.000634182 -0.000126602 2 1 -0.000569724 -0.000528198 0.000445870 3 1 -0.000026346 0.000054957 -0.000699077 4 1 0.000706947 -0.000271438 0.000025101 5 6 -0.000488542 0.000440484 0.000759718 6 6 -0.000945888 -0.000024532 -0.000434799 7 1 -0.000318151 0.000135591 -0.000801209 8 6 0.000272743 0.000175108 0.000489632 9 1 -0.001840899 -0.000090682 -0.000704918 10 1 -0.000036848 -0.000072785 0.000843355 11 6 0.000204360 -0.000101941 -0.000062250 12 1 -0.000889291 -0.000206384 0.000039050 13 1 -0.000083503 0.000732313 0.000239353 14 1 0.000077996 0.000156311 -0.000810373 15 6 -0.000028750 0.000140764 -0.000077607 16 1 -0.000457308 0.000800873 0.000457288 17 1 -0.000249349 -0.000441379 0.000406520 18 1 0.000816419 -0.000062847 -0.000002600 19 8 0.000110117 -0.000895458 -0.002601678 20 8 0.002604527 0.000084638 0.002301502 21 8 0.001856296 -0.001284387 0.000541904 22 8 -0.001125247 0.002491650 0.001505707 23 1 0.000231396 -0.001866839 -0.001733887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604527 RMS 0.000899562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002504177 RMS 0.000618333 Search for a local minimum. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.07D-04 DEPred=-3.18D-04 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 8.4853D-01 7.2902D-01 Trust test= 6.52D-01 RLast= 2.43D-01 DXMaxT set to 7.29D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00325 0.00387 0.00450 0.00657 Eigenvalues --- 0.00813 0.00854 0.00950 0.00995 0.01467 Eigenvalues --- 0.04321 0.04654 0.05484 0.05520 0.05613 Eigenvalues --- 0.05692 0.05809 0.06653 0.07076 0.07368 Eigenvalues --- 0.07584 0.08253 0.14821 0.15431 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16044 0.16232 0.16455 Eigenvalues --- 0.17769 0.18427 0.21948 0.22234 0.22931 Eigenvalues --- 0.26380 0.28059 0.29455 0.30287 0.32759 Eigenvalues --- 0.33109 0.33320 0.33922 0.33990 0.34076 Eigenvalues --- 0.34191 0.34273 0.34329 0.34394 0.34512 Eigenvalues --- 0.34888 0.35862 0.36293 0.37708 0.37778 Eigenvalues --- 0.41401 0.52084 0.54372 RFO step: Lambda=-1.37488945D-04 EMin= 3.04403051D-03 Quartic linear search produced a step of -0.28702. Iteration 1 RMS(Cart)= 0.03021169 RMS(Int)= 0.00034256 Iteration 2 RMS(Cart)= 0.00041495 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05333 0.00085 -0.00009 0.00185 0.00177 2.05510 R2 2.05788 0.00069 -0.00026 0.00191 0.00165 2.05952 R3 2.05510 0.00074 -0.00022 0.00191 0.00169 2.05679 R4 2.87692 0.00036 -0.00127 0.00348 0.00221 2.87913 R5 2.93686 0.00078 -0.00042 0.00239 0.00197 2.93883 R6 2.86944 0.00071 -0.00091 0.00314 0.00223 2.87167 R7 2.70960 0.00019 0.00064 0.00008 0.00072 2.71032 R8 2.06736 0.00085 -0.00051 0.00235 0.00183 2.06919 R9 2.80649 0.00103 -0.00094 0.00340 0.00246 2.80895 R10 2.71609 0.00022 0.00017 0.00147 0.00164 2.71772 R11 2.04489 0.00082 -0.00027 0.00208 0.00181 2.04670 R12 2.80069 0.00108 -0.00048 0.00308 0.00260 2.80330 R13 1.82531 0.00171 -0.00032 0.00300 0.00268 1.82799 R14 2.07195 0.00090 -0.00029 0.00239 0.00210 2.07405 R15 2.05821 0.00077 -0.00020 0.00201 0.00181 2.06001 R16 2.06063 0.00081 -0.00025 0.00212 0.00188 2.06251 R17 2.05071 0.00100 -0.00026 0.00237 0.00211 2.05282 R18 2.05486 0.00062 -0.00019 0.00171 0.00152 2.05639 R19 2.05611 0.00082 -0.00020 0.00201 0.00181 2.05792 R20 2.67575 0.00096 0.00103 0.00230 0.00332 2.67907 R21 2.68746 0.00095 0.00147 0.00193 0.00340 2.69086 R22 1.81421 0.00250 -0.00044 0.00416 0.00372 1.81794 A1 1.89984 0.00012 0.00020 -0.00019 0.00001 1.89985 A2 1.90357 0.00007 0.00021 -0.00033 -0.00012 1.90345 A3 1.92269 -0.00051 -0.00065 -0.00084 -0.00149 1.92120 A4 1.89394 -0.00014 0.00045 -0.00085 -0.00040 1.89354 A5 1.92866 0.00022 -0.00007 0.00117 0.00110 1.92976 A6 1.91468 0.00024 -0.00012 0.00102 0.00090 1.91558 A7 1.91395 -0.00029 -0.00195 0.00309 0.00114 1.91509 A8 1.93727 0.00062 -0.00073 0.00274 0.00201 1.93928 A9 1.78626 -0.00038 -0.00164 0.00128 -0.00036 1.78590 A10 1.97749 -0.00039 0.00059 -0.00194 -0.00134 1.97615 A11 1.87968 0.00078 0.00305 -0.00267 0.00038 1.88006 A12 1.95889 -0.00032 0.00047 -0.00221 -0.00172 1.95717 A13 1.86537 0.00013 0.00071 0.00067 0.00139 1.86676 A14 2.02213 0.00063 0.00189 -0.00238 -0.00050 2.02164 A15 1.83270 -0.00109 -0.00128 -0.00265 -0.00394 1.82876 A16 1.91156 -0.00016 0.00076 0.00068 0.00145 1.91301 A17 1.88861 0.00017 -0.00132 0.00225 0.00092 1.88953 A18 1.93747 0.00029 -0.00099 0.00162 0.00062 1.93809 A19 2.04221 -0.00010 0.00005 -0.00064 -0.00059 2.04162 A20 2.12505 -0.00002 -0.00054 0.00078 0.00024 2.12529 A21 2.07294 0.00010 -0.00025 0.00024 -0.00001 2.07293 A22 1.92555 0.00016 0.00001 0.00078 0.00079 1.92634 A23 1.95550 0.00004 -0.00038 0.00047 0.00009 1.95559 A24 1.94722 0.00015 -0.00006 0.00086 0.00081 1.94803 A25 1.87033 -0.00013 0.00017 -0.00087 -0.00071 1.86962 A26 1.86359 -0.00011 0.00015 -0.00057 -0.00042 1.86316 A27 1.89774 -0.00013 0.00015 -0.00080 -0.00066 1.89708 A28 1.95707 -0.00036 -0.00061 -0.00050 -0.00111 1.95596 A29 1.91165 0.00031 0.00013 0.00082 0.00096 1.91260 A30 1.90691 0.00000 -0.00031 0.00077 0.00046 1.90738 A31 1.89794 -0.00005 0.00023 -0.00091 -0.00068 1.89726 A32 1.88666 0.00016 0.00039 -0.00023 0.00016 1.88682 A33 1.90281 -0.00005 0.00019 0.00004 0.00023 1.90304 A34 1.96121 -0.00239 0.00004 -0.00694 -0.00689 1.95432 A35 1.79356 -0.00178 -0.00235 -0.00342 -0.00577 1.78779 A36 1.88882 -0.00115 -0.00234 0.00017 -0.00217 1.88664 A37 1.77163 -0.00090 -0.00258 -0.00065 -0.00323 1.76840 D1 -1.06717 0.00032 0.00200 0.00355 0.00555 -1.06162 D2 1.13107 0.00004 0.00083 0.00528 0.00610 1.13718 D3 -3.05894 -0.00027 0.00011 0.00472 0.00483 -3.05411 D4 1.03281 0.00028 0.00178 0.00352 0.00530 1.03811 D5 -3.05214 0.00000 0.00061 0.00525 0.00586 -3.04628 D6 -0.95896 -0.00030 -0.00010 0.00469 0.00459 -0.95438 D7 3.12033 0.00039 0.00222 0.00385 0.00606 3.12639 D8 -0.96462 0.00011 0.00104 0.00558 0.00662 -0.95800 D9 1.12856 -0.00019 0.00033 0.00501 0.00535 1.13390 D10 -0.82106 0.00009 -0.01979 -0.01534 -0.03514 -0.85619 D11 -2.95656 -0.00022 -0.02261 -0.01515 -0.03776 -2.99432 D12 1.18253 -0.00016 -0.02157 -0.01372 -0.03529 1.14724 D13 -2.99616 -0.00020 -0.01778 -0.01989 -0.03767 -3.03383 D14 1.15152 -0.00051 -0.02059 -0.01970 -0.04029 1.11123 D15 -0.99257 -0.00046 -0.01955 -0.01827 -0.03783 -1.03040 D16 1.10980 -0.00010 -0.02111 -0.01372 -0.03482 1.07498 D17 -1.02571 -0.00041 -0.02393 -0.01353 -0.03744 -1.06315 D18 3.11339 -0.00035 -0.02288 -0.01210 -0.03498 3.07841 D19 3.13449 0.00002 0.00123 0.00068 0.00191 3.13640 D20 -1.04000 -0.00008 0.00122 -0.00023 0.00098 -1.03902 D21 1.04319 0.00005 0.00134 0.00077 0.00211 1.04530 D22 -0.98628 -0.00019 -0.00146 0.00544 0.00397 -0.98231 D23 1.12241 -0.00028 -0.00148 0.00452 0.00304 1.12546 D24 -3.07758 -0.00016 -0.00135 0.00553 0.00417 -3.07341 D25 1.14745 0.00030 0.00342 -0.00126 0.00216 1.14960 D26 -3.02704 0.00020 0.00340 -0.00218 0.00122 -3.02582 D27 -0.94385 0.00033 0.00353 -0.00118 0.00235 -0.94150 D28 -2.87878 0.00037 0.01377 0.00139 0.01516 -2.86362 D29 1.38760 0.00057 0.01551 -0.00161 0.01390 1.40149 D30 -0.80075 0.00072 0.01217 0.00433 0.01650 -0.78425 D31 -1.06059 0.00029 0.00235 -0.00838 -0.00603 -1.06661 D32 2.39577 0.00034 0.00499 -0.00972 -0.00473 2.39104 D33 3.11174 -0.00020 -0.00053 -0.00811 -0.00864 3.10310 D34 0.28491 -0.00015 0.00211 -0.00945 -0.00734 0.27756 D35 1.02731 -0.00048 0.00124 -0.01234 -0.01110 1.01620 D36 -1.79952 -0.00043 0.00387 -0.01368 -0.00981 -1.80933 D37 -2.97977 0.00019 0.00161 -0.00264 -0.00103 -2.98080 D38 -0.99243 -0.00011 0.00124 -0.00216 -0.00092 -0.99335 D39 1.10568 -0.00003 0.00075 0.00108 0.00183 1.10751 D40 1.41055 -0.00005 -0.00075 -0.00232 -0.00307 1.40748 D41 -2.79038 -0.00009 -0.00078 -0.00259 -0.00337 -2.79375 D42 -0.65792 -0.00011 -0.00090 -0.00267 -0.00357 -0.66149 D43 -1.41094 0.00004 0.00188 -0.00353 -0.00165 -1.41259 D44 0.67132 0.00000 0.00185 -0.00380 -0.00195 0.66937 D45 2.80378 -0.00002 0.00173 -0.00388 -0.00215 2.80163 D46 -1.40568 0.00029 0.00602 0.01165 0.01767 -1.38801 D47 1.88948 -0.00029 0.00592 -0.04716 -0.04124 1.84824 Item Value Threshold Converged? Maximum Force 0.002504 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.128571 0.001800 NO RMS Displacement 0.030249 0.001200 NO Predicted change in Energy=-1.208798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389374 -1.659984 -0.919507 2 1 0 0.847927 -2.539632 -0.579311 3 1 0 1.151799 -1.484032 -1.968495 4 1 0 2.458433 -1.845585 -0.834102 5 6 0 1.007403 -0.451351 -0.074185 6 6 0 -0.516309 -0.173381 -0.214050 7 1 0 -0.744227 -0.174906 -1.285033 8 6 0 -1.002844 1.090959 0.397673 9 1 0 0.918628 2.170003 -0.026971 10 1 0 -0.870856 1.202023 1.466914 11 6 0 -1.972923 1.972163 -0.297325 12 1 0 -2.993889 1.588797 -0.173805 13 1 0 -1.961050 2.987292 0.099810 14 1 0 -1.780418 2.014206 -1.370825 15 6 0 1.454419 -0.628310 1.367381 16 1 0 1.194165 0.227750 1.983405 17 1 0 0.986426 -1.516121 1.788020 18 1 0 2.536265 -0.749595 1.396152 19 8 0 1.707626 0.614666 -0.730189 20 8 0 1.793604 1.772540 0.083334 21 8 0 -1.153985 -1.315288 0.384041 22 8 0 -2.548283 -1.239875 0.105010 23 1 0 -2.643583 -1.921751 -0.566875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087511 0.000000 3 H 1.089852 1.771006 0.000000 4 H 1.088407 1.772103 1.767728 0.000000 5 C 1.523569 2.154414 2.162334 2.151011 0.000000 6 C 2.517793 2.755666 2.752901 3.468403 1.555161 7 H 2.625132 2.936822 2.403299 3.640267 2.147273 8 C 3.876255 4.190589 4.107531 4.703296 2.577297 9 H 3.960684 4.742439 4.144376 4.375774 2.623281 10 H 4.358294 4.597959 4.807084 5.066236 2.938790 11 C 4.988451 5.328508 4.949948 5.873691 3.847799 12 H 5.506691 5.654017 5.463508 6.477560 4.492490 13 H 5.819066 6.236862 5.827560 6.615189 4.546016 14 H 4.873494 5.317155 4.603561 5.757944 3.941090 15 C 2.509669 2.794744 3.457153 2.708566 1.519622 16 H 3.468219 3.787584 4.306914 3.719602 2.174796 17 H 2.741125 2.582830 3.760290 3.025041 2.145224 18 H 2.739789 3.155498 3.711737 2.486218 2.142023 19 O 2.304595 3.272834 2.499376 2.574363 1.434241 20 O 3.598793 4.464105 3.902202 3.791374 2.364026 21 O 2.878667 2.536674 3.298415 3.848980 2.372331 22 O 4.090387 3.700257 4.248487 5.129914 3.646475 23 H 4.056799 3.545783 4.069528 5.109578 3.966676 6 7 8 9 10 6 C 0.000000 7 H 1.094968 0.000000 8 C 1.486431 2.121507 0.000000 9 H 2.754177 3.137898 2.244262 0.000000 10 H 2.200700 3.079802 1.083066 2.524070 0.000000 11 C 2.594614 2.663675 1.483441 2.910894 2.218154 12 H 3.040608 3.066994 2.130420 3.958175 2.710871 13 H 3.489362 3.660320 2.145452 2.996095 2.498937 14 H 2.778784 2.423482 2.141166 3.019117 3.088642 15 C 2.567421 3.474899 3.151882 3.172041 2.960900 16 H 2.813438 3.821280 2.843681 2.808892 2.340999 17 H 2.840677 3.773284 3.561899 4.109294 3.307705 18 H 3.498997 4.275588 4.112164 3.628509 3.927123 19 O 2.415224 2.634931 2.974151 1.880453 3.438142 20 O 3.034921 3.479305 2.895424 0.967329 3.055999 21 O 1.438156 2.062566 2.411027 4.075771 2.754928 22 O 2.316922 2.514159 2.811907 4.864582 3.260584 23 H 2.776073 2.678576 3.563537 5.451907 4.127569 11 12 13 14 15 11 C 0.000000 12 H 1.097541 0.000000 13 H 1.090112 1.759946 0.000000 14 H 1.091434 1.756799 1.772651 0.000000 15 C 4.613066 5.203678 5.132714 4.994481 0.000000 16 H 4.274945 4.903651 4.595474 4.826016 1.086304 17 H 5.027379 5.415920 5.640781 5.486068 1.088193 18 H 5.532505 6.206082 5.989214 5.824819 1.089004 19 O 3.946722 4.833502 4.447183 3.812556 2.451307 20 O 3.790973 4.797913 3.946305 3.866085 2.743703 21 O 3.455757 3.482837 4.386837 3.815430 2.871004 22 O 3.287872 2.877097 4.267764 3.654689 4.241370 23 H 3.960430 3.549812 5.000902 4.108911 4.712532 16 17 18 19 20 16 H 0.000000 17 H 1.767037 0.000000 18 H 1.761052 1.772886 0.000000 19 O 2.788716 3.376649 2.658792 0.000000 20 O 2.521106 3.791146 2.938742 1.417704 0.000000 21 O 3.233069 2.567654 3.868116 3.626989 4.279414 22 O 4.437139 3.924666 5.268781 4.716953 5.284609 23 H 5.084545 4.345922 5.662001 5.039157 5.810266 21 22 23 21 O 0.000000 22 O 1.423943 0.000000 23 H 1.868407 0.962011 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 1.398399 -1.649833 -0.922720 2 1 0 0.849460 -2.530815 -0.598350 3 1 0 1.174242 -1.461972 -1.972596 4 1 0 2.465616 -1.840597 -0.826360 5 6 0 1.010897 -0.448586 -0.069425 6 6 0 -0.509917 -0.163070 -0.224760 7 1 0 -0.724840 -0.152482 -1.298376 8 6 0 -0.998927 1.096742 0.394288 9 1 0 0.931722 2.172464 0.004248 10 1 0 -0.879481 1.196089 1.466153 11 6 0 -1.957086 1.989043 -0.303084 12 1 0 -2.980952 1.608498 -0.195942 13 1 0 -1.946092 2.999908 0.104807 14 1 0 -1.751419 2.041539 -1.373679 15 6 0 1.439715 -0.642399 1.375498 16 1 0 1.175333 0.208208 1.997292 17 1 0 0.963218 -1.532680 1.781103 18 1 0 2.520655 -0.768310 1.416061 19 8 0 1.723150 0.621420 -0.705686 20 8 0 1.803748 1.770370 0.120934 21 8 0 -1.159220 -1.308606 0.353554 22 8 0 -2.549730 -1.224697 0.058506 23 1 0 -2.639522 -1.899122 -0.621608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6039771 1.1019778 0.7901520 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 612.6942200844 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 = 612.6786776320 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.38D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004564 0.000110 0.002155 Ang= 0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.152210358 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 -0.000126939 0.000145536 0.000229949 2 1 -0.000103410 -0.000077066 0.000081407 3 1 -0.000034945 0.000072628 -0.000129705 4 1 0.000126835 0.000030450 0.000030132 5 6 0.000246313 -0.000118753 0.000146980 6 6 -0.000461777 -0.000201311 0.000136505 7 1 -0.000017409 0.000044888 -0.000230344 8 6 0.000210711 0.000112246 0.000035641 9 1 -0.000453242 0.000055677 -0.000094841 10 1 -0.000057899 -0.000065023 0.000074143 11 6 0.000140756 -0.000079852 -0.000014484 12 1 -0.000177876 -0.000083920 0.000002415 13 1 -0.000010659 0.000092490 0.000057185 14 1 0.000032945 0.000073805 -0.000192300 15 6 -0.000090979 -0.000088820 0.000018134 16 1 -0.000035916 0.000070257 -0.000015328 17 1 -0.000083693 -0.000155478 0.000043196 18 1 0.000126339 -0.000003386 -0.000018490 19 8 -0.000141893 -0.000381563 -0.000795473 20 8 0.000610115 0.000474697 0.000618675 21 8 0.000362689 -0.000007692 -0.000036493 22 8 -0.000024501 0.000592889 0.000497941 23 1 -0.000035564 -0.000502700 -0.000444845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795473 RMS 0.000241500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744428 RMS 0.000138748 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.22D-04 DEPred=-1.21D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.2261D+00 3.7920D-01 Trust test= 1.01D+00 RLast= 1.26D-01 DXMaxT set to 7.29D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00307 0.00353 0.00388 0.00498 0.00645 Eigenvalues --- 0.00772 0.00854 0.00952 0.01000 0.01449 Eigenvalues --- 0.04336 0.04655 0.05483 0.05526 0.05614 Eigenvalues --- 0.05690 0.05801 0.06789 0.07072 0.07359 Eigenvalues --- 0.07605 0.08247 0.15101 0.15476 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16095 0.16172 0.16472 Eigenvalues --- 0.17803 0.18190 0.21964 0.22199 0.23654 Eigenvalues --- 0.26067 0.28484 0.29421 0.30585 0.32953 Eigenvalues --- 0.33109 0.33141 0.33664 0.33929 0.34048 Eigenvalues --- 0.34144 0.34235 0.34295 0.34335 0.34421 Eigenvalues --- 0.34734 0.35069 0.36507 0.37829 0.38634 Eigenvalues --- 0.42288 0.51477 0.52199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.50565774D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06923 -0.06923 Iteration 1 RMS(Cart)= 0.00911886 RMS(Int)= 0.00004539 Iteration 2 RMS(Cart)= 0.00005234 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05510 0.00014 0.00012 0.00047 0.00059 2.05569 R2 2.05952 0.00014 0.00011 0.00052 0.00063 2.06015 R3 2.05679 0.00012 0.00012 0.00044 0.00056 2.05735 R4 2.87913 -0.00029 0.00015 -0.00082 -0.00066 2.87846 R5 2.93883 0.00004 0.00014 0.00036 0.00050 2.93933 R6 2.87167 0.00002 0.00015 0.00028 0.00044 2.87211 R7 2.71032 0.00024 0.00005 0.00065 0.00070 2.71102 R8 2.06919 0.00023 0.00013 0.00082 0.00095 2.07014 R9 2.80895 -0.00002 0.00017 0.00015 0.00032 2.80926 R10 2.71772 -0.00019 0.00011 -0.00052 -0.00041 2.71731 R11 2.04670 0.00006 0.00013 0.00025 0.00037 2.04707 R12 2.80330 0.00008 0.00018 0.00038 0.00056 2.80386 R13 1.82799 0.00044 0.00019 0.00103 0.00121 1.82920 R14 2.07405 0.00020 0.00015 0.00070 0.00085 2.07490 R15 2.06001 0.00011 0.00012 0.00039 0.00052 2.06053 R16 2.06251 0.00020 0.00013 0.00068 0.00081 2.06333 R17 2.05282 0.00006 0.00015 0.00023 0.00038 2.05320 R18 2.05639 0.00018 0.00011 0.00061 0.00072 2.05710 R19 2.05792 0.00013 0.00013 0.00045 0.00057 2.05849 R20 2.67907 0.00074 0.00023 0.00201 0.00224 2.68131 R21 2.69086 0.00005 0.00024 0.00003 0.00026 2.69112 R22 1.81794 0.00067 0.00026 0.00149 0.00174 1.81968 A1 1.89985 0.00006 0.00000 0.00037 0.00037 1.90022 A2 1.90345 0.00007 -0.00001 0.00046 0.00045 1.90390 A3 1.92120 -0.00006 -0.00010 -0.00027 -0.00037 1.92083 A4 1.89354 0.00004 -0.00003 0.00013 0.00010 1.89364 A5 1.92976 -0.00005 0.00008 -0.00033 -0.00025 1.92951 A6 1.91558 -0.00005 0.00006 -0.00034 -0.00028 1.91530 A7 1.91509 -0.00003 0.00008 -0.00080 -0.00072 1.91437 A8 1.93928 -0.00007 0.00014 -0.00064 -0.00050 1.93878 A9 1.78590 0.00003 -0.00002 0.00064 0.00062 1.78652 A10 1.97615 0.00003 -0.00009 -0.00018 -0.00028 1.97587 A11 1.88006 -0.00007 0.00003 -0.00062 -0.00060 1.87947 A12 1.95717 0.00010 -0.00012 0.00166 0.00154 1.95871 A13 1.86676 0.00002 0.00010 -0.00018 -0.00008 1.86667 A14 2.02164 0.00001 -0.00003 -0.00053 -0.00057 2.02107 A15 1.82876 -0.00017 -0.00027 -0.00102 -0.00130 1.82746 A16 1.91301 -0.00005 0.00010 -0.00033 -0.00023 1.91279 A17 1.88953 0.00009 0.00006 0.00162 0.00169 1.89122 A18 1.93809 0.00010 0.00004 0.00057 0.00061 1.93870 A19 2.04162 0.00001 -0.00004 -0.00042 -0.00047 2.04115 A20 2.12529 -0.00013 0.00002 -0.00075 -0.00074 2.12455 A21 2.07293 0.00010 0.00000 0.00024 0.00024 2.07318 A22 1.92634 -0.00001 0.00005 -0.00003 0.00002 1.92636 A23 1.95559 -0.00003 0.00001 -0.00016 -0.00015 1.95544 A24 1.94803 0.00007 0.00006 0.00050 0.00055 1.94858 A25 1.86962 0.00000 -0.00005 -0.00008 -0.00013 1.86949 A26 1.86316 -0.00001 -0.00003 0.00002 -0.00001 1.86315 A27 1.89708 -0.00003 -0.00005 -0.00026 -0.00030 1.89678 A28 1.95596 -0.00007 -0.00008 -0.00042 -0.00050 1.95546 A29 1.91260 -0.00002 0.00007 -0.00010 -0.00004 1.91257 A30 1.90738 -0.00001 0.00003 -0.00003 0.00000 1.90737 A31 1.89726 0.00005 -0.00005 0.00026 0.00021 1.89747 A32 1.88682 0.00004 0.00001 0.00013 0.00014 1.88696 A33 1.90304 0.00002 0.00002 0.00019 0.00021 1.90325 A34 1.95432 -0.00020 -0.00048 -0.00076 -0.00123 1.95308 A35 1.78779 -0.00025 -0.00040 -0.00124 -0.00164 1.78615 A36 1.88664 -0.00009 -0.00015 0.00005 -0.00010 1.88655 A37 1.76840 -0.00007 -0.00022 0.00000 -0.00022 1.76818 D1 -1.06162 -0.00001 0.00038 0.00072 0.00111 -1.06051 D2 1.13718 -0.00004 0.00042 -0.00057 -0.00015 1.13703 D3 -3.05411 0.00006 0.00033 0.00144 0.00177 -3.05234 D4 1.03811 -0.00001 0.00037 0.00080 0.00117 1.03928 D5 -3.04628 -0.00004 0.00041 -0.00049 -0.00009 -3.04637 D6 -0.95438 0.00007 0.00032 0.00152 0.00183 -0.95255 D7 3.12639 -0.00002 0.00042 0.00054 0.00096 3.12735 D8 -0.95800 -0.00005 0.00046 -0.00076 -0.00030 -0.95829 D9 1.13390 0.00006 0.00037 0.00125 0.00162 1.13552 D10 -0.85619 -0.00004 -0.00243 0.00643 0.00399 -0.85220 D11 -2.99432 0.00000 -0.00261 0.00735 0.00473 -2.98959 D12 1.14724 -0.00001 -0.00244 0.00772 0.00527 1.15252 D13 -3.03383 0.00005 -0.00261 0.00803 0.00542 -3.02841 D14 1.11123 0.00009 -0.00279 0.00894 0.00616 1.11738 D15 -1.03040 0.00008 -0.00262 0.00932 0.00670 -1.02370 D16 1.07498 -0.00005 -0.00241 0.00648 0.00407 1.07904 D17 -1.06315 -0.00001 -0.00259 0.00740 0.00480 -1.05835 D18 3.07841 -0.00002 -0.00242 0.00777 0.00535 3.08376 D19 3.13640 0.00004 0.00013 0.00193 0.00206 3.13846 D20 -1.03902 0.00004 0.00007 0.00191 0.00197 -1.03705 D21 1.04530 0.00005 0.00015 0.00206 0.00221 1.04751 D22 -0.98231 -0.00002 0.00028 0.00023 0.00050 -0.98180 D23 1.12546 -0.00003 0.00021 0.00020 0.00041 1.12587 D24 -3.07341 -0.00002 0.00029 0.00036 0.00065 -3.07276 D25 1.14960 -0.00002 0.00015 0.00054 0.00068 1.15029 D26 -3.02582 -0.00002 0.00008 0.00051 0.00060 -3.02522 D27 -0.94150 -0.00001 0.00016 0.00067 0.00083 -0.94067 D28 -2.86362 0.00006 0.00105 0.00522 0.00626 -2.85735 D29 1.40149 0.00010 0.00096 0.00607 0.00703 1.40852 D30 -0.78425 0.00005 0.00114 0.00563 0.00677 -0.77748 D31 -1.06661 -0.00003 -0.00042 -0.00964 -0.01006 -1.07667 D32 2.39104 0.00000 -0.00033 -0.00639 -0.00672 2.38432 D33 3.10310 -0.00003 -0.00060 -0.00877 -0.00937 3.09373 D34 0.27756 0.00000 -0.00051 -0.00552 -0.00603 0.27154 D35 1.01620 -0.00017 -0.00077 -0.01093 -0.01170 1.00450 D36 -1.80933 -0.00014 -0.00068 -0.00768 -0.00836 -1.81769 D37 -2.98080 -0.00006 -0.00007 -0.00725 -0.00732 -2.98812 D38 -0.99335 -0.00009 -0.00006 -0.00724 -0.00730 -1.00066 D39 1.10751 -0.00003 0.00013 -0.00626 -0.00613 1.10138 D40 1.40748 -0.00004 -0.00021 -0.00564 -0.00585 1.40163 D41 -2.79375 -0.00006 -0.00023 -0.00587 -0.00610 -2.79985 D42 -0.66149 -0.00006 -0.00025 -0.00595 -0.00620 -0.66769 D43 -1.41259 0.00000 -0.00011 -0.00221 -0.00232 -1.41491 D44 0.66937 -0.00001 -0.00014 -0.00244 -0.00257 0.66680 D45 2.80163 -0.00002 -0.00015 -0.00252 -0.00267 2.79896 D46 -1.38801 0.00009 0.00122 0.01468 0.01591 -1.37210 D47 1.84824 0.00005 -0.00286 0.00778 0.00492 1.85316 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.046304 0.001800 NO RMS Displacement 0.009124 0.001200 NO Predicted change in Energy=-8.528381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389464 -1.656676 -0.923432 2 1 0 0.848264 -2.537292 -0.584348 3 1 0 1.151344 -1.478536 -1.972274 4 1 0 2.458990 -1.841583 -0.838631 5 6 0 1.007201 -0.450132 -0.075894 6 6 0 -0.517351 -0.174527 -0.214207 7 1 0 -0.746860 -0.178980 -1.285354 8 6 0 -1.003813 1.091429 0.394632 9 1 0 0.914688 2.162254 -0.002468 10 1 0 -0.878366 1.201378 1.464974 11 6 0 -1.969709 1.973409 -0.305824 12 1 0 -2.991588 1.588484 -0.191034 13 1 0 -1.962086 2.987740 0.094197 14 1 0 -1.769188 2.018919 -1.378152 15 6 0 1.454953 -0.630386 1.365279 16 1 0 1.192564 0.223632 1.983581 17 1 0 0.988832 -1.520789 1.783491 18 1 0 2.537398 -0.749148 1.393518 19 8 0 1.704526 0.618750 -0.731134 20 8 0 1.795973 1.772595 0.089552 21 8 0 -1.150815 -1.315572 0.389455 22 8 0 -2.547398 -1.239227 0.121619 23 1 0 -2.649323 -1.925152 -0.546483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087824 0.000000 3 H 1.090185 1.771768 0.000000 4 H 1.088701 1.772882 1.768301 0.000000 5 C 1.523218 2.154071 2.162094 2.150720 0.000000 6 C 2.517083 2.754009 2.752414 3.468081 1.555425 7 H 2.622680 2.932143 2.400809 3.638858 2.147801 8 C 3.875196 4.190013 4.105078 4.702606 2.577204 9 H 3.956995 4.735898 4.146263 4.372042 2.615055 10 H 4.360734 4.599850 4.807945 5.069926 2.942298 11 C 4.984275 5.325877 4.943071 5.869534 3.845570 12 H 5.501008 5.649884 5.453743 6.472523 4.489936 13 H 5.817134 6.235741 5.823347 6.613505 4.545829 14 H 4.867632 5.314154 4.595071 5.750830 3.937058 15 C 2.509135 2.793816 3.456992 2.707823 1.519853 16 H 3.467715 3.786225 4.306723 3.719385 2.174800 17 H 2.739781 2.580639 3.759516 3.023209 2.145683 18 H 2.740368 3.156357 3.712372 2.486373 2.142449 19 O 2.305169 3.273428 2.499009 2.575658 1.434612 20 O 3.598789 4.464014 3.903399 3.789907 2.364328 21 O 2.879764 2.537165 3.302160 3.849101 2.371196 22 O 4.094543 3.703226 4.257036 5.133112 3.646486 23 H 4.065214 3.550952 4.083799 5.117343 3.970806 6 7 8 9 10 6 C 0.000000 7 H 1.095468 0.000000 8 C 1.486598 2.121866 0.000000 9 H 2.748838 3.144506 2.232711 0.000000 10 H 2.200703 3.080095 1.083263 2.508328 0.000000 11 C 2.594487 2.662258 1.483739 2.906447 2.218736 12 H 3.038189 3.059456 2.131037 3.952691 2.712550 13 H 3.490316 3.661701 2.145820 2.994427 2.498914 14 H 2.780839 2.425804 2.142148 3.019311 3.089548 15 C 2.567599 3.475285 3.154732 3.156177 2.968109 16 H 2.812936 3.822225 2.846385 2.789240 2.348125 17 H 2.841092 3.772385 3.566967 4.093892 3.316334 18 H 3.499494 4.276424 4.114083 3.613617 3.934095 19 O 2.415210 2.636821 2.970837 1.880745 3.440011 20 O 3.038917 3.487838 2.897561 0.967970 3.061072 21 O 1.437939 2.063978 2.411492 4.063887 2.750638 22 O 2.316778 2.519054 2.808763 4.855050 3.247587 23 H 2.778561 2.685965 3.562746 5.450230 4.117940 11 12 13 14 15 11 C 0.000000 12 H 1.097989 0.000000 13 H 1.090387 1.760441 0.000000 14 H 1.091865 1.757495 1.773031 0.000000 15 C 4.615262 5.207420 5.136403 4.994028 0.000000 16 H 4.278209 4.909064 4.600205 4.826622 1.086504 17 H 5.032656 5.423106 5.646988 5.489280 1.088572 18 H 5.533001 6.208464 5.991488 5.821601 1.089307 19 O 3.939034 4.825513 4.442671 3.800762 2.453075 20 O 3.791703 4.799309 3.949633 3.863315 2.741914 21 O 3.459970 3.486969 4.389059 3.824350 2.865614 22 O 3.292030 2.879410 4.267387 3.670210 4.235115 23 H 3.964664 3.548115 5.001927 4.125773 4.709175 16 17 18 19 20 16 H 0.000000 17 H 1.767639 0.000000 18 H 1.761549 1.773574 0.000000 19 O 2.790681 3.378340 2.660633 0.000000 20 O 2.520066 3.790420 2.934148 1.418889 0.000000 21 O 3.225185 2.561941 3.864182 3.626333 4.279051 22 O 4.426531 3.917400 5.264320 4.717852 5.285544 23 H 5.077262 4.339177 5.661154 5.045942 5.817089 21 22 23 21 O 0.000000 22 O 1.424082 0.000000 23 H 1.868981 0.962934 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 1.397513 -1.645856 -0.930881 2 1 0 0.847368 -2.528131 -0.611051 3 1 0 1.174465 -1.452359 -1.980315 4 1 0 2.464855 -1.837458 -0.834243 5 6 0 1.009920 -0.448869 -0.072284 6 6 0 -0.511222 -0.163487 -0.227303 7 1 0 -0.726277 -0.152309 -1.301397 8 6 0 -0.999484 1.096665 0.392043 9 1 0 0.929558 2.162737 0.035273 10 1 0 -0.887938 1.191524 1.465364 11 6 0 -1.951396 1.993024 -0.309303 12 1 0 -2.976653 1.611915 -0.213465 13 1 0 -1.944071 3.001819 0.104488 14 1 0 -1.736198 2.051936 -1.378129 15 6 0 1.437275 -0.650859 1.372195 16 1 0 1.170865 0.196104 1.998431 17 1 0 0.961084 -1.544378 1.772013 18 1 0 2.518630 -0.775628 1.413350 19 8 0 1.721387 0.625100 -0.703566 20 8 0 1.807552 1.767287 0.133828 21 8 0 -1.158501 -1.309250 0.352289 22 8 0 -2.550942 -1.222028 0.066790 23 1 0 -2.647290 -1.898346 -0.611850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6032543 1.1021645 0.7904732 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 612.6759842837 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 = 612.6604374424 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.38D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001184 0.000197 0.000528 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.152219075 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 -0.000007535 -0.000034759 0.000017514 2 1 0.000020806 0.000046442 -0.000034968 3 1 0.000025330 -0.000013005 0.000067935 4 1 -0.000072585 0.000003315 -0.000003276 5 6 0.000307785 -0.000120911 -0.000050012 6 6 -0.000288930 -0.000248809 0.000083921 7 1 -0.000039226 -0.000014685 0.000107791 8 6 0.000024974 0.000143131 -0.000003472 9 1 -0.000121777 0.000068239 -0.000073414 10 1 -0.000080045 -0.000064350 -0.000001328 11 6 0.000041364 0.000057075 -0.000042725 12 1 0.000100519 -0.000034787 -0.000004633 13 1 -0.000006724 -0.000098250 -0.000027591 14 1 0.000036969 0.000015159 0.000100214 15 6 -0.000019278 -0.000001556 0.000027841 16 1 0.000008707 -0.000084614 -0.000009864 17 1 0.000045297 0.000086073 -0.000084909 18 1 -0.000080116 0.000039898 -0.000014845 19 8 -0.000158121 -0.000123964 0.000030823 20 8 0.000110781 0.000108523 0.000063446 21 8 0.000205533 0.000231916 -0.000150051 22 8 -0.000101087 -0.000133164 -0.000185400 23 1 0.000047361 0.000173082 0.000187002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307785 RMS 0.000103654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345719 RMS 0.000076759 Search for a local minimum. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.72D-06 DEPred=-8.53D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 1.2261D+00 1.1499D-01 Trust test= 1.02D+00 RLast= 3.83D-02 DXMaxT set to 7.29D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00286 0.00340 0.00380 0.00426 0.00555 Eigenvalues --- 0.00745 0.00854 0.00985 0.00999 0.01660 Eigenvalues --- 0.04370 0.04682 0.05527 0.05546 0.05617 Eigenvalues --- 0.05694 0.05807 0.06861 0.07070 0.07358 Eigenvalues --- 0.07490 0.08244 0.14963 0.15268 0.15797 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16033 0.16098 0.16150 0.16523 Eigenvalues --- 0.17801 0.18206 0.22014 0.22934 0.23488 Eigenvalues --- 0.26313 0.28637 0.29573 0.30654 0.32946 Eigenvalues --- 0.33088 0.33380 0.33906 0.33951 0.34091 Eigenvalues --- 0.34183 0.34272 0.34333 0.34411 0.34622 Eigenvalues --- 0.34964 0.35116 0.36694 0.37762 0.40050 Eigenvalues --- 0.42399 0.51283 0.56663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.79807284D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95946 0.12952 -0.08898 Iteration 1 RMS(Cart)= 0.01074086 RMS(Int)= 0.00007836 Iteration 2 RMS(Cart)= 0.00009407 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05569 -0.00006 0.00013 0.00021 0.00034 2.05603 R2 2.06015 -0.00007 0.00012 0.00022 0.00034 2.06049 R3 2.05735 -0.00007 0.00013 0.00016 0.00029 2.05763 R4 2.87846 -0.00004 0.00022 -0.00070 -0.00047 2.87799 R5 2.93933 0.00006 0.00016 0.00058 0.00073 2.94006 R6 2.87211 -0.00010 0.00018 0.00003 0.00021 2.87232 R7 2.71102 -0.00005 0.00004 0.00012 0.00015 2.71118 R8 2.07014 -0.00010 0.00012 0.00049 0.00061 2.07075 R9 2.80926 -0.00001 0.00021 0.00025 0.00045 2.80971 R10 2.71731 -0.00035 0.00016 -0.00157 -0.00141 2.71591 R11 2.04707 -0.00002 0.00015 0.00017 0.00032 2.04739 R12 2.80386 -0.00016 0.00021 -0.00011 0.00010 2.80396 R13 1.82920 0.00015 0.00019 0.00106 0.00125 1.83044 R14 2.07490 -0.00008 0.00015 0.00034 0.00050 2.07540 R15 2.06053 -0.00010 0.00014 0.00003 0.00017 2.06070 R16 2.06333 -0.00009 0.00013 0.00030 0.00043 2.06376 R17 2.05320 -0.00007 0.00017 0.00002 0.00019 2.05339 R18 2.05710 -0.00012 0.00011 0.00014 0.00024 2.05735 R19 2.05849 -0.00008 0.00014 0.00013 0.00027 2.05876 R20 2.68131 0.00014 0.00021 0.00130 0.00150 2.68281 R21 2.69112 0.00005 0.00029 -0.00059 -0.00030 2.69083 R22 1.81968 -0.00026 0.00026 0.00072 0.00098 1.82067 A1 1.90022 -0.00001 -0.00001 0.00022 0.00021 1.90043 A2 1.90390 0.00000 -0.00003 0.00032 0.00029 1.90419 A3 1.92083 0.00001 -0.00012 -0.00015 -0.00027 1.92057 A4 1.89364 -0.00001 -0.00004 0.00001 -0.00003 1.89361 A5 1.92951 0.00000 0.00011 -0.00024 -0.00013 1.92937 A6 1.91530 0.00001 0.00009 -0.00015 -0.00006 1.91524 A7 1.91437 0.00007 0.00013 -0.00016 -0.00003 1.91434 A8 1.93878 -0.00005 0.00020 -0.00036 -0.00016 1.93862 A9 1.78652 0.00002 -0.00006 0.00095 0.00090 1.78741 A10 1.97587 -0.00001 -0.00011 -0.00049 -0.00060 1.97527 A11 1.87947 -0.00011 0.00006 -0.00158 -0.00152 1.87795 A12 1.95871 0.00008 -0.00022 0.00172 0.00150 1.96022 A13 1.86667 0.00001 0.00013 -0.00030 -0.00017 1.86650 A14 2.02107 -0.00014 -0.00002 -0.00113 -0.00115 2.01992 A15 1.82746 0.00013 -0.00030 0.00000 -0.00029 1.82717 A16 1.91279 0.00004 0.00014 -0.00038 -0.00025 1.91254 A17 1.89122 -0.00004 0.00001 0.00135 0.00136 1.89258 A18 1.93870 -0.00001 0.00003 0.00062 0.00064 1.93935 A19 2.04115 -0.00001 -0.00003 -0.00070 -0.00073 2.04042 A20 2.12455 -0.00006 0.00005 -0.00090 -0.00086 2.12369 A21 2.07318 0.00006 -0.00001 0.00039 0.00038 2.07355 A22 1.92636 -0.00007 0.00007 -0.00046 -0.00040 1.92596 A23 1.95544 0.00002 0.00001 0.00009 0.00011 1.95554 A24 1.94858 -0.00003 0.00005 0.00015 0.00020 1.94878 A25 1.86949 0.00004 -0.00006 0.00019 0.00013 1.86962 A26 1.86315 0.00005 -0.00004 0.00026 0.00023 1.86338 A27 1.89678 0.00001 -0.00005 -0.00022 -0.00026 1.89652 A28 1.95546 0.00006 -0.00008 0.00010 0.00002 1.95548 A29 1.91257 -0.00006 0.00009 -0.00046 -0.00037 1.91220 A30 1.90737 -0.00002 0.00004 -0.00010 -0.00006 1.90731 A31 1.89747 0.00000 -0.00007 0.00013 0.00006 1.89753 A32 1.88696 -0.00001 0.00001 0.00009 0.00010 1.88706 A33 1.90325 0.00003 0.00001 0.00025 0.00026 1.90351 A34 1.95308 0.00024 -0.00056 0.00034 -0.00023 1.95286 A35 1.78615 -0.00005 -0.00045 -0.00096 -0.00140 1.78475 A36 1.88655 -0.00006 -0.00019 0.00027 0.00008 1.88663 A37 1.76818 -0.00004 -0.00028 0.00036 0.00008 1.76826 D1 -1.06051 -0.00002 0.00045 0.00277 0.00321 -1.05730 D2 1.13703 -0.00001 0.00055 0.00176 0.00231 1.13933 D3 -3.05234 0.00006 0.00036 0.00415 0.00451 -3.04783 D4 1.03928 -0.00002 0.00042 0.00279 0.00322 1.04250 D5 -3.04637 -0.00002 0.00052 0.00179 0.00231 -3.04405 D6 -0.95255 0.00006 0.00033 0.00418 0.00451 -0.94803 D7 3.12735 -0.00003 0.00050 0.00256 0.00306 3.13041 D8 -0.95829 -0.00002 0.00060 0.00155 0.00215 -0.95614 D9 1.13552 0.00006 0.00041 0.00394 0.00435 1.13988 D10 -0.85220 -0.00004 -0.00329 -0.00348 -0.00677 -0.85897 D11 -2.98959 -0.00002 -0.00355 -0.00201 -0.00556 -2.99514 D12 1.15252 -0.00002 -0.00335 -0.00209 -0.00545 1.14707 D13 -3.02841 -0.00002 -0.00357 -0.00254 -0.00611 -3.03452 D14 1.11738 0.00000 -0.00383 -0.00106 -0.00489 1.11249 D15 -1.02370 0.00000 -0.00364 -0.00114 -0.00478 -1.02848 D16 1.07904 -0.00003 -0.00326 -0.00324 -0.00651 1.07253 D17 -1.05835 -0.00001 -0.00353 -0.00176 -0.00529 -1.06364 D18 3.08376 -0.00001 -0.00333 -0.00185 -0.00518 3.07858 D19 3.13846 0.00002 0.00009 0.00551 0.00559 -3.13913 D20 -1.03705 0.00002 0.00001 0.00542 0.00543 -1.03162 D21 1.04751 0.00000 0.00010 0.00539 0.00549 1.05300 D22 -0.98180 0.00007 0.00033 0.00465 0.00499 -0.97682 D23 1.12587 0.00007 0.00025 0.00457 0.00482 1.13069 D24 -3.07276 0.00006 0.00034 0.00454 0.00488 -3.06788 D25 1.15029 -0.00003 0.00016 0.00351 0.00367 1.15396 D26 -3.02522 -0.00003 0.00008 0.00343 0.00351 -3.02171 D27 -0.94067 -0.00004 0.00018 0.00340 0.00357 -0.93709 D28 -2.85735 -0.00007 0.00110 -0.00331 -0.00222 -2.85957 D29 1.40852 -0.00012 0.00095 -0.00295 -0.00200 1.40652 D30 -0.77748 -0.00008 0.00119 -0.00235 -0.00115 -0.77864 D31 -1.07667 -0.00012 -0.00013 -0.01827 -0.01840 -1.09507 D32 2.38432 -0.00010 -0.00015 -0.01412 -0.01426 2.37006 D33 3.09373 -0.00007 -0.00039 -0.01678 -0.01717 3.07656 D34 0.27154 -0.00006 -0.00041 -0.01263 -0.01304 0.25850 D35 1.00450 -0.00005 -0.00051 -0.01859 -0.01910 0.98540 D36 -1.81769 -0.00004 -0.00053 -0.01444 -0.01497 -1.83266 D37 -2.98812 -0.00006 0.00021 -0.00727 -0.00706 -2.99518 D38 -1.00066 0.00000 0.00021 -0.00703 -0.00681 -1.00747 D39 1.10138 0.00003 0.00041 -0.00626 -0.00585 1.09554 D40 1.40163 -0.00005 -0.00004 -0.00901 -0.00905 1.39258 D41 -2.79985 -0.00004 -0.00005 -0.00903 -0.00908 -2.80893 D42 -0.66769 -0.00004 -0.00007 -0.00914 -0.00920 -0.67689 D43 -1.41491 -0.00002 -0.00005 -0.00459 -0.00464 -1.41955 D44 0.66680 -0.00001 -0.00007 -0.00461 -0.00468 0.66212 D45 2.79896 -0.00002 -0.00008 -0.00471 -0.00480 2.79416 D46 -1.37210 -0.00010 0.00093 -0.00197 -0.00105 -1.37315 D47 1.85316 0.00002 -0.00387 0.00394 0.00007 1.85324 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.051311 0.001800 NO RMS Displacement 0.010754 0.001200 NO Predicted change in Energy=-7.187160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389250 -1.658304 -0.922208 2 1 0 0.847409 -2.538261 -0.581859 3 1 0 1.151912 -1.481674 -1.971668 4 1 0 2.458859 -1.843134 -0.836324 5 6 0 1.006579 -0.450513 -0.077085 6 6 0 -0.519039 -0.177670 -0.213461 7 1 0 -0.749003 -0.178177 -1.284851 8 6 0 -1.006222 1.085985 0.400146 9 1 0 0.903266 2.161984 -0.012739 10 1 0 -0.895129 1.184595 1.473345 11 6 0 -1.960367 1.977256 -0.304748 12 1 0 -2.984105 1.590633 -0.211785 13 1 0 -1.959540 2.986378 0.108542 14 1 0 -1.742035 2.037003 -1.373126 15 6 0 1.456139 -0.627308 1.364071 16 1 0 1.188562 0.225350 1.982203 17 1 0 0.995520 -1.520573 1.782614 18 1 0 2.539466 -0.739262 1.391811 19 8 0 1.699155 0.619068 -0.736386 20 8 0 1.786817 1.776315 0.081290 21 8 0 -1.148914 -1.321370 0.387153 22 8 0 -2.547029 -1.242736 0.128981 23 1 0 -2.653849 -1.924995 -0.542851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088004 0.000000 3 H 1.090364 1.772192 0.000000 4 H 1.088853 1.773337 1.768549 0.000000 5 C 1.522967 2.153792 2.161911 2.150571 0.000000 6 C 2.517175 2.752324 2.753869 3.468372 1.555812 7 H 2.625722 2.934744 2.405058 3.641928 2.148240 8 C 3.875310 4.187533 4.108031 4.702700 2.576809 9 H 3.957008 4.734904 4.144330 4.374830 2.615331 10 H 4.363386 4.595645 4.813261 5.074540 2.948543 11 C 4.981816 5.324499 4.942581 5.865792 3.840399 12 H 5.494227 5.644928 5.444529 6.465807 4.484415 13 H 5.818068 6.235162 5.828542 6.613563 4.543626 14 H 4.864521 5.316423 4.595027 5.743790 3.927128 15 C 2.508884 2.794447 3.456826 2.706552 1.519965 16 H 3.467569 3.785280 4.306782 3.719729 2.174989 17 H 2.736797 2.578441 3.757740 3.017324 2.145608 18 H 2.742685 3.161460 3.713418 2.487895 2.142610 19 O 2.305861 3.273847 2.497702 2.578678 1.434692 20 O 3.600233 4.465179 3.902850 3.793952 2.364872 21 O 2.875800 2.530832 3.299020 3.845147 2.370666 22 O 4.095362 3.702146 4.260514 5.133342 3.646671 23 H 4.069605 3.554775 4.089239 5.121778 3.973634 6 7 8 9 10 6 C 0.000000 7 H 1.095792 0.000000 8 C 1.486837 2.122141 0.000000 9 H 2.745400 3.134425 2.230336 0.000000 10 H 2.200573 3.079958 1.083431 2.529419 0.000000 11 C 2.594121 2.659680 1.483790 2.884405 2.219157 12 H 3.033718 3.045626 2.130997 3.934173 2.714471 13 H 3.491408 3.663516 2.146006 2.981609 2.498416 14 H 2.783041 2.429182 2.142510 2.977229 3.089700 15 C 2.567510 3.475796 3.150832 3.159339 2.970420 16 H 2.810563 3.819769 2.839132 2.794949 2.349650 17 H 2.842815 3.775544 3.565436 4.097930 3.314835 18 H 3.499534 4.277075 4.109359 3.614850 3.937552 19 O 2.414255 2.632469 2.971327 1.880876 3.454424 20 O 3.036759 3.480914 2.894701 0.968629 3.079088 21 O 1.437195 2.064562 2.411614 4.062648 2.743005 22 O 2.316112 2.522915 2.805451 4.849406 3.229245 23 H 2.778319 2.688936 3.559483 5.444033 4.102157 11 12 13 14 15 11 C 0.000000 12 H 1.098252 0.000000 13 H 1.090475 1.760808 0.000000 14 H 1.092095 1.758037 1.773122 0.000000 15 C 4.608820 5.207528 5.128542 4.981878 0.000000 16 H 4.267912 4.908027 4.587420 4.809232 1.086605 17 H 5.032808 5.430897 5.643359 5.487189 1.088701 18 H 5.523249 6.205624 5.980654 5.803772 1.089450 19 O 3.927224 4.811659 4.438931 3.775946 2.454472 20 O 3.772372 4.783520 3.937027 3.825712 2.744500 21 O 3.466715 3.493768 4.392201 3.837843 2.867470 22 O 3.301612 2.887064 4.269774 3.696082 4.234330 23 H 3.970538 3.546593 5.002796 4.149481 4.712997 16 17 18 19 20 16 H 0.000000 17 H 1.767865 0.000000 18 H 1.761812 1.773963 0.000000 19 O 2.794002 3.379131 2.660903 0.000000 20 O 2.525247 3.793432 2.934634 1.419683 0.000000 21 O 3.224952 2.566240 3.866825 3.624794 4.278752 22 O 4.420899 3.919356 5.265041 4.716487 5.281966 23 H 5.075825 4.346175 5.667398 5.045628 5.814530 21 22 23 21 O 0.000000 22 O 1.423925 0.000000 23 H 1.869252 0.963455 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 1.396742 -1.648194 -0.928760 2 1 0 0.843294 -2.529201 -0.610523 3 1 0 1.177433 -1.453927 -1.979026 4 1 0 2.463502 -1.842171 -0.828783 5 6 0 1.009246 -0.450577 -0.071446 6 6 0 -0.512024 -0.164479 -0.227780 7 1 0 -0.724871 -0.147045 -1.302560 8 6 0 -0.999926 1.093273 0.397274 9 1 0 0.923512 2.161333 0.031173 10 1 0 -0.905263 1.174775 1.473480 11 6 0 -1.936343 2.002129 -0.308939 12 1 0 -2.964158 1.621684 -0.238121 13 1 0 -1.934926 3.004833 0.119685 14 1 0 -1.700581 2.076465 -1.372688 15 6 0 1.434496 -0.652512 1.373779 16 1 0 1.163170 0.192618 2.000554 17 1 0 0.960917 -1.548609 1.771276 18 1 0 2.516420 -0.772841 1.416958 19 8 0 1.719840 0.623756 -0.703273 20 8 0 1.802684 1.767792 0.133278 21 8 0 -1.159518 -1.312492 0.345236 22 8 0 -2.552744 -1.219668 0.066186 23 1 0 -2.653689 -1.890854 -0.617601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6001576 1.1050200 0.7911874 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 612.7506125183 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 = 612.7350569320 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000516 0.000549 0.000718 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.152223494 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 0.000117334 -0.000077019 -0.000147808 2 1 0.000131458 0.000146660 -0.000096358 3 1 0.000029489 -0.000060942 0.000174190 4 1 -0.000156795 -0.000003867 -0.000031272 5 6 -0.000030903 0.000021122 -0.000072911 6 6 -0.000119421 -0.000112987 0.000065057 7 1 0.000004349 -0.000093996 0.000253526 8 6 -0.000171433 -0.000081678 0.000053577 9 1 0.000503554 -0.000121563 0.000174400 10 1 0.000009005 0.000006959 -0.000178304 11 6 -0.000071617 0.000156072 -0.000049595 12 1 0.000222396 0.000030182 -0.000048318 13 1 -0.000009653 -0.000180467 -0.000066813 14 1 -0.000022304 -0.000014261 0.000182131 15 6 0.000095225 0.000139948 -0.000038679 16 1 0.000048396 -0.000119355 -0.000048698 17 1 0.000085687 0.000162311 -0.000109359 18 1 -0.000174624 0.000012948 -0.000005885 19 8 0.000047205 0.000013142 0.000409547 20 8 -0.000524205 -0.000074703 -0.000308454 21 8 0.000175093 0.000220329 -0.000073044 22 8 -0.000289789 -0.000500171 -0.000581538 23 1 0.000101553 0.000531336 0.000544608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581538 RMS 0.000201577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767178 RMS 0.000134329 Search for a local minimum. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.42D-06 DEPred=-7.19D-06 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 1.2261D+00 1.5502D-01 Trust test= 6.15D-01 RLast= 5.17D-02 DXMaxT set to 7.29D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00320 0.00405 0.00452 0.00586 Eigenvalues --- 0.00805 0.00862 0.00994 0.01056 0.01871 Eigenvalues --- 0.04486 0.04812 0.05530 0.05606 0.05624 Eigenvalues --- 0.05695 0.05818 0.06861 0.07070 0.07371 Eigenvalues --- 0.07865 0.08262 0.15113 0.15358 0.15947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16017 0.16052 0.16135 0.16489 0.16820 Eigenvalues --- 0.17721 0.18863 0.21986 0.22494 0.23398 Eigenvalues --- 0.25456 0.28662 0.29649 0.30387 0.32934 Eigenvalues --- 0.33223 0.33284 0.33923 0.33955 0.34080 Eigenvalues --- 0.34193 0.34262 0.34326 0.34421 0.34575 Eigenvalues --- 0.34839 0.35112 0.36809 0.37587 0.40181 Eigenvalues --- 0.42740 0.52813 0.61789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.06050146D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78056 0.41154 -0.20474 0.01264 Iteration 1 RMS(Cart)= 0.00987352 RMS(Int)= 0.00003850 Iteration 2 RMS(Cart)= 0.00005019 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05603 -0.00021 0.00002 -0.00022 -0.00021 2.05582 R2 2.06049 -0.00018 0.00003 -0.00017 -0.00014 2.06035 R3 2.05763 -0.00016 0.00002 -0.00013 -0.00011 2.05752 R4 2.87799 0.00008 -0.00005 0.00006 0.00001 2.87800 R5 2.94006 0.00015 -0.00009 0.00099 0.00090 2.94096 R6 2.87232 -0.00020 0.00001 -0.00022 -0.00021 2.87211 R7 2.71118 -0.00025 0.00009 -0.00075 -0.00066 2.71052 R8 2.07075 -0.00025 0.00002 -0.00004 -0.00001 2.07073 R9 2.80971 -0.00010 -0.00007 0.00032 0.00025 2.80997 R10 2.71591 -0.00024 0.00021 -0.00175 -0.00154 2.71436 R11 2.04739 -0.00017 -0.00002 -0.00009 -0.00011 2.04728 R12 2.80396 -0.00009 0.00005 -0.00012 -0.00006 2.80389 R13 1.83044 -0.00052 -0.00007 0.00011 0.00003 1.83048 R14 2.07540 -0.00022 0.00003 -0.00015 -0.00012 2.07527 R15 2.06070 -0.00019 0.00004 -0.00031 -0.00027 2.06043 R16 2.06376 -0.00018 0.00004 -0.00012 -0.00008 2.06368 R17 2.05339 -0.00013 0.00000 -0.00008 -0.00008 2.05331 R18 2.05735 -0.00021 0.00006 -0.00034 -0.00027 2.05707 R19 2.05876 -0.00018 0.00003 -0.00019 -0.00016 2.05861 R20 2.68281 -0.00024 0.00006 -0.00024 -0.00018 2.68263 R21 2.69083 0.00019 0.00007 -0.00062 -0.00055 2.69028 R22 1.82067 -0.00077 0.00007 -0.00044 -0.00037 1.82029 A1 1.90043 -0.00004 0.00003 -0.00011 -0.00008 1.90035 A2 1.90419 -0.00004 0.00002 -0.00009 -0.00006 1.90412 A3 1.92057 0.00005 0.00001 0.00000 0.00000 1.92057 A4 1.89361 -0.00002 0.00003 -0.00018 -0.00014 1.89346 A5 1.92937 0.00002 -0.00003 0.00008 0.00004 1.92942 A6 1.91524 0.00004 -0.00005 0.00029 0.00024 1.91548 A7 1.91434 -0.00003 -0.00015 0.00062 0.00047 1.91481 A8 1.93862 0.00006 -0.00009 0.00043 0.00034 1.93896 A9 1.78741 -0.00002 -0.00007 0.00033 0.00025 1.78766 A10 1.97527 0.00004 0.00010 -0.00018 -0.00008 1.97519 A11 1.87795 0.00008 0.00021 -0.00066 -0.00044 1.87750 A12 1.96022 -0.00014 -0.00001 -0.00050 -0.00051 1.95971 A13 1.86650 -0.00007 0.00000 -0.00061 -0.00060 1.86589 A14 2.01992 0.00007 0.00015 -0.00043 -0.00028 2.01964 A15 1.82717 0.00016 -0.00013 0.00090 0.00077 1.82794 A16 1.91254 0.00000 -0.00001 -0.00057 -0.00058 1.91196 A17 1.89258 -0.00004 0.00001 0.00040 0.00042 1.89300 A18 1.93935 -0.00012 -0.00003 0.00038 0.00034 1.93969 A19 2.04042 0.00001 0.00008 -0.00038 -0.00030 2.04012 A20 2.12369 -0.00003 0.00004 -0.00048 -0.00043 2.12326 A21 2.07355 0.00003 -0.00004 0.00061 0.00057 2.07413 A22 1.92596 -0.00004 0.00008 -0.00049 -0.00041 1.92555 A23 1.95554 0.00002 -0.00005 0.00036 0.00031 1.95585 A24 1.94878 -0.00002 0.00005 -0.00007 -0.00002 1.94877 A25 1.86962 0.00003 -0.00005 0.00026 0.00022 1.86984 A26 1.86338 0.00000 -0.00005 0.00007 0.00002 1.86340 A27 1.89652 0.00001 0.00001 -0.00013 -0.00012 1.89640 A28 1.95548 0.00006 -0.00009 0.00041 0.00032 1.95580 A29 1.91220 -0.00005 0.00006 -0.00048 -0.00042 1.91178 A30 1.90731 -0.00001 0.00001 -0.00003 -0.00003 1.90729 A31 1.89753 0.00000 0.00004 -0.00004 0.00000 1.89753 A32 1.88706 -0.00002 0.00000 0.00004 0.00004 1.88710 A33 1.90351 0.00001 -0.00002 0.00010 0.00008 1.90359 A34 1.95286 0.00002 -0.00010 -0.00015 -0.00025 1.95261 A35 1.78475 0.00027 0.00007 0.00042 0.00049 1.78524 A36 1.88663 -0.00004 -0.00001 0.00030 0.00030 1.88692 A37 1.76826 -0.00003 -0.00002 0.00042 0.00040 1.76866 D1 -1.05730 0.00000 -0.00056 0.00175 0.00119 -1.05611 D2 1.13933 0.00007 -0.00061 0.00228 0.00167 1.14101 D3 -3.04783 -0.00008 -0.00071 0.00209 0.00138 -3.04645 D4 1.04250 -0.00001 -0.00055 0.00167 0.00112 1.04361 D5 -3.04405 0.00007 -0.00060 0.00220 0.00160 -3.04246 D6 -0.94803 -0.00008 -0.00070 0.00201 0.00131 -0.94672 D7 3.13041 0.00000 -0.00056 0.00168 0.00112 3.13152 D8 -0.95614 0.00007 -0.00061 0.00221 0.00160 -0.95455 D9 1.13988 -0.00008 -0.00071 0.00202 0.00131 1.14119 D10 -0.85897 0.00006 0.00270 0.00229 0.00499 -0.85398 D11 -2.99514 0.00007 0.00261 0.00379 0.00639 -2.98875 D12 1.14707 0.00006 0.00265 0.00290 0.00556 1.15263 D13 -3.03452 -0.00002 0.00286 0.00139 0.00425 -3.03028 D14 1.11249 -0.00002 0.00277 0.00288 0.00565 1.11814 D15 -1.02848 -0.00002 0.00281 0.00200 0.00481 -1.02367 D16 1.07253 0.00007 0.00265 0.00263 0.00528 1.07782 D17 -1.06364 0.00008 0.00256 0.00413 0.00668 -1.05695 D18 3.07858 0.00007 0.00261 0.00324 0.00585 3.08442 D19 -3.13913 -0.00003 -0.00086 0.00383 0.00298 -3.13615 D20 -1.03162 -0.00003 -0.00082 0.00373 0.00290 -1.02872 D21 1.05300 -0.00005 -0.00081 0.00354 0.00274 1.05573 D22 -0.97682 0.00001 -0.00105 0.00485 0.00380 -0.97302 D23 1.13069 0.00001 -0.00102 0.00474 0.00372 1.13441 D24 -3.06788 -0.00001 -0.00100 0.00456 0.00356 -3.06432 D25 1.15396 0.00004 -0.00070 0.00346 0.00276 1.15672 D26 -3.02171 0.00004 -0.00067 0.00336 0.00268 -3.01903 D27 -0.93709 0.00002 -0.00065 0.00317 0.00252 -0.93457 D28 -2.85957 0.00009 0.00150 0.00450 0.00600 -2.85358 D29 1.40652 0.00010 0.00161 0.00392 0.00553 1.41206 D30 -0.77864 0.00008 0.00134 0.00496 0.00631 -0.77233 D31 -1.09507 -0.00009 0.00218 -0.01610 -0.01392 -1.10898 D32 2.37006 -0.00011 0.00190 -0.01538 -0.01348 2.35658 D33 3.07656 -0.00004 0.00208 -0.01455 -0.01247 3.06409 D34 0.25850 -0.00007 0.00180 -0.01384 -0.01204 0.24646 D35 0.98540 0.00008 0.00208 -0.01492 -0.01283 0.97256 D36 -1.83266 0.00006 0.00180 -0.01420 -0.01240 -1.84507 D37 -2.99518 0.00005 0.00016 -0.00366 -0.00350 -2.99868 D38 -1.00747 0.00003 0.00010 -0.00374 -0.00364 -1.01111 D39 1.09554 -0.00007 0.00008 -0.00396 -0.00387 1.09166 D40 1.39258 -0.00003 0.00090 -0.00745 -0.00655 1.38603 D41 -2.80893 -0.00001 0.00086 -0.00722 -0.00635 -2.81528 D42 -0.67689 0.00000 0.00087 -0.00717 -0.00630 -0.68319 D43 -1.41955 -0.00005 0.00059 -0.00654 -0.00595 -1.42550 D44 0.66212 -0.00003 0.00056 -0.00631 -0.00575 0.65637 D45 2.79416 -0.00002 0.00057 -0.00626 -0.00569 2.78847 D46 -1.37315 0.00008 0.00306 0.00635 0.00942 -1.36373 D47 1.85324 0.00002 0.00145 -0.00412 -0.00267 1.85057 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.042168 0.001800 NO RMS Displacement 0.009870 0.001200 NO Predicted change in Energy=-4.723615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389284 -1.655360 -0.926473 2 1 0 0.849675 -2.537174 -0.587740 3 1 0 1.150547 -1.476827 -1.975215 4 1 0 2.459293 -1.838287 -0.842260 5 6 0 1.004872 -0.450381 -0.078124 6 6 0 -0.522155 -0.180832 -0.210644 7 1 0 -0.754733 -0.184853 -1.281454 8 6 0 -1.009327 1.084641 0.399536 9 1 0 0.898333 2.156729 0.007905 10 1 0 -0.906738 1.181987 1.473638 11 6 0 -1.954235 1.979474 -0.313174 12 1 0 -2.979054 1.592810 -0.234099 13 1 0 -1.957924 2.986863 0.103931 14 1 0 -1.722994 2.043352 -1.378549 15 6 0 1.458006 -0.628141 1.361677 16 1 0 1.186638 0.221159 1.982698 17 1 0 1.003227 -1.525095 1.778335 18 1 0 2.541921 -0.733969 1.387166 19 8 0 1.692726 0.622490 -0.736264 20 8 0 1.785216 1.775323 0.086929 21 8 0 -1.148578 -1.322673 0.395145 22 8 0 -2.547862 -1.244547 0.144880 23 1 0 -2.658436 -1.926100 -0.526779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087894 0.000000 3 H 1.090288 1.771989 0.000000 4 H 1.088794 1.773159 1.768348 0.000000 5 C 1.522972 2.153718 2.161890 2.150704 0.000000 6 C 2.517984 2.752538 2.755221 3.469168 1.556288 7 H 2.623969 2.930661 2.404286 3.640975 2.148190 8 C 3.875467 4.189050 4.106777 4.702860 2.577101 9 H 3.955517 4.731795 4.147180 4.372588 2.610703 10 H 4.368385 4.600698 4.816254 5.080906 2.954123 11 C 4.976674 5.323289 4.934376 5.859562 3.836113 12 H 5.487474 5.642783 5.432104 6.458940 4.480026 13 H 5.815133 6.235063 5.823227 6.609778 4.541581 14 H 4.855010 5.312741 4.583111 5.731165 3.918044 15 C 2.509090 2.795479 3.456826 2.706357 1.519853 16 H 3.467804 3.785380 4.306917 3.720398 2.175084 17 H 2.735323 2.578021 3.756749 3.014255 2.145099 18 H 2.744168 3.164728 3.713942 2.489315 2.142432 19 O 2.305832 3.273572 2.497217 2.579591 1.434345 20 O 3.599074 4.464084 3.902784 3.791563 2.364305 21 O 2.880643 2.536551 3.305805 3.848866 2.371124 22 O 4.100937 3.708217 4.269307 5.137954 3.647239 23 H 4.076407 3.561456 4.099775 5.128195 3.974779 6 7 8 9 10 6 C 0.000000 7 H 1.095784 0.000000 8 C 1.486970 2.121830 0.000000 9 H 2.744037 3.142941 2.223041 0.000000 10 H 2.200451 3.079268 1.083373 2.521265 0.000000 11 C 2.593895 2.657195 1.483757 2.876048 2.219445 12 H 3.030299 3.033916 2.130623 3.925646 2.716549 13 H 3.492089 3.664253 2.146082 2.975995 2.497733 14 H 2.784423 2.431431 2.142436 2.967569 3.089206 15 C 2.567745 3.475465 3.153897 3.146654 2.980120 16 H 2.809327 3.819484 2.841525 2.780172 2.358931 17 H 2.844269 3.774782 3.572419 4.086716 3.327025 18 H 3.499646 4.276797 4.110245 3.599982 3.946088 19 O 2.413981 2.634216 2.967274 1.881152 3.457444 20 O 3.039581 3.487994 2.895554 0.968647 3.085713 21 O 1.436379 2.064154 2.411342 4.055371 2.737691 22 O 2.315464 2.524419 2.803044 4.843934 3.216668 23 H 2.776616 2.688040 3.555585 5.441138 4.090271 11 12 13 14 15 11 C 0.000000 12 H 1.098188 0.000000 13 H 1.090332 1.760783 0.000000 14 H 1.092051 1.757964 1.772894 0.000000 15 C 4.609574 5.212162 5.130181 4.976391 0.000000 16 H 4.269401 4.914123 4.589897 4.804615 1.086563 17 H 5.040138 5.443325 5.650646 5.489263 1.088556 18 H 5.519905 6.206736 5.978284 5.792425 1.089367 19 O 3.914171 4.797835 4.429834 3.754800 2.453676 20 O 3.766332 4.778560 3.934363 3.811431 2.740198 21 O 3.472027 3.499519 4.394536 3.847865 2.865457 22 O 3.310064 2.894848 4.272533 3.716385 4.231730 23 H 3.974297 3.545587 5.002572 4.166186 4.711270 16 17 18 19 20 16 H 0.000000 17 H 1.767713 0.000000 18 H 1.761738 1.773830 0.000000 19 O 2.794628 3.377978 2.658960 0.000000 20 O 2.523422 3.790134 2.925707 1.419586 0.000000 21 O 3.218226 2.566019 3.866583 3.624467 4.277818 22 O 4.412750 3.918815 5.264016 4.716443 5.281907 23 H 5.068806 4.345357 5.668163 5.046960 5.815773 21 22 23 21 O 0.000000 22 O 1.423633 0.000000 23 H 1.869155 0.963258 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 1.395784 -1.645120 -0.937384 2 1 0 0.842377 -2.527809 -0.624150 3 1 0 1.177029 -1.445460 -1.986675 4 1 0 2.462458 -1.839556 -0.838016 5 6 0 1.007538 -0.452099 -0.074013 6 6 0 -0.514438 -0.165906 -0.228004 7 1 0 -0.728302 -0.148421 -1.302574 8 6 0 -1.000715 1.092859 0.396597 9 1 0 0.923124 2.153917 0.057615 10 1 0 -0.916028 1.169838 1.473907 11 6 0 -1.924888 2.009224 -0.315944 12 1 0 -2.954391 1.630815 -0.261666 13 1 0 -1.926740 3.008911 0.119308 14 1 0 -1.674503 2.090149 -1.375819 15 6 0 1.433824 -0.660053 1.369936 16 1 0 1.159350 0.180406 2.001530 17 1 0 0.963732 -1.560080 1.762262 18 1 0 2.516125 -0.776476 1.412244 19 8 0 1.716471 0.625983 -0.700511 20 8 0 1.805002 1.762854 0.145014 21 8 0 -1.161662 -1.312573 0.345966 22 8 0 -2.555595 -1.216835 0.072992 23 1 0 -2.660586 -1.885089 -0.612778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5990739 1.1056666 0.7916806 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 612.8146279258 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 = 612.7990655595 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001093 0.000197 0.000869 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.152229456 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 0.000031482 -0.000048872 -0.000099283 2 1 0.000061082 0.000058438 -0.000065083 3 1 0.000012710 -0.000034461 0.000132535 4 1 -0.000124175 0.000003059 0.000001632 5 6 -0.000028664 -0.000007887 -0.000034521 6 6 0.000025817 0.000014051 -0.000084644 7 1 -0.000002644 -0.000067449 0.000209794 8 6 -0.000094906 -0.000074868 0.000073048 9 1 0.000338833 -0.000080637 0.000062344 10 1 0.000010737 0.000007543 -0.000104133 11 6 -0.000062951 0.000133057 -0.000044653 12 1 0.000162218 0.000019191 -0.000040968 13 1 -0.000002930 -0.000135591 -0.000041380 14 1 -0.000007534 -0.000018654 0.000139536 15 6 0.000025516 0.000030038 -0.000024028 16 1 0.000017658 -0.000118495 -0.000031983 17 1 0.000058677 0.000091279 -0.000039253 18 1 -0.000128741 0.000012440 -0.000006442 19 8 0.000058767 0.000178800 0.000312413 20 8 -0.000366840 -0.000029235 -0.000291438 21 8 0.000356630 0.000014526 0.000072825 22 8 -0.000432085 -0.000316003 -0.000502334 23 1 0.000091341 0.000369729 0.000406017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502334 RMS 0.000159177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555303 RMS 0.000097630 Search for a local minimum. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.96D-06 DEPred=-4.72D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 1.2261D+00 1.2904D-01 Trust test= 1.26D+00 RLast= 4.30D-02 DXMaxT set to 7.29D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00110 0.00320 0.00413 0.00459 0.00571 Eigenvalues --- 0.00808 0.00865 0.01041 0.01066 0.02208 Eigenvalues --- 0.04565 0.04925 0.05530 0.05602 0.05624 Eigenvalues --- 0.05696 0.05812 0.06916 0.07069 0.07372 Eigenvalues --- 0.07967 0.08290 0.15201 0.15567 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16013 Eigenvalues --- 0.16055 0.16086 0.16159 0.16477 0.16756 Eigenvalues --- 0.17863 0.18702 0.21981 0.23042 0.24452 Eigenvalues --- 0.28133 0.29012 0.29587 0.30893 0.33042 Eigenvalues --- 0.33235 0.33414 0.33932 0.33969 0.34095 Eigenvalues --- 0.34200 0.34284 0.34377 0.34461 0.34735 Eigenvalues --- 0.35004 0.35426 0.36951 0.37686 0.40507 Eigenvalues --- 0.44479 0.52659 0.57713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.64873180D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66487 -0.40173 -0.31050 -0.01007 0.05742 Iteration 1 RMS(Cart)= 0.01381749 RMS(Int)= 0.00008627 Iteration 2 RMS(Cart)= 0.00010696 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05582 -0.00010 -0.00018 0.00002 -0.00016 2.05566 R2 2.06035 -0.00014 -0.00013 -0.00015 -0.00028 2.06006 R3 2.05752 -0.00012 -0.00012 -0.00012 -0.00024 2.05728 R4 2.87800 0.00003 -0.00021 0.00007 -0.00015 2.87785 R5 2.94096 -0.00006 0.00065 -0.00015 0.00050 2.94146 R6 2.87211 -0.00011 -0.00023 -0.00007 -0.00031 2.87180 R7 2.71052 0.00003 -0.00047 0.00024 -0.00024 2.71028 R8 2.07073 -0.00020 0.00000 -0.00023 -0.00023 2.07050 R9 2.80997 -0.00007 0.00013 0.00012 0.00025 2.81022 R10 2.71436 -0.00007 -0.00147 -0.00037 -0.00184 2.71252 R11 2.04728 -0.00010 -0.00011 -0.00007 -0.00018 2.04710 R12 2.80389 -0.00006 -0.00019 0.00020 0.00001 2.80391 R13 1.83048 -0.00035 0.00014 -0.00031 -0.00017 1.83030 R14 2.07527 -0.00016 -0.00011 -0.00014 -0.00025 2.07502 R15 2.06043 -0.00014 -0.00026 -0.00020 -0.00046 2.05996 R16 2.06368 -0.00014 -0.00009 -0.00008 -0.00016 2.06351 R17 2.05331 -0.00012 -0.00014 -0.00008 -0.00023 2.05308 R18 2.05707 -0.00011 -0.00024 -0.00003 -0.00027 2.05680 R19 2.05861 -0.00013 -0.00016 -0.00012 -0.00029 2.05832 R20 2.68263 -0.00022 -0.00002 -0.00028 -0.00030 2.68233 R21 2.69028 0.00036 -0.00065 0.00117 0.00052 2.69080 R22 1.82029 -0.00056 -0.00028 -0.00044 -0.00073 1.81957 A1 1.90035 -0.00003 -0.00002 -0.00019 -0.00021 1.90014 A2 1.90412 -0.00003 0.00002 -0.00009 -0.00007 1.90405 A3 1.92057 0.00005 0.00004 0.00009 0.00013 1.92070 A4 1.89346 0.00001 -0.00009 0.00013 0.00005 1.89351 A5 1.92942 0.00000 -0.00006 -0.00002 -0.00008 1.92934 A6 1.91548 0.00000 0.00010 0.00008 0.00018 1.91566 A7 1.91481 -0.00002 0.00027 -0.00048 -0.00020 1.91461 A8 1.93896 0.00001 0.00009 0.00005 0.00014 1.93910 A9 1.78766 -0.00001 0.00039 0.00010 0.00050 1.78816 A10 1.97519 0.00001 -0.00012 -0.00031 -0.00043 1.97476 A11 1.87750 0.00002 -0.00069 0.00025 -0.00044 1.87706 A12 1.95971 -0.00001 0.00008 0.00042 0.00050 1.96021 A13 1.86589 -0.00003 -0.00052 -0.00020 -0.00072 1.86517 A14 2.01964 0.00001 -0.00043 0.00000 -0.00044 2.01920 A15 1.82794 0.00008 0.00072 -0.00028 0.00044 1.82838 A16 1.91196 0.00002 -0.00052 0.00024 -0.00029 1.91167 A17 1.89300 -0.00003 0.00050 0.00012 0.00062 1.89362 A18 1.93969 -0.00006 0.00033 0.00011 0.00044 1.94013 A19 2.04012 0.00000 -0.00034 0.00008 -0.00025 2.03987 A20 2.12326 -0.00002 -0.00049 -0.00014 -0.00063 2.12263 A21 2.07413 0.00002 0.00047 0.00063 0.00110 2.07522 A22 1.92555 -0.00002 -0.00043 -0.00004 -0.00047 1.92508 A23 1.95585 0.00001 0.00023 0.00012 0.00036 1.95621 A24 1.94877 -0.00004 -0.00003 -0.00012 -0.00015 1.94862 A25 1.86984 0.00002 0.00023 0.00021 0.00043 1.87027 A26 1.86340 0.00001 0.00010 -0.00018 -0.00008 1.86332 A27 1.89640 0.00002 -0.00010 0.00001 -0.00009 1.89631 A28 1.95580 0.00005 0.00031 0.00014 0.00044 1.95624 A29 1.91178 0.00000 -0.00043 0.00011 -0.00032 1.91146 A30 1.90729 -0.00001 -0.00006 -0.00003 -0.00009 1.90720 A31 1.89753 -0.00003 0.00004 -0.00031 -0.00027 1.89727 A32 1.88710 -0.00001 0.00004 0.00016 0.00020 1.88731 A33 1.90359 0.00000 0.00010 -0.00008 0.00002 1.90362 A34 1.95261 0.00030 0.00023 0.00038 0.00061 1.95322 A35 1.78524 0.00012 0.00036 -0.00014 0.00023 1.78546 A36 1.88692 -0.00010 0.00035 -0.00071 -0.00036 1.88656 A37 1.76866 -0.00006 0.00048 -0.00066 -0.00018 1.76848 D1 -1.05611 0.00001 0.00127 0.00240 0.00367 -1.05244 D2 1.14101 0.00001 0.00138 0.00168 0.00306 1.14406 D3 -3.04645 0.00000 0.00175 0.00226 0.00400 -3.04244 D4 1.04361 0.00000 0.00123 0.00221 0.00344 1.04705 D5 -3.04246 0.00000 0.00134 0.00149 0.00283 -3.03963 D6 -0.94672 -0.00001 0.00171 0.00206 0.00377 -0.94295 D7 3.13152 0.00001 0.00115 0.00241 0.00356 3.13509 D8 -0.95455 0.00001 0.00126 0.00169 0.00295 -0.95159 D9 1.14119 0.00000 0.00163 0.00227 0.00390 1.14509 D10 -0.85398 0.00003 0.00336 0.00180 0.00516 -0.84882 D11 -2.98875 0.00001 0.00473 0.00164 0.00637 -2.98238 D12 1.15263 0.00002 0.00404 0.00172 0.00575 1.15838 D13 -3.03028 0.00002 0.00312 0.00233 0.00545 -3.02483 D14 1.11814 0.00001 0.00449 0.00217 0.00666 1.12480 D15 -1.02367 0.00001 0.00380 0.00225 0.00604 -1.01763 D16 1.07782 0.00002 0.00361 0.00182 0.00542 1.08324 D17 -1.05695 0.00000 0.00497 0.00166 0.00663 -1.05032 D18 3.08442 0.00001 0.00428 0.00174 0.00602 3.09044 D19 -3.13615 0.00002 0.00324 0.00402 0.00727 -3.12889 D20 -1.02872 0.00001 0.00321 0.00380 0.00700 -1.02172 D21 1.05573 0.00000 0.00304 0.00375 0.00679 1.06252 D22 -0.97302 0.00000 0.00358 0.00319 0.00678 -0.96624 D23 1.13441 0.00000 0.00355 0.00297 0.00652 1.14093 D24 -3.06432 -0.00001 0.00338 0.00292 0.00630 -3.05802 D25 1.15672 0.00002 0.00265 0.00361 0.00626 1.16298 D26 -3.01903 0.00002 0.00261 0.00338 0.00599 -3.01303 D27 -0.93457 0.00001 0.00244 0.00334 0.00578 -0.92880 D28 -2.85358 -0.00003 0.00224 0.00082 0.00306 -2.85052 D29 1.41206 -0.00001 0.00202 0.00121 0.00323 1.41529 D30 -0.77233 -0.00003 0.00262 0.00114 0.00376 -0.76857 D31 -1.10898 -0.00005 -0.01327 -0.00706 -0.02033 -1.12931 D32 2.35658 -0.00007 -0.01213 -0.00914 -0.02127 2.33530 D33 3.06409 -0.00003 -0.01187 -0.00698 -0.01885 3.04524 D34 0.24646 -0.00005 -0.01073 -0.00906 -0.01979 0.22667 D35 0.97256 0.00003 -0.01237 -0.00735 -0.01972 0.95284 D36 -1.84507 0.00000 -0.01123 -0.00943 -0.02066 -1.86573 D37 -2.99868 0.00005 -0.00378 0.00264 -0.00114 -2.99983 D38 -1.01111 0.00004 -0.00381 0.00233 -0.00148 -1.01259 D39 1.09166 0.00001 -0.00393 0.00277 -0.00116 1.09050 D40 1.38603 -0.00003 -0.00628 -0.00402 -0.01031 1.37572 D41 -2.81528 0.00000 -0.00613 -0.00371 -0.00984 -2.82512 D42 -0.68319 0.00000 -0.00611 -0.00370 -0.00981 -0.69300 D43 -1.42550 -0.00005 -0.00497 -0.00605 -0.01102 -1.43652 D44 0.65637 -0.00002 -0.00482 -0.00573 -0.01055 0.64582 D45 2.78847 -0.00002 -0.00480 -0.00572 -0.01052 2.77795 D46 -1.36373 -0.00002 0.00422 0.00492 0.00914 -1.35459 D47 1.85057 0.00004 0.00038 0.00688 0.00727 1.85784 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.063152 0.001800 NO RMS Displacement 0.013813 0.001200 NO Predicted change in Energy=-3.583728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387703 -1.651467 -0.931329 2 1 0 0.849199 -2.534911 -0.595363 3 1 0 1.148249 -1.469881 -1.979226 4 1 0 2.457797 -1.833640 -0.848240 5 6 0 1.002345 -0.449646 -0.079075 6 6 0 -0.526204 -0.184687 -0.206317 7 1 0 -0.762223 -0.192550 -1.276228 8 6 0 -1.013679 1.082187 0.401033 9 1 0 0.888787 2.152647 0.024345 10 1 0 -0.924306 1.175798 1.476550 11 6 0 -1.942987 1.984592 -0.322573 12 1 0 -2.969320 1.598156 -0.267518 13 1 0 -1.953976 2.988194 0.102808 14 1 0 -1.690318 2.057282 -1.382412 15 6 0 1.459751 -0.629423 1.358951 16 1 0 1.181589 0.214140 1.984558 17 1 0 1.014081 -1.532364 1.772135 18 1 0 2.544489 -0.725375 1.381883 19 8 0 1.684100 0.627247 -0.736719 20 8 0 1.779224 1.777243 0.089858 21 8 0 -1.147171 -1.325130 0.405382 22 8 0 -2.547978 -1.249886 0.161260 23 1 0 -2.661452 -1.937936 -0.502697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087811 0.000000 3 H 1.090138 1.771665 0.000000 4 H 1.088665 1.772939 1.768153 0.000000 5 C 1.522895 2.153679 2.161652 2.150673 0.000000 6 C 2.517960 2.750753 2.756578 3.469203 1.556552 7 H 2.620987 2.923510 2.403265 3.639351 2.147783 8 C 3.874879 4.188856 4.105194 4.702539 2.577085 9 H 3.953924 4.728510 4.147810 4.371920 2.606822 10 H 4.374551 4.605161 4.820528 5.089203 2.962098 11 C 4.968400 5.319457 4.922766 5.849967 3.828810 12 H 5.475796 5.636560 5.412686 6.447329 4.472485 13 H 5.810568 6.232970 5.816622 6.604416 4.537803 14 H 4.840714 5.306301 4.566676 5.712396 3.903052 15 C 2.509012 2.796962 3.456418 2.705166 1.519691 16 H 3.467761 3.784674 4.306811 3.721136 2.175160 17 H 2.731757 2.576302 3.754279 3.006900 2.144620 18 H 2.747135 3.171424 3.714946 2.491830 2.142110 19 O 2.306136 3.273574 2.495777 2.582055 1.434220 20 O 3.598912 4.464208 3.901674 3.791961 2.364555 21 O 2.884246 2.539794 3.313045 3.850447 2.370989 22 O 4.104217 3.710064 4.276935 5.139809 3.647318 23 H 4.081843 3.562252 4.112547 5.131957 3.977168 6 7 8 9 10 6 C 0.000000 7 H 1.095663 0.000000 8 C 1.487103 2.121648 0.000000 9 H 2.741995 3.149171 2.215210 0.000000 10 H 2.200329 3.078382 1.083276 2.520007 0.000000 11 C 2.593561 2.653980 1.483763 2.857890 2.220068 12 H 3.025077 3.015859 2.130191 3.908660 2.720706 13 H 3.493031 3.665945 2.146150 2.964050 2.496430 14 H 2.786537 2.436059 2.142272 2.939361 3.088277 15 C 2.567464 3.474507 3.156750 3.138007 2.992722 16 H 2.806341 3.817922 2.842579 2.772359 2.370158 17 H 2.846574 3.773974 3.581565 4.080414 3.343480 18 H 3.499125 4.275956 4.109733 3.587098 3.956761 19 O 2.413712 2.635836 2.963016 1.881114 3.464571 20 O 3.041692 3.493599 2.894865 0.968555 3.097374 21 O 1.435404 2.063670 2.411019 4.047869 2.729782 22 O 2.314591 2.524530 2.801808 4.838112 3.201600 23 H 2.778670 2.692915 3.557109 5.441951 4.078043 11 12 13 14 15 11 C 0.000000 12 H 1.098054 0.000000 13 H 1.090086 1.760758 0.000000 14 H 1.091964 1.757735 1.772566 0.000000 15 C 4.608603 5.217680 5.130164 4.965521 0.000000 16 H 4.268527 4.921116 4.590002 4.793903 1.086443 17 H 5.049855 5.461486 5.659634 5.490948 1.088414 18 H 5.512398 6.206561 5.971835 5.772183 1.089214 19 O 3.894825 4.776728 4.417519 3.721373 2.453851 20 O 3.750727 4.765339 3.924710 3.779382 2.739471 21 O 3.481019 3.509789 4.398550 3.864185 2.861703 22 O 3.325951 2.910795 4.279904 3.749115 4.228632 23 H 3.991849 3.557251 5.013373 4.204613 4.707680 16 17 18 19 20 16 H 0.000000 17 H 1.767331 0.000000 18 H 1.761648 1.773605 0.000000 19 O 2.797950 3.377454 2.656752 0.000000 20 O 2.527913 3.790646 2.918571 1.419426 0.000000 21 O 3.207221 2.565536 3.865438 3.623847 4.276455 22 O 4.401983 3.919563 5.262913 4.715981 5.281410 23 H 5.058342 4.341531 5.667783 5.051609 5.820076 21 22 23 21 O 0.000000 22 O 1.423909 0.000000 23 H 1.869006 0.962874 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 1.390277 -1.643441 -0.947602 2 1 0 0.833404 -2.526522 -0.642000 3 1 0 1.174052 -1.435466 -1.995644 4 1 0 2.455973 -1.842244 -0.847787 5 6 0 1.004343 -0.455487 -0.076379 6 6 0 -0.517690 -0.166587 -0.227402 7 1 0 -0.732594 -0.147558 -1.301614 8 6 0 -0.999995 1.093221 0.398490 9 1 0 0.923770 2.145216 0.082915 10 1 0 -0.930652 1.161824 1.477366 11 6 0 -1.902595 2.024191 -0.322731 12 1 0 -2.934920 1.650922 -0.296312 13 1 0 -1.908494 3.018217 0.124667 14 1 0 -1.628067 2.116739 -1.375563 15 6 0 1.430771 -0.673290 1.365905 16 1 0 1.151663 0.160042 2.004665 17 1 0 0.964916 -1.578855 1.750062 18 1 0 2.513454 -0.784776 1.407800 19 8 0 1.713388 0.626088 -0.696407 20 8 0 1.807609 1.756131 0.157348 21 8 0 -1.165910 -1.311520 0.346465 22 8 0 -2.560478 -1.211465 0.076861 23 1 0 -2.670046 -1.883052 -0.604382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5956029 1.1079393 0.7925101 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 612.9004465448 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 = 612.8848765527 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001610 0.000391 0.001923 Ang= -0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.152233853 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 0.000037342 -0.000004424 -0.000076205 2 1 0.000014824 0.000007685 -0.000012250 3 1 0.000003770 -0.000001911 0.000041418 4 1 -0.000035091 -0.000015901 0.000006006 5 6 -0.000095133 -0.000011728 -0.000019496 6 6 0.000124479 0.000147881 -0.000154473 7 1 -0.000045100 -0.000031603 0.000125859 8 6 -0.000062309 -0.000097651 0.000060915 9 1 0.000125248 0.000007407 0.000013143 10 1 0.000028937 0.000020252 -0.000037847 11 6 -0.000035756 0.000054555 -0.000005789 12 1 0.000045163 0.000004665 -0.000041401 13 1 -0.000002262 -0.000048629 0.000000301 14 1 -0.000000254 -0.000015569 0.000037640 15 6 0.000044138 0.000026050 -0.000047233 16 1 -0.000012731 -0.000027131 0.000015146 17 1 0.000022209 0.000029745 0.000012641 18 1 -0.000031906 0.000001614 0.000003045 19 8 0.000082227 0.000127916 0.000170312 20 8 -0.000168652 -0.000126123 -0.000149515 21 8 0.000225937 -0.000138217 0.000138154 22 8 -0.000345431 -0.000032303 -0.000218804 23 1 0.000080352 0.000123419 0.000138431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345431 RMS 0.000091216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279949 RMS 0.000053830 Search for a local minimum. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.40D-06 DEPred=-3.58D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-02 DXNew= 1.2261D+00 1.9145D-01 Trust test= 1.23D+00 RLast= 6.38D-02 DXMaxT set to 7.29D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00097 0.00323 0.00418 0.00454 0.00551 Eigenvalues --- 0.00830 0.00866 0.01044 0.01056 0.02223 Eigenvalues --- 0.04616 0.04940 0.05529 0.05599 0.05620 Eigenvalues --- 0.05696 0.05812 0.06910 0.07068 0.07368 Eigenvalues --- 0.07948 0.08378 0.15192 0.15449 0.15986 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16035 Eigenvalues --- 0.16049 0.16143 0.16207 0.16466 0.16728 Eigenvalues --- 0.17892 0.18723 0.21968 0.23059 0.24338 Eigenvalues --- 0.27987 0.28723 0.29588 0.30974 0.33004 Eigenvalues --- 0.33231 0.33430 0.33928 0.33983 0.34071 Eigenvalues --- 0.34179 0.34264 0.34345 0.34453 0.34739 Eigenvalues --- 0.34844 0.35040 0.36653 0.37730 0.41465 Eigenvalues --- 0.43153 0.52402 0.53444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.25842505D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37207 -0.44226 0.01915 -0.06509 0.11613 Iteration 1 RMS(Cart)= 0.00509457 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05566 -0.00002 -0.00013 0.00009 -0.00004 2.05562 R2 2.06006 -0.00004 -0.00019 0.00005 -0.00014 2.05993 R3 2.05728 -0.00003 -0.00016 0.00006 -0.00010 2.05718 R4 2.87785 0.00004 0.00005 -0.00006 -0.00002 2.87784 R5 2.94146 -0.00002 0.00003 0.00006 0.00008 2.94154 R6 2.87180 -0.00001 -0.00016 0.00003 -0.00013 2.87167 R7 2.71028 0.00001 -0.00013 0.00010 -0.00003 2.71025 R8 2.07050 -0.00011 -0.00023 -0.00011 -0.00033 2.07017 R9 2.81022 -0.00006 0.00002 -0.00018 -0.00016 2.81006 R10 2.71252 0.00008 -0.00046 0.00015 -0.00030 2.71222 R11 2.04710 -0.00003 -0.00012 -0.00001 -0.00013 2.04696 R12 2.80391 0.00000 -0.00006 0.00011 0.00005 2.80395 R13 1.83030 -0.00011 -0.00027 0.00008 -0.00019 1.83012 R14 2.07502 -0.00005 -0.00021 0.00009 -0.00012 2.07490 R15 2.05996 -0.00004 -0.00022 0.00001 -0.00021 2.05975 R16 2.06351 -0.00004 -0.00017 0.00011 -0.00006 2.06345 R17 2.05308 -0.00001 -0.00013 0.00010 -0.00003 2.05305 R18 2.05680 -0.00003 -0.00018 0.00010 -0.00008 2.05672 R19 2.05832 -0.00003 -0.00018 0.00007 -0.00011 2.05821 R20 2.68233 -0.00018 -0.00044 0.00008 -0.00036 2.68197 R21 2.69080 0.00028 0.00022 0.00078 0.00100 2.69180 R22 1.81957 -0.00019 -0.00050 0.00010 -0.00039 1.81918 A1 1.90014 0.00000 -0.00013 0.00010 -0.00003 1.90011 A2 1.90405 -0.00002 -0.00009 -0.00003 -0.00012 1.90393 A3 1.92070 0.00001 0.00010 -0.00011 -0.00001 1.92069 A4 1.89351 0.00000 0.00002 0.00011 0.00013 1.89364 A5 1.92934 -0.00001 0.00000 -0.00014 -0.00014 1.92920 A6 1.91566 0.00002 0.00009 0.00008 0.00016 1.91583 A7 1.91461 -0.00001 -0.00002 0.00001 -0.00001 1.91459 A8 1.93910 0.00003 0.00009 0.00010 0.00020 1.93930 A9 1.78816 -0.00002 0.00005 -0.00016 -0.00011 1.78805 A10 1.97476 0.00000 -0.00009 0.00008 -0.00001 1.97474 A11 1.87706 0.00003 0.00001 0.00017 0.00018 1.87725 A12 1.96021 -0.00003 -0.00003 -0.00022 -0.00025 1.95996 A13 1.86517 0.00000 -0.00021 0.00045 0.00024 1.86541 A14 2.01920 0.00004 -0.00002 0.00030 0.00028 2.01949 A15 1.82838 0.00006 0.00028 0.00011 0.00038 1.82876 A16 1.91167 0.00000 -0.00003 -0.00011 -0.00014 1.91153 A17 1.89362 -0.00002 -0.00006 -0.00022 -0.00028 1.89333 A18 1.94013 -0.00008 0.00004 -0.00051 -0.00047 1.93966 A19 2.03987 0.00002 0.00002 0.00011 0.00012 2.03999 A20 2.12263 -0.00004 -0.00007 -0.00033 -0.00040 2.12223 A21 2.07522 0.00002 0.00032 0.00029 0.00062 2.07584 A22 1.92508 0.00002 -0.00013 0.00019 0.00006 1.92514 A23 1.95621 -0.00001 0.00012 -0.00009 0.00003 1.95624 A24 1.94862 -0.00003 -0.00013 -0.00007 -0.00020 1.94842 A25 1.87027 0.00001 0.00015 0.00011 0.00026 1.87054 A26 1.86332 -0.00001 -0.00004 -0.00021 -0.00025 1.86307 A27 1.89631 0.00002 0.00002 0.00007 0.00010 1.89640 A28 1.95624 0.00002 0.00020 -0.00006 0.00014 1.95638 A29 1.91146 0.00003 -0.00007 0.00016 0.00009 1.91156 A30 1.90720 0.00000 -0.00003 0.00003 0.00000 1.90720 A31 1.89727 -0.00003 -0.00013 -0.00018 -0.00030 1.89696 A32 1.88731 0.00000 0.00005 0.00007 0.00013 1.88743 A33 1.90362 -0.00001 -0.00003 -0.00003 -0.00006 1.90356 A34 1.95322 0.00009 0.00040 -0.00029 0.00011 1.95332 A35 1.78546 0.00009 0.00031 0.00012 0.00044 1.78590 A36 1.88656 -0.00019 -0.00015 -0.00100 -0.00115 1.88541 A37 1.76848 -0.00011 -0.00007 -0.00093 -0.00101 1.76747 D1 -1.05244 0.00001 0.00099 0.00121 0.00220 -1.05025 D2 1.14406 0.00002 0.00092 0.00140 0.00232 1.14638 D3 -3.04244 -0.00002 0.00096 0.00109 0.00205 -3.04039 D4 1.04705 0.00001 0.00090 0.00117 0.00207 1.04912 D5 -3.03963 0.00001 0.00083 0.00135 0.00219 -3.03744 D6 -0.94295 -0.00002 0.00087 0.00105 0.00192 -0.94103 D7 3.13509 0.00001 0.00098 0.00126 0.00224 3.13733 D8 -0.95159 0.00002 0.00091 0.00145 0.00236 -0.94923 D9 1.14509 -0.00001 0.00095 0.00115 0.00210 1.14718 D10 -0.84882 0.00002 0.00145 0.00194 0.00339 -0.84543 D11 -2.98238 -0.00001 0.00166 0.00155 0.00320 -2.97918 D12 1.15838 0.00002 0.00142 0.00193 0.00334 1.16172 D13 -3.02483 0.00000 0.00141 0.00174 0.00315 -3.02168 D14 1.12480 -0.00003 0.00162 0.00135 0.00296 1.12776 D15 -1.01763 0.00000 0.00138 0.00173 0.00311 -1.01452 D16 1.08324 0.00001 0.00151 0.00184 0.00335 1.08659 D17 -1.05032 -0.00002 0.00171 0.00145 0.00316 -1.04715 D18 3.09044 0.00002 0.00147 0.00183 0.00330 3.09375 D19 -3.12889 0.00000 0.00197 0.00116 0.00313 -3.12576 D20 -1.02172 -0.00001 0.00190 0.00100 0.00290 -1.01882 D21 1.06252 -0.00001 0.00180 0.00108 0.00288 1.06540 D22 -0.96624 0.00000 0.00194 0.00131 0.00325 -0.96299 D23 1.14093 0.00000 0.00187 0.00115 0.00302 1.14396 D24 -3.05802 0.00000 0.00177 0.00124 0.00301 -3.05501 D25 1.16298 0.00002 0.00187 0.00142 0.00329 1.16627 D26 -3.01303 0.00002 0.00179 0.00127 0.00306 -3.00997 D27 -0.92880 0.00002 0.00169 0.00135 0.00305 -0.92575 D28 -2.85052 -0.00002 0.00010 0.00076 0.00086 -2.84966 D29 1.41529 -0.00002 0.00010 0.00076 0.00086 1.41614 D30 -0.76857 -0.00002 0.00023 0.00068 0.00091 -0.76766 D31 -1.12931 -0.00001 -0.00448 -0.00166 -0.00614 -1.13545 D32 2.33530 -0.00002 -0.00546 -0.00197 -0.00743 2.32787 D33 3.04524 -0.00004 -0.00417 -0.00236 -0.00654 3.03870 D34 0.22667 -0.00005 -0.00515 -0.00268 -0.00783 0.21883 D35 0.95284 0.00004 -0.00410 -0.00169 -0.00579 0.94705 D36 -1.86573 0.00003 -0.00508 -0.00201 -0.00709 -1.87281 D37 -2.99983 0.00003 0.00103 0.00038 0.00141 -2.99842 D38 -1.01259 0.00005 0.00090 0.00084 0.00174 -1.01085 D39 1.09050 -0.00001 0.00085 0.00024 0.00109 1.09159 D40 1.37572 -0.00002 -0.00223 -0.00283 -0.00507 1.37065 D41 -2.82512 0.00000 -0.00204 -0.00263 -0.00467 -2.82980 D42 -0.69300 0.00000 -0.00202 -0.00266 -0.00467 -0.69767 D43 -1.43652 -0.00003 -0.00318 -0.00312 -0.00630 -1.44281 D44 0.64582 -0.00002 -0.00299 -0.00292 -0.00590 0.63992 D45 2.77795 -0.00002 -0.00296 -0.00294 -0.00590 2.77205 D46 -1.35459 -0.00005 0.00095 -0.00454 -0.00360 -1.35818 D47 1.85784 0.00001 0.00231 0.00126 0.00358 1.86142 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.024866 0.001800 NO RMS Displacement 0.005094 0.001200 NO Predicted change in Energy=-1.106560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386820 -1.649768 -0.933423 2 1 0 0.847932 -2.533728 -0.599505 3 1 0 1.147824 -1.465974 -1.980965 4 1 0 2.456752 -1.832514 -0.850187 5 6 0 1.001277 -0.449557 -0.079004 6 6 0 -0.527730 -0.185952 -0.204073 7 1 0 -0.765829 -0.195977 -1.273326 8 6 0 -1.015473 1.081436 0.401780 9 1 0 0.887962 2.154559 0.026633 10 1 0 -0.929937 1.174766 1.477562 11 6 0 -1.939510 1.985863 -0.326092 12 1 0 -2.965977 1.598712 -0.280677 13 1 0 -1.954249 2.987967 0.102412 14 1 0 -1.678471 2.061991 -1.383626 15 6 0 1.460577 -0.630581 1.358188 16 1 0 1.179574 0.210408 1.985960 17 1 0 1.018801 -1.536042 1.769924 18 1 0 2.545635 -0.722417 1.380001 19 8 0 1.681394 0.628810 -0.735895 20 8 0 1.777488 1.777291 0.092352 21 8 0 -1.147214 -1.325372 0.410652 22 8 0 -2.548507 -1.250714 0.166053 23 1 0 -2.661436 -1.942615 -0.493680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087790 0.000000 3 H 1.090066 1.771572 0.000000 4 H 1.088613 1.772807 1.768135 0.000000 5 C 1.522886 2.153649 2.161489 2.150744 0.000000 6 C 2.517978 2.749703 2.757406 3.469260 1.556596 7 H 2.619722 2.919476 2.403272 3.639001 2.147876 8 C 3.874694 4.188587 4.104464 4.702645 2.577280 9 H 3.955183 4.730083 4.148040 4.373404 2.608720 10 H 4.377009 4.607381 4.822034 5.092329 2.964947 11 C 4.964991 5.317076 4.917867 5.846520 3.826297 12 H 5.470425 5.632461 5.404317 6.442332 4.469360 13 H 5.808982 6.231695 5.813855 6.603136 4.537027 14 H 4.834858 5.302659 4.559748 5.705418 3.897558 15 C 2.509117 2.798190 3.456247 2.704428 1.519621 16 H 3.467853 3.784825 4.306711 3.721350 2.175183 17 H 2.730651 2.576581 3.753762 3.003428 2.144596 18 H 2.748593 3.175137 3.715219 2.492781 2.142007 19 O 2.306016 3.273364 2.494598 2.583091 1.434204 20 O 3.598551 4.464037 3.900499 3.792159 2.364470 21 O 2.886710 2.541879 3.317650 3.851685 2.371250 22 O 4.105471 3.710526 4.280057 5.140413 3.647310 23 H 4.082586 3.560376 4.116997 5.131770 3.977014 6 7 8 9 10 6 C 0.000000 7 H 1.095488 0.000000 8 C 1.487018 2.121340 0.000000 9 H 2.745068 3.154352 2.217068 0.000000 10 H 2.200278 3.077865 1.083206 2.523875 0.000000 11 C 2.593220 2.652396 1.483789 2.854377 2.220424 12 H 3.022572 3.007809 2.130209 3.905925 2.723342 13 H 3.493229 3.666400 2.146108 2.962848 2.495585 14 H 2.787256 2.437930 2.142132 2.929843 3.087696 15 C 2.567434 3.474281 3.158566 3.139734 2.998013 16 H 2.805037 3.817419 2.843685 2.775558 2.374551 17 H 2.848011 3.773864 3.586262 4.083713 3.351348 18 H 3.498952 4.275872 4.110024 3.585593 3.960862 19 O 2.413898 2.637803 2.961801 1.881195 3.466484 20 O 3.042404 3.496759 2.894925 0.968456 3.100322 21 O 1.435244 2.063194 2.410427 4.049608 2.726939 22 O 2.313925 2.522345 2.800837 4.839900 3.197308 23 H 2.778927 2.692939 3.557517 5.445712 4.074549 11 12 13 14 15 11 C 0.000000 12 H 1.097990 0.000000 13 H 1.089975 1.760789 0.000000 14 H 1.091932 1.757497 1.772510 0.000000 15 C 4.609031 5.220154 5.131461 4.961966 0.000000 16 H 4.269251 4.924492 4.591669 4.790709 1.086426 17 H 5.054572 5.469013 5.664474 5.492358 1.088371 18 H 5.510178 6.206719 5.970606 5.764862 1.089157 19 O 3.888506 4.769276 4.414326 3.709752 2.453571 20 O 3.746288 4.761460 3.923225 3.768716 2.738726 21 O 3.483504 3.512279 4.399001 3.869870 2.860268 22 O 3.329942 2.914289 4.280608 3.759319 4.228298 23 H 3.997774 3.560774 5.016580 4.218423 4.705511 16 17 18 19 20 16 H 0.000000 17 H 1.767090 0.000000 18 H 1.761668 1.773485 0.000000 19 O 2.799175 3.377091 2.655136 0.000000 20 O 2.529501 3.790519 2.914898 1.419238 0.000000 21 O 3.202211 2.565857 3.865272 3.624144 4.275712 22 O 4.398355 3.921670 5.263369 4.715738 5.280954 23 H 5.053462 4.339740 5.666847 5.052828 5.821098 21 22 23 21 O 0.000000 22 O 1.424438 0.000000 23 H 1.868602 0.962667 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 1.388287 -1.642226 -0.952184 2 1 0 0.829708 -2.525453 -0.650212 3 1 0 1.173403 -1.430280 -1.999632 4 1 0 2.453485 -1.843177 -0.851935 5 6 0 1.003216 -0.456650 -0.077364 6 6 0 -0.518866 -0.166886 -0.226684 7 1 0 -0.735276 -0.148187 -1.300420 8 6 0 -1.000052 1.093232 0.399243 9 1 0 0.926276 2.145696 0.087845 10 1 0 -0.935059 1.159981 1.478435 11 6 0 -1.895616 2.028480 -0.325261 12 1 0 -2.928404 1.656077 -0.309596 13 1 0 -1.904259 3.020363 0.126557 14 1 0 -1.612011 2.125409 -1.375255 15 6 0 1.430444 -0.678330 1.364018 16 1 0 1.149184 0.151887 2.005855 17 1 0 0.967046 -1.586357 1.745202 18 1 0 2.513359 -0.787197 1.405337 19 8 0 1.712426 0.626331 -0.694709 20 8 0 1.808607 1.753463 0.162354 21 8 0 -1.167505 -1.310831 0.348277 22 8 0 -2.562274 -1.209084 0.077549 23 1 0 -2.671966 -1.883512 -0.600568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5947849 1.1084276 0.7927993 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 612.9171017900 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 = 612.9015311384 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000604 0.000088 0.000629 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.152235315 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 0.000011448 -0.000002233 -0.000027273 2 1 -0.000005861 -0.000011786 0.000005182 3 1 0.000002485 0.000004438 -0.000001373 4 1 0.000000016 -0.000016271 0.000001392 5 6 -0.000094567 0.000006647 -0.000015145 6 6 0.000151475 0.000121177 -0.000047833 7 1 -0.000018494 -0.000010656 0.000013588 8 6 -0.000033768 -0.000034006 0.000032941 9 1 0.000071051 -0.000028106 0.000002676 10 1 0.000037762 0.000025173 -0.000007955 11 6 -0.000003566 0.000012272 0.000028055 12 1 -0.000000913 -0.000003914 -0.000028618 13 1 -0.000007290 -0.000002216 0.000007082 14 1 0.000003960 0.000002251 -0.000014333 15 6 0.000006580 0.000010033 -0.000008726 16 1 -0.000015577 0.000004029 0.000010604 17 1 0.000004452 -0.000000478 0.000014759 18 1 0.000004623 -0.000001238 -0.000000593 19 8 0.000047584 0.000101097 0.000068438 20 8 -0.000081852 -0.000054479 -0.000073699 21 8 0.000006926 -0.000094429 0.000070991 22 8 -0.000070669 -0.000026158 -0.000034772 23 1 -0.000015804 -0.000001146 0.000004610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151475 RMS 0.000041512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148064 RMS 0.000024959 Search for a local minimum. Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.46D-06 DEPred=-1.11D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 1.2261D+00 8.0493D-02 Trust test= 1.32D+00 RLast= 2.68D-02 DXMaxT set to 7.29D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00090 0.00324 0.00415 0.00457 0.00542 Eigenvalues --- 0.00803 0.00858 0.00986 0.01059 0.02113 Eigenvalues --- 0.04569 0.04968 0.05518 0.05549 0.05619 Eigenvalues --- 0.05692 0.05816 0.06940 0.07068 0.07337 Eigenvalues --- 0.07941 0.08337 0.15202 0.15681 0.15904 Eigenvalues --- 0.15986 0.16000 0.16000 0.16009 0.16047 Eigenvalues --- 0.16068 0.16143 0.16170 0.16419 0.16717 Eigenvalues --- 0.17894 0.18729 0.21981 0.22914 0.24304 Eigenvalues --- 0.27976 0.29018 0.29645 0.31038 0.32663 Eigenvalues --- 0.33242 0.33433 0.33822 0.33970 0.34043 Eigenvalues --- 0.34163 0.34256 0.34334 0.34428 0.34611 Eigenvalues --- 0.34776 0.35012 0.37255 0.37864 0.40569 Eigenvalues --- 0.43516 0.52374 0.55306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.48725176D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15920 0.00870 -0.37797 0.12789 0.08218 Iteration 1 RMS(Cart)= 0.00158370 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05562 0.00001 -0.00002 0.00003 0.00001 2.05564 R2 2.05993 0.00000 -0.00007 0.00003 -0.00004 2.05989 R3 2.05718 0.00000 -0.00006 0.00003 -0.00002 2.05716 R4 2.87784 0.00004 0.00001 0.00008 0.00009 2.87792 R5 2.94154 -0.00005 -0.00015 -0.00006 -0.00021 2.94133 R6 2.87167 0.00001 -0.00005 0.00002 -0.00003 2.87164 R7 2.71025 0.00003 0.00008 -0.00003 0.00006 2.71031 R8 2.07017 -0.00001 -0.00014 0.00002 -0.00012 2.07005 R9 2.81006 0.00001 -0.00007 0.00000 -0.00007 2.80998 R10 2.71222 0.00015 0.00008 0.00028 0.00036 2.71258 R11 2.04696 0.00000 -0.00005 -0.00001 -0.00007 2.04689 R12 2.80395 0.00001 0.00001 0.00001 0.00002 2.80398 R13 1.83012 -0.00008 -0.00017 -0.00007 -0.00024 1.82988 R14 2.07490 0.00000 -0.00008 0.00004 -0.00004 2.07486 R15 2.05975 0.00000 -0.00007 0.00001 -0.00006 2.05970 R16 2.06345 0.00002 -0.00006 0.00008 0.00003 2.06348 R17 2.05305 0.00001 -0.00004 0.00006 0.00002 2.05307 R18 2.05672 0.00000 -0.00002 0.00000 -0.00002 2.05671 R19 2.05821 0.00000 -0.00005 0.00003 -0.00002 2.05818 R20 2.68197 -0.00011 -0.00019 -0.00015 -0.00034 2.68163 R21 2.69180 0.00009 0.00039 0.00010 0.00048 2.69228 R22 1.81918 0.00000 -0.00019 0.00008 -0.00011 1.81907 A1 1.90011 0.00000 -0.00004 0.00005 0.00001 1.90012 A2 1.90393 -0.00001 -0.00004 -0.00006 -0.00010 1.90383 A3 1.92069 0.00000 0.00004 -0.00008 -0.00004 1.92064 A4 1.89364 0.00000 0.00006 -0.00001 0.00005 1.89369 A5 1.92920 -0.00001 -0.00003 -0.00004 -0.00008 1.92912 A6 1.91583 0.00002 0.00001 0.00015 0.00016 1.91598 A7 1.91459 -0.00001 -0.00013 0.00014 0.00001 1.91460 A8 1.93930 0.00002 0.00000 0.00015 0.00015 1.93945 A9 1.78805 -0.00001 -0.00006 0.00002 -0.00004 1.78801 A10 1.97474 -0.00002 -0.00001 -0.00008 -0.00008 1.97466 A11 1.87725 0.00002 0.00017 0.00006 0.00023 1.87748 A12 1.95996 -0.00001 0.00003 -0.00028 -0.00026 1.95970 A13 1.86541 0.00001 0.00006 0.00013 0.00018 1.86559 A14 2.01949 0.00001 0.00012 0.00004 0.00016 2.01965 A15 1.82876 -0.00001 0.00000 0.00006 0.00006 1.82883 A16 1.91153 0.00000 0.00007 -0.00004 0.00003 1.91156 A17 1.89333 -0.00001 -0.00014 -0.00021 -0.00035 1.89298 A18 1.93966 0.00001 -0.00013 0.00001 -0.00011 1.93954 A19 2.03999 0.00000 0.00010 0.00011 0.00021 2.04020 A20 2.12223 -0.00001 -0.00001 -0.00007 -0.00008 2.12215 A21 2.07584 0.00001 0.00013 0.00019 0.00032 2.07616 A22 1.92514 0.00002 0.00005 0.00009 0.00014 1.92528 A23 1.95624 0.00000 -0.00001 0.00002 0.00001 1.95625 A24 1.94842 -0.00001 -0.00007 -0.00003 -0.00010 1.94832 A25 1.87054 0.00000 0.00006 0.00006 0.00012 1.87066 A26 1.86307 -0.00002 -0.00008 -0.00014 -0.00022 1.86285 A27 1.89640 0.00000 0.00005 0.00000 0.00004 1.89645 A28 1.95638 0.00000 0.00003 -0.00004 -0.00001 1.95637 A29 1.91156 0.00002 0.00008 0.00004 0.00012 1.91168 A30 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A31 1.89696 -0.00001 -0.00010 -0.00005 -0.00015 1.89681 A32 1.88743 0.00000 0.00004 0.00004 0.00008 1.88751 A33 1.90356 -0.00001 -0.00004 0.00001 -0.00004 1.90352 A34 1.95332 0.00002 0.00019 -0.00017 0.00002 1.95334 A35 1.78590 0.00000 0.00012 0.00002 0.00014 1.78604 A36 1.88541 0.00005 -0.00031 0.00022 -0.00010 1.88532 A37 1.76747 0.00003 -0.00028 0.00020 -0.00008 1.76739 D1 -1.05025 0.00001 0.00045 0.00094 0.00139 -1.04886 D2 1.14638 0.00000 0.00034 0.00106 0.00140 1.14778 D3 -3.04039 -0.00001 0.00034 0.00081 0.00115 -3.03925 D4 1.04912 0.00001 0.00041 0.00092 0.00133 1.05045 D5 -3.03744 0.00000 0.00030 0.00104 0.00134 -3.03611 D6 -0.94103 -0.00001 0.00029 0.00079 0.00109 -0.93995 D7 3.13733 0.00002 0.00047 0.00097 0.00144 3.13878 D8 -0.94923 0.00000 0.00036 0.00109 0.00145 -0.94778 D9 1.14718 0.00000 0.00036 0.00084 0.00120 1.14838 D10 -0.84543 0.00001 0.00091 -0.00045 0.00047 -0.84497 D11 -2.97918 0.00000 0.00069 -0.00051 0.00018 -2.97899 D12 1.16172 -0.00001 0.00078 -0.00060 0.00018 1.16190 D13 -3.02168 0.00000 0.00103 -0.00070 0.00032 -3.02135 D14 1.12776 -0.00001 0.00081 -0.00077 0.00004 1.12780 D15 -1.01452 -0.00002 0.00089 -0.00085 0.00004 -1.01448 D16 1.08659 0.00001 0.00087 -0.00033 0.00054 1.08713 D17 -1.04715 0.00000 0.00065 -0.00039 0.00025 -1.04690 D18 3.09375 -0.00001 0.00073 -0.00048 0.00025 3.09400 D19 -3.12576 0.00001 0.00063 0.00056 0.00119 -3.12457 D20 -1.01882 0.00000 0.00058 0.00050 0.00108 -1.01774 D21 1.06540 0.00000 0.00057 0.00053 0.00110 1.06650 D22 -0.96299 0.00000 0.00045 0.00081 0.00126 -0.96173 D23 1.14396 0.00000 0.00040 0.00075 0.00114 1.14510 D24 -3.05501 0.00000 0.00039 0.00078 0.00117 -3.05384 D25 1.16627 0.00001 0.00069 0.00061 0.00130 1.16758 D26 -3.00997 0.00000 0.00064 0.00055 0.00119 -3.00878 D27 -0.92575 0.00001 0.00063 0.00058 0.00121 -0.92454 D28 -2.84966 -0.00001 -0.00043 0.00035 -0.00008 -2.84974 D29 1.41614 -0.00001 -0.00032 0.00016 -0.00016 1.41598 D30 -0.76766 0.00000 -0.00045 0.00040 -0.00005 -0.76771 D31 -1.13545 0.00002 0.00004 0.00002 0.00007 -1.13538 D32 2.32787 0.00000 -0.00075 -0.00080 -0.00155 2.32632 D33 3.03870 0.00000 -0.00017 -0.00013 -0.00031 3.03839 D34 0.21883 -0.00001 -0.00097 -0.00096 -0.00193 0.21691 D35 0.94705 0.00001 0.00003 0.00015 0.00018 0.94723 D36 -1.87281 0.00000 -0.00076 -0.00068 -0.00144 -1.87426 D37 -2.99842 0.00002 0.00135 0.00068 0.00203 -2.99639 D38 -1.01085 0.00002 0.00135 0.00077 0.00212 -1.00873 D39 1.09159 0.00001 0.00127 0.00059 0.00186 1.09345 D40 1.37065 -0.00001 -0.00042 -0.00168 -0.00210 1.36856 D41 -2.82980 0.00000 -0.00032 -0.00153 -0.00184 -2.83164 D42 -0.69767 0.00000 -0.00031 -0.00154 -0.00185 -0.69952 D43 -1.44281 -0.00003 -0.00122 -0.00250 -0.00373 -1.44654 D44 0.63992 -0.00001 -0.00112 -0.00236 -0.00348 0.63644 D45 2.77205 -0.00001 -0.00112 -0.00237 -0.00348 2.76857 D46 -1.35818 -0.00001 -0.00093 -0.00009 -0.00102 -1.35921 D47 1.86142 0.00001 0.00234 0.00157 0.00392 1.86533 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008312 0.001800 NO RMS Displacement 0.001583 0.001200 NO Predicted change in Energy=-3.447578D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386194 -1.649599 -0.933726 2 1 0 0.846365 -2.533283 -0.600582 3 1 0 1.148053 -1.465104 -1.981320 4 1 0 2.455888 -1.833352 -0.849825 5 6 0 1.000892 -0.449448 -0.079033 6 6 0 -0.528052 -0.185883 -0.203545 7 1 0 -0.766780 -0.196249 -1.272588 8 6 0 -1.015792 1.081463 0.402305 9 1 0 0.888282 2.155140 0.026046 10 1 0 -0.929988 1.175144 1.477999 11 6 0 -1.938651 1.986565 -0.326246 12 1 0 -2.965027 1.598879 -0.283960 13 1 0 -1.954791 2.987997 0.103698 14 1 0 -1.675237 2.064327 -1.383087 15 6 0 1.460595 -0.630390 1.358024 16 1 0 1.178664 0.210071 1.986102 17 1 0 1.019929 -1.536422 1.769670 18 1 0 2.545746 -0.721029 1.379650 19 8 0 1.681069 0.628936 -0.735900 20 8 0 1.777345 1.777196 0.092320 21 8 0 -1.147463 -1.325379 0.411561 22 8 0 -2.548738 -1.251977 0.164997 23 1 0 -2.660801 -1.947014 -0.491496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087795 0.000000 3 H 1.090047 1.771569 0.000000 4 H 1.088600 1.772736 1.768140 0.000000 5 C 1.522932 2.153662 2.161460 2.150890 0.000000 6 C 2.517930 2.748991 2.757937 3.469256 1.556484 7 H 2.619609 2.918143 2.403930 3.639289 2.147871 8 C 3.874689 4.188054 4.104740 4.702823 2.577283 9 H 3.955391 4.730299 4.147670 4.374083 2.609138 10 H 4.377247 4.607425 4.822453 5.092541 2.965121 11 C 4.964405 5.316071 4.917421 5.846185 3.825727 12 H 5.468814 5.630428 5.402448 6.441019 4.468350 13 H 5.809108 6.231134 5.814211 6.603689 4.537123 14 H 4.833998 5.301774 4.559137 5.704601 3.896317 15 C 2.509271 2.799003 3.456248 2.704131 1.519605 16 H 3.467973 3.785149 4.306690 3.721473 2.175166 17 H 2.730442 2.577199 3.753855 3.001984 2.144663 18 H 2.749274 3.177023 3.715280 2.493170 2.141981 19 O 2.306037 3.273327 2.494029 2.583831 1.434234 20 O 3.598429 4.463975 3.899808 3.792640 2.364357 21 O 2.886925 2.541420 3.318854 3.851398 2.371364 22 O 4.104752 3.708717 4.279996 5.139470 3.647394 23 H 4.081935 3.557503 4.118152 5.130481 3.977540 6 7 8 9 10 6 C 0.000000 7 H 1.095423 0.000000 8 C 1.486980 2.121278 0.000000 9 H 2.745743 3.155109 2.218075 0.000000 10 H 2.200349 3.077838 1.083170 2.524810 0.000000 11 C 2.593140 2.652079 1.483801 2.853784 2.220610 12 H 3.021702 3.005355 2.130303 3.905576 2.724965 13 H 3.493350 3.666737 2.146103 2.963570 2.495068 14 H 2.787615 2.438793 2.142081 2.926693 3.087370 15 C 2.567256 3.474162 3.158534 3.140205 2.998205 16 H 2.804320 3.816924 2.843127 2.776587 2.374014 17 H 2.848470 3.774087 3.587084 4.084751 3.352586 18 H 3.498731 4.275814 4.109590 3.584938 3.960539 19 O 2.414032 2.638357 2.961985 1.881056 3.466599 20 O 3.042379 3.497146 2.895125 0.968331 3.100358 21 O 1.435436 2.063059 2.410458 4.050542 2.727123 22 O 2.314207 2.521228 2.801996 4.841577 3.199257 23 H 2.780848 2.694921 3.560421 5.448991 4.077069 11 12 13 14 15 11 C 0.000000 12 H 1.097969 0.000000 13 H 1.089944 1.760825 0.000000 14 H 1.091946 1.757350 1.772525 0.000000 15 C 4.608698 5.220333 5.131367 4.960709 0.000000 16 H 4.268552 4.924646 4.591172 4.788992 1.086436 17 H 5.055443 5.470592 5.665227 5.492649 1.088362 18 H 5.509171 6.206302 5.969905 5.762605 1.089144 19 O 3.887589 4.767730 4.414700 3.707289 2.453371 20 O 3.745352 4.760617 3.923647 3.765580 2.738396 21 O 3.484152 3.512630 4.399065 3.871617 2.860204 22 O 3.331919 2.915860 4.281812 3.762638 4.229000 23 H 4.002730 3.564965 5.020661 4.225769 4.705330 16 17 18 19 20 16 H 0.000000 17 H 1.766997 0.000000 18 H 1.761717 1.773442 0.000000 19 O 2.799492 3.376946 2.654359 0.000000 20 O 2.529962 3.790415 2.913553 1.419056 0.000000 21 O 3.201195 2.566434 3.865517 3.624445 4.275791 22 O 4.398583 3.923171 5.264129 4.716007 5.281683 23 H 5.053018 4.339266 5.666776 5.054412 5.823034 21 22 23 21 O 0.000000 22 O 1.424695 0.000000 23 H 1.868725 0.962609 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 1.386329 -1.643251 -0.952510 2 1 0 0.826055 -2.525671 -0.651302 3 1 0 1.172477 -1.430439 -1.999974 4 1 0 2.451084 -1.846160 -0.851646 5 6 0 1.002558 -0.457394 -0.077418 6 6 0 -0.519219 -0.166341 -0.226154 7 1 0 -0.736273 -0.147799 -1.299697 8 6 0 -0.999277 1.094167 0.399764 9 1 0 0.928646 2.145494 0.087228 10 1 0 -0.933925 1.161219 1.478880 11 6 0 -1.892826 2.030870 -0.325372 12 1 0 -2.925796 1.658916 -0.312819 13 1 0 -1.902024 3.022083 0.127830 14 1 0 -1.606771 2.129114 -1.374594 15 6 0 1.430028 -0.679357 1.363832 16 1 0 1.148572 0.150597 2.005938 17 1 0 0.966937 -1.587555 1.744955 18 1 0 2.512961 -0.787981 1.404972 19 8 0 1.712772 0.624967 -0.694766 20 8 0 1.810146 1.751801 0.162253 21 8 0 -1.168793 -1.309792 0.349215 22 8 0 -2.563439 -1.208025 0.076521 23 1 0 -2.672991 -1.885588 -0.598404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5943984 1.1085065 0.7927723 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 612.9024652173 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 = 612.8868954686 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000004 0.000435 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.152235671 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 -0.000003814 0.000001220 0.000007053 2 1 -0.000005693 -0.000008333 0.000005276 3 1 -0.000001049 0.000006522 -0.000011541 4 1 0.000010632 -0.000003357 0.000000276 5 6 -0.000035956 -0.000018138 0.000001806 6 6 0.000028781 0.000047899 -0.000037568 7 1 -0.000004487 0.000001848 -0.000015304 8 6 -0.000009618 -0.000013795 0.000006809 9 1 -0.000011821 0.000006067 -0.000002450 10 1 0.000023169 0.000019744 0.000003703 11 6 0.000002278 -0.000005775 0.000028717 12 1 -0.000013825 -0.000009269 -0.000018781 13 1 -0.000006994 0.000005148 0.000007243 14 1 0.000004109 0.000008379 -0.000021395 15 6 -0.000000629 -0.000004897 0.000011890 16 1 -0.000001431 0.000004782 0.000005363 17 1 -0.000005220 -0.000012499 0.000008356 18 1 0.000011167 -0.000000215 0.000000831 19 8 0.000005264 0.000024839 -0.000007791 20 8 0.000015462 -0.000003521 -0.000005474 21 8 -0.000060992 -0.000060391 0.000024385 22 8 0.000050875 0.000041013 0.000042977 23 1 0.000009794 -0.000027272 -0.000034381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060992 RMS 0.000020222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059967 RMS 0.000013153 Search for a local minimum. Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.56D-07 DEPred=-3.45D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.08D-02 DXMaxT set to 7.29D-01 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00080 0.00316 0.00402 0.00491 0.00539 Eigenvalues --- 0.00634 0.00852 0.01057 0.01089 0.02118 Eigenvalues --- 0.04531 0.04953 0.05523 0.05572 0.05620 Eigenvalues --- 0.05692 0.05815 0.06961 0.07067 0.07301 Eigenvalues --- 0.07976 0.08343 0.15229 0.15639 0.15879 Eigenvalues --- 0.15991 0.16000 0.16003 0.16010 0.16062 Eigenvalues --- 0.16070 0.16168 0.16173 0.16420 0.16723 Eigenvalues --- 0.18090 0.18912 0.21917 0.22641 0.24383 Eigenvalues --- 0.27789 0.29428 0.29931 0.31105 0.33019 Eigenvalues --- 0.33247 0.33538 0.33819 0.33978 0.34080 Eigenvalues --- 0.34188 0.34276 0.34368 0.34452 0.34752 Eigenvalues --- 0.34949 0.35049 0.37965 0.38641 0.40998 Eigenvalues --- 0.43550 0.52943 0.56651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.86999373D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03969 0.12596 -0.22908 0.03925 0.02418 Iteration 1 RMS(Cart)= 0.00071082 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05564 0.00001 0.00001 0.00001 0.00002 2.05566 R2 2.05989 0.00001 0.00000 0.00001 0.00001 2.05990 R3 2.05716 0.00001 0.00000 0.00001 0.00001 2.05717 R4 2.87792 0.00000 0.00001 0.00005 0.00005 2.87798 R5 2.94133 -0.00002 -0.00005 -0.00009 -0.00013 2.94119 R6 2.87164 0.00003 0.00000 0.00007 0.00007 2.87171 R7 2.71031 0.00003 0.00003 0.00007 0.00010 2.71041 R8 2.07005 0.00002 -0.00004 0.00003 -0.00002 2.07003 R9 2.80998 0.00001 -0.00005 0.00004 -0.00001 2.80997 R10 2.71258 0.00005 0.00012 0.00014 0.00026 2.71284 R11 2.04689 0.00001 -0.00001 0.00000 -0.00001 2.04688 R12 2.80398 0.00001 0.00001 0.00002 0.00003 2.80400 R13 1.82988 0.00001 -0.00003 -0.00004 -0.00007 1.82981 R14 2.07486 0.00002 0.00000 0.00001 0.00001 2.07487 R15 2.05970 0.00001 0.00000 -0.00001 -0.00001 2.05969 R16 2.06348 0.00002 0.00000 0.00005 0.00005 2.06353 R17 2.05307 0.00001 0.00001 0.00000 0.00001 2.05308 R18 2.05671 0.00002 0.00001 0.00001 0.00002 2.05673 R19 2.05818 0.00001 0.00000 0.00001 0.00001 2.05819 R20 2.68163 0.00000 -0.00005 -0.00007 -0.00012 2.68151 R21 2.69228 -0.00006 0.00017 -0.00013 0.00003 2.69232 R22 1.81907 0.00004 -0.00001 0.00002 0.00000 1.81907 A1 1.90012 0.00000 0.00001 0.00001 0.00002 1.90014 A2 1.90383 0.00000 -0.00002 -0.00002 -0.00004 1.90379 A3 1.92064 0.00000 -0.00001 0.00000 -0.00001 1.92063 A4 1.89369 0.00000 0.00002 -0.00001 0.00001 1.89370 A5 1.92912 0.00000 -0.00002 -0.00003 -0.00005 1.92907 A6 1.91598 0.00000 0.00002 0.00006 0.00008 1.91606 A7 1.91460 0.00000 0.00000 -0.00004 -0.00004 1.91456 A8 1.93945 0.00000 0.00002 -0.00001 0.00001 1.93946 A9 1.78801 0.00000 -0.00006 0.00002 -0.00004 1.78797 A10 1.97466 0.00000 0.00002 -0.00003 -0.00001 1.97465 A11 1.87748 0.00000 0.00008 0.00003 0.00010 1.87758 A12 1.95970 0.00001 -0.00007 0.00004 -0.00003 1.95967 A13 1.86559 0.00001 0.00011 0.00004 0.00014 1.86573 A14 2.01965 0.00002 0.00009 0.00006 0.00015 2.01980 A15 1.82883 -0.00002 0.00002 -0.00012 -0.00010 1.82872 A16 1.91156 -0.00001 0.00001 0.00002 0.00003 1.91159 A17 1.89298 0.00000 -0.00011 -0.00004 -0.00015 1.89283 A18 1.93954 0.00000 -0.00012 0.00003 -0.00009 1.93946 A19 2.04020 0.00001 0.00005 0.00009 0.00014 2.04034 A20 2.12215 -0.00001 -0.00002 -0.00003 -0.00005 2.12210 A21 2.07616 0.00000 0.00003 0.00009 0.00012 2.07628 A22 1.92528 0.00001 0.00006 0.00004 0.00010 1.92538 A23 1.95625 0.00000 -0.00002 0.00004 0.00002 1.95627 A24 1.94832 0.00000 -0.00003 0.00000 -0.00003 1.94829 A25 1.87066 0.00000 0.00002 0.00005 0.00006 1.87072 A26 1.86285 -0.00001 -0.00004 -0.00011 -0.00016 1.86270 A27 1.89645 0.00000 0.00003 -0.00002 0.00000 1.89645 A28 1.95637 0.00000 -0.00001 0.00003 0.00002 1.95639 A29 1.91168 0.00000 0.00005 0.00000 0.00005 1.91173 A30 1.90720 0.00000 0.00001 -0.00001 0.00000 1.90719 A31 1.89681 0.00000 -0.00004 -0.00002 -0.00006 1.89676 A32 1.88751 0.00000 0.00001 0.00000 0.00001 1.88753 A33 1.90352 0.00000 -0.00002 -0.00001 -0.00002 1.90349 A34 1.95334 0.00002 -0.00001 0.00015 0.00014 1.95347 A35 1.78604 0.00000 0.00005 0.00004 0.00009 1.78613 A36 1.88532 -0.00004 -0.00018 -0.00001 -0.00019 1.88513 A37 1.76739 -0.00002 -0.00017 -0.00001 -0.00018 1.76721 D1 -1.04886 0.00000 0.00016 0.00042 0.00058 -1.04828 D2 1.14778 0.00000 0.00020 0.00034 0.00055 1.14833 D3 -3.03925 0.00000 0.00010 0.00040 0.00050 -3.03875 D4 1.05045 0.00000 0.00015 0.00041 0.00056 1.05101 D5 -3.03611 0.00000 0.00020 0.00033 0.00053 -3.03557 D6 -0.93995 0.00000 0.00009 0.00039 0.00048 -0.93947 D7 3.13878 0.00000 0.00018 0.00041 0.00059 3.13936 D8 -0.94778 0.00000 0.00022 0.00034 0.00056 -0.94722 D9 1.14838 0.00000 0.00012 0.00039 0.00051 1.14889 D10 -0.84497 0.00000 0.00013 0.00029 0.00042 -0.84455 D11 -2.97899 0.00000 -0.00002 0.00019 0.00017 -2.97882 D12 1.16190 0.00000 0.00006 0.00020 0.00026 1.16216 D13 -3.02135 0.00001 0.00009 0.00035 0.00044 -3.02092 D14 1.12780 0.00000 -0.00007 0.00026 0.00019 1.12799 D15 -1.01448 0.00000 0.00002 0.00026 0.00028 -1.01421 D16 1.08713 0.00000 0.00010 0.00030 0.00040 1.08753 D17 -1.04690 -0.00001 -0.00005 0.00020 0.00015 -1.04675 D18 3.09400 0.00000 0.00003 0.00021 0.00024 3.09424 D19 -3.12457 0.00000 0.00003 0.00034 0.00037 -3.12420 D20 -1.01774 0.00000 0.00001 0.00034 0.00034 -1.01740 D21 1.06650 0.00000 0.00002 0.00032 0.00034 1.06685 D22 -0.96173 0.00000 0.00007 0.00025 0.00032 -0.96141 D23 1.14510 0.00000 0.00004 0.00025 0.00029 1.14539 D24 -3.05384 0.00000 0.00006 0.00024 0.00029 -3.05355 D25 1.16758 0.00000 0.00013 0.00029 0.00043 1.16800 D26 -3.00878 0.00000 0.00011 0.00029 0.00040 -3.00837 D27 -0.92454 0.00000 0.00013 0.00028 0.00040 -0.92413 D28 -2.84974 0.00000 -0.00020 0.00007 -0.00013 -2.84986 D29 1.41598 0.00000 -0.00020 0.00010 -0.00010 1.41588 D30 -0.76771 0.00000 -0.00024 0.00009 -0.00015 -0.76786 D31 -1.13538 0.00002 0.00061 0.00048 0.00109 -1.13429 D32 2.32632 0.00002 0.00038 -0.00003 0.00036 2.32667 D33 3.03839 0.00000 0.00040 0.00037 0.00078 3.03917 D34 0.21691 0.00000 0.00017 -0.00014 0.00004 0.21694 D35 0.94723 0.00000 0.00061 0.00039 0.00100 0.94823 D36 -1.87426 0.00000 0.00038 -0.00011 0.00026 -1.87399 D37 -2.99639 0.00000 0.00047 0.00021 0.00068 -2.99570 D38 -1.00873 0.00000 0.00055 0.00018 0.00073 -1.00800 D39 1.09345 0.00000 0.00042 0.00019 0.00062 1.09406 D40 1.36856 -0.00001 -0.00011 -0.00154 -0.00165 1.36691 D41 -2.83164 -0.00001 -0.00007 -0.00142 -0.00149 -2.83313 D42 -0.69952 -0.00001 -0.00007 -0.00142 -0.00149 -0.70101 D43 -1.44654 -0.00001 -0.00035 -0.00205 -0.00240 -1.44894 D44 0.63644 -0.00001 -0.00031 -0.00194 -0.00224 0.63420 D45 2.76857 -0.00001 -0.00031 -0.00194 -0.00225 2.76632 D46 -1.35921 0.00000 -0.00144 0.00038 -0.00106 -1.36027 D47 1.86533 -0.00002 0.00035 -0.00203 -0.00167 1.86366 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002951 0.001800 NO RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-1.216527D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385883 -1.649670 -0.933717 2 1 0 0.845522 -2.533170 -0.600911 3 1 0 1.148151 -1.464829 -1.981348 4 1 0 2.455460 -1.834001 -0.849524 5 6 0 1.000828 -0.449477 -0.078919 6 6 0 -0.528030 -0.185765 -0.203287 7 1 0 -0.767075 -0.196477 -1.272246 8 6 0 -1.015765 1.081663 0.402379 9 1 0 0.889071 2.155841 0.025123 10 1 0 -0.929016 1.176077 1.477928 11 6 0 -1.939031 1.986375 -0.326170 12 1 0 -2.965090 1.597724 -0.284918 13 1 0 -1.956353 2.987532 0.104358 14 1 0 -1.675032 2.065004 -1.382830 15 6 0 1.460632 -0.630541 1.358129 16 1 0 1.178563 0.209770 1.986361 17 1 0 1.020166 -1.536707 1.769724 18 1 0 2.545805 -0.720989 1.379694 19 8 0 1.681213 0.628824 -0.735819 20 8 0 1.777711 1.777142 0.092188 21 8 0 -1.147428 -1.325215 0.412242 22 8 0 -2.548614 -1.252081 0.164989 23 1 0 -2.659870 -1.946441 -0.492358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087806 0.000000 3 H 1.090052 1.771593 0.000000 4 H 1.088605 1.772723 1.768155 0.000000 5 C 1.522961 2.153688 2.161454 2.150974 0.000000 6 C 2.517857 2.748646 2.758095 3.469224 1.556412 7 H 2.619465 2.917412 2.404086 3.639355 2.147911 8 C 3.874693 4.187839 4.104791 4.702952 2.577341 9 H 3.955769 4.730818 4.147566 4.374633 2.609789 10 H 4.377172 4.607501 4.822406 5.092374 2.964877 11 C 4.964372 5.315591 4.917430 5.846428 3.825870 12 H 5.467858 5.628934 5.401468 6.440332 4.467883 13 H 5.809628 6.231056 5.814777 6.604632 4.537791 14 H 4.834222 5.301678 4.559419 5.705052 3.896541 15 C 2.509337 2.799321 3.456268 2.704022 1.519641 16 H 3.468047 3.785315 4.306730 3.721519 2.175218 17 H 2.730404 2.577470 3.753943 3.001485 2.144743 18 H 2.749498 3.177697 3.715285 2.493265 2.142013 19 O 2.306061 3.273344 2.493768 2.584161 1.434286 20 O 3.598478 4.464095 3.899522 3.792956 2.364457 21 O 2.886960 2.541158 3.319405 3.851197 2.371320 22 O 4.104327 3.707823 4.279965 5.138932 3.647219 23 H 4.080562 3.555814 4.117046 5.129017 3.976499 6 7 8 9 10 6 C 0.000000 7 H 1.095413 0.000000 8 C 1.486974 2.121287 0.000000 9 H 2.746538 3.155850 2.219140 0.000000 10 H 2.200429 3.077919 1.083164 2.525079 0.000000 11 C 2.593110 2.652053 1.483815 2.854871 2.220694 12 H 3.021053 3.004205 2.130391 3.906685 2.725988 13 H 3.493504 3.667061 2.146127 2.965540 2.494691 14 H 2.787992 2.439449 2.142093 2.926638 3.087178 15 C 2.567221 3.474185 3.158740 3.141259 2.998106 16 H 2.804188 3.816944 2.843285 2.778030 2.373636 17 H 2.848636 3.774126 3.587549 4.086041 3.353156 18 H 3.498679 4.275871 4.109681 3.585496 3.960163 19 O 2.414105 2.638748 2.962136 1.881038 3.466044 20 O 3.042491 3.497540 2.895413 0.968293 3.099666 21 O 1.435574 2.063060 2.410496 4.051535 2.727609 22 O 2.314177 2.520679 2.802202 4.842641 3.200445 23 H 2.779979 2.693190 3.559922 5.448990 4.077744 11 12 13 14 15 11 C 0.000000 12 H 1.097975 0.000000 13 H 1.089940 1.760868 0.000000 14 H 1.091974 1.757274 1.772549 0.000000 15 C 4.608993 5.220324 5.132073 4.960968 0.000000 16 H 4.268901 4.924936 4.591906 4.789191 1.086443 17 H 5.055861 5.470693 5.665849 5.493179 1.088374 18 H 5.509405 6.206233 5.970681 5.762704 1.089150 19 O 3.888049 4.767622 4.416027 3.707509 2.453421 20 O 3.746061 4.761151 3.925357 3.765631 2.738627 21 O 3.484037 3.511908 4.398743 3.872239 2.859939 22 O 3.331730 2.915005 4.281211 3.763236 4.228941 23 H 4.001783 3.563326 5.019472 4.225463 4.704724 16 17 18 19 20 16 H 0.000000 17 H 1.766976 0.000000 18 H 1.761734 1.773442 0.000000 19 O 2.799737 3.377018 2.654225 0.000000 20 O 2.530518 3.790725 2.913468 1.418993 0.000000 21 O 3.200666 2.566310 3.865362 3.624572 4.275919 22 O 4.398437 3.923311 5.264093 4.716004 5.281910 23 H 5.052411 4.339074 5.666160 5.053342 5.822275 21 22 23 21 O 0.000000 22 O 1.424712 0.000000 23 H 1.868610 0.962610 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 1.386028 -1.643207 -0.952720 2 1 0 0.825249 -2.525457 -0.651915 3 1 0 1.172585 -1.429986 -2.000190 4 1 0 2.450655 -1.846687 -0.851596 5 6 0 1.002485 -0.457383 -0.077433 6 6 0 -0.519212 -0.166204 -0.225996 7 1 0 -0.736594 -0.147934 -1.299468 8 6 0 -0.999280 1.094339 0.399830 9 1 0 0.929413 2.146234 0.086392 10 1 0 -0.932970 1.162038 1.478840 11 6 0 -1.893261 2.030693 -0.325255 12 1 0 -2.925903 1.657774 -0.313776 13 1 0 -1.903673 3.021604 0.128569 14 1 0 -1.606616 2.129868 -1.374258 15 6 0 1.430061 -0.679561 1.363790 16 1 0 1.148450 0.150191 2.006103 17 1 0 0.967186 -1.587931 1.744801 18 1 0 2.513023 -0.787977 1.404864 19 8 0 1.712885 0.624948 -0.694739 20 8 0 1.810469 1.751783 0.162152 21 8 0 -1.168760 -1.309670 0.349719 22 8 0 -2.563309 -1.208162 0.076342 23 1 0 -2.672017 -1.884996 -0.599451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5943804 1.1084366 0.7927516 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 612.8932145370 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 = 612.8776446470 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000018 -0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.152235818 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 -0.000002643 0.000005679 0.000014322 2 1 -0.000003116 -0.000001226 0.000004496 3 1 -0.000000297 0.000004481 -0.000008616 4 1 0.000007675 0.000002949 -0.000000491 5 6 -0.000005624 -0.000003876 0.000010054 6 6 0.000005518 0.000012884 0.000011557 7 1 0.000004421 0.000006838 -0.000020586 8 6 0.000005078 -0.000002720 -0.000006928 9 1 -0.000029025 0.000005537 -0.000005113 10 1 0.000015331 0.000011657 0.000001596 11 6 0.000002521 -0.000009053 0.000020624 12 1 -0.000008016 -0.000011304 -0.000009672 13 1 -0.000003062 -0.000000190 0.000004055 14 1 0.000004434 0.000009475 -0.000014104 15 6 -0.000002659 -0.000002796 0.000005188 16 1 0.000001506 0.000006667 -0.000000058 17 1 -0.000004688 -0.000006606 0.000000022 18 1 0.000007257 0.000000861 -0.000001272 19 8 -0.000003568 -0.000017855 -0.000039838 20 8 0.000028479 0.000005221 0.000031023 21 8 -0.000076402 0.000005013 -0.000009387 22 8 0.000077627 0.000008194 0.000044587 23 1 -0.000020749 -0.000029828 -0.000031461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077627 RMS 0.000018713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058852 RMS 0.000011472 Search for a local minimum. Step number 12 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.47D-07 DEPred=-1.22D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.03D-03 DXMaxT set to 7.29D-01 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00081 0.00257 0.00337 0.00426 0.00558 Eigenvalues --- 0.00583 0.00856 0.01058 0.01139 0.02163 Eigenvalues --- 0.04570 0.05009 0.05530 0.05604 0.05625 Eigenvalues --- 0.05698 0.05814 0.06950 0.07066 0.07296 Eigenvalues --- 0.07980 0.08364 0.15237 0.15880 0.15932 Eigenvalues --- 0.15994 0.16001 0.16007 0.16012 0.16047 Eigenvalues --- 0.16118 0.16177 0.16316 0.16724 0.17352 Eigenvalues --- 0.18127 0.18866 0.21893 0.22897 0.25799 Eigenvalues --- 0.28686 0.29523 0.30743 0.32752 0.33131 Eigenvalues --- 0.33252 0.33684 0.33860 0.34071 0.34180 Eigenvalues --- 0.34272 0.34352 0.34391 0.34477 0.34794 Eigenvalues --- 0.35003 0.35290 0.36171 0.38790 0.42460 Eigenvalues --- 0.44845 0.53266 0.54717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.60294837D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41134 -0.22594 -0.26007 0.04387 0.03080 Iteration 1 RMS(Cart)= 0.00083095 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05566 0.00000 0.00002 0.00000 0.00002 2.05567 R2 2.05990 0.00001 0.00002 0.00001 0.00002 2.05992 R3 2.05717 0.00001 0.00001 0.00000 0.00002 2.05718 R4 2.87798 -0.00001 0.00004 -0.00004 0.00000 2.87798 R5 2.94119 -0.00001 -0.00012 0.00000 -0.00012 2.94107 R6 2.87171 0.00000 0.00004 0.00001 0.00005 2.87176 R7 2.71041 0.00000 0.00006 -0.00001 0.00005 2.71046 R8 2.07003 0.00002 0.00000 0.00002 0.00002 2.07005 R9 2.80997 -0.00001 -0.00001 -0.00004 -0.00005 2.80992 R10 2.71284 0.00002 0.00025 0.00002 0.00028 2.71312 R11 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R12 2.80400 0.00000 0.00001 -0.00002 0.00000 2.80400 R13 1.82981 0.00003 -0.00005 0.00004 -0.00001 1.82980 R14 2.07487 0.00001 0.00001 0.00001 0.00003 2.07490 R15 2.05969 0.00000 0.00002 -0.00003 -0.00001 2.05968 R16 2.06353 0.00002 0.00004 0.00004 0.00007 2.06361 R17 2.05308 0.00000 0.00002 0.00000 0.00002 2.05310 R18 2.05673 0.00001 0.00002 0.00001 0.00003 2.05676 R19 2.05819 0.00001 0.00002 0.00000 0.00002 2.05821 R20 2.68151 0.00002 -0.00008 0.00001 -0.00006 2.68144 R21 2.69232 -0.00006 0.00001 -0.00010 -0.00009 2.69222 R22 1.81907 0.00005 0.00003 0.00003 0.00006 1.81913 A1 1.90014 0.00000 0.00002 0.00002 0.00004 1.90018 A2 1.90379 0.00000 -0.00003 0.00002 -0.00001 1.90378 A3 1.92063 0.00000 -0.00002 -0.00001 -0.00003 1.92061 A4 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A5 1.92907 0.00000 -0.00002 -0.00003 -0.00005 1.92902 A6 1.91606 0.00000 0.00004 0.00000 0.00004 1.91610 A7 1.91456 0.00000 -0.00001 0.00003 0.00002 1.91458 A8 1.93946 0.00000 0.00001 0.00000 0.00001 1.93947 A9 1.78797 0.00000 -0.00003 -0.00002 -0.00006 1.78791 A10 1.97465 0.00000 0.00000 0.00002 0.00002 1.97467 A11 1.87758 0.00000 0.00009 -0.00003 0.00005 1.87763 A12 1.95967 0.00000 -0.00006 0.00000 -0.00005 1.95962 A13 1.86573 0.00000 0.00010 0.00001 0.00011 1.86585 A14 2.01980 0.00000 0.00009 -0.00001 0.00008 2.01988 A15 1.82872 0.00000 -0.00007 0.00003 -0.00004 1.82868 A16 1.91159 0.00000 0.00004 -0.00003 0.00001 1.91160 A17 1.89283 0.00000 -0.00013 0.00003 -0.00009 1.89274 A18 1.93946 0.00000 -0.00003 -0.00003 -0.00007 1.93939 A19 2.04034 0.00001 0.00009 0.00003 0.00012 2.04046 A20 2.12210 -0.00001 0.00001 -0.00011 -0.00009 2.12201 A21 2.07628 0.00000 0.00003 0.00007 0.00010 2.07638 A22 1.92538 0.00000 0.00008 -0.00001 0.00006 1.92544 A23 1.95627 0.00000 0.00000 0.00001 0.00000 1.95627 A24 1.94829 0.00001 -0.00001 0.00001 0.00000 1.94828 A25 1.87072 0.00000 0.00001 0.00008 0.00009 1.87081 A26 1.86270 0.00000 -0.00008 -0.00007 -0.00015 1.86255 A27 1.89645 0.00000 0.00001 -0.00002 -0.00001 1.89644 A28 1.95639 0.00000 -0.00002 0.00002 0.00000 1.95639 A29 1.91173 0.00000 0.00005 -0.00001 0.00003 1.91177 A30 1.90719 0.00000 0.00000 -0.00002 -0.00002 1.90717 A31 1.89676 0.00000 -0.00002 0.00000 -0.00002 1.89674 A32 1.88753 0.00000 0.00000 -0.00001 0.00000 1.88752 A33 1.90349 0.00000 -0.00001 0.00001 0.00000 1.90349 A34 1.95347 -0.00004 0.00003 -0.00012 -0.00009 1.95339 A35 1.78613 -0.00001 0.00002 -0.00001 0.00001 1.78614 A36 1.88513 0.00004 0.00000 0.00006 0.00006 1.88519 A37 1.76721 0.00003 -0.00001 0.00013 0.00012 1.76733 D1 -1.04828 0.00000 0.00022 0.00008 0.00030 -1.04797 D2 1.14833 0.00000 0.00022 0.00013 0.00035 1.14868 D3 -3.03875 0.00000 0.00014 0.00012 0.00026 -3.03849 D4 1.05101 0.00000 0.00022 0.00009 0.00031 1.05132 D5 -3.03557 0.00000 0.00022 0.00014 0.00036 -3.03522 D6 -0.93947 0.00000 0.00014 0.00013 0.00027 -0.93920 D7 3.13936 0.00000 0.00023 0.00007 0.00030 3.13967 D8 -0.94722 0.00000 0.00023 0.00012 0.00035 -0.94687 D9 1.14889 0.00000 0.00016 0.00011 0.00026 1.14915 D10 -0.84455 0.00000 -0.00015 0.00010 -0.00005 -0.84460 D11 -2.97882 0.00000 -0.00033 0.00013 -0.00020 -2.97902 D12 1.16216 0.00000 -0.00029 0.00015 -0.00013 1.16203 D13 -3.02092 0.00000 -0.00016 0.00006 -0.00010 -3.02101 D14 1.12799 0.00000 -0.00034 0.00009 -0.00025 1.12775 D15 -1.01421 0.00000 -0.00030 0.00012 -0.00018 -1.01438 D16 1.08753 0.00000 -0.00015 0.00007 -0.00008 1.08745 D17 -1.04675 0.00000 -0.00033 0.00010 -0.00023 -1.04698 D18 3.09424 0.00000 -0.00029 0.00013 -0.00016 3.09408 D19 -3.12420 0.00000 -0.00009 0.00009 0.00001 -3.12420 D20 -1.01740 0.00000 -0.00009 0.00010 0.00001 -1.01738 D21 1.06685 0.00000 -0.00008 0.00010 0.00002 1.06687 D22 -0.96141 0.00000 -0.00009 0.00015 0.00006 -0.96135 D23 1.14539 0.00000 -0.00009 0.00016 0.00007 1.14546 D24 -3.05355 0.00000 -0.00008 0.00016 0.00008 -3.05347 D25 1.16800 0.00000 -0.00002 0.00013 0.00010 1.16811 D26 -3.00837 0.00000 -0.00003 0.00014 0.00011 -3.00826 D27 -0.92413 0.00000 -0.00001 0.00013 0.00012 -0.92401 D28 -2.84986 0.00000 -0.00023 0.00013 -0.00010 -2.84996 D29 1.41588 0.00000 -0.00023 0.00012 -0.00012 1.41576 D30 -0.76786 0.00000 -0.00025 0.00011 -0.00014 -0.76800 D31 -1.13429 0.00001 0.00155 -0.00008 0.00147 -1.13281 D32 2.32667 0.00001 0.00107 -0.00004 0.00103 2.32770 D33 3.03917 0.00001 0.00133 -0.00007 0.00126 3.04043 D34 0.21694 0.00001 0.00085 -0.00003 0.00082 0.21776 D35 0.94823 0.00000 0.00149 -0.00007 0.00142 0.94965 D36 -1.87399 0.00000 0.00101 -0.00004 0.00097 -1.87302 D37 -2.99570 -0.00001 0.00059 -0.00024 0.00035 -2.99535 D38 -1.00800 0.00000 0.00061 -0.00020 0.00041 -1.00759 D39 1.09406 0.00000 0.00055 -0.00023 0.00032 1.09438 D40 1.36691 -0.00001 -0.00037 -0.00191 -0.00228 1.36463 D41 -2.83313 -0.00001 -0.00030 -0.00182 -0.00212 -2.83525 D42 -0.70101 -0.00001 -0.00031 -0.00182 -0.00213 -0.70314 D43 -1.44894 -0.00001 -0.00087 -0.00187 -0.00274 -1.45168 D44 0.63420 -0.00001 -0.00080 -0.00177 -0.00258 0.63162 D45 2.76632 -0.00001 -0.00081 -0.00178 -0.00259 2.76373 D46 -1.36027 0.00000 -0.00064 -0.00027 -0.00091 -1.36117 D47 1.86366 0.00000 -0.00045 0.00008 -0.00037 1.86328 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004014 0.001800 NO RMS Displacement 0.000831 0.001200 YES Predicted change in Energy=-8.307903D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385713 -1.649889 -0.933537 2 1 0 0.844904 -2.533168 -0.600839 3 1 0 1.148339 -1.464939 -1.981243 4 1 0 2.455202 -1.834658 -0.849055 5 6 0 1.000864 -0.449525 -0.078886 6 6 0 -0.527868 -0.185491 -0.203335 7 1 0 -0.766984 -0.196182 -1.272289 8 6 0 -1.015480 1.081933 0.402373 9 1 0 0.889867 2.156222 0.024044 10 1 0 -0.927597 1.176935 1.477776 11 6 0 -1.939552 1.986118 -0.325805 12 1 0 -2.965116 1.596000 -0.285703 13 1 0 -1.958477 2.986818 0.105699 14 1 0 -1.675036 2.066162 -1.382270 15 6 0 1.460614 -0.630488 1.358220 16 1 0 1.178675 0.209956 1.986349 17 1 0 1.020001 -1.536536 1.769955 18 1 0 2.545784 -0.721103 1.379798 19 8 0 1.681597 0.628524 -0.735900 20 8 0 1.778163 1.776889 0.091975 21 8 0 -1.147554 -1.324965 0.412203 22 8 0 -2.548625 -1.251903 0.164554 23 1 0 -2.659734 -1.946119 -0.493018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087816 0.000000 3 H 1.090064 1.771638 0.000000 4 H 1.088615 1.772734 1.768171 0.000000 5 C 1.522962 2.153678 2.161430 2.151012 0.000000 6 C 2.517826 2.748472 2.758191 3.469209 1.556348 7 H 2.619565 2.917282 2.404335 3.639535 2.147948 8 C 3.874692 4.187651 4.104912 4.703000 2.577328 9 H 3.955921 4.731055 4.147384 4.374894 2.610140 10 H 4.376844 4.607305 4.822222 5.091872 2.964376 11 C 4.964602 5.315335 4.917860 5.846878 3.826143 12 H 5.466736 5.627219 5.400437 6.439459 4.467207 13 H 5.810566 6.231243 5.815993 6.605963 4.538746 14 H 4.835140 5.302317 4.560580 5.706100 3.897169 15 C 2.509370 2.799500 3.456275 2.703940 1.519668 16 H 3.468087 3.785456 4.306737 3.721490 2.175254 17 H 2.730470 2.577712 3.754076 3.001315 2.144802 18 H 2.749533 3.177970 3.715204 2.493190 2.142030 19 O 2.306031 3.273316 2.493559 2.584286 1.434314 20 O 3.598403 4.464030 3.899278 3.793045 2.364383 21 O 2.886873 2.540846 3.319534 3.851027 2.371342 22 O 4.104049 3.707224 4.279880 5.138608 3.647183 23 H 4.080129 3.555101 4.116767 5.128523 3.976339 6 7 8 9 10 6 C 0.000000 7 H 1.095425 0.000000 8 C 1.486948 2.121279 0.000000 9 H 2.746870 3.155859 2.219815 0.000000 10 H 2.200482 3.078003 1.083162 2.524978 0.000000 11 C 2.593017 2.652015 1.483813 2.856036 2.220751 12 H 3.020046 3.002841 2.130445 3.907773 2.727079 13 H 3.493664 3.667424 2.146123 2.968101 2.494190 14 H 2.788516 2.440257 2.142118 2.926527 3.086948 15 C 2.567204 3.474247 3.158651 3.141900 2.997436 16 H 2.804172 3.816971 2.843175 2.778849 2.372778 17 H 2.848700 3.774270 3.587457 4.086760 3.352824 18 H 3.498646 4.275926 4.109611 3.585963 3.959359 19 O 2.414122 2.638827 2.962343 1.881013 3.465401 20 O 3.042355 3.497429 2.895472 0.968286 3.098633 21 O 1.435722 2.063128 2.410540 4.052212 2.728247 22 O 2.314311 2.520577 2.802478 4.843376 3.201803 23 H 2.780032 2.692962 3.560112 5.449424 4.078945 11 12 13 14 15 11 C 0.000000 12 H 1.097990 0.000000 13 H 1.089934 1.760935 0.000000 14 H 1.092013 1.757218 1.772568 0.000000 15 C 4.609089 5.219849 5.132631 4.961301 0.000000 16 H 4.268975 4.924870 4.592334 4.789234 1.086455 17 H 5.055715 5.469888 5.665846 5.493558 1.088388 18 H 5.509661 6.205875 5.971631 5.763088 1.089160 19 O 3.888954 4.767665 4.418142 3.708313 2.453423 20 O 3.746962 4.761729 3.927671 3.765855 2.738554 21 O 3.483559 3.510362 4.398069 3.872739 2.860033 22 O 3.331096 2.913202 4.280011 3.763691 4.229066 23 H 4.001138 3.561298 5.018375 4.225966 4.704810 16 17 18 19 20 16 H 0.000000 17 H 1.766986 0.000000 18 H 1.761750 1.773462 0.000000 19 O 2.799780 3.377056 2.654146 0.000000 20 O 2.530478 3.790675 2.913365 1.418959 0.000000 21 O 3.200822 2.566428 3.865442 3.624688 4.275964 22 O 4.398720 3.923445 5.264178 4.716101 5.282040 23 H 5.052653 4.339269 5.666174 5.053211 5.822194 21 22 23 21 O 0.000000 22 O 1.424664 0.000000 23 H 1.868674 0.962643 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 1.385979 -1.643330 -0.952424 2 1 0 0.824888 -2.525395 -0.651620 3 1 0 1.172823 -1.430134 -1.999970 4 1 0 2.450537 -1.847103 -0.851052 5 6 0 1.002529 -0.457301 -0.077374 6 6 0 -0.519080 -0.166016 -0.225966 7 1 0 -0.736583 -0.147857 -1.299427 8 6 0 -0.999165 1.094518 0.399803 9 1 0 0.929909 2.146765 0.085116 10 1 0 -0.931668 1.162902 1.478694 11 6 0 -1.894124 2.030160 -0.324991 12 1 0 -2.926220 1.655659 -0.314603 13 1 0 -1.906276 3.020659 0.129671 14 1 0 -1.607004 2.130672 -1.373777 15 6 0 1.430147 -0.679183 1.363911 16 1 0 1.148588 0.150729 2.006059 17 1 0 0.967261 -1.587459 1.745171 18 1 0 2.513119 -0.787618 1.404956 19 8 0 1.713105 0.624810 -0.694929 20 8 0 1.810651 1.751791 0.161719 21 8 0 -1.168740 -1.309532 0.349891 22 8 0 -2.563192 -1.208299 0.076171 23 1 0 -2.671686 -1.885067 -0.599770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5945508 1.1083057 0.7927173 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 612.8881834122 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 = 612.8726136154 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 -0.000017 -0.000040 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.152235939 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 -0.000005933 -0.000001616 0.000014343 2 1 0.000001657 0.000003224 -0.000001245 3 1 -0.000000572 -0.000000973 -0.000001488 4 1 0.000001327 0.000007155 -0.000000709 5 6 0.000019490 -0.000005289 0.000011496 6 6 -0.000036609 -0.000024558 0.000024457 7 1 0.000010795 0.000004160 -0.000012310 8 6 0.000009401 0.000008852 -0.000007798 9 1 -0.000021749 0.000002625 -0.000002049 10 1 0.000006781 0.000005034 -0.000001886 11 6 -0.000005222 -0.000002504 0.000007810 12 1 0.000002523 -0.000009749 -0.000002946 13 1 0.000000050 -0.000005251 0.000000469 14 1 0.000002610 0.000006524 -0.000002604 15 6 -0.000005352 -0.000004099 0.000003615 16 1 0.000005588 0.000000057 -0.000005842 17 1 -0.000002272 -0.000000389 -0.000006900 18 1 0.000000036 0.000000785 -0.000001002 19 8 -0.000015127 -0.000036027 -0.000033580 20 8 0.000027247 0.000034394 0.000033447 21 8 -0.000040418 0.000028983 -0.000029780 22 8 0.000052730 -0.000002328 0.000023921 23 1 -0.000006981 -0.000009009 -0.000009421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052730 RMS 0.000015958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048292 RMS 0.000009069 Search for a local minimum. Step number 13 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.22D-07 DEPred=-8.31D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 6.81D-03 DXMaxT set to 7.29D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00086 0.00173 0.00331 0.00425 0.00546 Eigenvalues --- 0.00588 0.00871 0.01053 0.01110 0.02163 Eigenvalues --- 0.04632 0.05036 0.05528 0.05582 0.05622 Eigenvalues --- 0.05696 0.05817 0.06969 0.07066 0.07294 Eigenvalues --- 0.07982 0.08466 0.15241 0.15916 0.15973 Eigenvalues --- 0.15984 0.16001 0.16008 0.16038 0.16054 Eigenvalues --- 0.16169 0.16323 0.16377 0.16725 0.17045 Eigenvalues --- 0.18187 0.19028 0.21877 0.23184 0.25032 Eigenvalues --- 0.28653 0.29523 0.30849 0.32137 0.33156 Eigenvalues --- 0.33258 0.33713 0.33865 0.33940 0.34109 Eigenvalues --- 0.34188 0.34281 0.34387 0.34449 0.34777 Eigenvalues --- 0.35008 0.35488 0.36222 0.39078 0.44042 Eigenvalues --- 0.45687 0.52732 0.55543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.74265360D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.89847 -0.92846 -0.14347 0.14936 0.02410 Iteration 1 RMS(Cart)= 0.00092020 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05567 0.00000 0.00002 -0.00001 0.00001 2.05568 R2 2.05992 0.00000 0.00003 -0.00001 0.00002 2.05994 R3 2.05718 0.00000 0.00002 -0.00001 0.00001 2.05720 R4 2.87798 -0.00001 -0.00001 0.00001 -0.00001 2.87797 R5 2.94107 0.00000 -0.00007 0.00001 -0.00006 2.94102 R6 2.87176 -0.00001 0.00005 -0.00005 0.00001 2.87176 R7 2.71046 0.00000 0.00004 0.00001 0.00004 2.71050 R8 2.07005 0.00001 0.00005 -0.00001 0.00004 2.07009 R9 2.80992 0.00000 -0.00003 0.00001 -0.00002 2.80990 R10 2.71312 -0.00002 0.00019 -0.00007 0.00012 2.71324 R11 2.04688 0.00000 0.00001 -0.00001 0.00000 2.04688 R12 2.80400 -0.00001 -0.00001 -0.00001 -0.00002 2.80399 R13 1.82980 0.00002 0.00004 -0.00001 0.00003 1.82983 R14 2.07490 0.00000 0.00003 -0.00002 0.00002 2.07492 R15 2.05968 0.00000 0.00000 -0.00003 -0.00003 2.05965 R16 2.06361 0.00000 0.00006 0.00000 0.00006 2.06367 R17 2.05310 0.00000 0.00002 -0.00002 0.00000 2.05310 R18 2.05676 0.00000 0.00003 -0.00002 0.00001 2.05677 R19 2.05821 0.00000 0.00002 -0.00001 0.00001 2.05823 R20 2.68144 0.00005 0.00001 0.00008 0.00009 2.68154 R21 2.69222 -0.00005 -0.00019 0.00000 -0.00019 2.69204 R22 1.81913 0.00001 0.00008 -0.00003 0.00006 1.81919 A1 1.90018 0.00000 0.00004 -0.00002 0.00001 1.90019 A2 1.90378 0.00000 0.00001 0.00001 0.00002 1.90380 A3 1.92061 0.00000 -0.00001 0.00003 0.00001 1.92062 A4 1.89370 0.00000 -0.00001 0.00000 -0.00002 1.89368 A5 1.92902 0.00000 -0.00002 0.00002 -0.00001 1.92902 A6 1.91610 -0.00001 0.00000 -0.00003 -0.00002 1.91608 A7 1.91458 0.00000 0.00002 -0.00001 0.00001 1.91460 A8 1.93947 -0.00001 -0.00002 -0.00002 -0.00005 1.93943 A9 1.78791 0.00000 -0.00004 0.00006 0.00002 1.78793 A10 1.97467 0.00001 0.00003 0.00000 0.00003 1.97470 A11 1.87763 -0.00001 0.00000 -0.00004 -0.00004 1.87759 A12 1.95962 0.00000 0.00000 0.00002 0.00002 1.95964 A13 1.86585 0.00000 0.00006 -0.00006 0.00000 1.86585 A14 2.01988 -0.00001 0.00003 -0.00002 0.00001 2.01989 A15 1.82868 0.00000 -0.00006 0.00001 -0.00005 1.82863 A16 1.91160 0.00000 0.00001 0.00001 0.00002 1.91162 A17 1.89274 0.00000 -0.00001 0.00000 -0.00001 1.89272 A18 1.93939 0.00001 -0.00003 0.00006 0.00003 1.93942 A19 2.04046 0.00000 0.00006 0.00000 0.00007 2.04052 A20 2.12201 -0.00001 -0.00006 -0.00007 -0.00013 2.12188 A21 2.07638 0.00000 0.00001 0.00004 0.00006 2.07643 A22 1.92544 -0.00001 0.00003 -0.00006 -0.00003 1.92541 A23 1.95627 0.00000 0.00000 0.00000 0.00000 1.95628 A24 1.94828 0.00000 0.00002 0.00000 0.00002 1.94830 A25 1.87081 0.00001 0.00006 0.00008 0.00014 1.87095 A26 1.86255 0.00000 -0.00009 -0.00002 -0.00011 1.86243 A27 1.89644 0.00000 -0.00002 0.00000 -0.00002 1.89642 A28 1.95639 0.00000 0.00000 0.00001 0.00001 1.95640 A29 1.91177 -0.00001 0.00001 -0.00004 -0.00004 1.91173 A30 1.90717 0.00000 -0.00002 0.00000 -0.00002 1.90716 A31 1.89674 0.00001 0.00002 0.00002 0.00004 1.89678 A32 1.88752 0.00000 -0.00002 0.00001 -0.00001 1.88751 A33 1.90349 0.00000 0.00001 0.00001 0.00002 1.90351 A34 1.95339 -0.00001 -0.00009 0.00008 -0.00001 1.95338 A35 1.78614 -0.00001 -0.00003 -0.00002 -0.00005 1.78609 A36 1.88519 0.00002 0.00011 0.00003 0.00013 1.88533 A37 1.76733 0.00001 0.00015 -0.00005 0.00010 1.76742 D1 -1.04797 0.00000 -0.00004 -0.00014 -0.00018 -1.04815 D2 1.14868 0.00000 0.00000 -0.00017 -0.00017 1.14851 D3 -3.03849 0.00000 -0.00003 -0.00012 -0.00015 -3.03864 D4 1.05132 0.00000 -0.00002 -0.00014 -0.00016 1.05115 D5 -3.03522 0.00000 0.00002 -0.00017 -0.00015 -3.03537 D6 -0.93920 0.00000 -0.00001 -0.00012 -0.00013 -0.93933 D7 3.13967 -0.00001 -0.00005 -0.00015 -0.00020 3.13947 D8 -0.94687 0.00000 -0.00001 -0.00018 -0.00019 -0.94705 D9 1.14915 0.00000 -0.00004 -0.00013 -0.00017 1.14898 D10 -0.84460 0.00000 -0.00022 -0.00001 -0.00023 -0.84483 D11 -2.97902 0.00000 -0.00030 0.00003 -0.00026 -2.97929 D12 1.16203 0.00000 -0.00024 -0.00003 -0.00027 1.16176 D13 -3.02101 0.00000 -0.00023 0.00003 -0.00021 -3.02122 D14 1.12775 0.00001 -0.00031 0.00007 -0.00023 1.12751 D15 -1.01438 0.00000 -0.00025 0.00001 -0.00024 -1.01463 D16 1.08745 0.00000 -0.00026 0.00003 -0.00023 1.08722 D17 -1.04698 0.00000 -0.00033 0.00008 -0.00026 -1.04723 D18 3.09408 0.00000 -0.00027 0.00001 -0.00026 3.09382 D19 -3.12420 0.00000 -0.00029 0.00007 -0.00022 -3.12441 D20 -1.01738 0.00000 -0.00025 0.00007 -0.00019 -1.01757 D21 1.06687 0.00000 -0.00025 0.00005 -0.00020 1.06667 D22 -0.96135 0.00000 -0.00025 0.00004 -0.00022 -0.96157 D23 1.14546 0.00000 -0.00022 0.00004 -0.00019 1.14528 D24 -3.05347 0.00000 -0.00022 0.00002 -0.00020 -3.05367 D25 1.16811 0.00000 -0.00022 0.00000 -0.00023 1.16788 D26 -3.00826 0.00000 -0.00019 0.00000 -0.00020 -3.00846 D27 -0.92401 0.00000 -0.00019 -0.00002 -0.00021 -0.92422 D28 -2.84996 0.00000 -0.00009 0.00000 -0.00009 -2.85005 D29 1.41576 0.00000 -0.00010 0.00000 -0.00010 1.41567 D30 -0.76800 0.00000 -0.00014 0.00001 -0.00012 -0.76812 D31 -1.13281 0.00000 0.00143 -0.00016 0.00127 -1.13154 D32 2.32770 0.00000 0.00136 -0.00009 0.00127 2.32897 D33 3.04043 0.00001 0.00132 -0.00007 0.00125 3.04168 D34 0.21776 0.00001 0.00126 -0.00001 0.00125 0.21901 D35 0.94965 0.00000 0.00135 -0.00012 0.00123 0.95089 D36 -1.87302 0.00000 0.00129 -0.00005 0.00124 -1.87178 D37 -2.99535 -0.00001 -0.00009 0.00002 -0.00007 -2.99543 D38 -1.00759 -0.00001 -0.00006 -0.00004 -0.00010 -1.00768 D39 1.09438 0.00000 -0.00008 0.00001 -0.00007 1.09432 D40 1.36463 -0.00001 -0.00151 -0.00121 -0.00273 1.36190 D41 -2.83525 -0.00001 -0.00143 -0.00115 -0.00257 -2.83782 D42 -0.70314 -0.00001 -0.00144 -0.00115 -0.00258 -0.70573 D43 -1.45168 0.00000 -0.00159 -0.00114 -0.00273 -1.45441 D44 0.63162 0.00000 -0.00150 -0.00107 -0.00257 0.62905 D45 2.76373 0.00000 -0.00151 -0.00107 -0.00258 2.76115 D46 -1.36117 0.00001 -0.00052 0.00071 0.00019 -1.36099 D47 1.86328 0.00000 -0.00105 0.00031 -0.00074 1.86255 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004655 0.001800 NO RMS Displacement 0.000920 0.001200 YES Predicted change in Energy=-5.659387D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385599 -1.650191 -0.933276 2 1 0 0.844703 -2.533331 -0.600343 3 1 0 1.148187 -1.465440 -1.981019 4 1 0 2.455081 -1.835050 -0.848828 5 6 0 1.000968 -0.449579 -0.078881 6 6 0 -0.527662 -0.185205 -0.203474 7 1 0 -0.766677 -0.195796 -1.272474 8 6 0 -1.015067 1.082273 0.402264 9 1 0 0.890312 2.156136 0.023582 10 1 0 -0.926197 1.177741 1.477543 11 6 0 -1.940115 1.985802 -0.325472 12 1 0 -2.965045 1.593872 -0.286614 13 1 0 -1.960940 2.985957 0.107170 14 1 0 -1.675036 2.067518 -1.381702 15 6 0 1.460620 -0.630431 1.358274 16 1 0 1.179047 0.210269 1.986226 17 1 0 1.019605 -1.536222 1.770159 18 1 0 2.545758 -0.721498 1.379872 19 8 0 1.681965 0.628230 -0.736069 20 8 0 1.778619 1.776800 0.091594 21 8 0 -1.147630 -1.324669 0.411944 22 8 0 -2.548606 -1.251457 0.164376 23 1 0 -2.659787 -1.945141 -0.493788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087819 0.000000 3 H 1.090074 1.771655 0.000000 4 H 1.088621 1.772754 1.768173 0.000000 5 C 1.522958 2.153686 2.161429 2.150998 0.000000 6 C 2.517809 2.748561 2.758104 3.469182 1.556319 7 H 2.619659 2.917598 2.404316 3.639554 2.147939 8 C 3.874690 4.187668 4.104942 4.702970 2.577298 9 H 3.955883 4.731011 4.147377 4.374833 2.610075 10 H 4.376488 4.607141 4.821942 5.091360 2.963881 11 C 4.964901 5.315386 4.918284 5.847269 3.826468 12 H 5.465366 5.625515 5.398989 6.438272 4.466330 13 H 5.811688 6.231754 5.817400 6.607366 4.539870 14 H 4.836314 5.303529 4.561969 5.707176 3.897963 15 C 2.509331 2.799386 3.456260 2.703953 1.519672 16 H 3.468065 3.785429 4.306737 3.721441 2.175265 17 H 2.730477 2.577615 3.754048 3.001497 2.144782 18 H 2.749381 3.177669 3.715137 2.493055 2.142026 19 O 2.306062 3.273362 2.493646 2.584215 1.434337 20 O 3.598485 4.464102 3.899396 3.793080 2.364438 21 O 2.886664 2.540665 3.319166 3.850917 2.371321 22 O 4.103876 3.707094 4.279578 5.138487 3.647144 23 H 4.079865 3.555106 4.116144 5.128357 3.976177 6 7 8 9 10 6 C 0.000000 7 H 1.095446 0.000000 8 C 1.486938 2.121299 0.000000 9 H 2.746649 3.155465 2.219696 0.000000 10 H 2.200516 3.078091 1.083160 2.524077 0.000000 11 C 2.592909 2.652007 1.483805 2.856951 2.220778 12 H 3.018752 3.001276 2.130423 3.908470 2.728061 13 H 3.493860 3.667866 2.146106 2.970729 2.493645 14 H 2.789166 2.441237 2.142149 2.926378 3.086705 15 C 2.567207 3.474277 3.158534 3.141911 2.996766 16 H 2.804291 3.817049 2.843143 2.778801 2.372091 17 H 2.848598 3.774277 3.587136 4.086655 3.352217 18 H 3.498644 4.275925 4.109596 3.586195 3.958677 19 O 2.414080 2.638673 2.962421 1.881032 3.464758 20 O 3.042279 3.497192 2.895438 0.968302 3.097702 21 O 1.435785 2.063188 2.410609 4.052164 2.728843 22 O 2.314395 2.520760 2.802612 4.843312 3.202752 23 H 2.779859 2.692661 3.559951 5.448977 4.079690 11 12 13 14 15 11 C 0.000000 12 H 1.097998 0.000000 13 H 1.089919 1.761021 0.000000 14 H 1.092047 1.757180 1.772572 0.000000 15 C 4.609194 5.219166 5.133283 4.961727 0.000000 16 H 4.269149 4.924800 4.592909 4.789374 1.086455 17 H 5.055320 5.468568 5.665623 5.493838 1.088394 18 H 5.510057 6.205406 5.972882 5.763680 1.089167 19 O 3.889866 4.767513 4.420485 3.709157 2.453465 20 O 3.747880 4.762232 3.930217 3.766013 2.738679 21 O 3.482963 3.508399 4.397256 3.873275 2.860153 22 O 3.330174 2.910793 4.278353 3.764184 4.229061 23 H 3.999821 3.558190 5.016499 4.226057 4.704929 16 17 18 19 20 16 H 0.000000 17 H 1.767014 0.000000 18 H 1.761748 1.773484 0.000000 19 O 2.799733 3.377092 2.654262 0.000000 20 O 2.530442 3.790752 2.913702 1.419007 0.000000 21 O 3.201223 2.566400 3.865465 3.624686 4.276058 22 O 4.398998 3.923233 5.264108 4.716117 5.282094 23 H 5.053011 4.339424 5.666181 5.052895 5.821939 21 22 23 21 O 0.000000 22 O 1.424565 0.000000 23 H 1.868678 0.962673 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 1.386188 -1.643380 -0.952024 2 1 0 0.825241 -2.525433 -0.650908 3 1 0 1.172915 -1.430512 -1.999623 4 1 0 2.450793 -1.846960 -0.850694 5 6 0 1.002678 -0.457136 -0.077297 6 6 0 -0.518900 -0.165912 -0.226015 7 1 0 -0.736326 -0.147787 -1.299513 8 6 0 -0.999089 1.094593 0.399709 9 1 0 0.929739 2.146895 0.084546 10 1 0 -0.930593 1.163526 1.478501 11 6 0 -1.895298 2.029302 -0.324727 12 1 0 -2.926666 1.652743 -0.315565 13 1 0 -1.909628 3.019290 0.130950 14 1 0 -1.607643 2.131469 -1.373241 15 6 0 1.430284 -0.678691 1.364045 16 1 0 1.148898 0.151448 2.005975 17 1 0 0.967239 -1.586800 1.745528 18 1 0 2.513245 -0.787296 1.405084 19 8 0 1.713226 0.624873 -0.695119 20 8 0 1.810593 1.752149 0.161239 21 8 0 -1.168532 -1.309536 0.349814 22 8 0 -2.562921 -1.208537 0.076202 23 1 0 -2.671307 -1.884834 -0.600270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5947542 1.1081979 0.7926902 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 612.8877107355 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 = 612.8721404668 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000015 -0.000099 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.152236032 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 -0.000000914 0.000001876 0.000003003 2 1 0.000003825 0.000006366 -0.000002433 3 1 0.000000045 -0.000003814 0.000003582 4 1 -0.000002864 0.000005956 -0.000000530 5 6 0.000023143 0.000005973 0.000008079 6 6 -0.000040786 -0.000040505 0.000017926 7 1 0.000008853 0.000002883 0.000000272 8 6 0.000006926 0.000009122 -0.000002683 9 1 -0.000010571 0.000002133 -0.000000998 10 1 -0.000000015 -0.000000345 -0.000002445 11 6 -0.000010315 0.000005384 -0.000003285 12 1 0.000008748 -0.000004889 0.000000868 13 1 0.000001768 -0.000007562 -0.000001728 14 1 0.000000964 0.000001051 0.000006056 15 6 -0.000002151 -0.000002752 -0.000000785 16 1 0.000005385 -0.000002141 -0.000004981 17 1 0.000000836 0.000004059 -0.000004918 18 1 -0.000004772 0.000000344 0.000000298 19 8 -0.000011025 -0.000027744 -0.000013111 20 8 0.000011590 0.000013794 0.000016796 21 8 0.000008592 0.000035755 -0.000022072 22 8 0.000004567 -0.000013927 -0.000006865 23 1 -0.000001829 0.000008983 0.000009953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040786 RMS 0.000011544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037832 RMS 0.000006180 Search for a local minimum. Step number 14 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -9.27D-08 DEPred=-5.66D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 7.27D-03 DXMaxT set to 7.29D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00088 0.00144 0.00327 0.00416 0.00550 Eigenvalues --- 0.00606 0.00855 0.00995 0.01076 0.02089 Eigenvalues --- 0.04586 0.05062 0.05519 0.05575 0.05621 Eigenvalues --- 0.05691 0.05820 0.06979 0.07066 0.07292 Eigenvalues --- 0.07989 0.08410 0.15243 0.15834 0.15928 Eigenvalues --- 0.15983 0.16001 0.16015 0.16027 0.16087 Eigenvalues --- 0.16167 0.16223 0.16345 0.16729 0.16869 Eigenvalues --- 0.18113 0.19048 0.21859 0.23022 0.24594 Eigenvalues --- 0.28730 0.29612 0.30674 0.31548 0.33168 Eigenvalues --- 0.33263 0.33747 0.33838 0.33905 0.34100 Eigenvalues --- 0.34189 0.34280 0.34381 0.34452 0.34789 Eigenvalues --- 0.35023 0.35739 0.37734 0.39703 0.42637 Eigenvalues --- 0.44632 0.52920 0.59191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.42149408D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.56281 -0.73972 -0.01360 0.19678 -0.00628 Iteration 1 RMS(Cart)= 0.00043378 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05568 -0.00001 0.00000 -0.00001 -0.00002 2.05566 R2 2.05994 0.00000 0.00000 -0.00001 0.00000 2.05994 R3 2.05720 0.00000 0.00000 -0.00001 -0.00001 2.05719 R4 2.87797 -0.00001 -0.00001 -0.00002 -0.00003 2.87794 R5 2.94102 0.00001 0.00001 0.00002 0.00004 2.94105 R6 2.87176 -0.00001 -0.00002 0.00000 -0.00002 2.87175 R7 2.71050 -0.00001 0.00000 -0.00003 -0.00003 2.71047 R8 2.07009 0.00000 0.00002 -0.00001 0.00001 2.07010 R9 2.80990 0.00000 0.00000 0.00002 0.00002 2.80992 R10 2.71324 -0.00004 -0.00003 -0.00007 -0.00010 2.71314 R11 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R12 2.80399 -0.00001 -0.00001 0.00001 -0.00001 2.80398 R13 1.82983 0.00001 0.00003 0.00001 0.00004 1.82987 R14 2.07492 -0.00001 0.00000 -0.00001 -0.00001 2.07490 R15 2.05965 -0.00001 -0.00001 -0.00002 -0.00003 2.05962 R16 2.06367 -0.00001 0.00001 0.00000 0.00001 2.06368 R17 2.05310 -0.00001 -0.00001 -0.00001 -0.00001 2.05309 R18 2.05677 -0.00001 0.00000 0.00000 -0.00001 2.05676 R19 2.05823 0.00000 0.00000 -0.00001 -0.00001 2.05822 R20 2.68154 0.00002 0.00008 -0.00002 0.00007 2.68160 R21 2.69204 0.00000 -0.00009 0.00004 -0.00005 2.69199 R22 1.81919 -0.00001 0.00002 -0.00003 -0.00001 1.81918 A1 1.90019 0.00000 0.00000 -0.00001 -0.00001 1.90018 A2 1.90380 0.00000 0.00002 0.00000 0.00003 1.90383 A3 1.92062 0.00000 0.00001 -0.00001 0.00000 1.92062 A4 1.89368 0.00000 -0.00001 0.00000 -0.00001 1.89368 A5 1.92902 0.00000 0.00001 0.00002 0.00003 1.92905 A6 1.91608 -0.00001 -0.00003 -0.00001 -0.00004 1.91604 A7 1.91460 0.00000 0.00001 0.00000 0.00001 1.91460 A8 1.93943 0.00000 -0.00003 0.00000 -0.00003 1.93940 A9 1.78793 0.00000 0.00003 -0.00004 -0.00001 1.78792 A10 1.97470 0.00000 0.00001 0.00002 0.00003 1.97473 A11 1.87759 0.00000 -0.00005 0.00000 -0.00005 1.87754 A12 1.95964 0.00000 0.00003 0.00002 0.00005 1.95969 A13 1.86585 0.00000 -0.00004 -0.00002 -0.00007 1.86578 A14 2.01989 -0.00001 -0.00004 -0.00002 -0.00006 2.01983 A15 1.82863 0.00001 0.00000 0.00002 0.00002 1.82865 A16 1.91162 0.00000 0.00000 -0.00001 -0.00001 1.91161 A17 1.89272 0.00000 0.00004 0.00004 0.00007 1.89279 A18 1.93942 0.00000 0.00005 0.00000 0.00005 1.93947 A19 2.04052 0.00000 -0.00001 0.00000 -0.00001 2.04052 A20 2.12188 0.00000 -0.00005 -0.00004 -0.00008 2.12180 A21 2.07643 0.00000 -0.00001 0.00003 0.00002 2.07645 A22 1.92541 -0.00001 -0.00005 -0.00002 -0.00007 1.92534 A23 1.95628 0.00000 0.00000 0.00000 0.00000 1.95628 A24 1.94830 0.00000 0.00002 -0.00002 0.00000 1.94830 A25 1.87095 0.00001 0.00005 0.00004 0.00009 1.87105 A26 1.86243 0.00000 -0.00001 -0.00001 -0.00002 1.86242 A27 1.89642 0.00000 -0.00001 0.00001 0.00000 1.89642 A28 1.95640 0.00000 0.00000 0.00000 0.00001 1.95641 A29 1.91173 0.00000 -0.00004 0.00001 -0.00002 1.91171 A30 1.90716 0.00000 -0.00001 0.00001 0.00000 1.90716 A31 1.89678 0.00000 0.00003 0.00000 0.00003 1.89681 A32 1.88751 0.00000 -0.00001 -0.00001 -0.00002 1.88749 A33 1.90351 0.00000 0.00001 -0.00001 0.00001 1.90352 A34 1.95338 -0.00001 -0.00001 -0.00002 -0.00003 1.95335 A35 1.78609 0.00000 -0.00005 0.00000 -0.00005 1.78605 A36 1.88533 0.00001 0.00010 -0.00003 0.00007 1.88540 A37 1.76742 0.00001 0.00007 -0.00001 0.00006 1.76748 D1 -1.04815 0.00000 -0.00026 -0.00014 -0.00039 -1.04855 D2 1.14851 0.00000 -0.00025 -0.00012 -0.00037 1.14814 D3 -3.03864 0.00000 -0.00022 -0.00011 -0.00033 -3.03897 D4 1.05115 0.00000 -0.00024 -0.00014 -0.00038 1.05077 D5 -3.03537 0.00000 -0.00024 -0.00012 -0.00036 -3.03573 D6 -0.93933 0.00000 -0.00021 -0.00012 -0.00032 -0.93965 D7 3.13947 0.00000 -0.00027 -0.00013 -0.00040 3.13907 D8 -0.94705 0.00000 -0.00026 -0.00011 -0.00037 -0.94743 D9 1.14898 0.00000 -0.00023 -0.00010 -0.00034 1.14865 D10 -0.84483 0.00000 -0.00020 0.00007 -0.00013 -0.84496 D11 -2.97929 0.00000 -0.00014 0.00011 -0.00003 -2.97932 D12 1.16176 0.00000 -0.00018 0.00011 -0.00007 1.16169 D13 -3.02122 0.00000 -0.00018 0.00006 -0.00012 -3.02134 D14 1.12751 0.00000 -0.00012 0.00010 -0.00002 1.12749 D15 -1.01463 0.00000 -0.00016 0.00010 -0.00006 -1.01469 D16 1.08722 0.00000 -0.00019 0.00002 -0.00017 1.08705 D17 -1.04723 0.00000 -0.00013 0.00006 -0.00007 -1.04730 D18 3.09382 0.00000 -0.00017 0.00006 -0.00011 3.09371 D19 -3.12441 0.00000 -0.00019 -0.00013 -0.00032 -3.12473 D20 -1.01757 0.00000 -0.00017 -0.00012 -0.00029 -1.01786 D21 1.06667 0.00000 -0.00017 -0.00012 -0.00029 1.06638 D22 -0.96157 0.00000 -0.00018 -0.00012 -0.00030 -0.96187 D23 1.14528 0.00000 -0.00016 -0.00011 -0.00028 1.14500 D24 -3.05367 0.00000 -0.00017 -0.00011 -0.00028 -3.05395 D25 1.16788 0.00000 -0.00022 -0.00009 -0.00031 1.16757 D26 -3.00846 0.00000 -0.00020 -0.00008 -0.00028 -3.00875 D27 -0.92422 0.00000 -0.00021 -0.00008 -0.00029 -0.92451 D28 -2.85005 0.00000 -0.00001 0.00004 0.00003 -2.85002 D29 1.41567 0.00000 -0.00002 0.00006 0.00005 1.41571 D30 -0.76812 0.00000 -0.00002 0.00003 0.00001 -0.76811 D31 -1.13154 0.00000 0.00025 -0.00022 0.00003 -1.13152 D32 2.32897 0.00000 0.00046 -0.00019 0.00026 2.32923 D33 3.04168 0.00000 0.00033 -0.00017 0.00016 3.04184 D34 0.21901 0.00001 0.00054 -0.00014 0.00040 0.21941 D35 0.95089 0.00000 0.00025 -0.00021 0.00005 0.95093 D36 -1.87178 0.00000 0.00046 -0.00018 0.00028 -1.87150 D37 -2.99543 0.00000 -0.00022 0.00003 -0.00019 -2.99562 D38 -1.00768 0.00000 -0.00026 0.00002 -0.00023 -1.00792 D39 1.09432 0.00000 -0.00020 0.00004 -0.00016 1.09415 D40 1.36190 0.00000 -0.00083 -0.00055 -0.00139 1.36052 D41 -2.83782 0.00000 -0.00080 -0.00051 -0.00131 -2.83914 D42 -0.70573 0.00000 -0.00080 -0.00051 -0.00132 -0.70704 D43 -1.45441 0.00000 -0.00062 -0.00052 -0.00114 -1.45555 D44 0.62905 0.00000 -0.00059 -0.00048 -0.00107 0.62798 D45 2.76115 0.00000 -0.00059 -0.00048 -0.00107 2.76007 D46 -1.36099 0.00000 0.00046 -0.00017 0.00029 -1.36069 D47 1.86255 0.00000 -0.00001 0.00008 0.00007 1.86262 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001899 0.001800 NO RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-1.552238D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385590 -1.650245 -0.933214 2 1 0 0.844958 -2.533430 -0.599998 3 1 0 1.147860 -1.465719 -1.980922 4 1 0 2.455132 -1.834856 -0.849027 5 6 0 1.000993 -0.449595 -0.078888 6 6 0 -0.527645 -0.185158 -0.203515 7 1 0 -0.766551 -0.195663 -1.272545 8 6 0 -1.014934 1.082373 0.402229 9 1 0 0.890257 2.155935 0.023685 10 1 0 -0.926020 1.177840 1.477503 11 6 0 -1.940164 1.985744 -0.325465 12 1 0 -2.964802 1.592983 -0.287512 13 1 0 -1.961945 2.985581 0.107825 14 1 0 -1.674496 2.068351 -1.381482 15 6 0 1.460658 -0.630421 1.358256 16 1 0 1.179398 0.210439 1.986122 17 1 0 1.019380 -1.536033 1.770242 18 1 0 2.545766 -0.721819 1.379809 19 8 0 1.681970 0.628148 -0.736167 20 8 0 1.778674 1.776769 0.091480 21 8 0 -1.147671 -1.324562 0.411830 22 8 0 -2.548653 -1.251216 0.164492 23 1 0 -2.660055 -1.944856 -0.493674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087811 0.000000 3 H 1.090072 1.771640 0.000000 4 H 1.088618 1.772761 1.768165 0.000000 5 C 1.522941 2.153665 2.161437 2.150950 0.000000 6 C 2.517818 2.748748 2.757957 3.469171 1.556339 7 H 2.619669 2.917950 2.404123 3.639445 2.147908 8 C 3.874677 4.187802 4.104858 4.702895 2.577277 9 H 3.955757 4.730874 4.147431 4.374571 2.609898 10 H 4.376432 4.607157 4.821834 5.091293 2.963827 11 C 4.964919 5.315563 4.918234 5.847198 3.826497 12 H 5.464556 5.624874 5.397896 6.437474 4.465779 13 H 5.812111 6.232110 5.817888 6.607779 4.540296 14 H 4.836634 5.304220 4.562310 5.707220 3.898082 15 C 2.509285 2.799158 3.456251 2.704023 1.519662 16 H 3.468023 3.785324 4.306731 3.721397 2.175256 17 H 2.730536 2.577452 3.754022 3.001874 2.144753 18 H 2.749193 3.177156 3.715110 2.492946 2.142015 19 O 2.306023 3.273333 2.493786 2.583971 1.434320 20 O 3.598463 4.464054 3.899552 3.792885 2.364425 21 O 2.886629 2.540812 3.318833 3.851020 2.371314 22 O 4.103956 3.707440 4.279372 5.138650 3.647166 23 H 4.080103 3.555677 4.116029 5.128695 3.976321 6 7 8 9 10 6 C 0.000000 7 H 1.095451 0.000000 8 C 1.486947 2.121305 0.000000 9 H 2.746412 3.155192 2.219365 0.000000 10 H 2.200520 3.078101 1.083160 2.523711 0.000000 11 C 2.592855 2.651955 1.483802 2.856948 2.220786 12 H 3.018042 3.000309 2.130365 3.908355 2.728417 13 H 3.493957 3.668065 2.146090 2.971607 2.493409 14 H 2.789476 2.441719 2.142148 2.925768 3.086588 15 C 2.567242 3.474275 3.158513 3.141690 2.996708 16 H 2.804461 3.817138 2.843251 2.778438 2.372202 17 H 2.848484 3.774214 3.586912 4.086289 3.351922 18 H 3.498681 4.275893 4.109666 3.586259 3.958730 19 O 2.414038 2.638488 2.962356 1.881041 3.464694 20 O 3.042250 3.497031 2.895340 0.968323 3.097604 21 O 1.435731 2.063197 2.410611 4.051871 2.728883 22 O 2.314386 2.520943 2.802579 4.842995 3.202694 23 H 2.779911 2.692893 3.559942 5.448749 4.079663 11 12 13 14 15 11 C 0.000000 12 H 1.097991 0.000000 13 H 1.089902 1.761063 0.000000 14 H 1.092051 1.757166 1.772561 0.000000 15 C 4.609211 5.218887 5.133543 4.961726 0.000000 16 H 4.269287 4.924961 4.593196 4.789291 1.086448 17 H 5.055077 5.467980 5.665414 5.493807 1.088389 18 H 5.510211 6.205210 5.973459 5.763713 1.089163 19 O 3.889935 4.767042 4.421303 3.708973 2.453484 20 O 3.747969 4.762141 3.931123 3.765504 2.738689 21 O 3.482783 3.507579 4.396907 3.873676 2.860233 22 O 3.329899 2.909803 4.277602 3.764799 4.229070 23 H 3.999520 3.556920 5.015812 4.226744 4.705068 16 17 18 19 20 16 H 0.000000 17 H 1.767024 0.000000 18 H 1.761726 1.773481 0.000000 19 O 2.799628 3.377098 2.654413 0.000000 20 O 2.530255 3.790702 2.913960 1.419042 0.000000 21 O 3.201542 2.566342 3.865457 3.624616 4.276023 22 O 4.399220 3.923062 5.264063 4.716075 5.282025 23 H 5.053324 4.339435 5.666245 5.052953 5.821960 21 22 23 21 O 0.000000 22 O 1.424537 0.000000 23 H 1.868692 0.962668 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 1.386345 -1.643308 -0.951947 2 1 0 0.825737 -2.525475 -0.650565 3 1 0 1.172744 -1.430667 -1.999522 4 1 0 2.451038 -1.846532 -0.850858 5 6 0 1.002741 -0.457074 -0.077277 6 6 0 -0.518869 -0.165934 -0.226044 7 1 0 -0.736170 -0.147731 -1.299571 8 6 0 -0.999076 1.094565 0.399699 9 1 0 0.929458 2.146761 0.084706 10 1 0 -0.930558 1.163488 1.478490 11 6 0 -1.895551 2.029040 -0.324702 12 1 0 -2.926585 1.651565 -0.316480 13 1 0 -1.910958 3.018701 0.131609 14 1 0 -1.607292 2.132127 -1.372965 15 6 0 1.430361 -0.678583 1.364058 16 1 0 1.149201 0.151676 2.005920 17 1 0 0.967138 -1.586562 1.745621 18 1 0 2.513298 -0.787411 1.405060 19 8 0 1.713172 0.624950 -0.695165 20 8 0 1.810468 1.752273 0.161197 21 8 0 -1.168454 -1.309568 0.349685 22 8 0 -2.562857 -1.208573 0.076287 23 1 0 -2.671386 -1.884825 -0.600200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5948369 1.1081868 0.7926989 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 612.8922848554 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 = 612.8767142775 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000037 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.152236059 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 0.000000036 -0.000002720 -0.000001616 2 1 0.000001982 0.000000687 -0.000001649 3 1 0.000000138 -0.000002223 0.000002318 4 1 -0.000001592 0.000001964 -0.000000164 5 6 0.000010809 0.000004781 -0.000000670 6 6 -0.000018233 -0.000020960 0.000007783 7 1 0.000002708 0.000000495 0.000002866 8 6 0.000001707 0.000003581 0.000001834 9 1 0.000001779 0.000000526 0.000001544 10 1 -0.000000078 -0.000000989 -0.000001153 11 6 -0.000005833 0.000004181 -0.000003141 12 1 0.000003852 -0.000001335 0.000000284 13 1 0.000000718 -0.000003228 -0.000000776 14 1 -0.000000120 -0.000000647 0.000002878 15 6 -0.000001071 -0.000000476 -0.000002303 16 1 0.000001294 -0.000000001 -0.000002042 17 1 0.000000897 0.000002483 -0.000001945 18 1 -0.000001581 -0.000000342 0.000000669 19 8 -0.000002220 -0.000006717 0.000004852 20 8 -0.000002152 0.000006594 0.000000135 21 8 0.000016199 0.000013585 -0.000008936 22 8 -0.000012492 -0.000004599 -0.000007540 23 1 0.000003251 0.000005362 0.000006773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020960 RMS 0.000005571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018900 RMS 0.000002962 Search for a local minimum. Step number 15 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.73D-08 DEPred=-1.55D-08 R= 1.76D+00 Trust test= 1.76D+00 RLast= 3.42D-03 DXMaxT set to 7.29D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00090 0.00134 0.00304 0.00388 0.00555 Eigenvalues --- 0.00605 0.00828 0.01022 0.01072 0.02094 Eigenvalues --- 0.04485 0.05047 0.05514 0.05577 0.05622 Eigenvalues --- 0.05693 0.05819 0.07020 0.07066 0.07293 Eigenvalues --- 0.08015 0.08362 0.15232 0.15551 0.15930 Eigenvalues --- 0.15986 0.16001 0.16013 0.16041 0.16074 Eigenvalues --- 0.16111 0.16216 0.16346 0.16738 0.17292 Eigenvalues --- 0.18120 0.19072 0.21814 0.22509 0.25109 Eigenvalues --- 0.28831 0.29770 0.30471 0.31541 0.33173 Eigenvalues --- 0.33257 0.33740 0.33839 0.33889 0.34098 Eigenvalues --- 0.34188 0.34279 0.34369 0.34459 0.34795 Eigenvalues --- 0.35029 0.35740 0.37924 0.38590 0.41566 Eigenvalues --- 0.44820 0.53053 0.56544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.66023097D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.33658 -0.33351 -0.14023 0.16421 -0.02705 Iteration 1 RMS(Cart)= 0.00014814 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05566 0.00000 -0.00001 0.00000 0.00000 2.05566 R2 2.05994 0.00000 0.00000 0.00000 -0.00001 2.05993 R3 2.05719 0.00000 0.00000 0.00000 -0.00001 2.05718 R4 2.87794 0.00000 -0.00001 0.00002 0.00001 2.87795 R5 2.94105 0.00001 0.00003 0.00001 0.00003 2.94109 R6 2.87175 -0.00001 -0.00001 -0.00001 -0.00002 2.87172 R7 2.71047 0.00000 -0.00002 0.00000 -0.00002 2.71046 R8 2.07010 0.00000 0.00000 -0.00001 -0.00001 2.07010 R9 2.80992 0.00000 0.00001 0.00000 0.00001 2.80994 R10 2.71314 -0.00002 -0.00007 -0.00001 -0.00008 2.71306 R11 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R12 2.80398 0.00000 0.00000 0.00001 0.00001 2.80399 R13 1.82987 0.00000 0.00001 -0.00001 0.00001 1.82987 R14 2.07490 0.00000 -0.00001 0.00000 -0.00001 2.07489 R15 2.05962 0.00000 -0.00001 0.00000 -0.00001 2.05960 R16 2.06368 0.00000 -0.00001 0.00000 0.00000 2.06367 R17 2.05309 0.00000 -0.00001 0.00000 0.00000 2.05308 R18 2.05676 0.00000 -0.00001 0.00000 -0.00001 2.05675 R19 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R20 2.68160 0.00001 0.00003 0.00000 0.00003 2.68163 R21 2.69199 0.00001 0.00000 0.00003 0.00002 2.69201 R22 1.81918 -0.00001 -0.00001 0.00000 -0.00001 1.81917 A1 1.90018 0.00000 -0.00001 0.00000 -0.00001 1.90017 A2 1.90383 0.00000 0.00001 0.00000 0.00000 1.90383 A3 1.92062 0.00000 0.00000 0.00001 0.00001 1.92063 A4 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A5 1.92905 0.00000 0.00002 0.00000 0.00002 1.92907 A6 1.91604 0.00000 -0.00002 0.00000 -0.00002 1.91601 A7 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A8 1.93940 0.00000 -0.00001 0.00000 -0.00001 1.93939 A9 1.78792 0.00000 0.00000 0.00002 0.00002 1.78794 A10 1.97473 0.00000 0.00001 -0.00001 0.00000 1.97473 A11 1.87754 0.00000 -0.00002 0.00001 -0.00001 1.87753 A12 1.95969 0.00000 0.00002 -0.00002 0.00000 1.95970 A13 1.86578 0.00000 -0.00003 0.00000 -0.00003 1.86575 A14 2.01983 0.00000 -0.00003 -0.00001 -0.00003 2.01980 A15 1.82865 0.00000 0.00001 0.00002 0.00002 1.82868 A16 1.91161 0.00000 0.00000 0.00000 -0.00001 1.91160 A17 1.89279 0.00000 0.00003 -0.00001 0.00003 1.89282 A18 1.93947 0.00000 0.00002 0.00000 0.00002 1.93949 A19 2.04052 0.00000 -0.00001 0.00000 -0.00001 2.04051 A20 2.12180 0.00000 -0.00002 -0.00001 -0.00002 2.12178 A21 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A22 1.92534 0.00000 -0.00003 0.00000 -0.00003 1.92531 A23 1.95628 0.00000 0.00000 0.00000 0.00000 1.95627 A24 1.94830 0.00000 0.00000 0.00000 0.00000 1.94830 A25 1.87105 0.00000 0.00002 0.00001 0.00003 1.87108 A26 1.86242 0.00000 0.00001 -0.00001 0.00000 1.86242 A27 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A28 1.95641 0.00000 0.00000 -0.00002 -0.00001 1.95640 A29 1.91171 0.00000 -0.00001 0.00000 -0.00001 1.91170 A30 1.90716 0.00000 0.00000 0.00001 0.00001 1.90717 A31 1.89681 0.00000 0.00001 0.00000 0.00002 1.89682 A32 1.88749 0.00000 -0.00001 0.00000 0.00000 1.88749 A33 1.90352 0.00000 0.00000 0.00000 0.00000 1.90352 A34 1.95335 0.00001 0.00000 0.00002 0.00002 1.95337 A35 1.78605 0.00000 -0.00002 0.00002 0.00001 1.78605 A36 1.88540 0.00000 0.00001 -0.00001 0.00000 1.88540 A37 1.76748 0.00000 0.00000 -0.00003 -0.00003 1.76745 D1 -1.04855 0.00000 -0.00016 -0.00006 -0.00022 -1.04876 D2 1.14814 0.00000 -0.00016 -0.00007 -0.00023 1.14792 D3 -3.03897 0.00000 -0.00013 -0.00008 -0.00022 -3.03919 D4 1.05077 0.00000 -0.00016 -0.00005 -0.00021 1.05056 D5 -3.03573 0.00000 -0.00016 -0.00007 -0.00022 -3.03595 D6 -0.93965 0.00000 -0.00013 -0.00008 -0.00021 -0.93987 D7 3.13907 0.00000 -0.00016 -0.00006 -0.00022 3.13885 D8 -0.94743 0.00000 -0.00016 -0.00007 -0.00023 -0.94765 D9 1.14865 0.00000 -0.00014 -0.00008 -0.00022 1.14843 D10 -0.84496 0.00000 -0.00003 -0.00009 -0.00011 -0.84508 D11 -2.97932 0.00000 0.00002 -0.00008 -0.00006 -2.97938 D12 1.16169 0.00000 0.00000 -0.00008 -0.00008 1.16161 D13 -3.02134 0.00000 -0.00002 -0.00008 -0.00010 -3.02144 D14 1.12749 0.00000 0.00003 -0.00007 -0.00004 1.12745 D15 -1.01469 0.00000 0.00001 -0.00008 -0.00007 -1.01476 D16 1.08705 0.00000 -0.00004 -0.00005 -0.00009 1.08696 D17 -1.04730 0.00000 0.00001 -0.00005 -0.00003 -1.04734 D18 3.09371 0.00000 -0.00001 -0.00005 -0.00006 3.09365 D19 -3.12473 0.00000 -0.00010 -0.00009 -0.00019 -3.12492 D20 -1.01786 0.00000 -0.00009 -0.00010 -0.00019 -1.01805 D21 1.06638 0.00000 -0.00009 -0.00009 -0.00019 1.06619 D22 -0.96187 0.00000 -0.00010 -0.00010 -0.00020 -0.96207 D23 1.14500 0.00000 -0.00010 -0.00010 -0.00020 1.14480 D24 -3.05395 0.00000 -0.00010 -0.00010 -0.00020 -3.05415 D25 1.16757 0.00000 -0.00011 -0.00011 -0.00022 1.16735 D26 -3.00875 0.00000 -0.00010 -0.00011 -0.00021 -3.00896 D27 -0.92451 0.00000 -0.00010 -0.00011 -0.00021 -0.92472 D28 -2.85002 0.00000 0.00002 -0.00003 -0.00001 -2.85003 D29 1.41571 0.00000 0.00003 -0.00004 -0.00002 1.41570 D30 -0.76811 0.00000 0.00002 -0.00002 -0.00001 -0.76812 D31 -1.13152 0.00000 -0.00016 0.00008 -0.00008 -1.13160 D32 2.32923 0.00000 -0.00004 0.00004 0.00000 2.32924 D33 3.04184 0.00000 -0.00009 0.00009 -0.00001 3.04184 D34 0.21941 0.00000 0.00003 0.00005 0.00007 0.21948 D35 0.95093 0.00000 -0.00015 0.00010 -0.00005 0.95088 D36 -1.87150 0.00000 -0.00003 0.00006 0.00003 -1.87147 D37 -2.99562 0.00000 -0.00009 0.00005 -0.00004 -2.99566 D38 -1.00792 0.00000 -0.00011 0.00006 -0.00005 -1.00797 D39 1.09415 0.00000 -0.00008 0.00005 -0.00003 1.09412 D40 1.36052 0.00000 -0.00021 -0.00009 -0.00030 1.36021 D41 -2.83914 0.00000 -0.00020 -0.00008 -0.00028 -2.83942 D42 -0.70704 0.00000 -0.00020 -0.00008 -0.00028 -0.70733 D43 -1.45555 0.00000 -0.00008 -0.00013 -0.00022 -1.45577 D44 0.62798 0.00000 -0.00008 -0.00012 -0.00020 0.62778 D45 2.76007 0.00000 -0.00007 -0.00012 -0.00020 2.75988 D46 -1.36069 0.00000 0.00019 0.00001 0.00021 -1.36049 D47 1.86262 0.00000 0.00003 0.00020 0.00023 1.86285 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000447 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-3.004496D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5229 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5563 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5197 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4343 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0955 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4869 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4357 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0832 -DE/DX = 0.0 ! ! R12 R(8,11) 1.4838 -DE/DX = 0.0 ! ! R13 R(9,20) 0.9683 -DE/DX = 0.0 ! ! R14 R(11,12) 1.098 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0921 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0864 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.419 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4245 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9627 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8724 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0814 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.0434 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4998 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5265 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7809 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.6986 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.1195 -DE/DX = 0.0 ! ! A9 A(1,5,19) 102.4402 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.1439 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.5753 -DE/DX = 0.0 ! ! A12 A(15,5,19) 112.2822 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.9013 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.7277 -DE/DX = 0.0 ! ! A15 A(5,6,21) 104.774 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.5271 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.4491 -DE/DX = 0.0 ! ! A18 A(8,6,21) 111.1235 -DE/DX = 0.0 ! ! A19 A(6,8,10) 116.9131 -DE/DX = 0.0 ! ! A20 A(6,8,11) 121.5702 -DE/DX = 0.0 ! ! A21 A(10,8,11) 118.9719 -DE/DX = 0.0 ! ! A22 A(8,11,12) 110.3139 -DE/DX = 0.0 ! ! A23 A(8,11,13) 112.0864 -DE/DX = 0.0 ! ! A24 A(8,11,14) 111.6294 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.203 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.7086 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6569 -DE/DX = 0.0 ! ! A28 A(5,15,16) 112.094 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.5327 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.2719 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.679 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.1452 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.0636 -DE/DX = 0.0 ! ! A34 A(5,19,20) 111.9186 -DE/DX = 0.0 ! ! A35 A(9,20,19) 102.3329 -DE/DX = 0.0 ! ! A36 A(6,21,22) 108.0253 -DE/DX = 0.0 ! ! A37 A(21,22,23) 101.269 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.0773 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 65.7838 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -174.1201 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.2046 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -173.9343 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -53.8382 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 179.8554 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -54.2835 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 65.8126 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -48.4129 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -170.7024 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 66.56 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -173.1102 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 64.6003 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -58.1373 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 62.2835 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -60.006 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 177.2564 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -179.0338 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -58.3191 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 61.0988 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -55.1112 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 65.6035 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.9786 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 66.8968 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -172.3885 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -52.9706 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -163.2942 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 81.1143 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -44.0097 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -64.8311 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 133.4553 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 174.2848 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) 12.5712 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) 54.4845 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -107.2291 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) -171.6364 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -57.7494 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) 62.6903 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 77.9518 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -162.6706 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -40.5106 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -83.397 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 35.9806 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 158.1406 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) -77.9621 -DE/DX = 0.0 ! ! D47 D(6,21,22,23) 106.7203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385590 -1.650245 -0.933214 2 1 0 0.844958 -2.533430 -0.599998 3 1 0 1.147860 -1.465719 -1.980922 4 1 0 2.455132 -1.834856 -0.849027 5 6 0 1.000993 -0.449595 -0.078888 6 6 0 -0.527645 -0.185158 -0.203515 7 1 0 -0.766551 -0.195663 -1.272545 8 6 0 -1.014934 1.082373 0.402229 9 1 0 0.890257 2.155935 0.023685 10 1 0 -0.926020 1.177840 1.477503 11 6 0 -1.940164 1.985744 -0.325465 12 1 0 -2.964802 1.592983 -0.287512 13 1 0 -1.961945 2.985581 0.107825 14 1 0 -1.674496 2.068351 -1.381482 15 6 0 1.460658 -0.630421 1.358256 16 1 0 1.179398 0.210439 1.986122 17 1 0 1.019380 -1.536033 1.770242 18 1 0 2.545766 -0.721819 1.379809 19 8 0 1.681970 0.628148 -0.736167 20 8 0 1.778674 1.776769 0.091480 21 8 0 -1.147671 -1.324562 0.411830 22 8 0 -2.548653 -1.251216 0.164492 23 1 0 -2.660055 -1.944856 -0.493674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087811 0.000000 3 H 1.090072 1.771640 0.000000 4 H 1.088618 1.772761 1.768165 0.000000 5 C 1.522941 2.153665 2.161437 2.150950 0.000000 6 C 2.517818 2.748748 2.757957 3.469171 1.556339 7 H 2.619669 2.917950 2.404123 3.639445 2.147908 8 C 3.874677 4.187802 4.104858 4.702895 2.577277 9 H 3.955757 4.730874 4.147431 4.374571 2.609898 10 H 4.376432 4.607157 4.821834 5.091293 2.963827 11 C 4.964919 5.315563 4.918234 5.847198 3.826497 12 H 5.464556 5.624874 5.397896 6.437474 4.465779 13 H 5.812111 6.232110 5.817888 6.607779 4.540296 14 H 4.836634 5.304220 4.562310 5.707220 3.898082 15 C 2.509285 2.799158 3.456251 2.704023 1.519662 16 H 3.468023 3.785324 4.306731 3.721397 2.175256 17 H 2.730536 2.577452 3.754022 3.001874 2.144753 18 H 2.749193 3.177156 3.715110 2.492946 2.142015 19 O 2.306023 3.273333 2.493786 2.583971 1.434320 20 O 3.598463 4.464054 3.899552 3.792885 2.364425 21 O 2.886629 2.540812 3.318833 3.851020 2.371314 22 O 4.103956 3.707440 4.279372 5.138650 3.647166 23 H 4.080103 3.555677 4.116029 5.128695 3.976321 6 7 8 9 10 6 C 0.000000 7 H 1.095451 0.000000 8 C 1.486947 2.121305 0.000000 9 H 2.746412 3.155192 2.219365 0.000000 10 H 2.200520 3.078101 1.083160 2.523711 0.000000 11 C 2.592855 2.651955 1.483802 2.856948 2.220786 12 H 3.018042 3.000309 2.130365 3.908355 2.728417 13 H 3.493957 3.668065 2.146090 2.971607 2.493409 14 H 2.789476 2.441719 2.142148 2.925768 3.086588 15 C 2.567242 3.474275 3.158513 3.141690 2.996708 16 H 2.804461 3.817138 2.843251 2.778438 2.372202 17 H 2.848484 3.774214 3.586912 4.086289 3.351922 18 H 3.498681 4.275893 4.109666 3.586259 3.958730 19 O 2.414038 2.638488 2.962356 1.881041 3.464694 20 O 3.042250 3.497031 2.895340 0.968323 3.097604 21 O 1.435731 2.063197 2.410611 4.051871 2.728883 22 O 2.314386 2.520943 2.802579 4.842995 3.202694 23 H 2.779911 2.692893 3.559942 5.448749 4.079663 11 12 13 14 15 11 C 0.000000 12 H 1.097991 0.000000 13 H 1.089902 1.761063 0.000000 14 H 1.092051 1.757166 1.772561 0.000000 15 C 4.609211 5.218887 5.133543 4.961726 0.000000 16 H 4.269287 4.924961 4.593196 4.789291 1.086448 17 H 5.055077 5.467980 5.665414 5.493807 1.088389 18 H 5.510211 6.205210 5.973459 5.763713 1.089163 19 O 3.889935 4.767042 4.421303 3.708973 2.453484 20 O 3.747969 4.762141 3.931123 3.765504 2.738689 21 O 3.482783 3.507579 4.396907 3.873676 2.860233 22 O 3.329899 2.909803 4.277602 3.764799 4.229070 23 H 3.999520 3.556920 5.015812 4.226744 4.705068 16 17 18 19 20 16 H 0.000000 17 H 1.767024 0.000000 18 H 1.761726 1.773481 0.000000 19 O 2.799628 3.377098 2.654413 0.000000 20 O 2.530255 3.790702 2.913960 1.419042 0.000000 21 O 3.201542 2.566342 3.865457 3.624616 4.276023 22 O 4.399220 3.923062 5.264063 4.716075 5.282025 23 H 5.053324 4.339435 5.666245 5.052953 5.821960 21 22 23 21 O 0.000000 22 O 1.424537 0.000000 23 H 1.868692 0.962668 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 1.386345 -1.643308 -0.951947 2 1 0 0.825737 -2.525475 -0.650565 3 1 0 1.172744 -1.430667 -1.999522 4 1 0 2.451038 -1.846532 -0.850858 5 6 0 1.002741 -0.457074 -0.077277 6 6 0 -0.518869 -0.165934 -0.226044 7 1 0 -0.736170 -0.147731 -1.299571 8 6 0 -0.999076 1.094565 0.399699 9 1 0 0.929458 2.146761 0.084706 10 1 0 -0.930558 1.163488 1.478490 11 6 0 -1.895551 2.029040 -0.324702 12 1 0 -2.926585 1.651565 -0.316480 13 1 0 -1.910958 3.018701 0.131609 14 1 0 -1.607292 2.132127 -1.372965 15 6 0 1.430361 -0.678583 1.364058 16 1 0 1.149201 0.151676 2.005920 17 1 0 0.967138 -1.586562 1.745621 18 1 0 2.513298 -0.787411 1.405060 19 8 0 1.713172 0.624950 -0.695165 20 8 0 1.810468 1.752273 0.161197 21 8 0 -1.168454 -1.309568 0.349685 22 8 0 -2.562857 -1.208573 0.076287 23 1 0 -2.671386 -1.884825 -0.600200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5948369 1.1081868 0.7926989 ********************************************************************** 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 -- -19.32244 -19.31896 -19.31050 -19.30380 -10.35890 Alpha occ. eigenvalues -- -10.35049 -10.30948 -10.29148 -10.28014 -10.27392 Alpha occ. eigenvalues -- -1.24597 -1.23399 -1.03707 -1.01176 -0.89845 Alpha occ. eigenvalues -- -0.87083 -0.79755 -0.79113 -0.70576 -0.67625 Alpha occ. eigenvalues -- -0.63578 -0.60513 -0.59052 -0.57983 -0.55668 Alpha occ. eigenvalues -- -0.54673 -0.53334 -0.51272 -0.50744 -0.49118 Alpha occ. eigenvalues -- -0.47637 -0.47306 -0.46410 -0.45791 -0.43758 Alpha occ. eigenvalues -- -0.42664 -0.40147 -0.38891 -0.36979 -0.35610 Alpha occ. eigenvalues -- -0.29256 Alpha virt. eigenvalues -- 0.02623 0.03228 0.03768 0.04097 0.05108 Alpha virt. eigenvalues -- 0.05197 0.05525 0.05776 0.06733 0.07453 Alpha virt. eigenvalues -- 0.07625 0.07922 0.08366 0.09568 0.09744 Alpha virt. eigenvalues -- 0.10552 0.10810 0.11586 0.11899 0.12289 Alpha virt. eigenvalues -- 0.12405 0.13072 0.13264 0.13660 0.14072 Alpha virt. eigenvalues -- 0.14302 0.14503 0.15249 0.15638 0.15738 Alpha virt. eigenvalues -- 0.16568 0.16756 0.17749 0.17925 0.18165 Alpha virt. eigenvalues -- 0.18723 0.19558 0.19936 0.20248 0.20925 Alpha virt. eigenvalues -- 0.21728 0.21936 0.22530 0.22757 0.23171 Alpha virt. eigenvalues -- 0.23632 0.24176 0.24309 0.24681 0.25255 Alpha virt. eigenvalues -- 0.26427 0.26734 0.27128 0.27270 0.27549 Alpha virt. eigenvalues -- 0.28032 0.28669 0.28755 0.29550 0.29760 Alpha virt. eigenvalues -- 0.30386 0.30704 0.31200 0.32013 0.32430 Alpha virt. eigenvalues -- 0.32941 0.33149 0.33812 0.34221 0.34740 Alpha virt. eigenvalues -- 0.34996 0.35751 0.35988 0.36536 0.37030 Alpha virt. eigenvalues -- 0.37337 0.37831 0.38661 0.39085 0.39262 Alpha virt. eigenvalues -- 0.39290 0.39828 0.39944 0.40311 0.40656 Alpha virt. eigenvalues -- 0.41224 0.41640 0.42069 0.42487 0.42957 Alpha virt. eigenvalues -- 0.43464 0.43889 0.44761 0.45081 0.45324 Alpha virt. eigenvalues -- 0.45705 0.46194 0.46416 0.46531 0.47162 Alpha virt. eigenvalues -- 0.47525 0.47710 0.47945 0.48694 0.48739 Alpha virt. eigenvalues -- 0.49893 0.50405 0.50568 0.51665 0.51985 Alpha virt. eigenvalues -- 0.52154 0.52762 0.53422 0.53833 0.53961 Alpha virt. eigenvalues -- 0.54254 0.55033 0.55241 0.55682 0.56193 Alpha virt. eigenvalues -- 0.56318 0.56583 0.57558 0.58005 0.58582 Alpha virt. eigenvalues -- 0.59041 0.59753 0.60545 0.61108 0.61386 Alpha virt. eigenvalues -- 0.62178 0.62560 0.63488 0.63777 0.64406 Alpha virt. eigenvalues -- 0.65715 0.65814 0.66123 0.66860 0.67859 Alpha virt. eigenvalues -- 0.68410 0.68889 0.70142 0.70720 0.71792 Alpha virt. eigenvalues -- 0.72481 0.73567 0.73888 0.74554 0.74834 Alpha virt. eigenvalues -- 0.75231 0.75610 0.76814 0.77163 0.77551 Alpha virt. eigenvalues -- 0.78610 0.79333 0.79903 0.80407 0.80500 Alpha virt. eigenvalues -- 0.80704 0.81506 0.82290 0.82680 0.82939 Alpha virt. eigenvalues -- 0.83648 0.84312 0.84891 0.85257 0.85962 Alpha virt. eigenvalues -- 0.86587 0.86986 0.88199 0.88708 0.89524 Alpha virt. eigenvalues -- 0.89693 0.90256 0.91124 0.91737 0.91942 Alpha virt. eigenvalues -- 0.92500 0.92985 0.93131 0.93523 0.93910 Alpha virt. eigenvalues -- 0.94494 0.95224 0.95839 0.96224 0.96564 Alpha virt. eigenvalues -- 0.97160 0.97939 0.98884 0.99359 0.99563 Alpha virt. eigenvalues -- 1.00262 1.00582 1.01700 1.01798 1.02340 Alpha virt. eigenvalues -- 1.03035 1.03251 1.04105 1.04769 1.05291 Alpha virt. eigenvalues -- 1.06098 1.06389 1.07379 1.07653 1.08369 Alpha virt. eigenvalues -- 1.08564 1.08999 1.09558 1.11122 1.11459 Alpha virt. eigenvalues -- 1.11972 1.12613 1.13441 1.14531 1.15203 Alpha virt. eigenvalues -- 1.15728 1.16085 1.16637 1.17578 1.17934 Alpha virt. eigenvalues -- 1.18650 1.18893 1.19503 1.20610 1.21020 Alpha virt. eigenvalues -- 1.21590 1.21708 1.22108 1.23317 1.25050 Alpha virt. eigenvalues -- 1.25396 1.25856 1.26448 1.27603 1.28071 Alpha virt. eigenvalues -- 1.28834 1.30398 1.30808 1.31070 1.31976 Alpha virt. eigenvalues -- 1.32167 1.32943 1.33081 1.33841 1.34551 Alpha virt. eigenvalues -- 1.36105 1.36491 1.37041 1.37460 1.38533 Alpha virt. eigenvalues -- 1.39342 1.39619 1.40741 1.40891 1.41370 Alpha virt. eigenvalues -- 1.41755 1.42612 1.43668 1.44469 1.45057 Alpha virt. eigenvalues -- 1.45363 1.46126 1.46447 1.46920 1.47386 Alpha virt. eigenvalues -- 1.48313 1.49178 1.50761 1.51078 1.51508 Alpha virt. eigenvalues -- 1.51876 1.53323 1.54298 1.54689 1.55536 Alpha virt. eigenvalues -- 1.55616 1.56603 1.57689 1.58008 1.59111 Alpha virt. eigenvalues -- 1.59853 1.60000 1.61253 1.61793 1.62059 Alpha virt. eigenvalues -- 1.62223 1.62785 1.63758 1.64628 1.64914 Alpha virt. eigenvalues -- 1.65068 1.65925 1.66453 1.67112 1.67606 Alpha virt. eigenvalues -- 1.68051 1.68492 1.69599 1.69984 1.70319 Alpha virt. eigenvalues -- 1.71829 1.72755 1.73546 1.74103 1.74166 Alpha virt. eigenvalues -- 1.74778 1.76172 1.76948 1.77407 1.77892 Alpha virt. eigenvalues -- 1.78855 1.79673 1.80410 1.81573 1.81953 Alpha virt. eigenvalues -- 1.82200 1.82971 1.83320 1.83961 1.84792 Alpha virt. eigenvalues -- 1.85348 1.86125 1.87054 1.88485 1.89601 Alpha virt. eigenvalues -- 1.90246 1.91604 1.91986 1.93050 1.93515 Alpha virt. eigenvalues -- 1.93951 1.94744 1.95978 1.97312 1.98515 Alpha virt. eigenvalues -- 1.99682 2.01183 2.01385 2.02721 2.03312 Alpha virt. eigenvalues -- 2.03800 2.04707 2.05666 2.06536 2.07008 Alpha virt. eigenvalues -- 2.07499 2.08729 2.10364 2.11169 2.11911 Alpha virt. eigenvalues -- 2.12418 2.13217 2.13606 2.14928 2.16402 Alpha virt. eigenvalues -- 2.16627 2.18839 2.19600 2.20113 2.20634 Alpha virt. eigenvalues -- 2.21437 2.21980 2.22146 2.24801 2.25952 Alpha virt. eigenvalues -- 2.26110 2.28061 2.29309 2.29879 2.30910 Alpha virt. eigenvalues -- 2.31365 2.32021 2.33725 2.34654 2.35252 Alpha virt. eigenvalues -- 2.37023 2.38236 2.38850 2.40256 2.40796 Alpha virt. eigenvalues -- 2.42213 2.43410 2.45077 2.45930 2.46066 Alpha virt. eigenvalues -- 2.46622 2.48698 2.50095 2.50577 2.52593 Alpha virt. eigenvalues -- 2.53666 2.54855 2.57444 2.57867 2.59356 Alpha virt. eigenvalues -- 2.60643 2.63315 2.64082 2.64903 2.65449 Alpha virt. eigenvalues -- 2.68801 2.69416 2.70149 2.73535 2.75181 Alpha virt. eigenvalues -- 2.76080 2.77068 2.77376 2.81232 2.81615 Alpha virt. eigenvalues -- 2.82812 2.83837 2.85701 2.86373 2.88940 Alpha virt. eigenvalues -- 2.90856 2.93001 2.94692 2.95729 2.97358 Alpha virt. eigenvalues -- 2.99821 3.00876 3.02526 3.04344 3.06091 Alpha virt. eigenvalues -- 3.08460 3.11501 3.13112 3.15383 3.16564 Alpha virt. eigenvalues -- 3.19592 3.20419 3.21027 3.22806 3.23285 Alpha virt. eigenvalues -- 3.24506 3.25187 3.27032 3.28805 3.30643 Alpha virt. eigenvalues -- 3.32439 3.34535 3.34838 3.36444 3.38577 Alpha virt. eigenvalues -- 3.39249 3.41241 3.41656 3.42013 3.43600 Alpha virt. eigenvalues -- 3.44851 3.45323 3.46447 3.47761 3.48333 Alpha virt. eigenvalues -- 3.50710 3.51386 3.53860 3.54347 3.55358 Alpha virt. eigenvalues -- 3.56156 3.56849 3.57462 3.58833 3.60177 Alpha virt. eigenvalues -- 3.60808 3.61379 3.62433 3.64063 3.65203 Alpha virt. eigenvalues -- 3.65841 3.67270 3.67912 3.68509 3.69473 Alpha virt. eigenvalues -- 3.70456 3.71366 3.71966 3.73199 3.74172 Alpha virt. eigenvalues -- 3.74959 3.75529 3.77901 3.78120 3.78880 Alpha virt. eigenvalues -- 3.80914 3.81089 3.82091 3.82947 3.85085 Alpha virt. eigenvalues -- 3.85486 3.87918 3.89750 3.90517 3.90906 Alpha virt. eigenvalues -- 3.91425 3.92568 3.94093 3.94847 3.96143 Alpha virt. eigenvalues -- 3.97917 3.99716 4.00213 4.01154 4.02856 Alpha virt. eigenvalues -- 4.03324 4.04395 4.05118 4.06079 4.07396 Alpha virt. eigenvalues -- 4.07519 4.09024 4.09526 4.11122 4.12809 Alpha virt. eigenvalues -- 4.13494 4.14667 4.16640 4.17804 4.18660 Alpha virt. eigenvalues -- 4.19732 4.20051 4.22601 4.23845 4.24279 Alpha virt. eigenvalues -- 4.24718 4.26615 4.28486 4.29215 4.29906 Alpha virt. eigenvalues -- 4.31044 4.33209 4.34072 4.35304 4.37716 Alpha virt. eigenvalues -- 4.38367 4.40304 4.40655 4.40977 4.43369 Alpha virt. eigenvalues -- 4.44168 4.45872 4.46177 4.47534 4.48878 Alpha virt. eigenvalues -- 4.49565 4.51980 4.52437 4.53874 4.55970 Alpha virt. eigenvalues -- 4.57026 4.58721 4.59004 4.60928 4.61834 Alpha virt. eigenvalues -- 4.62553 4.63450 4.65046 4.65678 4.67747 Alpha virt. eigenvalues -- 4.68591 4.69983 4.71052 4.71936 4.73872 Alpha virt. eigenvalues -- 4.75541 4.76919 4.78118 4.80401 4.82236 Alpha virt. eigenvalues -- 4.83703 4.84916 4.85194 4.87670 4.89735 Alpha virt. eigenvalues -- 4.90548 4.91899 4.94094 4.95939 4.97070 Alpha virt. eigenvalues -- 4.99784 5.00744 5.01598 5.02110 5.03681 Alpha virt. eigenvalues -- 5.05888 5.06865 5.07345 5.08696 5.10411 Alpha virt. eigenvalues -- 5.12055 5.12403 5.14267 5.14512 5.15491 Alpha virt. eigenvalues -- 5.16721 5.19043 5.19329 5.20575 5.22371 Alpha virt. eigenvalues -- 5.23889 5.24216 5.24750 5.25837 5.27902 Alpha virt. eigenvalues -- 5.28936 5.29671 5.32147 5.32551 5.34219 Alpha virt. eigenvalues -- 5.37317 5.38484 5.39138 5.40667 5.42301 Alpha virt. eigenvalues -- 5.44775 5.45998 5.49879 5.50669 5.53553 Alpha virt. eigenvalues -- 5.55709 5.57573 5.59754 5.62072 5.62950 Alpha virt. eigenvalues -- 5.67070 5.68254 5.71313 5.75846 5.81270 Alpha virt. eigenvalues -- 5.83738 5.86246 5.88072 5.89749 5.91690 Alpha virt. eigenvalues -- 5.95373 5.96665 5.99730 6.00882 6.05035 Alpha virt. eigenvalues -- 6.05767 6.08667 6.10557 6.12701 6.15234 Alpha virt. eigenvalues -- 6.18282 6.23921 6.30200 6.35882 6.39932 Alpha virt. eigenvalues -- 6.40546 6.42720 6.44441 6.51370 6.53383 Alpha virt. eigenvalues -- 6.54703 6.56707 6.58374 6.59580 6.61153 Alpha virt. eigenvalues -- 6.64217 6.66868 6.68182 6.69952 6.73376 Alpha virt. eigenvalues -- 6.75808 6.76179 6.78758 6.81252 6.83825 Alpha virt. eigenvalues -- 6.85700 6.90889 6.94975 6.96915 6.98604 Alpha virt. eigenvalues -- 7.01719 7.03005 7.03964 7.06126 7.07265 Alpha virt. eigenvalues -- 7.08001 7.10499 7.12398 7.14930 7.16426 Alpha virt. eigenvalues -- 7.23150 7.23483 7.29730 7.34768 7.37899 Alpha virt. eigenvalues -- 7.45333 7.49320 7.52223 7.65654 7.71012 Alpha virt. eigenvalues -- 7.74956 7.77512 7.85720 7.87677 8.25063 Alpha virt. eigenvalues -- 8.26438 8.38500 8.44505 15.14292 15.76206 Alpha virt. eigenvalues -- 15.83048 15.98024 16.82449 17.57056 17.77630 Alpha virt. eigenvalues -- 18.19002 18.77859 19.77578 Beta occ. eigenvalues -- -19.32075 -19.31900 -19.31056 -19.30279 -10.35837 Beta occ. eigenvalues -- -10.35124 -10.29876 -10.29206 -10.28010 -10.27393 Beta occ. eigenvalues -- -1.24379 -1.23277 -1.03471 -1.00976 -0.88382 Beta occ. eigenvalues -- -0.86470 -0.79731 -0.78805 -0.69093 -0.67267 Beta occ. eigenvalues -- -0.63140 -0.60275 -0.58481 -0.57658 -0.55397 Beta occ. eigenvalues -- -0.54327 -0.53113 -0.50353 -0.49777 -0.48872 Beta occ. eigenvalues -- -0.47552 -0.47104 -0.46344 -0.45412 -0.43573 Beta occ. eigenvalues -- -0.42461 -0.39724 -0.38298 -0.36743 -0.35394 Beta virt. eigenvalues -- -0.00694 0.02708 0.03408 0.03843 0.04178 Beta virt. eigenvalues -- 0.05242 0.05316 0.05695 0.05862 0.06803 Beta virt. eigenvalues -- 0.07566 0.07778 0.08087 0.08453 0.09689 Beta virt. eigenvalues -- 0.09852 0.10673 0.10925 0.11647 0.12013 Beta virt. eigenvalues -- 0.12372 0.12504 0.13181 0.13355 0.13742 Beta virt. eigenvalues -- 0.14217 0.14460 0.14598 0.15333 0.15706 Beta virt. eigenvalues -- 0.15852 0.16641 0.16837 0.17823 0.18202 Beta virt. eigenvalues -- 0.18354 0.18827 0.19724 0.20104 0.20445 Beta virt. eigenvalues -- 0.21002 0.21853 0.22087 0.22618 0.22928 Beta virt. eigenvalues -- 0.23342 0.24005 0.24313 0.24448 0.24844 Beta virt. eigenvalues -- 0.25324 0.26541 0.26868 0.27324 0.27389 Beta virt. eigenvalues -- 0.27699 0.28223 0.28727 0.28952 0.29702 Beta virt. eigenvalues -- 0.29877 0.30465 0.30796 0.31308 0.32189 Beta virt. eigenvalues -- 0.32597 0.33046 0.33231 0.33875 0.34382 Beta virt. eigenvalues -- 0.34931 0.35305 0.35924 0.36113 0.36757 Beta virt. eigenvalues -- 0.37175 0.37476 0.37938 0.38850 0.39327 Beta virt. eigenvalues -- 0.39357 0.39455 0.39995 0.40067 0.40523 Beta virt. eigenvalues -- 0.40804 0.41315 0.41733 0.42236 0.42616 Beta virt. eigenvalues -- 0.43099 0.43640 0.43962 0.44881 0.45153 Beta virt. eigenvalues -- 0.45387 0.45776 0.46432 0.46534 0.46725 Beta virt. eigenvalues -- 0.47212 0.47671 0.47916 0.48007 0.48788 Beta virt. eigenvalues -- 0.48828 0.50102 0.50555 0.50756 0.51705 Beta virt. eigenvalues -- 0.52062 0.52269 0.52817 0.53523 0.54033 Beta virt. eigenvalues -- 0.54206 0.54332 0.55180 0.55287 0.55812 Beta virt. eigenvalues -- 0.56268 0.56497 0.56666 0.57669 0.58147 Beta virt. eigenvalues -- 0.58634 0.59074 0.59922 0.60651 0.61166 Beta virt. eigenvalues -- 0.61442 0.62197 0.62764 0.63512 0.64050 Beta virt. eigenvalues -- 0.64554 0.65782 0.65863 0.66237 0.67006 Beta virt. eigenvalues -- 0.67875 0.68444 0.69028 0.70190 0.70854 Beta virt. eigenvalues -- 0.71847 0.72657 0.73637 0.73871 0.74670 Beta virt. eigenvalues -- 0.74970 0.75307 0.75668 0.76911 0.77327 Beta virt. eigenvalues -- 0.77587 0.78665 0.79371 0.79993 0.80399 Beta virt. eigenvalues -- 0.80588 0.80770 0.81626 0.82350 0.82753 Beta virt. eigenvalues -- 0.83034 0.83752 0.84388 0.84948 0.85405 Beta virt. eigenvalues -- 0.86268 0.86737 0.87129 0.88249 0.88835 Beta virt. eigenvalues -- 0.89598 0.89744 0.90375 0.91215 0.91785 Beta virt. eigenvalues -- 0.92046 0.92557 0.93073 0.93218 0.93586 Beta virt. eigenvalues -- 0.93994 0.94576 0.95292 0.95935 0.96298 Beta virt. eigenvalues -- 0.96680 0.97191 0.97915 0.99050 0.99407 Beta virt. eigenvalues -- 0.99643 1.00300 1.00687 1.01727 1.01850 Beta virt. eigenvalues -- 1.02337 1.03103 1.03402 1.04185 1.04981 Beta virt. eigenvalues -- 1.05387 1.06191 1.06447 1.07454 1.07711 Beta virt. eigenvalues -- 1.08387 1.08600 1.09136 1.09589 1.11181 Beta virt. eigenvalues -- 1.11511 1.12091 1.12638 1.13486 1.14613 Beta virt. eigenvalues -- 1.15356 1.15717 1.16230 1.16682 1.17608 Beta virt. eigenvalues -- 1.17976 1.18745 1.18944 1.19522 1.20636 Beta virt. eigenvalues -- 1.21130 1.21619 1.21786 1.22403 1.23418 Beta virt. eigenvalues -- 1.25065 1.25468 1.25994 1.26495 1.27703 Beta virt. eigenvalues -- 1.28122 1.28884 1.30425 1.30934 1.31182 Beta virt. eigenvalues -- 1.32025 1.32238 1.33017 1.33154 1.33934 Beta virt. eigenvalues -- 1.34604 1.36227 1.36502 1.37074 1.37588 Beta virt. eigenvalues -- 1.38627 1.39379 1.39637 1.40879 1.40992 Beta virt. eigenvalues -- 1.41547 1.41993 1.42680 1.43877 1.44509 Beta virt. eigenvalues -- 1.45128 1.45408 1.46213 1.46547 1.47081 Beta virt. eigenvalues -- 1.47527 1.48412 1.49235 1.50861 1.51099 Beta virt. eigenvalues -- 1.51669 1.52024 1.53340 1.54502 1.54729 Beta virt. eigenvalues -- 1.55587 1.55722 1.56850 1.57776 1.58094 Beta virt. eigenvalues -- 1.59172 1.59951 1.60119 1.61396 1.61898 Beta virt. eigenvalues -- 1.62238 1.62406 1.62920 1.63815 1.64682 Beta virt. eigenvalues -- 1.65043 1.65131 1.66024 1.66624 1.67183 Beta virt. eigenvalues -- 1.67738 1.68144 1.68612 1.69758 1.70053 Beta virt. eigenvalues -- 1.70390 1.71943 1.72902 1.73666 1.74223 Beta virt. eigenvalues -- 1.74388 1.74884 1.76341 1.77030 1.77557 Beta virt. eigenvalues -- 1.78267 1.79141 1.79798 1.80425 1.81698 Beta virt. eigenvalues -- 1.82075 1.82337 1.83081 1.83461 1.84212 Beta virt. eigenvalues -- 1.85145 1.85506 1.86320 1.87302 1.88661 Beta virt. eigenvalues -- 1.89699 1.90368 1.91854 1.92074 1.93104 Beta virt. eigenvalues -- 1.93618 1.94281 1.94827 1.96282 1.97510 Beta virt. eigenvalues -- 1.98623 1.99828 2.01331 2.01527 2.03141 Beta virt. eigenvalues -- 2.03497 2.03868 2.04796 2.05871 2.06669 Beta virt. eigenvalues -- 2.07288 2.07808 2.08906 2.10476 2.11282 Beta virt. eigenvalues -- 2.12184 2.12511 2.13286 2.13774 2.15331 Beta virt. eigenvalues -- 2.16469 2.16665 2.18970 2.19665 2.20247 Beta virt. eigenvalues -- 2.20785 2.21606 2.22118 2.22224 2.25153 Beta virt. eigenvalues -- 2.26042 2.26323 2.28131 2.29368 2.29997 Beta virt. eigenvalues -- 2.31117 2.31596 2.32116 2.33840 2.35003 Beta virt. eigenvalues -- 2.35354 2.37147 2.38460 2.38941 2.40340 Beta virt. eigenvalues -- 2.40955 2.42442 2.43482 2.45321 2.46188 Beta virt. eigenvalues -- 2.46252 2.46798 2.48805 2.50240 2.50843 Beta virt. eigenvalues -- 2.52908 2.53805 2.55075 2.57615 2.58031 Beta virt. eigenvalues -- 2.59511 2.60923 2.63454 2.64162 2.65133 Beta virt. eigenvalues -- 2.65713 2.68894 2.69450 2.70381 2.73694 Beta virt. eigenvalues -- 2.75286 2.76144 2.77219 2.77562 2.81449 Beta virt. eigenvalues -- 2.81874 2.82927 2.84002 2.85840 2.86428 Beta virt. eigenvalues -- 2.89621 2.90939 2.93286 2.94834 2.95880 Beta virt. eigenvalues -- 2.97516 2.99984 3.01078 3.02712 3.04442 Beta virt. eigenvalues -- 3.06333 3.08836 3.12145 3.13498 3.15474 Beta virt. eigenvalues -- 3.16850 3.19850 3.20522 3.21351 3.23003 Beta virt. eigenvalues -- 3.23411 3.24927 3.25364 3.27367 3.29198 Beta virt. eigenvalues -- 3.31009 3.32656 3.34952 3.35403 3.37011 Beta virt. eigenvalues -- 3.39068 3.40012 3.41640 3.41998 3.42554 Beta virt. eigenvalues -- 3.43860 3.45115 3.45470 3.46624 3.47984 Beta virt. eigenvalues -- 3.48543 3.50962 3.51731 3.54287 3.54468 Beta virt. eigenvalues -- 3.55573 3.56382 3.57736 3.57990 3.59396 Beta virt. eigenvalues -- 3.60293 3.61246 3.61640 3.62865 3.64323 Beta virt. eigenvalues -- 3.65464 3.66169 3.67841 3.68256 3.68908 Beta virt. eigenvalues -- 3.69998 3.70672 3.71787 3.72435 3.73691 Beta virt. eigenvalues -- 3.74455 3.75309 3.76517 3.78317 3.78614 Beta virt. eigenvalues -- 3.79111 3.81262 3.81745 3.82454 3.83532 Beta virt. eigenvalues -- 3.85672 3.86184 3.88459 3.90071 3.90709 Beta virt. eigenvalues -- 3.91549 3.91611 3.92841 3.94206 3.95006 Beta virt. eigenvalues -- 3.96302 3.98502 4.00173 4.00398 4.01828 Beta virt. eigenvalues -- 4.03025 4.03656 4.05062 4.05871 4.06396 Beta virt. eigenvalues -- 4.07630 4.07951 4.09153 4.09952 4.11508 Beta virt. eigenvalues -- 4.13263 4.13909 4.15044 4.16824 4.18114 Beta virt. eigenvalues -- 4.18917 4.20039 4.20301 4.22857 4.24099 Beta virt. eigenvalues -- 4.24483 4.24999 4.27003 4.28879 4.29437 Beta virt. eigenvalues -- 4.30143 4.31369 4.33305 4.34304 4.35494 Beta virt. eigenvalues -- 4.38110 4.38692 4.40582 4.40966 4.41199 Beta virt. eigenvalues -- 4.43704 4.44295 4.46144 4.46342 4.47847 Beta virt. eigenvalues -- 4.49079 4.49945 4.52238 4.52611 4.54321 Beta virt. eigenvalues -- 4.56137 4.57227 4.58949 4.59419 4.61218 Beta virt. eigenvalues -- 4.62066 4.62743 4.63879 4.65354 4.65856 Beta virt. eigenvalues -- 4.68070 4.68790 4.70137 4.71132 4.72026 Beta virt. eigenvalues -- 4.74016 4.75708 4.77072 4.78305 4.80725 Beta virt. eigenvalues -- 4.82342 4.83889 4.85142 4.85445 4.87867 Beta virt. eigenvalues -- 4.89929 4.90761 4.92139 4.94299 4.96150 Beta virt. eigenvalues -- 4.97365 5.00011 5.01428 5.01817 5.02414 Beta virt. eigenvalues -- 5.03966 5.06059 5.07095 5.07457 5.09060 Beta virt. eigenvalues -- 5.10572 5.12221 5.12850 5.14505 5.14788 Beta virt. eigenvalues -- 5.15656 5.16825 5.19143 5.19680 5.20698 Beta virt. eigenvalues -- 5.22608 5.24288 5.24530 5.24927 5.25926 Beta virt. eigenvalues -- 5.28061 5.29259 5.29826 5.32268 5.32750 Beta virt. eigenvalues -- 5.34365 5.37408 5.38618 5.39293 5.41010 Beta virt. eigenvalues -- 5.42437 5.44912 5.46169 5.50064 5.50853 Beta virt. eigenvalues -- 5.53852 5.56043 5.57667 5.59797 5.62198 Beta virt. eigenvalues -- 5.63183 5.67183 5.68339 5.71456 5.75979 Beta virt. eigenvalues -- 5.81790 5.83936 5.86327 5.88252 5.89921 Beta virt. eigenvalues -- 5.91779 5.95525 5.96924 6.00009 6.00937 Beta virt. eigenvalues -- 6.05152 6.05845 6.08853 6.10721 6.13040 Beta virt. eigenvalues -- 6.15333 6.18318 6.24051 6.30263 6.35925 Beta virt. eigenvalues -- 6.40302 6.40679 6.42780 6.44566 6.51440 Beta virt. eigenvalues -- 6.53476 6.54811 6.56967 6.58514 6.59678 Beta virt. eigenvalues -- 6.61204 6.64274 6.67010 6.68337 6.69985 Beta virt. eigenvalues -- 6.73528 6.75936 6.76254 6.78849 6.81356 Beta virt. eigenvalues -- 6.83913 6.85751 6.90968 6.95098 6.96951 Beta virt. eigenvalues -- 6.98707 7.01848 7.03126 7.04049 7.06180 Beta virt. eigenvalues -- 7.07422 7.08081 7.10655 7.12549 7.15094 Beta virt. eigenvalues -- 7.16621 7.23346 7.23632 7.29875 7.34931 Beta virt. eigenvalues -- 7.38082 7.45590 7.49551 7.52294 7.65808 Beta virt. eigenvalues -- 7.71132 7.75103 7.77621 7.86003 7.87747 Beta virt. eigenvalues -- 8.25186 8.26610 8.38606 8.44536 15.14409 Beta virt. eigenvalues -- 15.76285 15.83165 15.98164 16.83639 17.57160 Beta virt. eigenvalues -- 17.77719 18.19020 18.78173 19.77822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.206591 0.434140 0.535209 0.389107 -0.869394 -0.015943 2 H 0.434140 0.396634 -0.001679 -0.029301 -0.083763 0.009920 3 H 0.535209 -0.001679 0.483252 -0.016082 -0.148576 -0.051250 4 H 0.389107 -0.029301 -0.016082 0.446721 -0.036470 -0.011930 5 C -0.869394 -0.083763 -0.148576 -0.036470 7.525706 -0.950521 6 C -0.015943 0.009920 -0.051250 -0.011930 -0.950521 6.781153 7 H -0.150906 -0.001557 -0.069458 -0.002034 -0.201920 0.640255 8 C 0.006753 0.000353 0.016942 -0.000115 0.269913 -0.679237 9 H 0.005945 0.000987 -0.000950 -0.001281 -0.011186 0.008720 10 H -0.006316 -0.000282 0.002809 -0.000836 -0.021691 -0.256899 11 C -0.002471 -0.000552 -0.000076 0.000877 -0.048910 0.057069 12 H 0.000694 0.000180 0.000174 -0.000017 0.001965 0.007550 13 H 0.001827 0.000056 -0.000112 0.000109 -0.017201 0.033057 14 H -0.001235 -0.000166 -0.000106 0.000265 0.019424 -0.036315 15 C -0.123537 -0.021239 -0.003342 -0.016034 -0.653244 0.023458 16 H 0.022999 0.000687 0.002512 0.000107 -0.104521 0.011072 17 H -0.017749 -0.002230 -0.001602 0.000422 0.099475 -0.014537 18 H -0.039224 -0.000541 -0.005447 -0.006377 -0.137507 0.027885 19 O 0.043123 -0.000396 0.026012 0.015988 -0.760192 0.299701 20 O 0.006462 0.002847 -0.001605 -0.006662 -0.025644 -0.013859 21 O 0.017312 0.003457 -0.014761 0.005474 0.000653 -0.261620 22 O -0.007881 -0.004031 -0.002826 0.000509 0.024890 -0.217215 23 H 0.000403 -0.001091 -0.001195 0.000150 -0.010772 0.035486 7 8 9 10 11 12 1 C -0.150906 0.006753 0.005945 -0.006316 -0.002471 0.000694 2 H -0.001557 0.000353 0.000987 -0.000282 -0.000552 0.000180 3 H -0.069458 0.016942 -0.000950 0.002809 -0.000076 0.000174 4 H -0.002034 -0.000115 -0.001281 -0.000836 0.000877 -0.000017 5 C -0.201920 0.269913 -0.011186 -0.021691 -0.048910 0.001965 6 C 0.640255 -0.679237 0.008720 -0.256899 0.057069 0.007550 7 H 0.755291 -0.320622 0.004097 -0.020368 0.032979 -0.003415 8 C -0.320622 7.340403 0.016047 0.356267 -0.390032 -0.045480 9 H 0.004097 0.016047 0.525464 0.002599 0.007951 0.001745 10 H -0.020368 0.356267 0.002599 0.815930 -0.186063 -0.011090 11 C 0.032979 -0.390032 0.007951 -0.186063 6.249008 0.420044 12 H -0.003415 -0.045480 0.001745 -0.011090 0.420044 0.357733 13 H 0.006297 -0.086172 -0.003149 -0.041975 0.464396 0.000081 14 H -0.009191 0.018646 -0.002853 -0.001807 0.372145 0.000799 15 C 0.038282 -0.114877 -0.003668 0.015571 0.002504 -0.000526 16 H 0.001866 -0.039155 -0.004173 -0.014185 -0.000021 0.000020 17 H 0.000405 -0.004193 -0.001063 -0.007918 0.000474 -0.000063 18 H 0.004416 -0.002841 0.000832 0.002348 0.000175 -0.000033 19 O 0.053733 -0.012366 0.055558 0.011319 0.010681 0.000267 20 O -0.010829 -0.029760 0.154195 -0.019571 0.001085 0.000538 21 O -0.077811 0.072663 0.002441 0.078686 0.004823 -0.002623 22 O -0.002905 0.058598 0.001085 -0.017761 0.009049 0.005071 23 H 0.021044 -0.019237 -0.000075 -0.001770 0.001631 -0.001724 13 14 15 16 17 18 1 C 0.001827 -0.001235 -0.123537 0.022999 -0.017749 -0.039224 2 H 0.000056 -0.000166 -0.021239 0.000687 -0.002230 -0.000541 3 H -0.000112 -0.000106 -0.003342 0.002512 -0.001602 -0.005447 4 H 0.000109 0.000265 -0.016034 0.000107 0.000422 -0.006377 5 C -0.017201 0.019424 -0.653244 -0.104521 0.099475 -0.137507 6 C 0.033057 -0.036315 0.023458 0.011072 -0.014537 0.027885 7 H 0.006297 -0.009191 0.038282 0.001866 0.000405 0.004416 8 C -0.086172 0.018646 -0.114877 -0.039155 -0.004193 -0.002841 9 H -0.003149 -0.002853 -0.003668 -0.004173 -0.001063 0.000832 10 H -0.041975 -0.001807 0.015571 -0.014185 -0.007918 0.002348 11 C 0.464396 0.372145 0.002504 -0.000021 0.000474 0.000175 12 H 0.000081 0.000799 -0.000526 0.000020 -0.000063 -0.000033 13 H 0.395090 -0.008493 0.000053 0.000974 -0.000124 -0.000055 14 H -0.008493 0.383499 -0.000245 -0.000855 0.000086 -0.000104 15 C 0.000053 -0.000245 6.841587 0.444543 0.326082 0.504656 16 H 0.000974 -0.000855 0.444543 0.390480 -0.014320 0.010122 17 H -0.000124 0.000086 0.326082 -0.014320 0.404010 -0.017858 18 H -0.000055 -0.000104 0.504656 0.010122 -0.017858 0.409259 19 O 0.004117 -0.003693 0.071938 -0.002937 -0.019104 0.012580 20 O -0.000373 -0.000452 -0.019938 0.003455 0.006398 -0.008324 21 O -0.004090 0.005874 0.017153 -0.007101 0.007784 0.000667 22 O -0.002297 0.001270 -0.003405 -0.004170 -0.002788 -0.000351 23 H -0.000003 -0.000831 0.000489 0.000200 0.000127 -0.000156 19 20 21 22 23 1 C 0.043123 0.006462 0.017312 -0.007881 0.000403 2 H -0.000396 0.002847 0.003457 -0.004031 -0.001091 3 H 0.026012 -0.001605 -0.014761 -0.002826 -0.001195 4 H 0.015988 -0.006662 0.005474 0.000509 0.000150 5 C -0.760192 -0.025644 0.000653 0.024890 -0.010772 6 C 0.299701 -0.013859 -0.261620 -0.217215 0.035486 7 H 0.053733 -0.010829 -0.077811 -0.002905 0.021044 8 C -0.012366 -0.029760 0.072663 0.058598 -0.019237 9 H 0.055558 0.154195 0.002441 0.001085 -0.000075 10 H 0.011319 -0.019571 0.078686 -0.017761 -0.001770 11 C 0.010681 0.001085 0.004823 0.009049 0.001631 12 H 0.000267 0.000538 -0.002623 0.005071 -0.001724 13 H 0.004117 -0.000373 -0.004090 -0.002297 -0.000003 14 H -0.003693 -0.000452 0.005874 0.001270 -0.000831 15 C 0.071938 -0.019938 0.017153 -0.003405 0.000489 16 H -0.002937 0.003455 -0.007101 -0.004170 0.000200 17 H -0.019104 0.006398 0.007784 -0.002788 0.000127 18 H 0.012580 -0.008324 0.000667 -0.000351 -0.000156 19 O 9.071104 -0.241226 0.009066 -0.002559 -0.000461 20 O -0.241226 8.661522 0.002242 -0.000538 -0.000096 21 O 0.009066 0.002242 8.861154 -0.204960 0.031602 22 O -0.002559 -0.000538 -0.204960 8.510197 0.185096 23 H -0.000461 -0.000096 0.031602 0.185096 0.611165 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.024900 -0.002086 0.003920 -0.000456 -0.026321 0.005642 2 H -0.002086 0.000534 -0.000093 0.000481 0.003300 -0.002694 3 H 0.003920 -0.000093 0.002631 -0.001394 -0.005284 0.000790 4 H -0.000456 0.000481 -0.001394 0.000964 -0.000024 -0.000119 5 C -0.026321 0.003300 -0.005284 -0.000024 0.082883 -0.028307 6 C 0.005642 -0.002694 0.000790 -0.000119 -0.028307 0.002432 7 H -0.005204 -0.000269 -0.001548 0.000555 0.003945 0.004697 8 C -0.000695 0.000361 0.000191 0.000330 0.028406 -0.058795 9 H -0.000484 -0.000069 -0.000196 0.000145 -0.001176 0.004684 10 H -0.002670 0.000006 -0.000060 0.000000 0.005007 -0.019983 11 C 0.000353 0.000154 0.000070 -0.000041 -0.006950 0.000997 12 H -0.000209 0.000005 0.000033 -0.000004 0.000554 0.002174 13 H 0.000350 0.000001 -0.000021 0.000019 -0.000405 -0.000243 14 H 0.000020 0.000021 -0.000113 0.000020 -0.000560 0.001213 15 C -0.001604 -0.000347 -0.000462 0.001005 -0.001356 0.008152 16 H 0.001163 -0.000039 0.000296 -0.000314 -0.003210 0.000221 17 H 0.000319 0.000091 0.000041 0.000027 0.000833 0.000593 18 H -0.001260 0.000085 -0.000096 -0.000307 0.001574 -0.000541 19 O 0.001642 -0.000329 -0.000040 0.000796 -0.004400 0.000699 20 O 0.001870 -0.000002 0.000197 -0.000256 -0.002602 0.006303 21 O 0.001720 0.000210 0.000544 -0.000636 -0.002850 -0.017850 22 O 0.000721 -0.000114 0.000061 0.000043 -0.002291 0.003667 23 H 0.000213 0.000013 -0.000036 0.000014 -0.000479 0.000275 7 8 9 10 11 12 1 C -0.005204 -0.000695 -0.000484 -0.002670 0.000353 -0.000209 2 H -0.000269 0.000361 -0.000069 0.000006 0.000154 0.000005 3 H -0.001548 0.000191 -0.000196 -0.000060 0.000070 0.000033 4 H 0.000555 0.000330 0.000145 0.000000 -0.000041 -0.000004 5 C 0.003945 0.028406 -0.001176 0.005007 -0.006950 0.000554 6 C 0.004697 -0.058795 0.004684 -0.019983 0.000997 0.002174 7 H 0.014205 -0.031745 -0.000082 0.003886 0.000780 0.000384 8 C -0.031745 1.332813 -0.006782 -0.055502 -0.060343 -0.007895 9 H -0.000082 -0.006782 -0.019334 -0.001943 0.000302 -0.000014 10 H 0.003886 -0.055502 -0.001943 -0.022731 0.001376 0.003748 11 C 0.000780 -0.060343 0.000302 0.001376 -0.022529 0.021762 12 H 0.000384 -0.007895 -0.000014 0.003748 0.021762 0.041154 13 H -0.000397 -0.003679 0.000531 -0.009659 0.005631 -0.007554 14 H -0.001613 -0.008710 -0.000357 -0.002034 0.003910 -0.001750 15 C 0.000133 -0.011026 -0.000173 -0.004055 0.001001 -0.000051 16 H -0.000368 0.004968 0.000699 -0.000467 -0.000375 -0.000194 17 H -0.000058 -0.000344 0.000000 -0.000195 0.000035 0.000033 18 H 0.000131 0.000430 -0.000038 0.000114 0.000061 0.000015 19 O -0.000296 0.006711 -0.000721 0.001408 -0.000307 0.000030 20 O -0.000920 -0.028964 0.008062 -0.006035 0.003496 -0.000088 21 O 0.006330 -0.037253 0.000103 0.012953 0.001861 0.000568 22 O -0.004720 0.009284 -0.000037 -0.002599 0.001339 -0.000745 23 H 0.000016 0.000091 -0.000003 -0.000416 -0.000231 -0.000025 13 14 15 16 17 18 1 C 0.000350 0.000020 -0.001604 0.001163 0.000319 -0.001260 2 H 0.000001 0.000021 -0.000347 -0.000039 0.000091 0.000085 3 H -0.000021 -0.000113 -0.000462 0.000296 0.000041 -0.000096 4 H 0.000019 0.000020 0.001005 -0.000314 0.000027 -0.000307 5 C -0.000405 -0.000560 -0.001356 -0.003210 0.000833 0.001574 6 C -0.000243 0.001213 0.008152 0.000221 0.000593 -0.000541 7 H -0.000397 -0.001613 0.000133 -0.000368 -0.000058 0.000131 8 C -0.003679 -0.008710 -0.011026 0.004968 -0.000344 0.000430 9 H 0.000531 -0.000357 -0.000173 0.000699 0.000000 -0.000038 10 H -0.009659 -0.002034 -0.004055 -0.000467 -0.000195 0.000114 11 C 0.005631 0.003910 0.001001 -0.000375 0.000035 0.000061 12 H -0.007554 -0.001750 -0.000051 -0.000194 0.000033 0.000015 13 H 0.018879 0.006462 0.000244 0.000367 -0.000031 -0.000039 14 H 0.006462 0.004946 0.000073 0.000008 -0.000010 0.000003 15 C 0.000244 0.000073 0.006153 0.001761 -0.001067 0.000219 16 H 0.000367 0.000008 0.001761 0.000532 0.000082 -0.000173 17 H -0.000031 -0.000010 -0.001067 0.000082 -0.000009 -0.000042 18 H -0.000039 0.000003 0.000219 -0.000173 -0.000042 0.001118 19 O -0.000422 -0.000106 -0.000537 -0.000327 0.000003 -0.000115 20 O 0.001086 0.000267 0.000107 0.000575 0.000074 -0.000422 21 O -0.000893 -0.000159 -0.001204 -0.000955 -0.000693 0.000051 22 O 0.000402 0.000228 0.000160 0.000124 0.000003 -0.000028 23 H 0.000050 -0.000057 0.000025 0.000047 -0.000021 -0.000008 19 20 21 22 23 1 C 0.001642 0.001870 0.001720 0.000721 0.000213 2 H -0.000329 -0.000002 0.000210 -0.000114 0.000013 3 H -0.000040 0.000197 0.000544 0.000061 -0.000036 4 H 0.000796 -0.000256 -0.000636 0.000043 0.000014 5 C -0.004400 -0.002602 -0.002850 -0.002291 -0.000479 6 C 0.000699 0.006303 -0.017850 0.003667 0.000275 7 H -0.000296 -0.000920 0.006330 -0.004720 0.000016 8 C 0.006711 -0.028964 -0.037253 0.009284 0.000091 9 H -0.000721 0.008062 0.000103 -0.000037 -0.000003 10 H 0.001408 -0.006035 0.012953 -0.002599 -0.000416 11 C -0.000307 0.003496 0.001861 0.001339 -0.000231 12 H 0.000030 -0.000088 0.000568 -0.000745 -0.000025 13 H -0.000422 0.001086 -0.000893 0.000402 0.000050 14 H -0.000106 0.000267 -0.000159 0.000228 -0.000057 15 C -0.000537 0.000107 -0.001204 0.000160 0.000025 16 H -0.000327 0.000575 -0.000955 0.000124 0.000047 17 H 0.000003 0.000074 -0.000693 0.000003 -0.000021 18 H -0.000115 -0.000422 0.000051 -0.000028 -0.000008 19 O -0.004354 0.001593 0.000978 -0.000090 0.000004 20 O 0.001593 0.041253 -0.000566 0.000211 0.000018 21 O 0.000978 -0.000566 0.088094 0.000854 0.000969 22 O -0.000090 0.000211 0.000854 -0.003485 0.000233 23 H 0.000004 0.000018 0.000969 0.000233 -0.000395 Mulliken charges and spin densities: 1 2 1 C -1.435909 0.001846 2 H 0.297565 -0.000780 3 H 0.252155 -0.000568 4 H 0.267410 0.000848 5 C 2.139487 0.040286 6 C 0.573997 -0.085996 7 H 0.312353 -0.012160 8 C -0.412500 1.071851 9 H 0.240733 -0.016883 10 H 0.323005 -0.099852 11 C -1.006767 -0.047645 12 H 0.268109 0.051931 13 H 0.257986 0.010677 14 H 0.264339 0.001704 15 C -1.326261 -0.002851 16 H 0.302400 0.004420 17 H 0.258286 -0.000335 18 H 0.245878 0.000735 19 O -0.642253 0.001820 20 O -0.459866 0.025258 21 O -0.548086 0.052177 22 O -0.322078 0.003221 23 H 0.150018 0.000298 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.618780 0.001346 5 C 2.139487 0.040286 6 C 0.886350 -0.098156 8 C -0.089495 0.971998 11 C -0.216332 0.016667 15 C -0.519697 0.001968 19 O -0.642253 0.001820 20 O -0.219133 0.008374 21 O -0.548086 0.052177 22 O -0.172060 0.003519 Electronic spatial extent (au): = 1577.2464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0363 Y= -0.6907 Z= -0.9107 Tot= 2.3351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9408 YY= -57.2590 ZZ= -60.7679 XY= -4.4726 XZ= 5.1097 YZ= 3.8816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6182 YY= 4.0636 ZZ= 0.5547 XY= -4.4726 XZ= 5.1097 YZ= 3.8816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2812 YYY= -1.1644 ZZZ= -1.1660 XYY= -14.8489 XXY= -17.6255 XXZ= -7.4099 XZZ= -3.8427 YZZ= -1.4440 YYZ= -4.2829 XYZ= -6.8367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -998.5645 YYYY= -682.0474 ZZZZ= -264.5938 XXXY= 26.2332 XXXZ= 29.0288 YYYX= 44.1666 YYYZ= 11.6382 ZZZX= -1.7959 ZZZY= 2.9438 XXYY= -274.3480 XXZZ= -213.6613 YYZZ= -162.8562 XXYZ= 20.3737 YYXZ= 10.9914 ZZXY= 11.8259 N-N= 6.128767142775D+02 E-N=-2.483981646801D+03 KE= 5.340589481366D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00151 1.69503 0.60483 0.56540 2 H(1) 0.00006 0.26134 0.09325 0.08717 3 H(1) 0.00000 0.01492 0.00532 0.00498 4 H(1) 0.00073 3.25820 1.16261 1.08682 5 C(13) 0.01424 16.00356 5.71047 5.33821 6 C(13) -0.01387 -15.58920 -5.56261 -5.20000 7 H(1) 0.00057 2.55198 0.91061 0.85125 8 C(13) 0.03980 44.74126 15.96479 14.92408 9 H(1) -0.00328 -14.65834 -5.23046 -4.88950 10 H(1) -0.01217 -54.38633 -19.40640 -18.14133 11 C(13) -0.02313 -26.00742 -9.28009 -8.67514 12 H(1) 0.03219 143.90480 51.34881 48.00147 13 H(1) 0.00597 26.67150 9.51705 8.89665 14 H(1) 0.00814 36.36685 12.97659 12.13067 15 C(13) -0.00108 -1.21541 -0.43369 -0.40542 16 H(1) -0.00003 -0.15141 -0.05403 -0.05050 17 H(1) 0.00023 1.04175 0.37172 0.34749 18 H(1) 0.00047 2.12113 0.75687 0.70753 19 O(17) 0.00512 -3.10241 -1.10702 -1.03485 20 O(17) 0.00461 -2.79565 -0.99756 -0.93253 21 O(17) 0.04671 -28.31246 -10.10259 -9.44402 22 O(17) 0.00308 -1.87006 -0.66728 -0.62378 23 H(1) -0.00006 -0.28122 -0.10035 -0.09381 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000113 0.000976 -0.000864 2 Atom -0.000776 0.002771 -0.001995 3 Atom -0.000703 0.000109 0.000594 4 Atom 0.000942 0.000267 -0.001209 5 Atom 0.042452 -0.015586 -0.026866 6 Atom -0.007255 0.005478 0.001777 7 Atom -0.008120 0.002116 0.006004 8 Atom 0.584637 -0.094803 -0.489835 9 Atom 0.039893 -0.012545 -0.027348 10 Atom -0.020652 -0.049621 0.070273 11 Atom 0.020755 -0.006815 -0.013940 12 Atom 0.012346 -0.005025 -0.007321 13 Atom -0.002751 0.010936 -0.008186 14 Atom -0.006794 -0.003462 0.010256 15 Atom 0.001819 0.000425 -0.002243 16 Atom 0.002129 -0.002809 0.000680 17 Atom -0.000339 0.001458 -0.001120 18 Atom 0.002085 -0.000569 -0.001516 19 Atom 0.005667 -0.001273 -0.004394 20 Atom 0.178886 -0.092636 -0.086250 21 Atom -0.118965 0.264190 -0.145225 22 Atom -0.006974 0.010567 -0.003594 23 Atom 0.000053 0.002414 -0.002468 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004107 -0.003526 0.003797 2 Atom -0.001826 -0.000856 0.001543 3 Atom -0.001727 -0.001771 0.002304 4 Atom -0.001985 -0.000781 0.000936 5 Atom -0.018481 -0.003306 0.002302 6 Atom -0.014154 -0.004045 0.006045 7 Atom -0.000005 -0.003230 0.014088 8 Atom 0.709496 -0.226508 -0.140617 9 Atom 0.011003 -0.003112 -0.004457 10 Atom 0.032052 0.002707 0.006014 11 Atom 0.001010 0.005296 -0.008599 12 Atom -0.003516 0.006941 -0.003765 13 Atom -0.011119 0.000161 -0.001971 14 Atom -0.003488 0.007633 -0.009052 15 Atom -0.003620 0.003810 -0.001260 16 Atom -0.004037 0.006789 -0.004130 17 Atom -0.002938 0.001845 -0.002835 18 Atom -0.002480 0.001511 -0.000858 19 Atom -0.011013 -0.004631 -0.000770 20 Atom -0.007446 -0.039466 0.005932 21 Atom 0.014922 -0.003644 -0.017327 22 Atom 0.018218 -0.002851 0.004066 23 Atom 0.003317 0.002144 0.002308 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0040 -0.543 -0.194 -0.181 0.5879 -0.1236 0.7994 1 C(13) Bbb -0.0037 -0.491 -0.175 -0.164 0.5749 0.7591 -0.3054 Bcc 0.0077 1.034 0.369 0.345 -0.5691 0.6392 0.5173 Baa -0.0025 -1.354 -0.483 -0.451 0.2713 -0.1815 0.9452 2 H(1) Bbb -0.0015 -0.809 -0.289 -0.270 0.8832 0.4373 -0.1695 Bcc 0.0041 2.163 0.772 0.721 -0.3826 0.8808 0.2789 Baa -0.0021 -1.108 -0.395 -0.370 0.6984 0.7015 -0.1420 3 H(1) Bbb -0.0019 -1.013 -0.361 -0.338 0.5421 -0.3888 0.7449 Bcc 0.0040 2.121 0.757 0.707 -0.4673 0.5973 0.6518 Baa -0.0017 -0.906 -0.323 -0.302 -0.2040 -0.5814 0.7876 4 H(1) Bbb -0.0013 -0.676 -0.241 -0.225 0.6573 0.5149 0.5504 Bcc 0.0030 1.581 0.564 0.528 0.7255 -0.6299 -0.2771 Baa -0.0273 -3.666 -1.308 -1.223 -0.0077 -0.2041 0.9789 5 C(13) Bbb -0.0207 -2.779 -0.992 -0.927 0.2848 0.9380 0.1978 Bcc 0.0480 6.445 2.300 2.150 0.9586 -0.2803 -0.0509 Baa -0.0164 -2.202 -0.786 -0.734 0.8406 0.5417 0.0069 6 C(13) Bbb -0.0015 -0.201 -0.072 -0.067 0.2173 -0.3489 0.9116 Bcc 0.0179 2.403 0.858 0.802 -0.4962 0.7648 0.4110 Baa -0.0116 -6.163 -2.199 -2.056 -0.5478 0.6004 -0.5826 7 H(1) Bbb -0.0070 -3.711 -1.324 -1.238 0.8316 0.4671 -0.3005 Bcc 0.0185 9.874 3.523 3.294 -0.0917 0.6491 0.7552 Baa -0.5421 -72.750 -25.959 -24.267 -0.5513 0.7999 -0.2370 8 C(13) Bbb -0.5348 -71.762 -25.606 -23.937 0.0097 0.2902 0.9569 Bcc 1.0769 144.512 51.565 48.204 0.8342 0.5253 -0.1678 Baa -0.0286 -15.252 -5.442 -5.088 0.0009 0.2671 0.9637 9 H(1) Bbb -0.0137 -7.333 -2.617 -2.446 -0.2085 0.9425 -0.2611 Bcc 0.0423 22.585 8.059 7.534 0.9780 0.2007 -0.0565 Baa -0.0704 -37.562 -13.403 -12.529 -0.5404 0.8410 -0.0256 10 H(1) Bbb -0.0004 -0.212 -0.075 -0.071 0.8398 0.5373 -0.0779 Bcc 0.0708 37.774 13.479 12.600 0.0518 0.0636 0.9966 Baa -0.0203 -2.723 -0.971 -0.908 -0.1207 0.5405 0.8327 11 C(13) Bbb -0.0013 -0.169 -0.060 -0.056 0.0896 0.8413 -0.5331 Bcc 0.0215 2.892 1.032 0.965 0.9886 -0.0103 0.1500 Baa -0.0108 -5.764 -2.057 -1.923 -0.1929 0.4505 0.8717 12 H(1) Bbb -0.0047 -2.528 -0.902 -0.843 0.3305 0.8663 -0.3746 Bcc 0.0155 8.292 2.959 2.766 0.9239 -0.2158 0.3160 Baa -0.0095 -5.079 -1.812 -1.694 0.7039 0.4366 0.5603 13 H(1) Bbb -0.0078 -4.139 -1.477 -1.381 -0.5193 -0.2219 0.8253 Bcc 0.0173 9.218 3.289 3.075 -0.4846 0.8719 -0.0705 Baa -0.0097 -5.182 -1.849 -1.728 0.9358 0.0120 -0.3523 14 H(1) Bbb -0.0079 -4.227 -1.508 -1.410 0.1370 0.9085 0.3949 Bcc 0.0176 9.409 3.357 3.138 0.3248 -0.4178 0.8485 Baa -0.0047 -0.631 -0.225 -0.211 -0.5790 -0.2155 0.7864 15 C(13) Bbb -0.0018 -0.236 -0.084 -0.079 0.3308 0.8194 0.4681 Bcc 0.0065 0.867 0.309 0.289 0.7452 -0.5312 0.4031 Baa -0.0057 -3.040 -1.085 -1.014 -0.3447 0.5770 0.7405 16 H(1) Bbb -0.0050 -2.665 -0.951 -0.889 0.6494 0.7161 -0.2557 Bcc 0.0107 5.706 2.036 1.903 0.6778 -0.3927 0.6215 Baa -0.0029 -1.572 -0.561 -0.525 0.0578 0.5672 0.8216 17 H(1) Bbb -0.0024 -1.301 -0.464 -0.434 0.8533 0.3991 -0.3356 Bcc 0.0054 2.873 1.025 0.958 -0.5183 0.7204 -0.4609 Baa -0.0021 -1.116 -0.398 -0.372 -0.5429 -0.5060 0.6703 18 H(1) Bbb -0.0020 -1.075 -0.384 -0.359 0.1786 0.7103 0.6808 Bcc 0.0041 2.192 0.782 0.731 0.8206 -0.4893 0.2952 Baa -0.0111 0.806 0.288 0.269 0.5709 0.6739 0.4690 19 O(17) Bbb -0.0032 0.231 0.083 0.077 -0.1443 -0.4800 0.8653 Bcc 0.0143 -1.037 -0.370 -0.346 0.8083 -0.5617 -0.1768 Baa -0.0973 7.037 2.511 2.347 -0.0759 0.7384 -0.6701 20 O(17) Bbb -0.0876 6.340 2.262 2.115 0.1266 0.6737 0.7281 Bcc 0.1849 -13.378 -4.774 -4.462 0.9890 -0.0296 -0.1446 Baa -0.1463 10.586 3.777 3.531 0.1117 0.0379 0.9930 21 O(17) Bbb -0.1192 8.626 3.078 2.877 0.9930 -0.0436 -0.1101 Bcc 0.2655 -19.212 -6.855 -6.409 0.0391 0.9983 -0.0425 Baa -0.0197 1.427 0.509 0.476 0.8074 -0.5223 0.2743 22 O(17) Bbb -0.0024 0.176 0.063 0.059 -0.2726 0.0821 0.9586 Bcc 0.0222 -1.604 -0.572 -0.535 0.5233 0.8488 0.0761 Baa -0.0037 -1.994 -0.712 -0.665 -0.4068 -0.1204 0.9055 23 H(1) Bbb -0.0022 -1.164 -0.415 -0.388 0.7258 -0.6445 0.2404 Bcc 0.0059 3.159 1.127 1.054 0.5547 0.7550 0.3496 --------------------------------------------------------------------------------- 1\1\GINC-NODE224\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\29-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\C,1.3855902 067,-1.650244857,-0.9332141937\H,0.8449579486,-2.533429865,-0.59999782 57\H,1.147859998,-1.4657192109,-1.9809217547\H,2.4551322529,-1.8348557 52,-0.849026909\C,1.0009927724,-0.4495945382,-0.0788880562\C,-0.527644 5135,-0.1851579004,-0.2035145559\H,-0.7665509506,-0.1956633432,-1.2725 447128\C,-1.0149335882,1.0823729673,0.4022287469\H,0.8902565378,2.1559 348504,0.0236848269\H,-0.9260197653,1.177839611,1.4775033065\C,-1.9401 640228,1.9857441311,-0.3254647281\H,-2.9648022929,1.5929830504,-0.2875 123921\H,-1.9619450803,2.9855807217,0.1078246094\H,-1.6744961228,2.068 3508902,-1.3814818076\C,1.4606583192,-0.6304210056,1.3582557938\H,1.17 93982812,0.2104388719,1.9861218962\H,1.0193802494,-1.5360328079,1.7702 415906\H,2.5457658064,-0.7218186985,1.3798094521\O,1.6819696847,0.6281 482988,-0.7361668033\O,1.7786744828,1.7767685257,0.0914798785\O,-1.147 6710212,-1.3245617962,0.4118300321\O,-2.5486531061,-1.2512157392,0.164 4923814\H,-2.6600550762,-1.9448564046,-0.4936737755\\Version=EM64L-G09 RevD.01\State=2-A\HF=-537.1522361\S2=0.755076\S2-1=0.\S2A=0.75002\RMSD =5.117e-09\RMSF=5.571e-06\Dipole=-0.8037607,-0.2922611,-0.3355442\Quad rupole=-3.1769719,3.056721,0.1202508,-3.273735,3.9034993,2.9463991\PG= C01 [X(C6H13O4)]\\@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 5 days 9 hours 12 minutes 20.7 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 20:39:13 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-15-b17.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.3855902067,-1.650244857,-0.9332141937 H,0,0.8449579486,-2.533429865,-0.5999978257 H,0,1.147859998,-1.4657192109,-1.9809217547 H,0,2.4551322529,-1.834855752,-0.849026909 C,0,1.0009927724,-0.4495945382,-0.0788880562 C,0,-0.5276445135,-0.1851579004,-0.2035145559 H,0,-0.7665509506,-0.1956633432,-1.2725447128 C,0,-1.0149335882,1.0823729673,0.4022287469 H,0,0.8902565378,2.1559348504,0.0236848269 H,0,-0.9260197653,1.177839611,1.4775033065 C,0,-1.9401640228,1.9857441311,-0.3254647281 H,0,-2.9648022929,1.5929830504,-0.2875123921 H,0,-1.9619450803,2.9855807217,0.1078246094 H,0,-1.6744961228,2.0683508902,-1.3814818076 C,0,1.4606583192,-0.6304210056,1.3582557938 H,0,1.1793982812,0.2104388719,1.9861218962 H,0,1.0193802494,-1.5360328079,1.7702415906 H,0,2.5457658064,-0.7218186985,1.3798094521 O,0,1.6819696847,0.6281482988,-0.7361668033 O,0,1.7786744828,1.7767685257,0.0914798785 O,0,-1.1476710212,-1.3245617962,0.4118300321 O,0,-2.5486531061,-1.2512157392,0.1644923814 H,0,-2.6600550762,-1.9448564046,-0.4936737755 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5229 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5563 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5197 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4343 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0955 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4869 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4357 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0832 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.4838 calculate D2E/DX2 analytically ! ! R13 R(9,20) 0.9683 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.098 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0921 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0864 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.419 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9627 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8724 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0814 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.0434 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4998 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.5265 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7809 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.6986 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.1195 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 102.4402 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.1439 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.5753 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 112.2822 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.9013 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 115.7277 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 104.774 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.5271 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.4491 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 111.1235 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 116.9131 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 121.5702 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 118.9719 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 110.3139 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 112.0864 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 111.6294 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.203 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 106.7086 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.6569 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 112.094 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.5327 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.2719 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.679 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.1452 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 109.0636 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 111.9186 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 102.3329 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 108.0253 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 101.269 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -60.0773 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 65.7838 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -174.1201 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.2046 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -173.9343 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -53.8382 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 179.8554 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -54.2835 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 65.8126 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -48.4129 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -170.7024 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 66.56 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -173.1102 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 64.6003 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -58.1373 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 62.2835 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -60.006 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 177.2564 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -179.0338 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -58.3191 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 61.0988 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -55.1112 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 65.6035 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -174.9786 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 66.8968 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -172.3885 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -52.9706 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -163.2942 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 81.1143 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -44.0097 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -64.8311 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 133.4553 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 174.2848 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) 12.5712 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) 54.4845 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -107.2291 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) -171.6364 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -57.7494 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) 62.6903 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 77.9518 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -162.6706 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -40.5106 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -83.397 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 35.9806 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 158.1406 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) -77.9621 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) 106.7203 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 1.385590 -1.650245 -0.933214 2 1 0 0.844958 -2.533430 -0.599998 3 1 0 1.147860 -1.465719 -1.980922 4 1 0 2.455132 -1.834856 -0.849027 5 6 0 1.000993 -0.449595 -0.078888 6 6 0 -0.527645 -0.185158 -0.203515 7 1 0 -0.766551 -0.195663 -1.272545 8 6 0 -1.014934 1.082373 0.402229 9 1 0 0.890257 2.155935 0.023685 10 1 0 -0.926020 1.177840 1.477503 11 6 0 -1.940164 1.985744 -0.325465 12 1 0 -2.964802 1.592983 -0.287512 13 1 0 -1.961945 2.985581 0.107825 14 1 0 -1.674496 2.068351 -1.381482 15 6 0 1.460658 -0.630421 1.358256 16 1 0 1.179398 0.210439 1.986122 17 1 0 1.019380 -1.536033 1.770242 18 1 0 2.545766 -0.721819 1.379809 19 8 0 1.681970 0.628148 -0.736167 20 8 0 1.778674 1.776769 0.091480 21 8 0 -1.147671 -1.324562 0.411830 22 8 0 -2.548653 -1.251216 0.164492 23 1 0 -2.660055 -1.944856 -0.493674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087811 0.000000 3 H 1.090072 1.771640 0.000000 4 H 1.088618 1.772761 1.768165 0.000000 5 C 1.522941 2.153665 2.161437 2.150950 0.000000 6 C 2.517818 2.748748 2.757957 3.469171 1.556339 7 H 2.619669 2.917950 2.404123 3.639445 2.147908 8 C 3.874677 4.187802 4.104858 4.702895 2.577277 9 H 3.955757 4.730874 4.147431 4.374571 2.609898 10 H 4.376432 4.607157 4.821834 5.091293 2.963827 11 C 4.964919 5.315563 4.918234 5.847198 3.826497 12 H 5.464556 5.624874 5.397896 6.437474 4.465779 13 H 5.812111 6.232110 5.817888 6.607779 4.540296 14 H 4.836634 5.304220 4.562310 5.707220 3.898082 15 C 2.509285 2.799158 3.456251 2.704023 1.519662 16 H 3.468023 3.785324 4.306731 3.721397 2.175256 17 H 2.730536 2.577452 3.754022 3.001874 2.144753 18 H 2.749193 3.177156 3.715110 2.492946 2.142015 19 O 2.306023 3.273333 2.493786 2.583971 1.434320 20 O 3.598463 4.464054 3.899552 3.792885 2.364425 21 O 2.886629 2.540812 3.318833 3.851020 2.371314 22 O 4.103956 3.707440 4.279372 5.138650 3.647166 23 H 4.080103 3.555677 4.116029 5.128695 3.976321 6 7 8 9 10 6 C 0.000000 7 H 1.095451 0.000000 8 C 1.486947 2.121305 0.000000 9 H 2.746412 3.155192 2.219365 0.000000 10 H 2.200520 3.078101 1.083160 2.523711 0.000000 11 C 2.592855 2.651955 1.483802 2.856948 2.220786 12 H 3.018042 3.000309 2.130365 3.908355 2.728417 13 H 3.493957 3.668065 2.146090 2.971607 2.493409 14 H 2.789476 2.441719 2.142148 2.925768 3.086588 15 C 2.567242 3.474275 3.158513 3.141690 2.996708 16 H 2.804461 3.817138 2.843251 2.778438 2.372202 17 H 2.848484 3.774214 3.586912 4.086289 3.351922 18 H 3.498681 4.275893 4.109666 3.586259 3.958730 19 O 2.414038 2.638488 2.962356 1.881041 3.464694 20 O 3.042250 3.497031 2.895340 0.968323 3.097604 21 O 1.435731 2.063197 2.410611 4.051871 2.728883 22 O 2.314386 2.520943 2.802579 4.842995 3.202694 23 H 2.779911 2.692893 3.559942 5.448749 4.079663 11 12 13 14 15 11 C 0.000000 12 H 1.097991 0.000000 13 H 1.089902 1.761063 0.000000 14 H 1.092051 1.757166 1.772561 0.000000 15 C 4.609211 5.218887 5.133543 4.961726 0.000000 16 H 4.269287 4.924961 4.593196 4.789291 1.086448 17 H 5.055077 5.467980 5.665414 5.493807 1.088389 18 H 5.510211 6.205210 5.973459 5.763713 1.089163 19 O 3.889935 4.767042 4.421303 3.708973 2.453484 20 O 3.747969 4.762141 3.931123 3.765504 2.738689 21 O 3.482783 3.507579 4.396907 3.873676 2.860233 22 O 3.329899 2.909803 4.277602 3.764799 4.229070 23 H 3.999520 3.556920 5.015812 4.226744 4.705068 16 17 18 19 20 16 H 0.000000 17 H 1.767024 0.000000 18 H 1.761726 1.773481 0.000000 19 O 2.799628 3.377098 2.654413 0.000000 20 O 2.530255 3.790702 2.913960 1.419042 0.000000 21 O 3.201542 2.566342 3.865457 3.624616 4.276023 22 O 4.399220 3.923062 5.264063 4.716075 5.282025 23 H 5.053324 4.339435 5.666245 5.052953 5.821960 21 22 23 21 O 0.000000 22 O 1.424537 0.000000 23 H 1.868692 0.962668 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 1.386345 -1.643308 -0.951947 2 1 0 0.825737 -2.525475 -0.650565 3 1 0 1.172744 -1.430667 -1.999522 4 1 0 2.451038 -1.846532 -0.850858 5 6 0 1.002741 -0.457074 -0.077277 6 6 0 -0.518869 -0.165934 -0.226044 7 1 0 -0.736170 -0.147731 -1.299571 8 6 0 -0.999076 1.094565 0.399699 9 1 0 0.929458 2.146761 0.084706 10 1 0 -0.930558 1.163488 1.478490 11 6 0 -1.895551 2.029040 -0.324702 12 1 0 -2.926585 1.651565 -0.316480 13 1 0 -1.910958 3.018701 0.131609 14 1 0 -1.607292 2.132127 -1.372965 15 6 0 1.430361 -0.678583 1.364058 16 1 0 1.149201 0.151676 2.005920 17 1 0 0.967138 -1.586562 1.745621 18 1 0 2.513298 -0.787411 1.405060 19 8 0 1.713172 0.624950 -0.695165 20 8 0 1.810468 1.752273 0.161197 21 8 0 -1.168454 -1.309568 0.349685 22 8 0 -2.562857 -1.208573 0.076287 23 1 0 -2.671386 -1.884825 -0.600200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5948369 1.1081868 0.7926989 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 612.8922848554 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 = 612.8767142775 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-b17.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 = 0.7551 S= 0.5025 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) = -537.152236059 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 0.15576002D+03 **** Warning!!: The largest beta MO coefficient is 0.16708761D+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= 7.46D+01 1.08D+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= 7.98D+00 2.88D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 4.41D-01 9.69D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 9.55D-03 1.39D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.34D-04 1.03D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.56D-06 1.04D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.86D-08 1.29D-05. 54 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.11D-10 9.47D-07. 6 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.07D-12 7.89D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.44D-14 8.28D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.38D-15 2.84D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 4.89D-15 5.22D-09. 2 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 1.17D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 554 with 72 vectors. Isotropic polarizability for W= 0.000000 96.07 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 -- -19.32244 -19.31896 -19.31050 -19.30380 -10.35890 Alpha occ. eigenvalues -- -10.35049 -10.30948 -10.29148 -10.28014 -10.27392 Alpha occ. eigenvalues -- -1.24597 -1.23399 -1.03707 -1.01176 -0.89845 Alpha occ. eigenvalues -- -0.87083 -0.79755 -0.79113 -0.70576 -0.67625 Alpha occ. eigenvalues -- -0.63578 -0.60513 -0.59052 -0.57983 -0.55668 Alpha occ. eigenvalues -- -0.54673 -0.53334 -0.51272 -0.50744 -0.49118 Alpha occ. eigenvalues -- -0.47637 -0.47306 -0.46410 -0.45791 -0.43757 Alpha occ. eigenvalues -- -0.42664 -0.40147 -0.38891 -0.36979 -0.35610 Alpha occ. eigenvalues -- -0.29256 Alpha virt. eigenvalues -- 0.02623 0.03228 0.03768 0.04097 0.05108 Alpha virt. eigenvalues -- 0.05197 0.05525 0.05776 0.06733 0.07453 Alpha virt. eigenvalues -- 0.07625 0.07922 0.08366 0.09568 0.09744 Alpha virt. eigenvalues -- 0.10552 0.10810 0.11586 0.11899 0.12289 Alpha virt. eigenvalues -- 0.12405 0.13072 0.13264 0.13660 0.14072 Alpha virt. eigenvalues -- 0.14302 0.14503 0.15249 0.15638 0.15738 Alpha virt. eigenvalues -- 0.16568 0.16756 0.17749 0.17925 0.18165 Alpha virt. eigenvalues -- 0.18723 0.19558 0.19936 0.20248 0.20925 Alpha virt. eigenvalues -- 0.21728 0.21936 0.22530 0.22757 0.23171 Alpha virt. eigenvalues -- 0.23632 0.24176 0.24309 0.24681 0.25255 Alpha virt. eigenvalues -- 0.26427 0.26734 0.27128 0.27270 0.27549 Alpha virt. eigenvalues -- 0.28032 0.28669 0.28755 0.29550 0.29760 Alpha virt. eigenvalues -- 0.30386 0.30704 0.31200 0.32013 0.32430 Alpha virt. eigenvalues -- 0.32941 0.33149 0.33812 0.34221 0.34740 Alpha virt. eigenvalues -- 0.34996 0.35751 0.35988 0.36536 0.37030 Alpha virt. eigenvalues -- 0.37337 0.37831 0.38661 0.39085 0.39262 Alpha virt. eigenvalues -- 0.39290 0.39828 0.39944 0.40311 0.40656 Alpha virt. eigenvalues -- 0.41224 0.41640 0.42069 0.42487 0.42957 Alpha virt. eigenvalues -- 0.43464 0.43889 0.44761 0.45081 0.45324 Alpha virt. eigenvalues -- 0.45705 0.46194 0.46416 0.46531 0.47162 Alpha virt. eigenvalues -- 0.47525 0.47710 0.47945 0.48694 0.48739 Alpha virt. eigenvalues -- 0.49893 0.50405 0.50568 0.51665 0.51985 Alpha virt. eigenvalues -- 0.52154 0.52762 0.53422 0.53833 0.53961 Alpha virt. eigenvalues -- 0.54254 0.55033 0.55241 0.55682 0.56193 Alpha virt. eigenvalues -- 0.56318 0.56583 0.57558 0.58005 0.58582 Alpha virt. eigenvalues -- 0.59041 0.59753 0.60545 0.61108 0.61386 Alpha virt. eigenvalues -- 0.62178 0.62560 0.63488 0.63777 0.64406 Alpha virt. eigenvalues -- 0.65715 0.65814 0.66123 0.66860 0.67859 Alpha virt. eigenvalues -- 0.68410 0.68889 0.70142 0.70720 0.71792 Alpha virt. eigenvalues -- 0.72481 0.73567 0.73888 0.74554 0.74834 Alpha virt. eigenvalues -- 0.75231 0.75610 0.76814 0.77163 0.77551 Alpha virt. eigenvalues -- 0.78610 0.79333 0.79903 0.80407 0.80500 Alpha virt. eigenvalues -- 0.80704 0.81506 0.82290 0.82680 0.82939 Alpha virt. eigenvalues -- 0.83648 0.84312 0.84891 0.85257 0.85962 Alpha virt. eigenvalues -- 0.86587 0.86986 0.88199 0.88708 0.89524 Alpha virt. eigenvalues -- 0.89693 0.90256 0.91124 0.91737 0.91942 Alpha virt. eigenvalues -- 0.92500 0.92985 0.93131 0.93523 0.93910 Alpha virt. eigenvalues -- 0.94494 0.95224 0.95839 0.96224 0.96564 Alpha virt. eigenvalues -- 0.97160 0.97939 0.98884 0.99359 0.99563 Alpha virt. eigenvalues -- 1.00262 1.00582 1.01700 1.01798 1.02340 Alpha virt. eigenvalues -- 1.03035 1.03251 1.04105 1.04769 1.05291 Alpha virt. eigenvalues -- 1.06098 1.06389 1.07379 1.07653 1.08369 Alpha virt. eigenvalues -- 1.08564 1.08999 1.09558 1.11122 1.11459 Alpha virt. eigenvalues -- 1.11972 1.12613 1.13441 1.14531 1.15203 Alpha virt. eigenvalues -- 1.15728 1.16085 1.16637 1.17578 1.17934 Alpha virt. eigenvalues -- 1.18650 1.18893 1.19503 1.20610 1.21020 Alpha virt. eigenvalues -- 1.21590 1.21708 1.22108 1.23317 1.25050 Alpha virt. eigenvalues -- 1.25396 1.25856 1.26448 1.27603 1.28071 Alpha virt. eigenvalues -- 1.28834 1.30398 1.30808 1.31070 1.31976 Alpha virt. eigenvalues -- 1.32167 1.32943 1.33081 1.33841 1.34551 Alpha virt. eigenvalues -- 1.36105 1.36491 1.37041 1.37460 1.38533 Alpha virt. eigenvalues -- 1.39342 1.39619 1.40741 1.40891 1.41370 Alpha virt. eigenvalues -- 1.41755 1.42612 1.43668 1.44469 1.45057 Alpha virt. eigenvalues -- 1.45363 1.46126 1.46447 1.46920 1.47386 Alpha virt. eigenvalues -- 1.48313 1.49178 1.50761 1.51078 1.51508 Alpha virt. eigenvalues -- 1.51876 1.53323 1.54298 1.54689 1.55536 Alpha virt. eigenvalues -- 1.55616 1.56603 1.57689 1.58008 1.59111 Alpha virt. eigenvalues -- 1.59853 1.60000 1.61253 1.61793 1.62059 Alpha virt. eigenvalues -- 1.62223 1.62785 1.63758 1.64628 1.64914 Alpha virt. eigenvalues -- 1.65068 1.65925 1.66453 1.67112 1.67606 Alpha virt. eigenvalues -- 1.68051 1.68492 1.69599 1.69984 1.70319 Alpha virt. eigenvalues -- 1.71829 1.72755 1.73546 1.74103 1.74166 Alpha virt. eigenvalues -- 1.74778 1.76172 1.76948 1.77407 1.77892 Alpha virt. eigenvalues -- 1.78855 1.79673 1.80410 1.81573 1.81953 Alpha virt. eigenvalues -- 1.82200 1.82971 1.83320 1.83961 1.84792 Alpha virt. eigenvalues -- 1.85348 1.86125 1.87054 1.88485 1.89601 Alpha virt. eigenvalues -- 1.90246 1.91604 1.91986 1.93050 1.93515 Alpha virt. eigenvalues -- 1.93951 1.94744 1.95978 1.97312 1.98515 Alpha virt. eigenvalues -- 1.99682 2.01183 2.01385 2.02721 2.03312 Alpha virt. eigenvalues -- 2.03800 2.04707 2.05666 2.06536 2.07008 Alpha virt. eigenvalues -- 2.07499 2.08729 2.10364 2.11169 2.11911 Alpha virt. eigenvalues -- 2.12418 2.13217 2.13606 2.14928 2.16402 Alpha virt. eigenvalues -- 2.16627 2.18839 2.19600 2.20113 2.20634 Alpha virt. eigenvalues -- 2.21437 2.21980 2.22146 2.24801 2.25952 Alpha virt. eigenvalues -- 2.26110 2.28061 2.29309 2.29879 2.30910 Alpha virt. eigenvalues -- 2.31365 2.32021 2.33725 2.34654 2.35252 Alpha virt. eigenvalues -- 2.37023 2.38236 2.38850 2.40256 2.40796 Alpha virt. eigenvalues -- 2.42213 2.43410 2.45077 2.45930 2.46066 Alpha virt. eigenvalues -- 2.46622 2.48698 2.50095 2.50577 2.52593 Alpha virt. eigenvalues -- 2.53666 2.54855 2.57444 2.57867 2.59356 Alpha virt. eigenvalues -- 2.60643 2.63315 2.64082 2.64903 2.65449 Alpha virt. eigenvalues -- 2.68801 2.69416 2.70149 2.73535 2.75181 Alpha virt. eigenvalues -- 2.76080 2.77068 2.77376 2.81232 2.81615 Alpha virt. eigenvalues -- 2.82812 2.83837 2.85701 2.86373 2.88940 Alpha virt. eigenvalues -- 2.90856 2.93001 2.94692 2.95729 2.97358 Alpha virt. eigenvalues -- 2.99821 3.00876 3.02526 3.04344 3.06091 Alpha virt. eigenvalues -- 3.08460 3.11501 3.13112 3.15383 3.16564 Alpha virt. eigenvalues -- 3.19592 3.20419 3.21027 3.22806 3.23285 Alpha virt. eigenvalues -- 3.24506 3.25187 3.27032 3.28805 3.30643 Alpha virt. eigenvalues -- 3.32439 3.34535 3.34838 3.36444 3.38577 Alpha virt. eigenvalues -- 3.39249 3.41241 3.41656 3.42013 3.43600 Alpha virt. eigenvalues -- 3.44851 3.45323 3.46447 3.47761 3.48333 Alpha virt. eigenvalues -- 3.50710 3.51386 3.53860 3.54347 3.55358 Alpha virt. eigenvalues -- 3.56156 3.56849 3.57462 3.58833 3.60177 Alpha virt. eigenvalues -- 3.60808 3.61379 3.62433 3.64063 3.65203 Alpha virt. eigenvalues -- 3.65841 3.67270 3.67912 3.68509 3.69473 Alpha virt. eigenvalues -- 3.70456 3.71366 3.71966 3.73199 3.74172 Alpha virt. eigenvalues -- 3.74959 3.75529 3.77901 3.78120 3.78880 Alpha virt. eigenvalues -- 3.80914 3.81089 3.82091 3.82947 3.85085 Alpha virt. eigenvalues -- 3.85486 3.87918 3.89750 3.90517 3.90906 Alpha virt. eigenvalues -- 3.91425 3.92568 3.94093 3.94847 3.96143 Alpha virt. eigenvalues -- 3.97917 3.99716 4.00213 4.01154 4.02856 Alpha virt. eigenvalues -- 4.03324 4.04395 4.05118 4.06079 4.07396 Alpha virt. eigenvalues -- 4.07519 4.09024 4.09526 4.11122 4.12809 Alpha virt. eigenvalues -- 4.13494 4.14667 4.16640 4.17804 4.18660 Alpha virt. eigenvalues -- 4.19732 4.20051 4.22601 4.23845 4.24279 Alpha virt. eigenvalues -- 4.24718 4.26615 4.28486 4.29215 4.29906 Alpha virt. eigenvalues -- 4.31044 4.33209 4.34072 4.35304 4.37717 Alpha virt. eigenvalues -- 4.38367 4.40304 4.40655 4.40977 4.43369 Alpha virt. eigenvalues -- 4.44168 4.45872 4.46177 4.47534 4.48878 Alpha virt. eigenvalues -- 4.49565 4.51980 4.52437 4.53874 4.55970 Alpha virt. eigenvalues -- 4.57026 4.58721 4.59004 4.60928 4.61834 Alpha virt. eigenvalues -- 4.62553 4.63450 4.65046 4.65678 4.67747 Alpha virt. eigenvalues -- 4.68591 4.69983 4.71052 4.71936 4.73872 Alpha virt. eigenvalues -- 4.75541 4.76919 4.78118 4.80401 4.82236 Alpha virt. eigenvalues -- 4.83703 4.84916 4.85194 4.87670 4.89735 Alpha virt. eigenvalues -- 4.90548 4.91899 4.94094 4.95939 4.97070 Alpha virt. eigenvalues -- 4.99784 5.00744 5.01598 5.02110 5.03681 Alpha virt. eigenvalues -- 5.05888 5.06865 5.07345 5.08696 5.10411 Alpha virt. eigenvalues -- 5.12055 5.12403 5.14267 5.14512 5.15491 Alpha virt. eigenvalues -- 5.16721 5.19043 5.19329 5.20575 5.22371 Alpha virt. eigenvalues -- 5.23889 5.24216 5.24750 5.25837 5.27902 Alpha virt. eigenvalues -- 5.28936 5.29671 5.32147 5.32551 5.34219 Alpha virt. eigenvalues -- 5.37317 5.38484 5.39138 5.40667 5.42301 Alpha virt. eigenvalues -- 5.44775 5.45998 5.49879 5.50669 5.53553 Alpha virt. eigenvalues -- 5.55709 5.57573 5.59754 5.62072 5.62950 Alpha virt. eigenvalues -- 5.67070 5.68254 5.71313 5.75846 5.81270 Alpha virt. eigenvalues -- 5.83738 5.86246 5.88072 5.89749 5.91690 Alpha virt. eigenvalues -- 5.95373 5.96665 5.99730 6.00882 6.05035 Alpha virt. eigenvalues -- 6.05767 6.08667 6.10557 6.12701 6.15234 Alpha virt. eigenvalues -- 6.18282 6.23921 6.30200 6.35882 6.39932 Alpha virt. eigenvalues -- 6.40546 6.42720 6.44441 6.51370 6.53383 Alpha virt. eigenvalues -- 6.54703 6.56707 6.58374 6.59580 6.61153 Alpha virt. eigenvalues -- 6.64217 6.66868 6.68182 6.69952 6.73376 Alpha virt. eigenvalues -- 6.75808 6.76179 6.78758 6.81252 6.83825 Alpha virt. eigenvalues -- 6.85700 6.90889 6.94975 6.96915 6.98604 Alpha virt. eigenvalues -- 7.01719 7.03005 7.03964 7.06126 7.07265 Alpha virt. eigenvalues -- 7.08001 7.10499 7.12398 7.14930 7.16426 Alpha virt. eigenvalues -- 7.23150 7.23483 7.29730 7.34768 7.37899 Alpha virt. eigenvalues -- 7.45333 7.49320 7.52223 7.65654 7.71012 Alpha virt. eigenvalues -- 7.74956 7.77512 7.85720 7.87677 8.25063 Alpha virt. eigenvalues -- 8.26438 8.38500 8.44505 15.14292 15.76206 Alpha virt. eigenvalues -- 15.83048 15.98024 16.82449 17.57056 17.77630 Alpha virt. eigenvalues -- 18.19002 18.77859 19.77578 Beta occ. eigenvalues -- -19.32075 -19.31900 -19.31056 -19.30279 -10.35837 Beta occ. eigenvalues -- -10.35124 -10.29875 -10.29206 -10.28010 -10.27393 Beta occ. eigenvalues -- -1.24379 -1.23277 -1.03471 -1.00976 -0.88382 Beta occ. eigenvalues -- -0.86470 -0.79731 -0.78805 -0.69093 -0.67267 Beta occ. eigenvalues -- -0.63140 -0.60275 -0.58481 -0.57658 -0.55397 Beta occ. eigenvalues -- -0.54327 -0.53113 -0.50353 -0.49777 -0.48872 Beta occ. eigenvalues -- -0.47552 -0.47104 -0.46344 -0.45412 -0.43573 Beta occ. eigenvalues -- -0.42461 -0.39724 -0.38298 -0.36743 -0.35394 Beta virt. eigenvalues -- -0.00694 0.02708 0.03408 0.03843 0.04178 Beta virt. eigenvalues -- 0.05242 0.05316 0.05695 0.05862 0.06803 Beta virt. eigenvalues -- 0.07566 0.07778 0.08087 0.08453 0.09689 Beta virt. eigenvalues -- 0.09852 0.10673 0.10925 0.11647 0.12013 Beta virt. eigenvalues -- 0.12372 0.12504 0.13181 0.13355 0.13742 Beta virt. eigenvalues -- 0.14217 0.14460 0.14598 0.15333 0.15706 Beta virt. eigenvalues -- 0.15852 0.16641 0.16837 0.17823 0.18202 Beta virt. eigenvalues -- 0.18354 0.18827 0.19724 0.20104 0.20445 Beta virt. eigenvalues -- 0.21002 0.21853 0.22087 0.22618 0.22928 Beta virt. eigenvalues -- 0.23342 0.24005 0.24313 0.24448 0.24844 Beta virt. eigenvalues -- 0.25324 0.26541 0.26868 0.27324 0.27389 Beta virt. eigenvalues -- 0.27699 0.28223 0.28727 0.28952 0.29702 Beta virt. eigenvalues -- 0.29877 0.30465 0.30796 0.31308 0.32189 Beta virt. eigenvalues -- 0.32597 0.33046 0.33231 0.33875 0.34382 Beta virt. eigenvalues -- 0.34931 0.35305 0.35924 0.36113 0.36757 Beta virt. eigenvalues -- 0.37175 0.37476 0.37938 0.38850 0.39327 Beta virt. eigenvalues -- 0.39357 0.39455 0.39995 0.40067 0.40523 Beta virt. eigenvalues -- 0.40804 0.41315 0.41733 0.42236 0.42616 Beta virt. eigenvalues -- 0.43099 0.43640 0.43963 0.44881 0.45153 Beta virt. eigenvalues -- 0.45387 0.45776 0.46432 0.46534 0.46725 Beta virt. eigenvalues -- 0.47212 0.47671 0.47916 0.48007 0.48788 Beta virt. eigenvalues -- 0.48828 0.50102 0.50555 0.50756 0.51705 Beta virt. eigenvalues -- 0.52062 0.52269 0.52817 0.53523 0.54033 Beta virt. eigenvalues -- 0.54206 0.54332 0.55180 0.55287 0.55812 Beta virt. eigenvalues -- 0.56268 0.56497 0.56666 0.57669 0.58147 Beta virt. eigenvalues -- 0.58634 0.59074 0.59922 0.60651 0.61166 Beta virt. eigenvalues -- 0.61442 0.62197 0.62764 0.63512 0.64050 Beta virt. eigenvalues -- 0.64554 0.65782 0.65863 0.66237 0.67006 Beta virt. eigenvalues -- 0.67875 0.68444 0.69028 0.70190 0.70854 Beta virt. eigenvalues -- 0.71847 0.72657 0.73637 0.73871 0.74670 Beta virt. eigenvalues -- 0.74970 0.75307 0.75668 0.76911 0.77327 Beta virt. eigenvalues -- 0.77587 0.78665 0.79371 0.79993 0.80399 Beta virt. eigenvalues -- 0.80588 0.80770 0.81626 0.82350 0.82753 Beta virt. eigenvalues -- 0.83034 0.83752 0.84388 0.84948 0.85405 Beta virt. eigenvalues -- 0.86268 0.86737 0.87129 0.88249 0.88835 Beta virt. eigenvalues -- 0.89598 0.89744 0.90375 0.91216 0.91785 Beta virt. eigenvalues -- 0.92046 0.92557 0.93073 0.93218 0.93586 Beta virt. eigenvalues -- 0.93994 0.94576 0.95292 0.95935 0.96298 Beta virt. eigenvalues -- 0.96680 0.97191 0.97915 0.99050 0.99407 Beta virt. eigenvalues -- 0.99643 1.00300 1.00687 1.01727 1.01850 Beta virt. eigenvalues -- 1.02337 1.03103 1.03402 1.04185 1.04981 Beta virt. eigenvalues -- 1.05387 1.06191 1.06447 1.07454 1.07711 Beta virt. eigenvalues -- 1.08387 1.08600 1.09136 1.09589 1.11181 Beta virt. eigenvalues -- 1.11511 1.12091 1.12638 1.13486 1.14613 Beta virt. eigenvalues -- 1.15356 1.15717 1.16230 1.16682 1.17608 Beta virt. eigenvalues -- 1.17976 1.18745 1.18944 1.19522 1.20636 Beta virt. eigenvalues -- 1.21130 1.21619 1.21786 1.22403 1.23418 Beta virt. eigenvalues -- 1.25065 1.25468 1.25994 1.26495 1.27703 Beta virt. eigenvalues -- 1.28122 1.28884 1.30425 1.30934 1.31182 Beta virt. eigenvalues -- 1.32025 1.32238 1.33017 1.33154 1.33934 Beta virt. eigenvalues -- 1.34604 1.36227 1.36502 1.37074 1.37588 Beta virt. eigenvalues -- 1.38627 1.39379 1.39637 1.40879 1.40992 Beta virt. eigenvalues -- 1.41547 1.41993 1.42680 1.43877 1.44509 Beta virt. eigenvalues -- 1.45128 1.45408 1.46213 1.46547 1.47081 Beta virt. eigenvalues -- 1.47527 1.48412 1.49235 1.50861 1.51099 Beta virt. eigenvalues -- 1.51669 1.52024 1.53340 1.54502 1.54729 Beta virt. eigenvalues -- 1.55587 1.55722 1.56850 1.57776 1.58094 Beta virt. eigenvalues -- 1.59172 1.59951 1.60119 1.61396 1.61898 Beta virt. eigenvalues -- 1.62238 1.62406 1.62920 1.63815 1.64682 Beta virt. eigenvalues -- 1.65043 1.65131 1.66024 1.66624 1.67183 Beta virt. eigenvalues -- 1.67738 1.68144 1.68612 1.69758 1.70053 Beta virt. eigenvalues -- 1.70390 1.71943 1.72902 1.73666 1.74223 Beta virt. eigenvalues -- 1.74388 1.74884 1.76341 1.77030 1.77557 Beta virt. eigenvalues -- 1.78267 1.79141 1.79798 1.80425 1.81698 Beta virt. eigenvalues -- 1.82075 1.82337 1.83081 1.83461 1.84212 Beta virt. eigenvalues -- 1.85145 1.85506 1.86320 1.87302 1.88661 Beta virt. eigenvalues -- 1.89699 1.90368 1.91854 1.92074 1.93104 Beta virt. eigenvalues -- 1.93618 1.94281 1.94827 1.96282 1.97510 Beta virt. eigenvalues -- 1.98623 1.99828 2.01331 2.01527 2.03141 Beta virt. eigenvalues -- 2.03497 2.03868 2.04796 2.05871 2.06669 Beta virt. eigenvalues -- 2.07288 2.07808 2.08906 2.10476 2.11282 Beta virt. eigenvalues -- 2.12184 2.12511 2.13286 2.13774 2.15331 Beta virt. eigenvalues -- 2.16469 2.16665 2.18970 2.19665 2.20247 Beta virt. eigenvalues -- 2.20785 2.21606 2.22118 2.22224 2.25153 Beta virt. eigenvalues -- 2.26042 2.26323 2.28131 2.29368 2.29997 Beta virt. eigenvalues -- 2.31117 2.31596 2.32116 2.33840 2.35003 Beta virt. eigenvalues -- 2.35354 2.37147 2.38460 2.38941 2.40340 Beta virt. eigenvalues -- 2.40955 2.42442 2.43482 2.45321 2.46188 Beta virt. eigenvalues -- 2.46252 2.46798 2.48805 2.50240 2.50843 Beta virt. eigenvalues -- 2.52908 2.53805 2.55075 2.57615 2.58031 Beta virt. eigenvalues -- 2.59511 2.60923 2.63454 2.64162 2.65133 Beta virt. eigenvalues -- 2.65713 2.68894 2.69450 2.70381 2.73694 Beta virt. eigenvalues -- 2.75286 2.76144 2.77219 2.77562 2.81449 Beta virt. eigenvalues -- 2.81874 2.82927 2.84002 2.85840 2.86428 Beta virt. eigenvalues -- 2.89621 2.90939 2.93286 2.94834 2.95880 Beta virt. eigenvalues -- 2.97516 2.99984 3.01078 3.02712 3.04442 Beta virt. eigenvalues -- 3.06333 3.08836 3.12145 3.13498 3.15474 Beta virt. eigenvalues -- 3.16850 3.19850 3.20522 3.21351 3.23003 Beta virt. eigenvalues -- 3.23411 3.24927 3.25364 3.27367 3.29198 Beta virt. eigenvalues -- 3.31009 3.32656 3.34952 3.35403 3.37011 Beta virt. eigenvalues -- 3.39068 3.40012 3.41640 3.41998 3.42554 Beta virt. eigenvalues -- 3.43860 3.45115 3.45470 3.46624 3.47984 Beta virt. eigenvalues -- 3.48543 3.50962 3.51731 3.54288 3.54468 Beta virt. eigenvalues -- 3.55573 3.56382 3.57736 3.57990 3.59396 Beta virt. eigenvalues -- 3.60293 3.61246 3.61640 3.62865 3.64323 Beta virt. eigenvalues -- 3.65464 3.66169 3.67841 3.68256 3.68908 Beta virt. eigenvalues -- 3.69998 3.70672 3.71787 3.72435 3.73691 Beta virt. eigenvalues -- 3.74455 3.75309 3.76517 3.78318 3.78614 Beta virt. eigenvalues -- 3.79111 3.81262 3.81745 3.82454 3.83532 Beta virt. eigenvalues -- 3.85672 3.86184 3.88459 3.90071 3.90709 Beta virt. eigenvalues -- 3.91549 3.91611 3.92841 3.94206 3.95006 Beta virt. eigenvalues -- 3.96302 3.98502 4.00173 4.00398 4.01828 Beta virt. eigenvalues -- 4.03025 4.03656 4.05062 4.05871 4.06396 Beta virt. eigenvalues -- 4.07630 4.07951 4.09153 4.09952 4.11508 Beta virt. eigenvalues -- 4.13263 4.13909 4.15044 4.16824 4.18114 Beta virt. eigenvalues -- 4.18917 4.20039 4.20301 4.22857 4.24099 Beta virt. eigenvalues -- 4.24483 4.24999 4.27003 4.28879 4.29437 Beta virt. eigenvalues -- 4.30143 4.31369 4.33305 4.34304 4.35494 Beta virt. eigenvalues -- 4.38110 4.38692 4.40582 4.40966 4.41199 Beta virt. eigenvalues -- 4.43704 4.44295 4.46144 4.46342 4.47847 Beta virt. eigenvalues -- 4.49079 4.49945 4.52238 4.52611 4.54321 Beta virt. eigenvalues -- 4.56137 4.57227 4.58949 4.59419 4.61218 Beta virt. eigenvalues -- 4.62066 4.62743 4.63879 4.65354 4.65856 Beta virt. eigenvalues -- 4.68070 4.68790 4.70137 4.71132 4.72026 Beta virt. eigenvalues -- 4.74016 4.75708 4.77072 4.78305 4.80725 Beta virt. eigenvalues -- 4.82342 4.83889 4.85142 4.85445 4.87867 Beta virt. eigenvalues -- 4.89929 4.90761 4.92139 4.94299 4.96150 Beta virt. eigenvalues -- 4.97365 5.00011 5.01428 5.01817 5.02414 Beta virt. eigenvalues -- 5.03966 5.06059 5.07095 5.07457 5.09060 Beta virt. eigenvalues -- 5.10572 5.12221 5.12850 5.14505 5.14788 Beta virt. eigenvalues -- 5.15656 5.16825 5.19143 5.19680 5.20698 Beta virt. eigenvalues -- 5.22608 5.24288 5.24530 5.24927 5.25926 Beta virt. eigenvalues -- 5.28061 5.29259 5.29826 5.32268 5.32750 Beta virt. eigenvalues -- 5.34365 5.37408 5.38618 5.39293 5.41010 Beta virt. eigenvalues -- 5.42437 5.44912 5.46169 5.50064 5.50853 Beta virt. eigenvalues -- 5.53852 5.56043 5.57667 5.59797 5.62198 Beta virt. eigenvalues -- 5.63183 5.67183 5.68339 5.71456 5.75979 Beta virt. eigenvalues -- 5.81790 5.83936 5.86327 5.88252 5.89921 Beta virt. eigenvalues -- 5.91779 5.95525 5.96924 6.00009 6.00937 Beta virt. eigenvalues -- 6.05152 6.05845 6.08853 6.10721 6.13040 Beta virt. eigenvalues -- 6.15333 6.18318 6.24051 6.30263 6.35925 Beta virt. eigenvalues -- 6.40302 6.40679 6.42780 6.44566 6.51440 Beta virt. eigenvalues -- 6.53476 6.54811 6.56967 6.58514 6.59678 Beta virt. eigenvalues -- 6.61204 6.64274 6.67010 6.68337 6.69985 Beta virt. eigenvalues -- 6.73528 6.75936 6.76254 6.78849 6.81356 Beta virt. eigenvalues -- 6.83913 6.85751 6.90968 6.95098 6.96951 Beta virt. eigenvalues -- 6.98707 7.01848 7.03126 7.04049 7.06180 Beta virt. eigenvalues -- 7.07422 7.08081 7.10655 7.12549 7.15094 Beta virt. eigenvalues -- 7.16621 7.23346 7.23632 7.29875 7.34931 Beta virt. eigenvalues -- 7.38082 7.45590 7.49551 7.52294 7.65808 Beta virt. eigenvalues -- 7.71132 7.75103 7.77621 7.86003 7.87747 Beta virt. eigenvalues -- 8.25186 8.26610 8.38606 8.44536 15.14409 Beta virt. eigenvalues -- 15.76285 15.83165 15.98164 16.83639 17.57160 Beta virt. eigenvalues -- 17.77719 18.19020 18.78173 19.77822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.206590 0.434140 0.535209 0.389107 -0.869394 -0.015943 2 H 0.434140 0.396634 -0.001679 -0.029301 -0.083763 0.009920 3 H 0.535209 -0.001679 0.483252 -0.016082 -0.148576 -0.051250 4 H 0.389107 -0.029301 -0.016082 0.446722 -0.036470 -0.011930 5 C -0.869394 -0.083763 -0.148576 -0.036470 7.525705 -0.950521 6 C -0.015943 0.009920 -0.051250 -0.011930 -0.950521 6.781153 7 H -0.150906 -0.001557 -0.069458 -0.002034 -0.201920 0.640255 8 C 0.006753 0.000353 0.016942 -0.000115 0.269913 -0.679237 9 H 0.005945 0.000987 -0.000950 -0.001281 -0.011186 0.008720 10 H -0.006316 -0.000282 0.002809 -0.000836 -0.021691 -0.256899 11 C -0.002471 -0.000552 -0.000076 0.000877 -0.048910 0.057069 12 H 0.000694 0.000180 0.000174 -0.000017 0.001965 0.007550 13 H 0.001827 0.000056 -0.000112 0.000109 -0.017201 0.033057 14 H -0.001235 -0.000166 -0.000106 0.000265 0.019424 -0.036315 15 C -0.123537 -0.021239 -0.003342 -0.016034 -0.653243 0.023459 16 H 0.022999 0.000687 0.002512 0.000107 -0.104521 0.011072 17 H -0.017749 -0.002230 -0.001602 0.000422 0.099474 -0.014537 18 H -0.039224 -0.000541 -0.005447 -0.006377 -0.137507 0.027885 19 O 0.043123 -0.000396 0.026012 0.015988 -0.760192 0.299701 20 O 0.006462 0.002847 -0.001605 -0.006662 -0.025644 -0.013859 21 O 0.017312 0.003457 -0.014761 0.005474 0.000653 -0.261620 22 O -0.007881 -0.004031 -0.002826 0.000509 0.024890 -0.217215 23 H 0.000403 -0.001091 -0.001195 0.000150 -0.010772 0.035486 7 8 9 10 11 12 1 C -0.150906 0.006753 0.005945 -0.006316 -0.002471 0.000694 2 H -0.001557 0.000353 0.000987 -0.000282 -0.000552 0.000180 3 H -0.069458 0.016942 -0.000950 0.002809 -0.000076 0.000174 4 H -0.002034 -0.000115 -0.001281 -0.000836 0.000877 -0.000017 5 C -0.201920 0.269913 -0.011186 -0.021691 -0.048910 0.001965 6 C 0.640255 -0.679237 0.008720 -0.256899 0.057069 0.007550 7 H 0.755291 -0.320622 0.004097 -0.020368 0.032979 -0.003415 8 C -0.320622 7.340402 0.016047 0.356267 -0.390032 -0.045480 9 H 0.004097 0.016047 0.525463 0.002599 0.007951 0.001745 10 H -0.020368 0.356267 0.002599 0.815930 -0.186063 -0.011090 11 C 0.032979 -0.390032 0.007951 -0.186063 6.249008 0.420044 12 H -0.003415 -0.045480 0.001745 -0.011090 0.420044 0.357733 13 H 0.006297 -0.086172 -0.003149 -0.041975 0.464396 0.000081 14 H -0.009191 0.018646 -0.002853 -0.001807 0.372145 0.000799 15 C 0.038282 -0.114877 -0.003668 0.015571 0.002504 -0.000526 16 H 0.001866 -0.039155 -0.004173 -0.014185 -0.000021 0.000020 17 H 0.000405 -0.004193 -0.001063 -0.007918 0.000474 -0.000063 18 H 0.004416 -0.002841 0.000832 0.002347 0.000175 -0.000033 19 O 0.053733 -0.012366 0.055558 0.011319 0.010681 0.000267 20 O -0.010829 -0.029760 0.154195 -0.019571 0.001085 0.000538 21 O -0.077811 0.072663 0.002441 0.078686 0.004823 -0.002623 22 O -0.002905 0.058598 0.001085 -0.017761 0.009049 0.005071 23 H 0.021044 -0.019237 -0.000075 -0.001770 0.001631 -0.001724 13 14 15 16 17 18 1 C 0.001827 -0.001235 -0.123537 0.022999 -0.017749 -0.039224 2 H 0.000056 -0.000166 -0.021239 0.000687 -0.002230 -0.000541 3 H -0.000112 -0.000106 -0.003342 0.002512 -0.001602 -0.005447 4 H 0.000109 0.000265 -0.016034 0.000107 0.000422 -0.006377 5 C -0.017201 0.019424 -0.653243 -0.104521 0.099474 -0.137507 6 C 0.033057 -0.036315 0.023459 0.011072 -0.014537 0.027885 7 H 0.006297 -0.009191 0.038282 0.001866 0.000405 0.004416 8 C -0.086172 0.018646 -0.114877 -0.039155 -0.004193 -0.002841 9 H -0.003149 -0.002853 -0.003668 -0.004173 -0.001063 0.000832 10 H -0.041975 -0.001807 0.015571 -0.014185 -0.007918 0.002347 11 C 0.464396 0.372145 0.002504 -0.000021 0.000474 0.000175 12 H 0.000081 0.000799 -0.000526 0.000020 -0.000063 -0.000033 13 H 0.395090 -0.008493 0.000053 0.000974 -0.000124 -0.000055 14 H -0.008493 0.383499 -0.000245 -0.000855 0.000086 -0.000104 15 C 0.000053 -0.000245 6.841586 0.444543 0.326082 0.504656 16 H 0.000974 -0.000855 0.444543 0.390480 -0.014320 0.010122 17 H -0.000124 0.000086 0.326082 -0.014320 0.404010 -0.017858 18 H -0.000055 -0.000104 0.504656 0.010122 -0.017858 0.409259 19 O 0.004117 -0.003693 0.071938 -0.002937 -0.019104 0.012580 20 O -0.000373 -0.000452 -0.019938 0.003455 0.006398 -0.008324 21 O -0.004090 0.005874 0.017153 -0.007101 0.007784 0.000667 22 O -0.002297 0.001270 -0.003405 -0.004170 -0.002788 -0.000351 23 H -0.000003 -0.000831 0.000489 0.000200 0.000127 -0.000156 19 20 21 22 23 1 C 0.043123 0.006462 0.017312 -0.007881 0.000403 2 H -0.000396 0.002847 0.003457 -0.004031 -0.001091 3 H 0.026012 -0.001605 -0.014761 -0.002826 -0.001195 4 H 0.015988 -0.006662 0.005474 0.000509 0.000150 5 C -0.760192 -0.025644 0.000653 0.024890 -0.010772 6 C 0.299701 -0.013859 -0.261620 -0.217215 0.035486 7 H 0.053733 -0.010829 -0.077811 -0.002905 0.021044 8 C -0.012366 -0.029760 0.072663 0.058598 -0.019237 9 H 0.055558 0.154195 0.002441 0.001085 -0.000075 10 H 0.011319 -0.019571 0.078686 -0.017761 -0.001770 11 C 0.010681 0.001085 0.004823 0.009049 0.001631 12 H 0.000267 0.000538 -0.002623 0.005071 -0.001724 13 H 0.004117 -0.000373 -0.004090 -0.002297 -0.000003 14 H -0.003693 -0.000452 0.005874 0.001270 -0.000831 15 C 0.071938 -0.019938 0.017153 -0.003405 0.000489 16 H -0.002937 0.003455 -0.007101 -0.004170 0.000200 17 H -0.019104 0.006398 0.007784 -0.002788 0.000127 18 H 0.012580 -0.008324 0.000667 -0.000351 -0.000156 19 O 9.071105 -0.241226 0.009066 -0.002559 -0.000461 20 O -0.241226 8.661521 0.002242 -0.000538 -0.000096 21 O 0.009066 0.002242 8.861154 -0.204960 0.031602 22 O -0.002559 -0.000538 -0.204960 8.510197 0.185096 23 H -0.000461 -0.000096 0.031602 0.185096 0.611166 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.024901 -0.002086 0.003920 -0.000456 -0.026321 0.005642 2 H -0.002086 0.000534 -0.000093 0.000481 0.003300 -0.002694 3 H 0.003920 -0.000093 0.002631 -0.001394 -0.005284 0.000790 4 H -0.000456 0.000481 -0.001394 0.000964 -0.000024 -0.000119 5 C -0.026321 0.003300 -0.005284 -0.000024 0.082883 -0.028307 6 C 0.005642 -0.002694 0.000790 -0.000119 -0.028307 0.002432 7 H -0.005204 -0.000269 -0.001548 0.000555 0.003945 0.004697 8 C -0.000695 0.000361 0.000191 0.000330 0.028406 -0.058795 9 H -0.000484 -0.000069 -0.000196 0.000145 -0.001176 0.004684 10 H -0.002670 0.000006 -0.000060 0.000000 0.005007 -0.019983 11 C 0.000353 0.000154 0.000070 -0.000041 -0.006950 0.000997 12 H -0.000209 0.000005 0.000033 -0.000004 0.000554 0.002174 13 H 0.000350 0.000001 -0.000021 0.000019 -0.000405 -0.000244 14 H 0.000020 0.000021 -0.000113 0.000020 -0.000560 0.001213 15 C -0.001604 -0.000347 -0.000462 0.001005 -0.001356 0.008152 16 H 0.001163 -0.000039 0.000296 -0.000314 -0.003210 0.000221 17 H 0.000319 0.000091 0.000041 0.000027 0.000833 0.000593 18 H -0.001260 0.000085 -0.000096 -0.000307 0.001574 -0.000541 19 O 0.001642 -0.000329 -0.000040 0.000796 -0.004400 0.000699 20 O 0.001870 -0.000002 0.000197 -0.000256 -0.002602 0.006303 21 O 0.001720 0.000210 0.000544 -0.000636 -0.002850 -0.017850 22 O 0.000721 -0.000114 0.000061 0.000043 -0.002291 0.003667 23 H 0.000213 0.000013 -0.000036 0.000014 -0.000479 0.000275 7 8 9 10 11 12 1 C -0.005204 -0.000695 -0.000484 -0.002670 0.000353 -0.000209 2 H -0.000269 0.000361 -0.000069 0.000006 0.000154 0.000005 3 H -0.001548 0.000191 -0.000196 -0.000060 0.000070 0.000033 4 H 0.000555 0.000330 0.000145 0.000000 -0.000041 -0.000004 5 C 0.003945 0.028406 -0.001176 0.005007 -0.006950 0.000554 6 C 0.004697 -0.058795 0.004684 -0.019983 0.000997 0.002174 7 H 0.014204 -0.031745 -0.000082 0.003886 0.000780 0.000384 8 C -0.031745 1.332812 -0.006782 -0.055502 -0.060343 -0.007895 9 H -0.000082 -0.006782 -0.019334 -0.001943 0.000302 -0.000014 10 H 0.003886 -0.055502 -0.001943 -0.022731 0.001376 0.003748 11 C 0.000780 -0.060343 0.000302 0.001376 -0.022529 0.021762 12 H 0.000384 -0.007895 -0.000014 0.003748 0.021762 0.041154 13 H -0.000397 -0.003679 0.000531 -0.009659 0.005631 -0.007554 14 H -0.001613 -0.008710 -0.000357 -0.002034 0.003910 -0.001750 15 C 0.000133 -0.011026 -0.000173 -0.004055 0.001001 -0.000051 16 H -0.000368 0.004968 0.000699 -0.000467 -0.000375 -0.000194 17 H -0.000058 -0.000344 0.000000 -0.000195 0.000035 0.000033 18 H 0.000131 0.000430 -0.000038 0.000114 0.000061 0.000015 19 O -0.000296 0.006711 -0.000721 0.001408 -0.000307 0.000030 20 O -0.000920 -0.028964 0.008062 -0.006035 0.003496 -0.000088 21 O 0.006330 -0.037253 0.000103 0.012953 0.001861 0.000568 22 O -0.004720 0.009284 -0.000037 -0.002599 0.001339 -0.000745 23 H 0.000016 0.000091 -0.000003 -0.000416 -0.000231 -0.000025 13 14 15 16 17 18 1 C 0.000350 0.000020 -0.001604 0.001163 0.000319 -0.001260 2 H 0.000001 0.000021 -0.000347 -0.000039 0.000091 0.000085 3 H -0.000021 -0.000113 -0.000462 0.000296 0.000041 -0.000096 4 H 0.000019 0.000020 0.001005 -0.000314 0.000027 -0.000307 5 C -0.000405 -0.000560 -0.001356 -0.003210 0.000833 0.001574 6 C -0.000244 0.001213 0.008152 0.000221 0.000593 -0.000541 7 H -0.000397 -0.001613 0.000133 -0.000368 -0.000058 0.000131 8 C -0.003679 -0.008710 -0.011026 0.004968 -0.000344 0.000430 9 H 0.000531 -0.000357 -0.000173 0.000699 0.000000 -0.000038 10 H -0.009659 -0.002034 -0.004055 -0.000467 -0.000195 0.000114 11 C 0.005631 0.003910 0.001001 -0.000375 0.000035 0.000061 12 H -0.007554 -0.001750 -0.000051 -0.000194 0.000033 0.000015 13 H 0.018879 0.006462 0.000244 0.000367 -0.000031 -0.000039 14 H 0.006462 0.004946 0.000073 0.000008 -0.000010 0.000003 15 C 0.000244 0.000073 0.006153 0.001761 -0.001067 0.000219 16 H 0.000367 0.000008 0.001761 0.000532 0.000082 -0.000173 17 H -0.000031 -0.000010 -0.001067 0.000082 -0.000009 -0.000042 18 H -0.000039 0.000003 0.000219 -0.000173 -0.000042 0.001118 19 O -0.000422 -0.000106 -0.000537 -0.000327 0.000003 -0.000115 20 O 0.001086 0.000267 0.000107 0.000575 0.000074 -0.000422 21 O -0.000893 -0.000159 -0.001204 -0.000955 -0.000693 0.000051 22 O 0.000402 0.000228 0.000160 0.000124 0.000003 -0.000028 23 H 0.000050 -0.000057 0.000025 0.000047 -0.000021 -0.000008 19 20 21 22 23 1 C 0.001642 0.001870 0.001720 0.000721 0.000213 2 H -0.000329 -0.000002 0.000210 -0.000114 0.000013 3 H -0.000040 0.000197 0.000544 0.000061 -0.000036 4 H 0.000796 -0.000256 -0.000636 0.000043 0.000014 5 C -0.004400 -0.002602 -0.002850 -0.002291 -0.000479 6 C 0.000699 0.006303 -0.017850 0.003667 0.000275 7 H -0.000296 -0.000920 0.006330 -0.004720 0.000016 8 C 0.006711 -0.028964 -0.037253 0.009284 0.000091 9 H -0.000721 0.008062 0.000103 -0.000037 -0.000003 10 H 0.001408 -0.006035 0.012953 -0.002599 -0.000416 11 C -0.000307 0.003496 0.001861 0.001339 -0.000231 12 H 0.000030 -0.000088 0.000568 -0.000745 -0.000025 13 H -0.000422 0.001086 -0.000893 0.000402 0.000050 14 H -0.000106 0.000267 -0.000159 0.000228 -0.000057 15 C -0.000537 0.000107 -0.001204 0.000160 0.000025 16 H -0.000327 0.000575 -0.000955 0.000124 0.000047 17 H 0.000003 0.000074 -0.000693 0.000003 -0.000021 18 H -0.000115 -0.000422 0.000051 -0.000028 -0.000008 19 O -0.004354 0.001593 0.000978 -0.000090 0.000004 20 O 0.001593 0.041253 -0.000566 0.000211 0.000018 21 O 0.000978 -0.000566 0.088094 0.000854 0.000969 22 O -0.000090 0.000211 0.000854 -0.003485 0.000233 23 H 0.000004 0.000018 0.000969 0.000233 -0.000395 Mulliken charges and spin densities: 1 2 1 C -1.435909 0.001846 2 H 0.297565 -0.000780 3 H 0.252154 -0.000568 4 H 0.267410 0.000848 5 C 2.139487 0.040286 6 C 0.573997 -0.085995 7 H 0.312353 -0.012160 8 C -0.412500 1.071850 9 H 0.240733 -0.016883 10 H 0.323005 -0.099852 11 C -1.006766 -0.047645 12 H 0.268109 0.051931 13 H 0.257986 0.010677 14 H 0.264339 0.001704 15 C -1.326261 -0.002851 16 H 0.302400 0.004420 17 H 0.258286 -0.000335 18 H 0.245878 0.000735 19 O -0.642254 0.001820 20 O -0.459866 0.025258 21 O -0.548086 0.052177 22 O -0.322078 0.003221 23 H 0.150017 0.000298 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.618780 0.001346 5 C 2.139487 0.040286 6 C 0.886350 -0.098155 8 C -0.089495 0.971998 11 C -0.216332 0.016667 15 C -0.519697 0.001968 19 O -0.642254 0.001820 20 O -0.219133 0.008374 21 O -0.548086 0.052177 22 O -0.172060 0.003519 APT charges: 1 1 C -0.018537 2 H 0.019717 3 H 0.001646 4 H -0.001503 5 C 0.471108 6 C 0.325308 7 H -0.046038 8 C -0.028874 9 H 0.248954 10 H 0.009946 11 C 0.029019 12 H 0.008912 13 H -0.001624 14 H 0.001247 15 C -0.039191 16 H 0.012026 17 H 0.024909 18 H 0.001152 19 O -0.324071 20 O -0.322394 21 O -0.303862 22 O -0.305536 23 H 0.237688 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001323 5 C 0.471108 6 C 0.279270 8 C -0.018928 11 C 0.037554 15 C -0.001104 19 O -0.324071 20 O -0.073441 21 O -0.303862 22 O -0.067849 Electronic spatial extent (au): = 1577.2465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0363 Y= -0.6907 Z= -0.9107 Tot= 2.3351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9408 YY= -57.2590 ZZ= -60.7679 XY= -4.4726 XZ= 5.1097 YZ= 3.8816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6183 YY= 4.0636 ZZ= 0.5547 XY= -4.4726 XZ= 5.1097 YZ= 3.8816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2812 YYY= -1.1644 ZZZ= -1.1660 XYY= -14.8489 XXY= -17.6255 XXZ= -7.4099 XZZ= -3.8427 YZZ= -1.4440 YYZ= -4.2829 XYZ= -6.8367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -998.5647 YYYY= -682.0475 ZZZZ= -264.5939 XXXY= 26.2332 XXXZ= 29.0287 YYYX= 44.1666 YYYZ= 11.6382 ZZZX= -1.7959 ZZZY= 2.9438 XXYY= -274.3480 XXZZ= -213.6614 YYZZ= -162.8563 XXYZ= 20.3737 YYXZ= 10.9914 ZZXY= 11.8259 N-N= 6.128767142775D+02 E-N=-2.483981641181D+03 KE= 5.340589473150D+02 Exact polarizability: 103.625 -2.977 100.346 2.764 2.381 84.253 Approx polarizability: 105.162 0.676 103.966 1.862 3.123 95.954 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00151 1.69505 0.60483 0.56541 2 H(1) 0.00006 0.26133 0.09325 0.08717 3 H(1) 0.00000 0.01492 0.00532 0.00498 4 H(1) 0.00073 3.25820 1.16261 1.08682 5 C(13) 0.01424 16.00351 5.71045 5.33820 6 C(13) -0.01387 -15.58913 -5.56259 -5.19997 7 H(1) 0.00057 2.55192 0.91059 0.85123 8 C(13) 0.03980 44.74126 15.96479 14.92408 9 H(1) -0.00328 -14.65847 -5.23051 -4.88954 10 H(1) -0.01217 -54.38627 -19.40637 -18.14131 11 C(13) -0.02313 -26.00739 -9.28008 -8.67513 12 H(1) 0.03219 143.90473 51.34878 48.00145 13 H(1) 0.00597 26.67122 9.51696 8.89656 14 H(1) 0.00814 36.36721 12.97672 12.13079 15 C(13) -0.00108 -1.21540 -0.43369 -0.40542 16 H(1) -0.00003 -0.15141 -0.05403 -0.05050 17 H(1) 0.00023 1.04175 0.37172 0.34749 18 H(1) 0.00047 2.12112 0.75687 0.70753 19 O(17) 0.00512 -3.10241 -1.10702 -1.03485 20 O(17) 0.00461 -2.79566 -0.99756 -0.93253 21 O(17) 0.04671 -28.31244 -10.10258 -9.44401 22 O(17) 0.00308 -1.87008 -0.66729 -0.62379 23 H(1) -0.00006 -0.28122 -0.10035 -0.09380 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000113 0.000976 -0.000864 2 Atom -0.000776 0.002771 -0.001995 3 Atom -0.000703 0.000109 0.000594 4 Atom 0.000942 0.000267 -0.001209 5 Atom 0.042452 -0.015586 -0.026866 6 Atom -0.007255 0.005478 0.001777 7 Atom -0.008120 0.002116 0.006004 8 Atom 0.584637 -0.094803 -0.489834 9 Atom 0.039893 -0.012545 -0.027348 10 Atom -0.020652 -0.049621 0.070273 11 Atom 0.020755 -0.006815 -0.013940 12 Atom 0.012346 -0.005025 -0.007321 13 Atom -0.002751 0.010936 -0.008186 14 Atom -0.006794 -0.003462 0.010256 15 Atom 0.001819 0.000425 -0.002243 16 Atom 0.002129 -0.002809 0.000680 17 Atom -0.000339 0.001458 -0.001120 18 Atom 0.002085 -0.000569 -0.001516 19 Atom 0.005667 -0.001273 -0.004395 20 Atom 0.178886 -0.092636 -0.086250 21 Atom -0.118965 0.264190 -0.145225 22 Atom -0.006974 0.010567 -0.003594 23 Atom 0.000053 0.002414 -0.002468 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004107 -0.003526 0.003797 2 Atom -0.001826 -0.000856 0.001543 3 Atom -0.001727 -0.001771 0.002304 4 Atom -0.001985 -0.000781 0.000936 5 Atom -0.018481 -0.003306 0.002302 6 Atom -0.014154 -0.004045 0.006045 7 Atom -0.000005 -0.003230 0.014088 8 Atom 0.709496 -0.226509 -0.140618 9 Atom 0.011003 -0.003112 -0.004457 10 Atom 0.032052 0.002707 0.006014 11 Atom 0.001010 0.005296 -0.008599 12 Atom -0.003516 0.006941 -0.003765 13 Atom -0.011119 0.000161 -0.001971 14 Atom -0.003488 0.007633 -0.009052 15 Atom -0.003620 0.003810 -0.001260 16 Atom -0.004037 0.006789 -0.004130 17 Atom -0.002938 0.001845 -0.002835 18 Atom -0.002480 0.001511 -0.000858 19 Atom -0.011013 -0.004631 -0.000770 20 Atom -0.007445 -0.039466 0.005933 21 Atom 0.014922 -0.003644 -0.017327 22 Atom 0.018218 -0.002851 0.004066 23 Atom 0.003317 0.002144 0.002308 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0040 -0.543 -0.194 -0.181 0.5879 -0.1236 0.7994 1 C(13) Bbb -0.0037 -0.491 -0.175 -0.164 0.5749 0.7591 -0.3054 Bcc 0.0077 1.034 0.369 0.345 -0.5691 0.6392 0.5173 Baa -0.0025 -1.354 -0.483 -0.451 0.2713 -0.1815 0.9452 2 H(1) Bbb -0.0015 -0.809 -0.289 -0.270 0.8832 0.4373 -0.1695 Bcc 0.0041 2.163 0.772 0.721 -0.3826 0.8808 0.2789 Baa -0.0021 -1.108 -0.395 -0.370 0.6984 0.7015 -0.1420 3 H(1) Bbb -0.0019 -1.013 -0.361 -0.338 0.5421 -0.3888 0.7449 Bcc 0.0040 2.121 0.757 0.707 -0.4673 0.5973 0.6518 Baa -0.0017 -0.906 -0.323 -0.302 -0.2040 -0.5814 0.7876 4 H(1) Bbb -0.0013 -0.676 -0.241 -0.225 0.6573 0.5149 0.5504 Bcc 0.0030 1.581 0.564 0.528 0.7255 -0.6299 -0.2771 Baa -0.0273 -3.666 -1.308 -1.223 -0.0077 -0.2041 0.9789 5 C(13) Bbb -0.0207 -2.779 -0.992 -0.927 0.2848 0.9380 0.1978 Bcc 0.0480 6.445 2.300 2.150 0.9586 -0.2803 -0.0509 Baa -0.0164 -2.202 -0.786 -0.734 0.8406 0.5417 0.0069 6 C(13) Bbb -0.0015 -0.201 -0.072 -0.067 0.2173 -0.3489 0.9116 Bcc 0.0179 2.403 0.858 0.802 -0.4962 0.7648 0.4110 Baa -0.0116 -6.163 -2.199 -2.056 -0.5478 0.6004 -0.5826 7 H(1) Bbb -0.0070 -3.711 -1.324 -1.238 0.8316 0.4671 -0.3005 Bcc 0.0185 9.874 3.523 3.294 -0.0917 0.6491 0.7552 Baa -0.5421 -72.750 -25.959 -24.267 -0.5513 0.7999 -0.2370 8 C(13) Bbb -0.5348 -71.762 -25.606 -23.937 0.0097 0.2902 0.9569 Bcc 1.0769 144.512 51.565 48.204 0.8342 0.5253 -0.1678 Baa -0.0286 -15.252 -5.442 -5.088 0.0009 0.2671 0.9637 9 H(1) Bbb -0.0137 -7.333 -2.617 -2.446 -0.2085 0.9425 -0.2611 Bcc 0.0423 22.585 8.059 7.534 0.9780 0.2007 -0.0565 Baa -0.0704 -37.562 -13.403 -12.529 -0.5404 0.8410 -0.0256 10 H(1) Bbb -0.0004 -0.212 -0.075 -0.071 0.8398 0.5373 -0.0779 Bcc 0.0708 37.774 13.479 12.600 0.0518 0.0636 0.9966 Baa -0.0203 -2.723 -0.971 -0.908 -0.1207 0.5405 0.8327 11 C(13) Bbb -0.0013 -0.169 -0.060 -0.056 0.0896 0.8413 -0.5331 Bcc 0.0215 2.892 1.032 0.965 0.9886 -0.0103 0.1500 Baa -0.0108 -5.764 -2.057 -1.923 -0.1929 0.4505 0.8717 12 H(1) Bbb -0.0047 -2.528 -0.902 -0.843 0.3305 0.8663 -0.3746 Bcc 0.0155 8.292 2.959 2.766 0.9239 -0.2158 0.3160 Baa -0.0095 -5.079 -1.812 -1.694 0.7039 0.4366 0.5603 13 H(1) Bbb -0.0078 -4.139 -1.477 -1.381 -0.5193 -0.2219 0.8253 Bcc 0.0173 9.218 3.289 3.075 -0.4846 0.8719 -0.0705 Baa -0.0097 -5.182 -1.849 -1.728 0.9358 0.0120 -0.3523 14 H(1) Bbb -0.0079 -4.227 -1.508 -1.410 0.1370 0.9085 0.3949 Bcc 0.0176 9.409 3.357 3.138 0.3248 -0.4178 0.8485 Baa -0.0047 -0.631 -0.225 -0.211 -0.5790 -0.2155 0.7864 15 C(13) Bbb -0.0018 -0.236 -0.084 -0.079 0.3308 0.8194 0.4681 Bcc 0.0065 0.867 0.309 0.289 0.7452 -0.5312 0.4031 Baa -0.0057 -3.040 -1.085 -1.014 -0.3447 0.5770 0.7405 16 H(1) Bbb -0.0050 -2.665 -0.951 -0.889 0.6494 0.7161 -0.2557 Bcc 0.0107 5.706 2.036 1.903 0.6778 -0.3927 0.6215 Baa -0.0029 -1.572 -0.561 -0.525 0.0578 0.5672 0.8216 17 H(1) Bbb -0.0024 -1.301 -0.464 -0.434 0.8533 0.3991 -0.3356 Bcc 0.0054 2.873 1.025 0.958 -0.5183 0.7204 -0.4609 Baa -0.0021 -1.116 -0.398 -0.372 -0.5429 -0.5060 0.6703 18 H(1) Bbb -0.0020 -1.075 -0.384 -0.359 0.1786 0.7103 0.6808 Bcc 0.0041 2.192 0.782 0.731 0.8206 -0.4893 0.2952 Baa -0.0111 0.806 0.288 0.269 0.5709 0.6739 0.4690 19 O(17) Bbb -0.0032 0.231 0.083 0.077 -0.1443 -0.4800 0.8653 Bcc 0.0143 -1.037 -0.370 -0.346 0.8083 -0.5617 -0.1768 Baa -0.0973 7.037 2.511 2.347 -0.0759 0.7384 -0.6701 20 O(17) Bbb -0.0876 6.340 2.262 2.115 0.1266 0.6737 0.7280 Bcc 0.1849 -13.378 -4.774 -4.462 0.9890 -0.0296 -0.1446 Baa -0.1463 10.586 3.777 3.531 0.1117 0.0379 0.9930 21 O(17) Bbb -0.1192 8.626 3.078 2.877 0.9930 -0.0436 -0.1101 Bcc 0.2655 -19.212 -6.855 -6.409 0.0392 0.9983 -0.0425 Baa -0.0197 1.428 0.509 0.476 0.8074 -0.5223 0.2743 22 O(17) Bbb -0.0024 0.176 0.063 0.059 -0.2726 0.0821 0.9586 Bcc 0.0222 -1.604 -0.572 -0.535 0.5233 0.8488 0.0761 Baa -0.0037 -1.994 -0.712 -0.665 -0.4068 -0.1204 0.9055 23 H(1) Bbb -0.0022 -1.164 -0.415 -0.388 0.7258 -0.6445 0.2404 Bcc 0.0059 3.159 1.127 1.054 0.5547 0.7550 0.3496 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1386 -0.0008 0.0006 0.0011 4.2620 5.0736 Low frequencies --- 43.7686 74.1318 106.1226 Diagonal vibrational polarizability: 36.9041058 74.8320441 40.0221551 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 -- 43.7543 74.1175 106.1210 Red. masses -- 3.0174 2.9697 5.0596 Frc consts -- 0.0034 0.0096 0.0336 IR Inten -- 0.4635 0.9371 4.3769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.11 0.00 -0.04 0.09 0.14 -0.02 0.05 2 1 0.01 -0.05 0.19 0.08 -0.05 0.20 0.21 -0.06 0.07 3 1 -0.05 -0.15 0.10 -0.10 -0.13 0.09 0.15 -0.09 0.03 4 1 -0.01 -0.05 0.08 0.02 0.05 0.02 0.16 0.07 0.08 5 6 0.02 0.00 0.03 -0.02 0.00 0.03 0.03 -0.02 -0.01 6 6 0.03 0.04 0.00 -0.02 -0.03 0.03 0.03 -0.05 -0.12 7 1 0.06 0.09 -0.01 0.00 0.05 0.03 0.12 0.06 -0.13 8 6 0.04 0.02 0.04 -0.04 -0.07 0.12 -0.02 -0.12 -0.02 9 1 0.08 0.04 -0.22 -0.09 -0.02 -0.03 -0.13 -0.05 -0.06 10 1 0.21 0.06 0.03 -0.19 -0.21 0.14 -0.08 -0.22 -0.01 11 6 -0.18 -0.07 0.19 0.20 0.13 0.08 0.00 -0.05 0.04 12 1 -0.16 -0.13 0.46 0.17 0.21 -0.23 -0.02 0.01 0.09 13 1 -0.12 -0.04 0.13 0.18 0.05 0.26 0.08 -0.06 0.07 14 1 -0.43 -0.13 0.12 0.45 0.30 0.17 -0.04 -0.03 0.03 15 6 0.00 0.07 0.05 0.01 0.10 0.03 -0.06 0.03 0.03 16 1 0.10 0.15 -0.02 0.06 0.16 -0.03 -0.09 0.06 -0.02 17 1 -0.10 0.15 0.12 -0.01 0.15 0.11 -0.10 0.05 0.03 18 1 -0.01 -0.05 0.05 0.01 0.06 0.01 -0.07 0.01 0.10 19 8 0.07 -0.06 -0.02 -0.07 -0.01 -0.05 0.04 0.00 0.02 20 8 0.05 0.01 -0.11 -0.05 0.04 -0.12 -0.10 0.03 -0.01 21 8 -0.02 0.03 -0.07 -0.01 -0.07 -0.06 0.02 -0.11 -0.26 22 8 0.00 0.04 -0.16 -0.01 -0.07 -0.09 -0.05 0.24 0.26 23 1 0.05 0.07 -0.20 0.02 -0.03 -0.14 -0.42 0.47 0.08 4 5 6 A A A Frequencies -- 134.6105 151.9891 187.3490 Red. masses -- 1.1214 4.8071 2.8091 Frc consts -- 0.0120 0.0654 0.0581 IR Inten -- 0.6216 14.5945 7.6723 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.03 0.04 0.07 -0.01 0.03 2 1 0.02 0.00 -0.01 -0.03 0.04 0.02 0.04 -0.01 -0.02 3 1 0.02 0.01 0.00 0.07 0.00 0.02 0.15 0.00 0.02 4 1 0.01 0.01 0.00 -0.01 0.03 0.13 0.06 -0.02 0.11 5 6 0.00 0.00 0.00 -0.06 0.06 -0.03 0.01 -0.01 0.01 6 6 -0.01 -0.01 0.00 -0.07 0.01 -0.06 0.01 -0.07 0.05 7 1 -0.01 -0.03 0.00 -0.07 0.03 -0.06 0.02 -0.06 0.05 8 6 0.00 -0.01 -0.02 -0.11 -0.04 -0.01 0.02 -0.05 0.03 9 1 -0.03 0.01 -0.04 0.57 0.33 -0.01 0.00 -0.10 0.38 10 1 0.02 0.01 -0.02 -0.08 -0.05 -0.02 -0.05 -0.06 0.03 11 6 0.05 0.05 0.01 -0.04 0.04 0.02 0.02 -0.10 -0.02 12 1 -0.07 0.39 0.49 -0.09 0.16 0.06 0.01 -0.07 0.08 13 1 0.51 0.19 -0.28 0.07 0.05 0.01 0.06 -0.05 -0.13 14 1 -0.28 -0.35 -0.12 -0.08 0.01 0.00 -0.03 -0.23 -0.04 15 6 -0.01 0.00 0.00 -0.12 0.14 0.00 0.15 0.06 -0.02 16 1 -0.02 -0.01 0.00 -0.26 0.11 -0.02 -0.13 -0.10 0.07 17 1 0.00 -0.01 0.00 -0.04 0.09 -0.02 0.49 -0.14 -0.07 18 1 -0.01 0.00 0.01 -0.11 0.28 0.07 0.19 0.46 -0.07 19 8 -0.01 0.01 0.01 -0.05 0.05 -0.06 -0.15 0.06 -0.06 20 8 -0.04 0.01 0.00 0.37 -0.09 0.07 0.06 -0.04 0.04 21 8 0.00 -0.01 0.00 0.02 -0.08 -0.10 -0.09 -0.02 0.03 22 8 0.00 -0.03 -0.01 -0.02 -0.14 0.10 -0.07 0.14 -0.09 23 1 0.02 -0.03 -0.01 -0.06 -0.03 0.00 -0.10 0.10 -0.05 7 8 9 A A A Frequencies -- 199.8107 226.7611 235.9472 Red. masses -- 1.1936 1.3361 1.4031 Frc consts -- 0.0281 0.0405 0.0460 IR Inten -- 4.4137 61.4995 1.4375 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.08 -0.01 0.01 -0.04 -0.06 0.04 2 1 -0.31 0.09 -0.29 0.29 -0.09 0.16 0.16 -0.09 0.29 3 1 0.46 0.16 -0.04 -0.08 -0.15 0.02 -0.30 -0.24 0.05 4 1 -0.06 -0.30 0.38 0.13 0.20 -0.10 0.01 0.12 -0.17 5 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.00 -0.02 6 6 0.00 0.00 -0.03 -0.01 -0.02 -0.05 0.01 0.05 -0.03 7 1 -0.01 -0.02 -0.03 -0.04 -0.06 -0.04 0.02 0.05 -0.03 8 6 0.03 0.01 -0.02 0.05 0.00 -0.05 0.00 0.05 -0.03 9 1 -0.07 -0.07 0.00 -0.02 -0.04 0.08 -0.13 -0.19 0.19 10 1 0.05 -0.03 -0.02 0.12 -0.01 -0.05 -0.04 0.01 -0.02 11 6 0.00 0.04 0.06 0.00 0.03 0.05 -0.03 0.05 0.01 12 1 0.01 0.01 0.03 0.01 0.00 0.05 -0.02 0.03 0.02 13 1 -0.02 0.00 0.14 -0.01 -0.01 0.14 -0.04 0.04 0.04 14 1 -0.01 0.14 0.06 -0.04 0.13 0.05 -0.05 0.09 0.01 15 6 -0.05 0.01 0.01 -0.06 0.01 -0.01 0.01 0.01 -0.01 16 1 -0.30 -0.11 0.05 -0.07 0.02 -0.03 -0.31 -0.18 0.08 17 1 0.15 -0.13 -0.09 -0.08 0.02 -0.02 0.33 -0.20 -0.13 18 1 -0.03 0.28 0.07 -0.06 -0.01 0.03 0.05 0.40 0.01 19 8 0.02 -0.02 -0.01 -0.02 0.01 -0.01 0.01 -0.02 -0.01 20 8 -0.04 0.00 -0.03 0.00 -0.02 0.02 -0.04 -0.05 0.03 21 8 0.01 0.02 0.01 -0.01 0.03 0.03 0.05 0.03 -0.03 22 8 0.01 -0.02 0.00 -0.01 0.02 -0.03 0.04 -0.04 0.03 23 1 0.02 -0.10 0.08 -0.11 -0.57 0.58 0.09 0.17 -0.19 10 11 12 A A A Frequencies -- 251.8509 264.1842 296.2556 Red. masses -- 1.7696 1.1682 2.3054 Frc consts -- 0.0661 0.0480 0.1192 IR Inten -- 26.4274 86.4405 32.9242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.08 0.06 2 1 -0.21 0.05 0.00 -0.16 0.03 -0.02 -0.20 0.02 0.06 3 1 -0.13 0.04 0.01 0.07 -0.01 0.00 0.08 -0.11 0.03 4 1 -0.14 -0.12 -0.03 -0.07 -0.15 0.10 -0.09 -0.23 0.18 5 6 0.01 0.02 0.03 0.01 0.01 -0.02 0.00 -0.01 -0.02 6 6 0.01 0.04 0.02 0.01 0.02 -0.02 0.00 -0.01 -0.05 7 1 0.05 0.09 0.02 0.02 0.03 -0.02 0.02 -0.03 -0.06 8 6 -0.11 -0.03 0.06 -0.01 0.01 0.00 0.05 0.02 -0.08 9 1 0.04 0.06 -0.15 -0.23 -0.42 0.63 0.13 0.30 -0.37 10 1 -0.25 -0.07 0.07 -0.18 -0.11 0.02 0.32 0.15 -0.11 11 6 -0.02 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.05 0.01 12 1 -0.05 0.08 -0.05 -0.02 0.01 0.06 0.01 0.01 -0.01 13 1 0.04 0.03 -0.12 0.01 0.02 -0.03 -0.03 0.00 0.11 14 1 0.02 -0.12 -0.04 -0.05 -0.03 -0.01 -0.03 0.16 0.01 15 6 0.08 0.00 0.01 0.00 0.04 -0.01 0.15 0.08 -0.05 16 1 -0.02 -0.07 0.06 0.22 0.17 -0.09 0.37 0.19 -0.10 17 1 0.23 -0.08 -0.02 -0.21 0.19 0.09 0.10 0.17 0.12 18 1 0.10 0.16 -0.05 -0.02 -0.22 -0.02 0.14 -0.06 -0.23 19 8 0.07 -0.02 0.03 -0.02 0.01 -0.03 -0.04 0.04 0.00 20 8 0.00 0.01 0.00 0.01 -0.02 0.02 -0.09 -0.07 0.15 21 8 0.05 -0.02 -0.08 0.04 0.02 -0.02 -0.01 -0.01 -0.05 22 8 0.03 0.06 -0.03 0.03 0.00 0.01 -0.02 -0.04 0.02 23 1 -0.15 -0.50 0.56 0.02 -0.05 0.06 -0.04 -0.03 0.01 13 14 15 A A A Frequencies -- 321.5700 339.4617 361.3123 Red. masses -- 2.9171 3.4205 3.1008 Frc consts -- 0.1777 0.2322 0.2385 IR Inten -- 2.0251 19.2325 2.6882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 -0.02 0.01 0.04 0.06 -0.05 0.06 -0.14 2 1 -0.20 0.05 0.02 0.01 0.03 0.03 0.00 0.02 -0.18 3 1 -0.24 0.02 0.00 0.02 0.07 0.06 -0.21 0.20 -0.08 4 1 -0.16 -0.09 -0.12 0.01 0.05 0.07 -0.03 0.06 -0.34 5 6 -0.04 0.02 -0.01 0.00 0.01 0.09 0.03 -0.02 0.00 6 6 0.03 0.01 0.02 -0.03 0.04 0.00 -0.02 -0.06 -0.03 7 1 -0.01 0.09 0.03 0.08 0.11 -0.02 -0.03 -0.10 -0.03 8 6 0.22 0.03 0.06 0.10 0.11 -0.04 0.04 -0.04 -0.05 9 1 -0.01 0.06 0.02 -0.14 -0.23 0.41 -0.14 -0.27 0.16 10 1 0.43 0.20 0.03 0.33 0.29 -0.06 0.04 -0.08 -0.04 11 6 0.12 -0.15 -0.01 0.00 0.03 -0.03 0.03 -0.02 0.02 12 1 0.18 -0.29 0.03 0.04 -0.08 0.02 0.03 -0.03 0.04 13 1 0.00 -0.08 -0.17 -0.08 0.04 -0.06 0.04 -0.05 0.08 14 1 0.11 -0.29 -0.03 -0.05 0.02 -0.04 -0.01 0.04 0.02 15 6 -0.14 0.07 0.03 0.11 -0.12 0.04 0.03 0.22 0.03 16 1 -0.29 0.05 -0.01 0.16 -0.22 0.20 -0.06 0.32 -0.15 17 1 -0.11 0.04 -0.01 0.19 -0.19 -0.03 0.15 0.24 0.23 18 1 -0.14 0.17 0.16 0.12 -0.09 -0.10 0.05 0.39 0.04 19 8 -0.07 0.05 -0.01 -0.01 0.01 0.05 0.19 -0.07 0.08 20 8 -0.03 0.02 0.02 0.07 0.12 -0.10 0.00 -0.01 0.02 21 8 0.05 -0.04 -0.07 -0.08 -0.04 -0.15 -0.10 -0.02 0.04 22 8 0.05 0.00 0.00 -0.15 -0.14 0.06 -0.12 -0.05 0.01 23 1 -0.02 -0.08 0.10 -0.20 -0.22 0.14 -0.07 0.00 -0.05 16 17 18 A A A Frequencies -- 392.6315 412.8805 502.4035 Red. masses -- 3.4033 3.4506 2.1171 Frc consts -- 0.3091 0.3466 0.3148 IR Inten -- 3.6059 3.0088 4.3500 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.05 -0.05 0.03 -0.11 0.08 0.02 -0.01 0.02 2 1 0.26 -0.08 -0.24 -0.04 0.02 0.31 0.02 0.01 0.06 3 1 0.30 0.15 -0.06 0.12 -0.42 0.00 0.08 -0.10 -0.01 4 1 0.18 0.23 0.08 0.01 -0.16 0.24 0.01 0.01 0.11 5 6 -0.02 -0.03 -0.01 0.03 0.06 -0.14 -0.02 0.04 -0.06 6 6 -0.02 0.13 0.10 -0.03 0.06 -0.02 -0.06 -0.04 0.10 7 1 -0.03 0.30 0.10 -0.14 0.12 0.01 -0.19 -0.05 0.13 8 6 0.00 0.14 0.18 0.01 -0.02 0.13 -0.08 0.03 0.04 9 1 -0.01 -0.08 -0.15 -0.01 0.04 -0.06 -0.11 -0.20 0.20 10 1 -0.08 0.21 0.18 -0.22 -0.20 0.16 0.59 0.57 -0.04 11 6 0.00 -0.01 -0.05 0.06 -0.11 0.00 -0.04 0.06 -0.02 12 1 0.02 -0.09 -0.07 0.06 -0.12 -0.01 -0.05 0.11 -0.12 13 1 -0.12 0.09 -0.28 0.02 -0.03 -0.18 -0.01 0.06 -0.04 14 1 0.09 -0.24 -0.04 0.14 -0.30 0.00 0.05 0.04 0.00 15 6 0.01 0.07 0.00 -0.04 -0.02 -0.17 -0.03 0.02 -0.08 16 1 0.03 0.14 -0.09 -0.05 -0.08 -0.10 -0.02 0.00 -0.05 17 1 -0.02 0.12 0.09 -0.05 -0.05 -0.27 -0.04 0.02 -0.10 18 1 0.00 0.05 0.00 -0.04 -0.04 -0.14 -0.03 0.01 -0.07 19 8 -0.02 -0.11 -0.05 0.17 0.09 -0.02 0.09 0.00 -0.01 20 8 -0.08 -0.19 0.01 0.00 0.09 0.05 0.00 0.01 0.01 21 8 0.00 0.05 -0.09 -0.09 0.08 0.03 0.01 -0.17 0.02 22 8 -0.03 -0.06 0.02 -0.12 -0.07 0.02 0.04 0.06 -0.03 23 1 -0.03 -0.11 0.08 -0.02 -0.05 -0.02 -0.06 0.04 0.00 19 20 21 A A A Frequencies -- 559.1497 577.4189 621.7987 Red. masses -- 3.1509 3.7524 2.1164 Frc consts -- 0.5804 0.7371 0.4821 IR Inten -- 2.0560 6.8488 18.5930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.20 0.14 -0.04 0.16 0.09 0.02 -0.06 -0.05 2 1 0.07 0.11 0.08 -0.15 0.26 0.16 0.01 -0.06 -0.06 3 1 0.07 0.17 0.11 -0.17 0.18 0.12 -0.01 -0.02 -0.03 4 1 -0.02 0.39 0.28 -0.06 -0.01 -0.06 0.02 -0.08 -0.09 5 6 -0.18 0.11 0.02 0.18 0.16 0.02 0.03 -0.04 0.01 6 6 -0.09 0.01 -0.11 0.08 0.00 0.02 0.02 0.05 -0.07 7 1 -0.13 -0.04 -0.11 0.15 -0.05 0.00 0.08 0.09 -0.08 8 6 0.01 -0.09 -0.03 -0.03 -0.06 -0.04 -0.15 -0.14 0.04 9 1 -0.05 -0.15 0.05 -0.04 -0.12 -0.07 -0.03 -0.04 0.13 10 1 0.22 -0.13 -0.04 0.15 0.05 -0.06 0.72 0.32 -0.06 11 6 0.07 -0.09 0.03 0.01 -0.01 0.01 0.01 -0.05 0.02 12 1 0.06 -0.06 0.00 -0.02 0.07 -0.02 -0.08 0.20 -0.20 13 1 0.10 -0.09 0.01 0.08 -0.04 0.08 0.17 -0.04 -0.01 14 1 0.09 -0.11 0.03 0.01 0.05 0.01 0.22 -0.11 0.06 15 6 0.01 0.00 -0.09 0.01 -0.03 0.10 0.01 0.00 0.05 16 1 0.26 -0.07 0.11 -0.08 -0.21 0.28 -0.01 0.02 0.02 17 1 0.14 -0.05 -0.06 -0.23 -0.08 -0.30 0.02 0.01 0.09 18 1 0.02 -0.03 -0.47 -0.02 -0.24 0.38 0.02 0.03 0.09 19 8 0.03 -0.10 0.05 0.08 0.06 -0.21 -0.03 0.01 0.00 20 8 -0.01 -0.07 -0.03 -0.07 -0.17 0.02 0.01 0.02 0.00 21 8 0.03 0.06 0.02 -0.05 -0.02 0.02 0.00 0.15 -0.01 22 8 0.06 0.02 0.00 -0.09 -0.03 0.00 -0.01 -0.02 0.02 23 1 0.08 0.04 -0.03 -0.06 -0.03 0.01 0.09 -0.01 -0.01 22 23 24 A A A Frequencies -- 807.5592 888.4228 926.7423 Red. masses -- 3.4248 2.2802 1.9884 Frc consts -- 1.3159 1.0604 1.0061 IR Inten -- 9.8256 5.2290 4.3759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.06 0.07 0.04 -0.03 0.03 -0.04 -0.09 2 1 -0.08 0.15 0.13 -0.23 0.34 0.30 0.00 0.04 0.10 3 1 -0.07 0.09 0.08 -0.14 -0.17 -0.03 0.09 -0.30 -0.15 4 1 -0.02 -0.01 0.01 0.00 -0.39 -0.17 0.01 -0.08 0.06 5 6 0.08 -0.02 0.03 0.13 0.09 -0.04 0.00 0.10 -0.03 6 6 0.23 0.01 0.12 -0.10 -0.06 -0.10 -0.10 0.05 0.12 7 1 0.46 0.07 0.08 -0.19 -0.11 -0.08 -0.14 0.12 0.12 8 6 -0.02 -0.04 -0.03 0.01 0.03 0.06 -0.04 -0.02 -0.08 9 1 0.01 0.01 0.03 0.03 0.02 -0.02 0.00 -0.02 0.00 10 1 -0.01 0.17 -0.05 0.11 -0.14 0.06 -0.18 0.26 -0.10 11 6 -0.02 -0.01 -0.02 -0.03 0.05 0.02 0.10 -0.09 -0.03 12 1 -0.08 0.16 0.00 0.02 -0.08 -0.10 0.09 -0.10 0.29 13 1 0.15 -0.10 0.18 -0.19 0.18 -0.27 0.17 -0.28 0.40 14 1 -0.05 0.17 -0.01 0.11 -0.21 0.03 -0.27 0.28 -0.08 15 6 -0.05 0.03 -0.27 0.04 0.03 -0.01 0.03 0.03 0.04 16 1 -0.21 0.08 -0.40 -0.06 -0.04 0.03 0.00 -0.07 0.17 17 1 -0.15 0.08 -0.30 -0.10 0.03 -0.18 -0.07 0.01 -0.15 18 1 -0.06 0.06 -0.07 0.03 -0.06 0.21 0.02 -0.09 0.13 19 8 -0.09 -0.08 0.13 -0.08 -0.05 0.14 -0.02 -0.02 0.05 20 8 0.01 -0.02 -0.04 0.00 -0.05 -0.05 0.00 -0.02 -0.02 21 8 0.00 0.02 -0.01 0.01 0.00 0.01 0.01 0.03 -0.04 22 8 -0.06 -0.02 0.01 0.01 0.01 0.00 0.01 0.00 0.00 23 1 -0.01 -0.04 0.02 0.01 0.02 -0.01 0.02 -0.01 0.01 25 26 27 A A A Frequencies -- 952.0145 958.2469 999.6854 Red. masses -- 2.0615 2.0202 1.6170 Frc consts -- 1.1008 1.0930 0.9521 IR Inten -- 17.9753 21.5518 5.6474 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.05 0.03 -0.07 0.08 0.00 0.00 -0.03 2 1 0.08 -0.23 -0.24 0.00 -0.17 -0.32 0.00 0.02 0.05 3 1 0.02 0.04 -0.02 -0.19 0.49 0.23 0.03 -0.10 -0.05 4 1 0.05 -0.04 -0.15 0.06 -0.12 -0.35 -0.01 0.00 0.05 5 6 -0.04 0.12 0.04 0.04 -0.03 0.08 -0.02 0.02 -0.01 6 6 0.11 0.09 -0.05 -0.12 -0.10 0.04 -0.02 -0.05 0.05 7 1 0.11 0.02 -0.04 -0.04 -0.07 0.02 -0.04 -0.01 0.05 8 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.11 0.05 -0.02 9 1 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.00 0.00 -0.01 10 1 0.05 -0.12 0.00 -0.02 0.05 0.00 -0.10 -0.10 0.01 11 6 -0.02 0.00 0.01 0.02 0.01 0.00 -0.12 -0.08 0.01 12 1 -0.03 0.04 -0.07 0.06 -0.10 0.07 -0.33 0.55 -0.37 13 1 0.01 0.04 -0.06 -0.07 0.01 0.00 0.42 -0.09 0.07 14 1 0.08 -0.06 0.03 -0.07 0.01 -0.02 0.36 0.03 0.15 15 6 -0.04 0.11 0.02 0.00 0.07 -0.09 0.01 0.02 0.02 16 1 0.23 -0.21 0.55 -0.02 -0.12 0.15 0.01 -0.04 0.10 17 1 0.00 -0.08 -0.39 -0.13 -0.02 -0.44 -0.02 0.00 -0.07 18 1 -0.06 -0.17 -0.34 -0.03 -0.15 -0.04 0.00 -0.04 0.02 19 8 -0.02 -0.01 0.04 0.02 -0.02 -0.04 0.01 -0.01 0.00 20 8 0.00 -0.02 -0.02 0.00 0.04 0.03 0.00 0.00 0.00 21 8 0.03 -0.08 0.06 -0.04 0.08 -0.06 -0.07 0.02 -0.04 22 8 -0.06 0.01 -0.01 0.08 -0.01 0.02 0.07 -0.01 0.01 23 1 -0.04 0.00 -0.02 0.04 0.00 0.02 -0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1017.2038 1019.6307 1040.1135 Red. masses -- 2.0890 4.1715 3.1964 Frc consts -- 1.2735 2.5552 2.0374 IR Inten -- 1.6800 1.8530 0.6596 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.03 0.05 0.01 0.07 -0.11 -0.07 0.01 2 1 -0.17 0.16 0.04 -0.12 0.08 -0.04 0.26 -0.38 -0.25 3 1 -0.22 0.13 0.12 -0.19 0.26 0.16 0.22 0.04 -0.03 4 1 0.04 -0.36 -0.30 0.04 -0.22 -0.25 -0.04 0.40 0.22 5 6 0.00 -0.03 0.02 0.03 -0.04 0.00 0.00 -0.01 0.02 6 6 0.01 0.03 -0.01 -0.13 -0.05 0.03 -0.06 -0.07 0.04 7 1 -0.10 0.09 0.02 -0.32 -0.04 0.06 0.06 -0.12 0.01 8 6 -0.01 0.01 0.01 0.04 0.05 -0.01 0.02 -0.01 -0.02 9 1 0.03 0.00 0.03 -0.01 0.00 -0.02 0.04 0.01 0.02 10 1 -0.07 0.13 0.01 -0.13 0.10 0.00 0.05 -0.10 -0.01 11 6 0.01 -0.03 -0.02 -0.03 -0.08 0.00 -0.02 0.02 0.02 12 1 -0.01 0.04 0.06 -0.16 0.29 -0.11 0.00 -0.02 -0.07 13 1 0.08 -0.09 0.12 0.30 -0.15 0.17 -0.05 0.07 -0.10 14 1 -0.07 0.11 -0.03 0.12 0.11 0.06 0.06 -0.09 0.03 15 6 -0.10 -0.04 0.01 -0.04 -0.03 -0.01 0.07 0.01 -0.04 16 1 0.20 0.07 0.00 0.05 0.05 -0.07 -0.18 -0.02 -0.11 17 1 0.24 -0.08 0.31 0.09 -0.02 0.14 -0.16 0.07 -0.16 18 1 -0.06 0.13 -0.49 -0.02 0.05 -0.15 0.04 -0.06 0.36 19 8 0.03 0.15 0.05 0.00 -0.01 -0.03 0.05 0.22 0.14 20 8 -0.01 -0.11 -0.09 0.00 0.02 0.02 -0.02 -0.15 -0.13 21 8 -0.06 -0.01 0.00 0.33 0.03 0.01 0.07 0.04 -0.02 22 8 0.05 -0.01 0.01 -0.26 0.03 -0.05 -0.05 0.00 -0.01 23 1 -0.02 0.00 0.02 0.11 0.00 -0.09 0.05 0.00 -0.01 31 32 33 A A A Frequencies -- 1048.9374 1118.4469 1163.3070 Red. masses -- 2.7785 2.2421 2.1757 Frc consts -- 1.8012 1.6525 1.7348 IR Inten -- 19.5892 0.9329 4.8626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.08 -0.03 0.01 0.04 -0.03 0.03 0.00 2 1 0.02 -0.13 -0.20 0.02 -0.06 -0.07 0.02 0.01 0.05 3 1 -0.07 0.34 0.17 0.00 0.13 0.06 0.04 -0.04 -0.03 4 1 0.04 0.05 -0.14 -0.01 0.13 0.03 -0.03 0.10 0.09 5 6 0.05 -0.04 0.01 0.00 -0.03 -0.07 -0.01 -0.05 -0.03 6 6 -0.06 0.24 -0.13 0.04 -0.02 -0.11 0.08 -0.14 -0.15 7 1 -0.28 0.16 -0.07 -0.32 0.22 -0.03 0.13 -0.20 -0.17 8 6 -0.03 0.08 -0.06 0.09 -0.08 0.19 -0.10 0.16 0.06 9 1 0.01 0.03 0.02 0.01 0.02 0.01 0.01 0.01 -0.02 10 1 -0.09 0.03 -0.07 0.08 0.04 0.19 -0.41 0.71 0.04 11 6 0.04 -0.10 0.04 -0.05 0.02 -0.18 0.06 -0.07 0.06 12 1 -0.03 0.09 -0.03 -0.11 0.20 0.17 0.03 0.00 0.06 13 1 0.23 -0.14 0.14 0.05 -0.14 0.20 0.08 -0.09 0.12 14 1 0.17 -0.05 0.09 -0.36 0.52 -0.20 0.07 -0.05 0.06 15 6 0.08 -0.03 -0.05 0.04 0.03 0.03 0.01 0.04 0.02 16 1 -0.23 0.05 -0.29 -0.03 -0.06 0.11 0.01 -0.07 0.15 17 1 -0.15 0.08 -0.06 -0.05 0.01 -0.11 -0.01 -0.02 -0.13 18 1 0.07 0.00 0.41 0.02 -0.08 0.16 0.00 -0.11 -0.03 19 8 -0.03 0.00 0.02 -0.01 0.00 0.03 0.00 0.01 0.01 20 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 -0.04 -0.13 0.07 -0.01 0.00 0.02 -0.01 0.01 0.01 22 8 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.11 0.03 0.00 0.02 0.01 -0.01 0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 1212.8385 1234.6198 1262.2928 Red. masses -- 2.4957 2.2237 2.9994 Frc consts -- 2.1630 1.9970 2.8159 IR Inten -- 33.8298 3.7279 18.5315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.05 0.03 -0.04 -0.04 -0.10 0.04 -0.08 2 1 0.15 -0.32 -0.27 0.03 -0.07 -0.09 0.22 -0.06 0.22 3 1 0.17 0.26 0.06 0.02 -0.15 -0.06 0.27 -0.22 -0.19 4 1 0.02 0.30 -0.07 0.02 -0.20 -0.14 -0.09 0.19 0.34 5 6 0.18 0.22 -0.10 -0.07 0.18 0.17 0.27 -0.12 0.19 6 6 0.03 -0.06 0.01 -0.07 -0.04 -0.08 -0.13 0.05 -0.05 7 1 -0.25 -0.13 0.06 0.63 -0.12 -0.21 0.02 -0.04 -0.08 8 6 0.00 0.01 0.00 0.02 0.04 0.09 0.01 0.02 0.03 9 1 -0.01 -0.02 -0.05 -0.02 -0.05 -0.02 -0.01 -0.03 -0.05 10 1 -0.09 0.14 0.00 0.06 -0.01 0.10 0.10 -0.13 0.04 11 6 0.00 0.00 0.02 0.00 -0.03 -0.06 0.00 -0.02 -0.04 12 1 0.00 0.00 -0.03 -0.04 0.09 0.09 -0.02 0.05 0.06 13 1 -0.01 0.01 -0.02 0.06 -0.10 0.12 0.06 -0.07 0.08 14 1 0.01 -0.03 0.01 -0.07 0.18 -0.05 -0.03 0.10 -0.03 15 6 -0.07 -0.09 0.03 0.02 -0.08 -0.06 -0.11 0.04 -0.03 16 1 0.18 0.17 -0.19 -0.12 0.11 -0.34 0.17 0.07 0.03 17 1 0.17 -0.05 0.37 -0.10 0.08 0.15 0.14 -0.14 -0.18 18 1 -0.01 0.25 -0.17 0.03 0.19 0.11 -0.08 0.00 -0.46 19 8 -0.05 -0.05 0.03 0.02 0.00 -0.04 -0.02 0.01 -0.02 20 8 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 21 8 -0.03 0.02 -0.02 0.00 -0.01 0.03 0.01 -0.02 0.02 22 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 37 38 39 A A A Frequencies -- 1329.2888 1339.5234 1400.1346 Red. masses -- 1.2603 1.5502 1.1358 Frc consts -- 1.3121 1.6388 1.3118 IR Inten -- 1.8540 3.4054 44.9647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.01 0.04 0.01 -0.01 -0.01 2 1 0.03 -0.02 -0.01 -0.09 0.04 -0.01 -0.06 0.04 0.04 3 1 0.02 -0.02 -0.01 0.00 0.16 0.07 -0.02 0.05 0.01 4 1 -0.01 -0.01 0.00 0.03 0.14 -0.05 0.02 0.06 0.02 5 6 0.02 0.01 0.01 0.04 -0.04 -0.16 0.00 0.00 0.00 6 6 -0.05 -0.03 -0.03 -0.09 0.00 0.03 -0.01 0.01 0.01 7 1 0.19 0.77 -0.07 0.78 0.13 -0.15 0.06 -0.09 0.00 8 6 0.06 -0.09 -0.03 -0.02 0.05 0.01 0.02 -0.03 0.00 9 1 -0.01 -0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 0.02 10 1 -0.28 0.38 -0.04 0.17 -0.24 0.02 -0.07 0.10 0.00 11 6 -0.02 0.02 0.05 0.00 -0.02 -0.02 0.03 -0.02 0.03 12 1 -0.01 0.01 -0.18 0.00 -0.01 0.08 -0.07 0.21 -0.18 13 1 -0.05 0.12 -0.17 0.06 -0.07 0.10 -0.19 0.06 -0.14 14 1 -0.04 -0.04 0.02 0.03 0.02 -0.01 -0.22 0.08 -0.04 15 6 0.00 0.00 0.00 -0.03 0.02 0.01 0.00 0.00 -0.01 16 1 -0.01 0.02 -0.03 0.14 -0.06 0.19 0.01 -0.02 0.03 17 1 0.01 -0.01 -0.01 0.17 -0.04 0.12 0.03 0.01 0.04 18 1 0.00 -0.01 -0.04 -0.03 -0.08 0.10 -0.01 -0.02 0.04 19 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 -0.02 0.03 0.00 -0.02 0.02 0.03 0.03 0.03 22 8 0.00 0.01 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 23 1 0.14 -0.02 0.01 -0.01 0.00 0.01 -0.85 0.13 -0.06 40 41 42 A A A Frequencies -- 1405.0591 1410.6018 1424.5608 Red. masses -- 1.2033 1.3317 1.1221 Frc consts -- 1.3996 1.5613 1.3416 IR Inten -- 10.5057 14.5422 41.6571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.03 -0.10 -0.08 0.00 -0.02 -0.01 2 1 0.04 -0.04 -0.08 -0.24 0.24 0.40 -0.05 0.05 0.09 3 1 0.02 -0.09 -0.01 -0.13 0.43 0.07 -0.01 0.11 0.02 4 1 -0.01 -0.06 -0.05 0.08 0.36 0.29 0.02 0.09 0.05 5 6 0.00 0.00 0.00 -0.01 0.02 0.06 0.01 0.01 0.00 6 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 7 1 0.00 0.11 0.00 -0.08 0.03 0.00 0.04 0.01 -0.01 8 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 9 1 -0.03 -0.11 -0.10 -0.03 -0.10 -0.09 0.22 0.71 0.59 10 1 -0.03 0.08 0.00 -0.04 0.06 0.00 -0.02 0.03 0.00 11 6 -0.09 0.06 -0.04 -0.03 0.02 -0.01 -0.02 0.01 -0.01 12 1 0.13 -0.45 0.26 0.04 -0.14 0.06 0.02 -0.06 0.08 13 1 0.41 -0.03 0.16 0.12 0.00 0.03 0.05 0.00 0.01 14 1 0.41 -0.12 0.08 0.11 -0.02 0.03 0.10 0.00 0.02 15 6 0.01 0.00 0.02 -0.02 0.00 -0.07 0.00 -0.01 0.02 16 1 -0.04 0.04 -0.06 0.07 -0.14 0.16 -0.02 0.06 -0.07 17 1 -0.04 -0.01 -0.07 0.10 0.07 0.25 -0.07 -0.02 -0.09 18 1 0.01 0.00 -0.07 -0.03 -0.02 0.23 0.01 0.05 -0.10 19 8 -0.01 0.01 0.00 0.00 0.01 -0.01 0.04 -0.04 -0.01 20 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 -0.02 21 8 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.46 0.07 -0.03 0.06 -0.01 0.00 -0.03 0.00 0.00 43 44 45 A A A Frequencies -- 1427.2316 1446.8562 1483.1625 Red. masses -- 1.2439 1.4817 1.0732 Frc consts -- 1.4928 1.8275 1.3909 IR Inten -- 22.5148 14.9822 4.7995 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 2 1 -0.20 0.15 0.15 0.08 -0.05 -0.01 -0.07 0.02 -0.09 3 1 -0.07 0.21 0.05 -0.06 0.00 0.00 -0.07 -0.07 0.00 4 1 0.06 0.25 0.10 -0.03 -0.07 0.11 0.02 0.06 0.02 5 6 -0.01 0.00 -0.03 0.00 0.02 0.04 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.05 -0.12 0.00 0.01 0.00 0.00 7 1 0.08 0.06 -0.01 -0.25 0.68 0.06 -0.01 0.01 0.01 8 6 -0.01 0.02 0.00 -0.08 0.11 -0.03 -0.02 0.01 -0.01 9 1 -0.06 -0.20 -0.16 0.01 0.04 0.02 -0.01 -0.02 -0.02 10 1 0.06 -0.08 0.00 0.27 -0.41 -0.02 0.02 -0.02 -0.02 11 6 0.01 -0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.07 0.02 12 1 -0.02 0.06 -0.01 -0.03 0.14 0.16 0.01 -0.05 0.31 13 1 -0.05 -0.01 0.01 -0.17 -0.09 0.11 0.04 0.21 -0.55 14 1 -0.04 0.00 -0.01 0.06 -0.05 0.00 0.24 0.63 0.15 15 6 0.04 -0.03 0.11 0.00 -0.01 -0.02 -0.01 0.00 0.00 16 1 -0.13 0.24 -0.31 0.04 -0.03 0.03 0.04 0.06 -0.06 17 1 -0.31 -0.07 -0.44 -0.02 0.03 0.04 0.09 -0.07 -0.05 18 1 0.07 0.16 -0.42 0.00 0.06 0.06 -0.01 -0.05 0.05 19 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.21 0.03 -0.02 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1484.6425 1487.5241 1494.1145 Red. masses -- 1.0551 1.0645 1.0625 Frc consts -- 1.3702 1.3877 1.3974 IR Inten -- 0.8619 6.6406 3.3195 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.02 2 1 -0.30 0.10 -0.28 0.00 -0.03 -0.10 -0.17 0.13 0.15 3 1 -0.16 -0.26 -0.01 -0.17 -0.04 0.02 0.46 -0.03 -0.09 4 1 0.07 0.26 0.01 -0.01 -0.01 0.15 0.07 0.19 -0.45 5 6 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 6 6 0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 -0.02 0.00 7 1 -0.05 0.01 0.00 -0.03 0.05 0.00 -0.07 0.09 0.02 8 6 0.01 -0.01 0.00 -0.03 0.04 0.01 -0.02 0.03 0.00 9 1 0.00 0.01 0.02 0.01 0.04 0.03 0.00 0.02 0.02 10 1 -0.01 0.02 0.00 0.08 -0.13 0.02 0.07 -0.11 0.00 11 6 0.00 0.02 -0.01 0.00 0.00 0.04 0.00 -0.01 0.01 12 1 -0.03 0.08 0.03 0.12 -0.34 -0.47 0.03 -0.10 -0.13 13 1 -0.12 -0.07 0.16 0.51 0.05 -0.10 0.15 0.02 -0.04 14 1 0.03 -0.18 -0.02 -0.43 0.13 -0.08 -0.13 0.07 -0.02 15 6 -0.03 0.02 0.01 -0.01 -0.01 0.00 0.02 0.03 0.00 16 1 0.13 0.25 -0.24 0.16 0.08 -0.03 -0.38 -0.06 -0.07 17 1 0.41 -0.29 -0.19 0.03 -0.07 -0.10 0.14 0.02 0.16 18 1 -0.06 -0.27 0.23 0.00 0.08 0.11 -0.02 -0.36 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1502.0798 1518.3394 2992.2144 Red. masses -- 1.0595 1.0550 1.0508 Frc consts -- 1.4084 1.4329 5.5430 IR Inten -- 3.9888 5.6497 13.0633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.00 2 1 0.39 -0.13 0.35 -0.03 0.08 0.24 0.00 0.00 0.00 3 1 0.06 0.38 0.04 0.43 0.06 -0.07 0.00 0.00 0.00 4 1 -0.09 -0.37 0.11 0.03 0.02 -0.39 0.00 0.00 0.00 5 6 -0.03 0.02 -0.02 -0.03 -0.03 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.02 0.00 -0.04 0.02 0.01 -0.01 0.00 -0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.86 0.32 -0.01 13 1 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.24 -0.11 14 1 0.00 0.01 0.00 0.02 0.00 0.01 -0.10 -0.03 0.28 15 6 -0.01 0.02 0.03 -0.03 -0.02 -0.01 0.00 0.00 0.00 16 1 -0.05 0.20 -0.25 0.50 0.14 0.03 0.00 0.00 0.00 17 1 0.33 -0.23 -0.13 -0.06 -0.10 -0.26 0.00 0.00 0.00 18 1 -0.04 -0.33 0.09 0.01 0.36 0.31 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3029.1442 3061.6511 3069.5404 Red. masses -- 1.0845 1.0358 1.0812 Frc consts -- 5.8630 5.7206 6.0023 IR Inten -- 24.4030 16.7480 14.2394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.04 0.00 0.00 0.00 2 1 -0.01 -0.01 0.01 0.25 0.39 -0.14 0.00 0.01 0.00 3 1 -0.01 0.01 -0.05 0.14 -0.14 0.64 0.00 0.00 0.01 4 1 0.02 0.00 0.00 -0.54 0.10 -0.06 -0.01 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 -0.02 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.00 0.97 0.01 0.00 0.04 0.00 0.00 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 -0.05 12 1 0.03 0.01 0.00 0.01 0.00 0.00 -0.34 -0.12 -0.01 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 -0.43 -0.21 14 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.21 -0.06 0.77 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 0.04 0.03 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 18 1 0.02 0.00 0.00 0.09 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3072.9512 3118.2135 3138.6653 Red. masses -- 1.0367 1.1009 1.1020 Frc consts -- 5.7680 6.3069 6.3962 IR Inten -- 10.4834 16.4213 18.1864 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 -0.05 0.04 -0.07 2 1 -0.03 -0.04 0.02 0.00 0.00 0.00 -0.14 -0.20 0.06 3 1 -0.02 0.02 -0.09 0.00 0.00 0.00 0.13 -0.14 0.68 4 1 0.06 -0.01 0.01 0.00 0.00 0.00 0.64 -0.11 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 -0.01 -0.11 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 -0.06 -0.07 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.06 0.01 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.76 0.35 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.14 -0.06 0.50 0.00 0.00 0.00 15 6 -0.02 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.35 0.26 0.00 0.00 0.00 -0.01 0.03 0.02 17 1 -0.25 -0.48 0.19 0.00 0.00 0.00 -0.02 -0.03 0.01 18 1 0.66 -0.07 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3148.5231 3157.3315 3165.4742 Red. masses -- 1.1026 1.1023 1.1011 Frc consts -- 6.4397 6.4746 6.5008 IR Inten -- 7.1538 15.1078 11.2686 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.07 -0.05 0.03 0.00 0.00 0.00 2 1 -0.13 -0.20 0.07 0.41 0.65 -0.22 0.02 0.04 -0.01 3 1 0.02 -0.01 0.08 -0.04 0.02 -0.15 0.00 0.00 -0.02 4 1 -0.11 0.02 -0.01 0.48 -0.10 0.06 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.13 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 -0.08 -0.03 0.03 -0.02 0.00 0.01 0.02 -0.09 -0.03 16 1 0.03 -0.15 -0.10 0.02 -0.08 -0.06 -0.23 0.65 0.50 17 1 0.27 0.55 -0.22 0.07 0.15 -0.06 0.20 0.37 -0.17 18 1 0.67 -0.07 0.03 0.20 -0.02 0.01 -0.18 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.5425 3703.0900 3827.4251 Red. masses -- 1.0872 1.0679 1.0684 Frc consts -- 6.5002 8.6280 9.2217 IR Inten -- 11.2291 46.2673 37.3122 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 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.90 -0.42 0.09 0.00 0.00 0.00 10 1 0.07 0.07 0.98 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.09 0.07 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.06 0.03 -0.01 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 0.01 0.04 0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.71 -0.70 ------------------- - 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 -- 1131.614901628.553262276.70449 X 0.98974 -0.14143 0.02015 Y 0.14120 0.98991 0.01226 Z -0.02168 -0.00929 0.99972 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07654 0.05318 0.03804 Rotational constants (GHZ): 1.59484 1.10819 0.79270 Zero-point vibrational energy 500842.5 (Joules/Mol) 119.70423 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.95 106.64 152.68 193.67 218.68 (Kelvin) 269.55 287.48 326.26 339.47 362.36 380.10 426.25 462.67 488.41 519.85 564.91 594.04 722.85 804.49 830.78 894.63 1161.90 1278.24 1333.37 1369.73 1378.70 1438.32 1463.53 1467.02 1496.49 1509.19 1609.19 1673.74 1745.00 1776.34 1816.16 1912.55 1927.27 2014.48 2021.56 2029.54 2049.62 2053.47 2081.70 2133.94 2136.07 2140.21 2149.69 2161.16 2184.55 4305.12 4358.26 4405.03 4416.38 4421.29 4486.41 4515.83 4530.02 4542.69 4554.41 4583.28 5327.91 5506.80 Zero-point correction= 0.190761 (Hartree/Particle) Thermal correction to Energy= 0.203875 Thermal correction to Enthalpy= 0.204819 Thermal correction to Gibbs Free Energy= 0.151518 Sum of electronic and zero-point Energies= -536.961475 Sum of electronic and thermal Energies= -536.948361 Sum of electronic and thermal Enthalpies= -536.947417 Sum of electronic and thermal Free Energies= -537.000718 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.933 46.866 112.182 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.819 Vibrational 126.156 40.904 40.078 Vibration 1 0.595 1.980 5.081 Vibration 2 0.599 1.966 4.041 Vibration 3 0.605 1.944 3.339 Vibration 4 0.613 1.919 2.879 Vibration 5 0.619 1.900 2.647 Vibration 6 0.632 1.857 2.254 Vibration 7 0.638 1.840 2.135 Vibration 8 0.650 1.800 1.904 Vibration 9 0.655 1.786 1.833 Vibration 10 0.664 1.760 1.718 Vibration 11 0.671 1.739 1.634 Vibration 12 0.690 1.681 1.438 Vibration 13 0.707 1.632 1.302 Vibration 14 0.719 1.597 1.215 Vibration 15 0.735 1.552 1.116 Vibration 16 0.760 1.486 0.990 Vibration 17 0.777 1.442 0.916 Vibration 18 0.858 1.245 0.652 Vibration 19 0.915 1.120 0.526 Vibration 20 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.202714D-69 -69.693116 -160.474329 Total V=0 0.112354D+19 18.050587 41.563012 Vib (Bot) 0.193203D-83 -83.713986 -192.758576 Vib (Bot) 1 0.472732D+01 0.674615 1.553359 Vib (Bot) 2 0.278105D+01 0.444209 1.022828 Vib (Bot) 3 0.193155D+01 0.285905 0.658321 Vib (Bot) 4 0.151270D+01 0.179754 0.413899 Vib (Bot) 5 0.133333D+01 0.124938 0.287681 Vib (Bot) 6 0.106930D+01 0.029099 0.067003 Vib (Bot) 7 0.997993D+00 -0.000872 -0.002009 Vib (Bot) 8 0.869795D+00 -0.060583 -0.139497 Vib (Bot) 9 0.832561D+00 -0.079584 -0.183249 Vib (Bot) 10 0.774268D+00 -0.111109 -0.255837 Vib (Bot) 11 0.733690D+00 -0.134487 -0.309668 Vib (Bot) 12 0.643281D+00 -0.191599 -0.441173 Vib (Bot) 13 0.584028D+00 -0.233567 -0.537807 Vib (Bot) 14 0.547185D+00 -0.261866 -0.602969 Vib (Bot) 15 0.506848D+00 -0.295123 -0.679545 Vib (Bot) 16 0.456388D+00 -0.340666 -0.784412 Vib (Bot) 17 0.427582D+00 -0.368981 -0.849610 Vib (Bot) 18 0.326435D+00 -0.486203 -1.119524 Vib (Bot) 19 0.278192D+00 -0.555655 -1.279443 Vib (Bot) 20 0.264584D+00 -0.577436 -1.329596 Vib (V=0) 0.107082D+05 4.029716 9.278765 Vib (V=0) 1 0.525369D+01 0.720464 1.658931 Vib (V=0) 2 0.332564D+01 0.521875 1.201662 Vib (V=0) 3 0.249521D+01 0.397107 0.914374 Vib (V=0) 4 0.209320D+01 0.320810 0.738692 Vib (V=0) 5 0.192400D+01 0.284205 0.654406 Vib (V=0) 6 0.168042D+01 0.225419 0.519046 Vib (V=0) 7 0.161624D+01 0.208506 0.480102 Vib (V=0) 8 0.150327D+01 0.177036 0.407641 Vib (V=0) 9 0.147116D+01 0.167661 0.386053 Vib (V=0) 10 0.142168D+01 0.152801 0.351838 Vib (V=0) 11 0.138786D+01 0.142347 0.327765 Vib (V=0) 12 0.131475D+01 0.118842 0.273643 Vib (V=0) 13 0.126882D+01 0.103401 0.238089 Vib (V=0) 14 0.124122D+01 0.093850 0.216097 Vib (V=0) 15 0.121197D+01 0.083490 0.192243 Vib (V=0) 16 0.117697D+01 0.070766 0.162944 Vib (V=0) 17 0.115790D+01 0.063669 0.146604 Vib (V=0) 18 0.109713D+01 0.040257 0.092694 Vib (V=0) 19 0.107218D+01 0.030268 0.069695 Vib (V=0) 20 0.106569D+01 0.027631 0.063622 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.733247D+06 5.865250 13.505237 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000031 -0.000002772 -0.000001629 2 1 0.000002005 0.000000719 -0.000001670 3 1 0.000000150 -0.000002231 0.000002355 4 1 -0.000001631 0.000001973 -0.000000169 5 6 0.000010758 0.000004818 -0.000000620 6 6 -0.000018146 -0.000020904 0.000007755 7 1 0.000002721 0.000000501 0.000002901 8 6 0.000001697 0.000003539 0.000001868 9 1 0.000001767 0.000000516 0.000001552 10 1 -0.000000032 -0.000000962 -0.000001229 11 6 -0.000005876 0.000004184 -0.000003122 12 1 0.000003875 -0.000001315 0.000000273 13 1 0.000000721 -0.000003262 -0.000000796 14 1 -0.000000125 -0.000000661 0.000002918 15 6 -0.000001079 -0.000000461 -0.000002299 16 1 0.000001308 -0.000000046 -0.000002082 17 1 0.000000920 0.000002530 -0.000001970 18 1 -0.000001620 -0.000000330 0.000000667 19 8 -0.000002275 -0.000006802 0.000004885 20 8 -0.000002158 0.000006608 0.000000126 21 8 0.000016235 0.000013568 -0.000008981 22 8 -0.000012531 -0.000004584 -0.000007508 23 1 0.000003284 0.000005374 0.000006773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020904 RMS 0.000005572 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018932 RMS 0.000002967 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 --- 0.00096 0.00134 0.00204 0.00277 0.00563 Eigenvalues --- 0.00614 0.00643 0.00912 0.01030 0.01977 Eigenvalues --- 0.04105 0.04364 0.04462 0.04517 0.04618 Eigenvalues --- 0.04801 0.05523 0.05697 0.06016 0.06970 Eigenvalues --- 0.07549 0.07824 0.10690 0.11951 0.12252 Eigenvalues --- 0.12646 0.13172 0.13518 0.13882 0.14069 Eigenvalues --- 0.14699 0.15127 0.16230 0.17377 0.18778 Eigenvalues --- 0.18918 0.19536 0.19813 0.21628 0.24937 Eigenvalues --- 0.26146 0.27745 0.29071 0.29849 0.31221 Eigenvalues --- 0.32278 0.32372 0.33191 0.33827 0.34151 Eigenvalues --- 0.34391 0.34428 0.34561 0.34719 0.35069 Eigenvalues --- 0.35152 0.35341 0.35950 0.36035 0.41951 Eigenvalues --- 0.44900 0.49888 0.52524 Angle between quadratic step and forces= 79.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019235 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05566 0.00000 0.00000 -0.00001 -0.00001 2.05566 R2 2.05994 0.00000 0.00000 -0.00001 -0.00001 2.05993 R3 2.05719 0.00000 0.00000 -0.00001 -0.00001 2.05718 R4 2.87794 0.00000 0.00000 0.00001 0.00001 2.87795 R5 2.94105 0.00001 0.00000 0.00004 0.00004 2.94110 R6 2.87175 -0.00001 0.00000 -0.00002 -0.00002 2.87172 R7 2.71047 0.00000 0.00000 -0.00002 -0.00002 2.71045 R8 2.07010 0.00000 0.00000 -0.00001 -0.00001 2.07009 R9 2.80992 0.00000 0.00000 0.00002 0.00002 2.80994 R10 2.71314 -0.00002 0.00000 -0.00010 -0.00010 2.71304 R11 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R12 2.80398 0.00000 0.00000 0.00001 0.00001 2.80399 R13 1.82987 0.00000 0.00000 0.00000 0.00000 1.82987 R14 2.07490 0.00000 0.00000 -0.00001 -0.00001 2.07489 R15 2.05962 0.00000 0.00000 -0.00001 -0.00001 2.05960 R16 2.06368 0.00000 0.00000 -0.00001 -0.00001 2.06367 R17 2.05309 0.00000 0.00000 -0.00001 -0.00001 2.05308 R18 2.05676 0.00000 0.00000 -0.00001 -0.00001 2.05675 R19 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R20 2.68160 0.00001 0.00000 0.00002 0.00002 2.68162 R21 2.69199 0.00001 0.00000 0.00005 0.00005 2.69203 R22 1.81918 -0.00001 0.00000 -0.00002 -0.00002 1.81916 A1 1.90018 0.00000 0.00000 -0.00002 -0.00002 1.90016 A2 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A3 1.92062 0.00000 0.00000 0.00001 0.00001 1.92063 A4 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A5 1.92905 0.00000 0.00000 0.00003 0.00003 1.92908 A6 1.91604 0.00000 0.00000 -0.00003 -0.00003 1.91601 A7 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A8 1.93940 0.00000 0.00000 -0.00001 -0.00001 1.93939 A9 1.78792 0.00000 0.00000 0.00001 0.00001 1.78793 A10 1.97473 0.00000 0.00000 -0.00001 -0.00001 1.97473 A11 1.87754 0.00000 0.00000 0.00000 0.00000 1.87754 A12 1.95969 0.00000 0.00000 0.00000 0.00000 1.95970 A13 1.86578 0.00000 0.00000 -0.00004 -0.00004 1.86574 A14 2.01983 0.00000 0.00000 -0.00004 -0.00004 2.01979 A15 1.82865 0.00000 0.00000 0.00003 0.00003 1.82868 A16 1.91161 0.00000 0.00000 -0.00001 -0.00001 1.91160 A17 1.89279 0.00000 0.00000 0.00003 0.00003 1.89283 A18 1.93947 0.00000 0.00000 0.00003 0.00003 1.93950 A19 2.04052 0.00000 0.00000 -0.00001 -0.00001 2.04051 A20 2.12180 0.00000 0.00000 -0.00002 -0.00002 2.12178 A21 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A22 1.92534 0.00000 0.00000 -0.00002 -0.00002 1.92532 A23 1.95628 0.00000 0.00000 0.00000 0.00000 1.95627 A24 1.94830 0.00000 0.00000 -0.00001 -0.00001 1.94829 A25 1.87105 0.00000 0.00000 0.00003 0.00003 1.87108 A26 1.86242 0.00000 0.00000 0.00000 0.00000 1.86242 A27 1.89642 0.00000 0.00000 0.00001 0.00001 1.89643 A28 1.95641 0.00000 0.00000 -0.00003 -0.00003 1.95638 A29 1.91171 0.00000 0.00000 0.00000 0.00000 1.91170 A30 1.90716 0.00000 0.00000 0.00002 0.00002 1.90718 A31 1.89681 0.00000 0.00000 0.00002 0.00002 1.89682 A32 1.88749 0.00000 0.00000 -0.00001 -0.00001 1.88748 A33 1.90352 0.00000 0.00000 -0.00001 -0.00001 1.90351 A34 1.95335 0.00001 0.00000 0.00003 0.00003 1.95338 A35 1.78605 0.00000 0.00000 0.00001 0.00001 1.78606 A36 1.88540 0.00000 0.00000 -0.00001 -0.00001 1.88539 A37 1.76748 0.00000 0.00000 -0.00004 -0.00004 1.76743 D1 -1.04855 0.00000 0.00000 -0.00033 -0.00033 -1.04888 D2 1.14814 0.00000 0.00000 -0.00034 -0.00034 1.14780 D3 -3.03897 0.00000 0.00000 -0.00033 -0.00033 -3.03930 D4 1.05077 0.00000 0.00000 -0.00032 -0.00032 1.05044 D5 -3.03573 0.00000 0.00000 -0.00034 -0.00034 -3.03606 D6 -0.93965 0.00000 0.00000 -0.00033 -0.00033 -0.93998 D7 3.13907 0.00000 0.00000 -0.00032 -0.00032 3.13875 D8 -0.94743 0.00000 0.00000 -0.00034 -0.00034 -0.94776 D9 1.14865 0.00000 0.00000 -0.00033 -0.00033 1.14832 D10 -0.84496 0.00000 0.00000 -0.00015 -0.00015 -0.84512 D11 -2.97932 0.00000 0.00000 -0.00008 -0.00008 -2.97940 D12 1.16169 0.00000 0.00000 -0.00012 -0.00012 1.16157 D13 -3.02134 0.00000 0.00000 -0.00014 -0.00014 -3.02148 D14 1.12749 0.00000 0.00000 -0.00007 -0.00007 1.12742 D15 -1.01469 0.00000 0.00000 -0.00011 -0.00011 -1.01480 D16 1.08705 0.00000 0.00000 -0.00014 -0.00014 1.08691 D17 -1.04730 0.00000 0.00000 -0.00007 -0.00007 -1.04737 D18 3.09371 0.00000 0.00000 -0.00011 -0.00011 3.09360 D19 -3.12473 0.00000 0.00000 -0.00033 -0.00033 -3.12506 D20 -1.01786 0.00000 0.00000 -0.00032 -0.00032 -1.01818 D21 1.06638 0.00000 0.00000 -0.00032 -0.00032 1.06606 D22 -0.96187 0.00000 0.00000 -0.00034 -0.00034 -0.96221 D23 1.14500 0.00000 0.00000 -0.00033 -0.00033 1.14466 D24 -3.05395 0.00000 0.00000 -0.00033 -0.00033 -3.05428 D25 1.16757 0.00000 0.00000 -0.00034 -0.00034 1.16723 D26 -3.00875 0.00000 0.00000 -0.00034 -0.00034 -3.00908 D27 -0.92451 0.00000 0.00000 -0.00033 -0.00033 -0.92484 D28 -2.85002 0.00000 0.00000 -0.00004 -0.00004 -2.85006 D29 1.41571 0.00000 0.00000 -0.00004 -0.00004 1.41567 D30 -0.76811 0.00000 0.00000 -0.00003 -0.00003 -0.76815 D31 -1.13152 0.00000 0.00000 -0.00006 -0.00006 -1.13158 D32 2.32923 0.00000 0.00000 -0.00001 -0.00001 2.32922 D33 3.04184 0.00000 0.00000 0.00002 0.00002 3.04187 D34 0.21941 0.00000 0.00000 0.00008 0.00008 0.21949 D35 0.95093 0.00000 0.00000 -0.00003 -0.00003 0.95091 D36 -1.87150 0.00000 0.00000 0.00003 0.00003 -1.87147 D37 -2.99562 0.00000 0.00000 -0.00002 -0.00002 -2.99564 D38 -1.00792 0.00000 0.00000 -0.00003 -0.00003 -1.00795 D39 1.09415 0.00000 0.00000 -0.00001 -0.00001 1.09415 D40 1.36052 0.00000 0.00000 -0.00023 -0.00023 1.36029 D41 -2.83914 0.00000 0.00000 -0.00021 -0.00021 -2.83934 D42 -0.70704 0.00000 0.00000 -0.00021 -0.00021 -0.70725 D43 -1.45555 0.00000 0.00000 -0.00017 -0.00017 -1.45572 D44 0.62798 0.00000 0.00000 -0.00015 -0.00015 0.62783 D45 2.76007 0.00000 0.00000 -0.00015 -0.00015 2.75993 D46 -1.36069 0.00000 0.00000 0.00018 0.00018 -1.36051 D47 1.86262 0.00000 0.00000 0.00029 0.00029 1.86291 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-4.412145D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5229 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5563 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5197 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4343 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0955 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4869 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4357 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0832 -DE/DX = 0.0 ! ! R12 R(8,11) 1.4838 -DE/DX = 0.0 ! ! R13 R(9,20) 0.9683 -DE/DX = 0.0 ! ! R14 R(11,12) 1.098 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0921 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0864 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.419 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4245 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9627 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8724 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0814 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.0434 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4998 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5265 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7809 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.6986 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.1195 -DE/DX = 0.0 ! ! A9 A(1,5,19) 102.4402 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.1439 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.5753 -DE/DX = 0.0 ! ! A12 A(15,5,19) 112.2822 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.9013 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.7277 -DE/DX = 0.0 ! ! A15 A(5,6,21) 104.774 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.5271 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.4491 -DE/DX = 0.0 ! ! A18 A(8,6,21) 111.1235 -DE/DX = 0.0 ! ! A19 A(6,8,10) 116.9131 -DE/DX = 0.0 ! ! A20 A(6,8,11) 121.5702 -DE/DX = 0.0 ! ! A21 A(10,8,11) 118.9719 -DE/DX = 0.0 ! ! A22 A(8,11,12) 110.3139 -DE/DX = 0.0 ! ! A23 A(8,11,13) 112.0864 -DE/DX = 0.0 ! ! A24 A(8,11,14) 111.6294 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.203 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.7086 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6569 -DE/DX = 0.0 ! ! A28 A(5,15,16) 112.094 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.5327 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.2719 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.679 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.1452 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.0636 -DE/DX = 0.0 ! ! A34 A(5,19,20) 111.9186 -DE/DX = 0.0 ! ! A35 A(9,20,19) 102.3329 -DE/DX = 0.0 ! ! A36 A(6,21,22) 108.0253 -DE/DX = 0.0 ! ! A37 A(21,22,23) 101.269 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.0773 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 65.7838 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -174.1201 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.2046 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -173.9343 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -53.8382 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 179.8554 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -54.2835 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 65.8126 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -48.4129 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -170.7024 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 66.56 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -173.1102 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 64.6003 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -58.1373 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 62.2835 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -60.006 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 177.2564 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -179.0338 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -58.3191 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 61.0988 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -55.1112 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 65.6035 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.9786 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 66.8968 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -172.3885 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -52.9706 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -163.2942 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 81.1143 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -44.0097 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -64.8311 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 133.4553 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 174.2848 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) 12.5712 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) 54.4845 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -107.2291 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) -171.6364 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -57.7494 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) 62.6903 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 77.9518 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -162.6706 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -40.5106 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -83.397 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 35.9806 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 158.1406 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) -77.9621 -DE/DX = 0.0 ! ! 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LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 4 days 17 hours 29 minutes 50.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 01:22:49 2017.