Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496717/Gau-14102.inp" -scrdir="/scratch/9496717/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 14111. 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 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r003-avtz.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; ---- M003 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.92856 -0.07736 -1.7777 6 -3.04872 -0.00034 -0.6927 1 -3.54459 0.9489 -0.46278 1 -3.71307 -0.80886 -0.36401 6 -1.6848 -0.1029 0.00786 6 -0.74521 0.99048 -0.53924 1 -1.24246 1.95634 -0.38963 1 -0.66831 0.84434 -1.62415 6 0.67049 1.09337 0.05777 1 0.62552 1.24233 1.14241 1 1.1409 1.9941 -0.35562 6 1.57712 -0.08969 -0.25523 1 1.31474 -0.99939 0.28387 1 1.62269 -0.30938 -1.32604 6 -1.85869 -0.02289 1.5322 1 -2.25684 0.95207 1.83467 1 -0.90909 -0.18561 2.04849 1 -2.56315 -0.78941 1.87658 8 -1.06384 -1.3593 -0.34456 1 -1.64485 -2.08372 -0.0751 8 2.92839 0.3023 0.16406 8 3.7987 -0.67958 -0.00386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0954 estimate D2E/DX2 ! ! R3 R(2,4) 1.0969 estimate D2E/DX2 ! ! R4 R(2,5) 1.5367 estimate D2E/DX2 ! ! R5 R(5,6) 1.5419 estimate D2E/DX2 ! ! R6 R(5,15) 1.5363 estimate D2E/DX2 ! ! R7 R(5,19) 1.4451 estimate D2E/DX2 ! ! R8 R(6,7) 1.0966 estimate D2E/DX2 ! ! R9 R(6,8) 1.0974 estimate D2E/DX2 ! ! R10 R(6,9) 1.5399 estimate D2E/DX2 ! ! R11 R(9,10) 1.0957 estimate D2E/DX2 ! ! R12 R(9,11) 1.097 estimate D2E/DX2 ! ! R13 R(9,12) 1.523 estimate D2E/DX2 ! ! R14 R(12,13) 1.0895 estimate D2E/DX2 ! ! R15 R(12,14) 1.0941 estimate D2E/DX2 ! ! R16 R(12,21) 1.4681 estimate D2E/DX2 ! ! R17 R(15,16) 1.0957 estimate D2E/DX2 ! ! R18 R(15,17) 1.0931 estimate D2E/DX2 ! ! R19 R(15,18) 1.0966 estimate D2E/DX2 ! ! R20 R(19,20) 0.9669 estimate D2E/DX2 ! ! R21 R(21,22) 1.3228 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.591 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1636 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4766 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.5598 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.3419 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5955 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3753 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.3886 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.1607 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.5872 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.5528 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.6265 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.4475 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.4005 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.0365 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4955 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.766 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.1329 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.8012 estimate D2E/DX2 ! ! A20 A(6,9,11) 107.6376 estimate D2E/DX2 ! ! A21 A(6,9,12) 114.5635 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.1998 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4787 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.7629 estimate D2E/DX2 ! ! A25 A(9,12,13) 113.8002 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.4523 estimate D2E/DX2 ! ! A27 A(9,12,21) 106.3684 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.0663 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.6544 estimate D2E/DX2 ! ! A30 A(14,12,21) 107.1454 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.1844 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.258 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3601 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5278 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.5694 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.801 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.9777 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.7855 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 56.7282 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.865 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -58.3014 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -64.0205 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.3863 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -179.0501 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.4509 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.1423 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 61.4213 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 56.3638 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -57.8663 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 178.3516 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -66.748 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 179.0219 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 55.2398 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 173.6879 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 59.4577 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -64.3243 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.087 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.8183 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.1969 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.4568 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.6379 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.7408 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.6286 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.5339 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -65.0874 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -58.7798 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -176.2487 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 62.2494 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -57.2185 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -172.9366 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 67.2418 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 64.6071 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -51.1111 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -170.9327 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 179.8685 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 64.1504 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -55.6712 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -72.2922 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 52.3582 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 169.3477 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 52.8657 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 177.5161 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -65.4944 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 167.9561 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -67.3935 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 49.596 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 177.053 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 54.7184 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -62.4713 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.928560 -0.077362 -1.777701 2 6 0 -3.048723 -0.000341 -0.692698 3 1 0 -3.544591 0.948901 -0.462779 4 1 0 -3.713068 -0.808856 -0.364010 5 6 0 -1.684800 -0.102895 0.007859 6 6 0 -0.745212 0.990476 -0.539242 7 1 0 -1.242458 1.956336 -0.389632 8 1 0 -0.668312 0.844344 -1.624148 9 6 0 0.670485 1.093373 0.057768 10 1 0 0.625517 1.242334 1.142406 11 1 0 1.140900 1.994095 -0.355624 12 6 0 1.577117 -0.089687 -0.255225 13 1 0 1.314744 -0.999386 0.283871 14 1 0 1.622686 -0.309375 -1.326039 15 6 0 -1.858690 -0.022885 1.532197 16 1 0 -2.256840 0.952065 1.834665 17 1 0 -0.909085 -0.185611 2.048488 18 1 0 -2.563152 -0.789413 1.876577 19 8 0 -1.063842 -1.359302 -0.344564 20 1 0 -1.644850 -2.083715 -0.075099 21 8 0 2.928390 0.302303 0.164057 22 8 0 3.798703 -0.679576 -0.003860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094350 0.000000 3 H 1.778125 1.095358 0.000000 4 H 1.774559 1.096853 1.768573 0.000000 5 C 2.176193 1.536744 2.187829 2.179573 0.000000 6 C 2.727832 2.512256 2.800732 3.475122 1.541949 7 H 2.984226 2.680117 2.513979 3.708215 2.143385 8 H 2.445780 2.692109 3.103658 3.686673 2.143352 9 C 4.206268 3.948660 4.249554 4.797073 2.642142 10 H 4.785403 4.290908 4.478004 5.029909 2.904204 11 H 4.782650 4.652347 4.801847 5.605141 3.537523 12 C 4.755966 4.647339 5.230070 5.339953 3.272536 13 H 4.806853 4.581662 5.288331 5.072962 3.142792 14 H 4.579483 4.724266 5.387878 5.444745 3.572308 15 C 3.478939 2.523261 2.786855 2.766237 1.536309 16 H 3.815772 2.814555 2.633735 3.171059 2.185724 17 H 4.327785 3.482309 3.813066 3.751120 2.184661 18 H 3.740894 2.731225 3.075312 2.518514 2.175986 19 O 2.678512 2.430581 3.390559 2.705876 1.445112 20 H 2.927835 2.587032 3.599454 2.446684 1.982959 21 O 6.182106 6.045784 6.535327 6.754442 4.633584 22 O 6.983211 6.915425 7.535683 7.521511 5.513756 6 7 8 9 10 6 C 0.000000 7 H 1.096596 0.000000 8 H 1.097401 1.757896 0.000000 9 C 1.539872 2.145745 2.164078 0.000000 10 H 2.184095 2.519180 3.079969 1.095742 0.000000 11 H 2.144385 2.383900 2.490849 1.097034 1.753527 12 C 2.576942 3.486299 2.790755 1.523016 2.152486 13 H 2.980014 3.966003 3.312459 2.201325 2.497484 14 H 2.813468 3.770856 2.582365 2.188449 3.081455 15 C 2.560780 2.826744 3.483045 3.133161 2.814960 16 H 2.814592 2.642920 3.807678 3.427326 2.978500 17 H 2.847171 3.262438 3.821915 2.844962 2.283641 18 H 3.508432 3.797246 4.302866 4.160452 3.851573 19 O 2.379261 3.320751 2.578727 3.030738 3.439989 20 H 3.236577 4.072206 3.453507 3.933487 4.207076 21 O 3.803099 4.520882 4.053116 2.394833 2.672835 22 O 4.870613 5.701768 4.990179 3.596233 3.882882 11 12 13 14 15 11 H 0.000000 12 C 2.131317 0.000000 13 H 3.065959 1.089503 0.000000 14 H 2.545545 1.094067 1.778413 0.000000 15 C 4.077943 3.873514 3.547190 4.513487 0.000000 16 H 4.174665 4.489111 4.355380 5.160620 1.095691 17 H 3.838400 3.390796 2.953222 4.220499 1.093063 18 H 5.143019 4.709143 4.197485 5.292299 1.096553 19 O 4.013263 2.931649 2.486391 3.046814 2.437217 20 H 4.946477 3.793371 3.172353 3.922999 2.622241 21 O 2.515422 1.468125 2.076681 2.073499 4.989358 22 O 3.786314 2.312271 2.520936 2.572986 5.898882 16 17 18 19 20 16 H 0.000000 17 H 1.776646 0.000000 18 H 1.768708 1.769200 0.000000 19 O 3.393332 2.669869 2.739739 0.000000 20 H 3.638364 2.941729 2.515459 0.966931 0.000000 21 O 5.486322 4.302947 5.855049 4.354026 5.163797 22 O 6.535444 5.159399 6.634855 4.921631 5.622184 21 22 21 O 0.000000 22 O 1.322773 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.928560 0.077362 -1.777701 2 6 0 3.048723 0.000341 -0.692698 3 1 0 3.544591 -0.948901 -0.462779 4 1 0 3.713068 0.808856 -0.364010 5 6 0 1.684800 0.102895 0.007859 6 6 0 0.745212 -0.990476 -0.539242 7 1 0 1.242458 -1.956336 -0.389632 8 1 0 0.668312 -0.844344 -1.624148 9 6 0 -0.670485 -1.093373 0.057768 10 1 0 -0.625517 -1.242334 1.142406 11 1 0 -1.140900 -1.994095 -0.355624 12 6 0 -1.577117 0.089687 -0.255225 13 1 0 -1.314744 0.999386 0.283871 14 1 0 -1.622686 0.309375 -1.326039 15 6 0 1.858690 0.022885 1.532197 16 1 0 2.256840 -0.952065 1.834665 17 1 0 0.909085 0.185611 2.048488 18 1 0 2.563152 0.789413 1.876577 19 8 0 1.063842 1.359302 -0.344564 20 1 0 1.644850 2.083715 -0.075099 21 8 0 -2.928390 -0.302303 0.164057 22 8 0 -3.798703 0.679576 -0.003860 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4893207 0.6891176 0.6688476 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.1129230713 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.0982676165 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.55D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.043870302 A.U. after 20 cycles NFock= 20 Conv=0.18D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36190 -19.31349 -19.26146 -10.36135 -10.34054 Alpha occ. eigenvalues -- -10.29990 -10.29896 -10.28816 -10.28783 -1.28106 Alpha occ. eigenvalues -- -1.13242 -0.97770 -0.91290 -0.85980 -0.80226 Alpha occ. eigenvalues -- -0.77743 -0.71852 -0.66639 -0.60729 -0.60595 Alpha occ. eigenvalues -- -0.58608 -0.56541 -0.56034 -0.53612 -0.52101 Alpha occ. eigenvalues -- -0.50603 -0.49561 -0.49315 -0.46242 -0.45608 Alpha occ. eigenvalues -- -0.44750 -0.44094 -0.42900 -0.40488 -0.37290 Alpha occ. eigenvalues -- -0.36002 -0.35751 Alpha virt. eigenvalues -- 0.02337 0.03279 0.03524 0.04115 0.05207 Alpha virt. eigenvalues -- 0.05380 0.05457 0.05749 0.06133 0.07616 Alpha virt. eigenvalues -- 0.07874 0.07991 0.08533 0.09801 0.10574 Alpha virt. eigenvalues -- 0.10734 0.11234 0.11572 0.11990 0.12672 Alpha virt. eigenvalues -- 0.12938 0.13230 0.13533 0.13864 0.14395 Alpha virt. eigenvalues -- 0.14542 0.14909 0.15297 0.15911 0.16532 Alpha virt. eigenvalues -- 0.17050 0.17346 0.17825 0.18414 0.18925 Alpha virt. eigenvalues -- 0.19161 0.19711 0.20650 0.21350 0.21522 Alpha virt. eigenvalues -- 0.22167 0.22285 0.22692 0.23095 0.24020 Alpha virt. eigenvalues -- 0.24324 0.24478 0.25228 0.25599 0.25868 Alpha virt. eigenvalues -- 0.26288 0.26485 0.27303 0.27702 0.28287 Alpha virt. eigenvalues -- 0.28632 0.28868 0.28916 0.29942 0.30998 Alpha virt. eigenvalues -- 0.31241 0.31760 0.32129 0.32778 0.33173 Alpha virt. eigenvalues -- 0.33783 0.34275 0.34762 0.35252 0.35598 Alpha virt. eigenvalues -- 0.36260 0.36346 0.37050 0.37212 0.37706 Alpha virt. eigenvalues -- 0.37970 0.38163 0.38892 0.39139 0.39368 Alpha virt. eigenvalues -- 0.40076 0.40426 0.40556 0.41293 0.41454 Alpha virt. eigenvalues -- 0.41809 0.42293 0.42605 0.43426 0.43515 Alpha virt. eigenvalues -- 0.44473 0.44935 0.45383 0.45941 0.46040 Alpha virt. eigenvalues -- 0.46564 0.46594 0.47063 0.47758 0.47994 Alpha virt. eigenvalues -- 0.48950 0.49169 0.49941 0.50250 0.50670 Alpha virt. eigenvalues -- 0.51492 0.52482 0.53123 0.53286 0.53559 Alpha virt. eigenvalues -- 0.54368 0.54693 0.54834 0.55476 0.55886 Alpha virt. eigenvalues -- 0.56581 0.56845 0.57062 0.58245 0.58503 Alpha virt. eigenvalues -- 0.59732 0.60337 0.61016 0.61399 0.61604 Alpha virt. eigenvalues -- 0.61665 0.62656 0.63509 0.64416 0.64497 Alpha virt. eigenvalues -- 0.65578 0.66160 0.66505 0.67661 0.67952 Alpha virt. eigenvalues -- 0.68649 0.68808 0.69525 0.70403 0.71155 Alpha virt. eigenvalues -- 0.71961 0.72674 0.73173 0.73760 0.74583 Alpha virt. eigenvalues -- 0.75219 0.76224 0.76507 0.76837 0.77177 Alpha virt. eigenvalues -- 0.78515 0.78905 0.79958 0.80426 0.80661 Alpha virt. eigenvalues -- 0.81159 0.81847 0.82234 0.82606 0.83151 Alpha virt. eigenvalues -- 0.83499 0.84176 0.85069 0.85383 0.85844 Alpha virt. eigenvalues -- 0.86127 0.86691 0.88087 0.88164 0.88737 Alpha virt. eigenvalues -- 0.89342 0.89890 0.89988 0.90488 0.91150 Alpha virt. eigenvalues -- 0.91268 0.92182 0.92381 0.92852 0.94040 Alpha virt. eigenvalues -- 0.94784 0.95506 0.95786 0.96185 0.96751 Alpha virt. eigenvalues -- 0.97555 0.98068 0.98598 0.98977 1.00385 Alpha virt. eigenvalues -- 1.01316 1.01536 1.02403 1.03003 1.03769 Alpha virt. eigenvalues -- 1.04106 1.04868 1.05370 1.05874 1.06693 Alpha virt. eigenvalues -- 1.07610 1.08182 1.08451 1.08635 1.09764 Alpha virt. eigenvalues -- 1.10640 1.11224 1.12193 1.12355 1.12952 Alpha virt. eigenvalues -- 1.13846 1.14597 1.15141 1.15552 1.16546 Alpha virt. eigenvalues -- 1.17418 1.18321 1.19183 1.19582 1.19836 Alpha virt. eigenvalues -- 1.21287 1.21768 1.22275 1.22850 1.23654 Alpha virt. eigenvalues -- 1.24683 1.25206 1.25395 1.26431 1.27350 Alpha virt. eigenvalues -- 1.28137 1.28608 1.29901 1.30101 1.31123 Alpha virt. eigenvalues -- 1.31865 1.32844 1.33460 1.33853 1.34350 Alpha virt. eigenvalues -- 1.35437 1.35676 1.36952 1.37807 1.38518 Alpha virt. eigenvalues -- 1.40002 1.40797 1.41649 1.42000 1.42435 Alpha virt. eigenvalues -- 1.43142 1.43938 1.45100 1.45479 1.46570 Alpha virt. eigenvalues -- 1.46618 1.47876 1.48478 1.48631 1.49466 Alpha virt. eigenvalues -- 1.50203 1.50731 1.51751 1.52458 1.53087 Alpha virt. eigenvalues -- 1.53775 1.54376 1.55014 1.55121 1.55621 Alpha virt. eigenvalues -- 1.56489 1.57703 1.58516 1.58739 1.59701 Alpha virt. eigenvalues -- 1.60390 1.60846 1.61088 1.61384 1.62761 Alpha virt. eigenvalues -- 1.63114 1.63763 1.64802 1.64880 1.65422 Alpha virt. eigenvalues -- 1.66133 1.66377 1.67993 1.68486 1.69004 Alpha virt. eigenvalues -- 1.69371 1.70826 1.71155 1.71381 1.72509 Alpha virt. eigenvalues -- 1.72940 1.74464 1.74875 1.75520 1.76408 Alpha virt. eigenvalues -- 1.76587 1.77112 1.78207 1.78793 1.79863 Alpha virt. eigenvalues -- 1.80326 1.80393 1.81044 1.82107 1.83352 Alpha virt. eigenvalues -- 1.84449 1.85669 1.86406 1.87569 1.88287 Alpha virt. eigenvalues -- 1.88869 1.89132 1.89493 1.91294 1.92352 Alpha virt. eigenvalues -- 1.93233 1.93774 1.94586 1.95182 1.96088 Alpha virt. eigenvalues -- 1.96966 1.99079 1.99287 2.00313 2.01008 Alpha virt. eigenvalues -- 2.01573 2.02542 2.03378 2.04462 2.05207 Alpha virt. eigenvalues -- 2.05500 2.05763 2.08138 2.08412 2.09338 Alpha virt. eigenvalues -- 2.09745 2.10987 2.11353 2.12716 2.14236 Alpha virt. eigenvalues -- 2.14795 2.15290 2.16093 2.17077 2.17942 Alpha virt. eigenvalues -- 2.19023 2.19377 2.20094 2.21549 2.22432 Alpha virt. eigenvalues -- 2.23023 2.24191 2.25424 2.25876 2.27450 Alpha virt. eigenvalues -- 2.29126 2.30099 2.30492 2.31815 2.32859 Alpha virt. eigenvalues -- 2.33188 2.34467 2.34834 2.35970 2.36801 Alpha virt. eigenvalues -- 2.39731 2.40307 2.41623 2.43627 2.44547 Alpha virt. eigenvalues -- 2.46622 2.48166 2.48694 2.49979 2.51577 Alpha virt. eigenvalues -- 2.51874 2.55043 2.56793 2.58886 2.60883 Alpha virt. eigenvalues -- 2.61258 2.63619 2.65887 2.66853 2.67106 Alpha virt. eigenvalues -- 2.70393 2.71123 2.74193 2.75711 2.78415 Alpha virt. eigenvalues -- 2.80062 2.81558 2.82746 2.84610 2.85449 Alpha virt. eigenvalues -- 2.88028 2.92676 2.94574 2.96930 2.97647 Alpha virt. eigenvalues -- 3.00772 3.02869 3.03845 3.04097 3.07080 Alpha virt. eigenvalues -- 3.08769 3.11465 3.13077 3.17029 3.19690 Alpha virt. eigenvalues -- 3.19774 3.23603 3.24463 3.24904 3.27208 Alpha virt. eigenvalues -- 3.28051 3.30773 3.32400 3.32725 3.33806 Alpha virt. eigenvalues -- 3.36291 3.36760 3.37576 3.38962 3.39469 Alpha virt. eigenvalues -- 3.41830 3.43253 3.44533 3.46276 3.47699 Alpha virt. eigenvalues -- 3.48678 3.49231 3.50580 3.51616 3.52574 Alpha virt. eigenvalues -- 3.53406 3.55525 3.55667 3.56556 3.58923 Alpha virt. eigenvalues -- 3.59336 3.59893 3.61108 3.61755 3.63398 Alpha virt. eigenvalues -- 3.64042 3.65870 3.66463 3.67285 3.68537 Alpha virt. eigenvalues -- 3.69421 3.70795 3.71380 3.72891 3.73746 Alpha virt. eigenvalues -- 3.73911 3.76014 3.77239 3.77841 3.78912 Alpha virt. eigenvalues -- 3.80643 3.81326 3.81733 3.82184 3.83540 Alpha virt. eigenvalues -- 3.85182 3.86403 3.87045 3.88262 3.89700 Alpha virt. eigenvalues -- 3.91768 3.92366 3.93749 3.95016 3.95839 Alpha virt. eigenvalues -- 3.96850 3.97756 3.98442 3.99713 4.00814 Alpha virt. eigenvalues -- 4.01772 4.04383 4.05705 4.06184 4.07499 Alpha virt. eigenvalues -- 4.08141 4.09343 4.10433 4.10525 4.12266 Alpha virt. eigenvalues -- 4.13183 4.13555 4.15060 4.16558 4.17702 Alpha virt. eigenvalues -- 4.19002 4.20861 4.21980 4.22945 4.24663 Alpha virt. eigenvalues -- 4.25551 4.27554 4.31392 4.32059 4.33100 Alpha virt. eigenvalues -- 4.34507 4.35446 4.36742 4.38376 4.39713 Alpha virt. eigenvalues -- 4.41132 4.41949 4.42847 4.44817 4.46175 Alpha virt. eigenvalues -- 4.47660 4.48213 4.48817 4.51400 4.52257 Alpha virt. eigenvalues -- 4.54790 4.55295 4.55571 4.57416 4.58861 Alpha virt. eigenvalues -- 4.59575 4.61528 4.62663 4.64982 4.65943 Alpha virt. eigenvalues -- 4.66604 4.67756 4.68989 4.71344 4.72109 Alpha virt. eigenvalues -- 4.73836 4.74537 4.75374 4.76656 4.77197 Alpha virt. eigenvalues -- 4.78691 4.80411 4.83170 4.84117 4.85230 Alpha virt. eigenvalues -- 4.85493 4.88395 4.88979 4.92283 4.93167 Alpha virt. eigenvalues -- 4.94996 4.95793 4.98875 5.00195 5.02394 Alpha virt. eigenvalues -- 5.03034 5.04045 5.07041 5.07859 5.08542 Alpha virt. eigenvalues -- 5.10145 5.11750 5.12769 5.14304 5.14405 Alpha virt. eigenvalues -- 5.15816 5.17252 5.18580 5.20501 5.22608 Alpha virt. eigenvalues -- 5.23052 5.24072 5.25304 5.25848 5.27248 Alpha virt. eigenvalues -- 5.27902 5.30556 5.31246 5.33755 5.35128 Alpha virt. eigenvalues -- 5.35568 5.38509 5.41209 5.41763 5.42846 Alpha virt. eigenvalues -- 5.43738 5.48212 5.49001 5.50022 5.52662 Alpha virt. eigenvalues -- 5.53510 5.56525 5.58898 5.60947 5.62034 Alpha virt. eigenvalues -- 5.63457 5.65211 5.67255 5.74165 5.77556 Alpha virt. eigenvalues -- 5.78921 5.80301 5.80853 5.84518 5.86991 Alpha virt. eigenvalues -- 5.89057 5.91643 5.93561 5.95223 5.96528 Alpha virt. eigenvalues -- 5.98905 5.99908 6.02083 6.02862 6.06421 Alpha virt. eigenvalues -- 6.10678 6.12633 6.19017 6.20414 6.25495 Alpha virt. eigenvalues -- 6.26913 6.33206 6.38534 6.39935 6.44972 Alpha virt. eigenvalues -- 6.48811 6.49499 6.54838 6.56831 6.60030 Alpha virt. eigenvalues -- 6.60506 6.64501 6.65923 6.67927 6.71525 Alpha virt. eigenvalues -- 6.71902 6.73197 6.74493 6.75535 6.77507 Alpha virt. eigenvalues -- 6.80450 6.86686 6.90426 6.92487 7.02403 Alpha virt. eigenvalues -- 7.08187 7.11474 7.14659 7.16060 7.21039 Alpha virt. eigenvalues -- 7.24479 7.26753 7.31339 7.36927 7.42666 Alpha virt. eigenvalues -- 7.53122 7.64194 7.77212 7.91979 7.94323 Alpha virt. eigenvalues -- 8.25627 8.34064 13.00957 14.24499 16.46432 Alpha virt. eigenvalues -- 17.18040 17.31210 17.59000 17.67385 18.40441 Alpha virt. eigenvalues -- 19.22003 Beta occ. eigenvalues -- -19.35310 -19.29657 -19.26145 -10.36135 -10.34089 Beta occ. eigenvalues -- -10.29991 -10.29898 -10.28816 -10.28783 -1.25241 Beta occ. eigenvalues -- -1.13240 -0.95018 -0.90882 -0.85289 -0.80220 Beta occ. eigenvalues -- -0.77007 -0.71603 -0.66600 -0.59889 -0.58900 Beta occ. eigenvalues -- -0.57722 -0.55429 -0.54743 -0.53319 -0.51507 Beta occ. eigenvalues -- -0.49561 -0.49295 -0.47908 -0.45972 -0.44760 Beta occ. eigenvalues -- -0.44148 -0.43637 -0.42218 -0.40356 -0.37126 Beta occ. eigenvalues -- -0.34067 Beta virt. eigenvalues -- -0.02495 0.02340 0.03282 0.03529 0.04135 Beta virt. eigenvalues -- 0.05225 0.05381 0.05468 0.05812 0.06188 Beta virt. eigenvalues -- 0.07621 0.07954 0.08081 0.08655 0.09808 Beta virt. eigenvalues -- 0.10592 0.10763 0.11235 0.11580 0.11993 Beta virt. eigenvalues -- 0.12712 0.12995 0.13285 0.13548 0.13873 Beta virt. eigenvalues -- 0.14411 0.14682 0.14932 0.15339 0.15955 Beta virt. eigenvalues -- 0.16596 0.17062 0.17675 0.17895 0.18515 Beta virt. eigenvalues -- 0.19027 0.19245 0.19819 0.20685 0.21421 Beta virt. eigenvalues -- 0.21887 0.22179 0.22375 0.22801 0.23222 Beta virt. eigenvalues -- 0.24073 0.24484 0.24825 0.25272 0.25649 Beta virt. eigenvalues -- 0.25935 0.26562 0.26854 0.27313 0.27786 Beta virt. eigenvalues -- 0.28309 0.28650 0.28918 0.28935 0.30121 Beta virt. eigenvalues -- 0.31018 0.31305 0.31764 0.32167 0.32795 Beta virt. eigenvalues -- 0.33178 0.33813 0.34369 0.34774 0.35274 Beta virt. eigenvalues -- 0.35657 0.36300 0.36357 0.37058 0.37229 Beta virt. eigenvalues -- 0.37729 0.38022 0.38169 0.38917 0.39192 Beta virt. eigenvalues -- 0.39403 0.40143 0.40434 0.40568 0.41317 Beta virt. eigenvalues -- 0.41450 0.41821 0.42336 0.42666 0.43426 Beta virt. eigenvalues -- 0.43511 0.44480 0.44974 0.45414 0.45970 Beta virt. eigenvalues -- 0.46095 0.46572 0.46605 0.47090 0.47772 Beta virt. eigenvalues -- 0.48006 0.48959 0.49171 0.50000 0.50273 Beta virt. eigenvalues -- 0.50673 0.51528 0.52506 0.53137 0.53303 Beta virt. eigenvalues -- 0.53565 0.54404 0.54691 0.54839 0.55489 Beta virt. eigenvalues -- 0.55907 0.56586 0.56899 0.57068 0.58257 Beta virt. eigenvalues -- 0.58545 0.59800 0.60396 0.61032 0.61421 Beta virt. eigenvalues -- 0.61627 0.61848 0.62682 0.63559 0.64441 Beta virt. eigenvalues -- 0.64539 0.65616 0.66184 0.66608 0.67675 Beta virt. eigenvalues -- 0.68118 0.68690 0.68864 0.69602 0.70434 Beta virt. eigenvalues -- 0.71274 0.72015 0.72724 0.73191 0.74021 Beta virt. eigenvalues -- 0.74665 0.75337 0.76271 0.76526 0.76880 Beta virt. eigenvalues -- 0.77228 0.78587 0.78969 0.80128 0.80569 Beta virt. eigenvalues -- 0.80781 0.81509 0.82036 0.82263 0.82684 Beta virt. eigenvalues -- 0.83268 0.83621 0.84203 0.85114 0.85455 Beta virt. eigenvalues -- 0.85898 0.86155 0.86754 0.88156 0.88244 Beta virt. eigenvalues -- 0.88759 0.89435 0.89954 0.90064 0.90532 Beta virt. eigenvalues -- 0.91169 0.91314 0.92209 0.92452 0.92878 Beta virt. eigenvalues -- 0.94060 0.94799 0.95555 0.95822 0.96214 Beta virt. eigenvalues -- 0.96776 0.97612 0.98205 0.98640 0.99035 Beta virt. eigenvalues -- 1.00414 1.01343 1.01682 1.02440 1.03035 Beta virt. eigenvalues -- 1.03823 1.04138 1.05007 1.05430 1.05894 Beta virt. eigenvalues -- 1.06896 1.07634 1.08233 1.08576 1.08688 Beta virt. eigenvalues -- 1.09775 1.10689 1.11259 1.12289 1.12482 Beta virt. eigenvalues -- 1.12988 1.13940 1.14601 1.15176 1.15722 Beta virt. eigenvalues -- 1.16702 1.17463 1.18328 1.19230 1.19610 Beta virt. eigenvalues -- 1.20063 1.21306 1.21810 1.22446 1.22930 Beta virt. eigenvalues -- 1.23675 1.24707 1.25277 1.25430 1.26457 Beta virt. eigenvalues -- 1.27397 1.28244 1.28650 1.29925 1.30149 Beta virt. eigenvalues -- 1.31296 1.32016 1.32938 1.33572 1.33901 Beta virt. eigenvalues -- 1.34447 1.35458 1.35733 1.37033 1.37859 Beta virt. eigenvalues -- 1.38608 1.40026 1.40917 1.41711 1.42053 Beta virt. eigenvalues -- 1.42531 1.43169 1.44000 1.45165 1.45619 Beta virt. eigenvalues -- 1.46624 1.46685 1.47940 1.48535 1.48665 Beta virt. eigenvalues -- 1.49608 1.50214 1.50759 1.51887 1.52541 Beta virt. eigenvalues -- 1.53175 1.53796 1.54471 1.55047 1.55150 Beta virt. eigenvalues -- 1.55725 1.56526 1.57720 1.58534 1.58779 Beta virt. eigenvalues -- 1.59731 1.60450 1.60893 1.61125 1.61431 Beta virt. eigenvalues -- 1.62847 1.63176 1.63848 1.64841 1.64946 Beta virt. eigenvalues -- 1.65442 1.66169 1.66479 1.68062 1.68526 Beta virt. eigenvalues -- 1.69041 1.69441 1.70894 1.71189 1.71409 Beta virt. eigenvalues -- 1.72562 1.72999 1.74500 1.74947 1.75540 Beta virt. eigenvalues -- 1.76430 1.76650 1.77176 1.78265 1.78829 Beta virt. eigenvalues -- 1.79890 1.80406 1.80453 1.81088 1.82193 Beta virt. eigenvalues -- 1.83397 1.84466 1.85760 1.86448 1.87653 Beta virt. eigenvalues -- 1.88323 1.88942 1.89182 1.89608 1.91484 Beta virt. eigenvalues -- 1.92475 1.93338 1.93803 1.94786 1.95344 Beta virt. eigenvalues -- 1.96253 1.97022 1.99242 1.99420 2.00370 Beta virt. eigenvalues -- 2.01138 2.01712 2.02683 2.03504 2.04912 Beta virt. eigenvalues -- 2.05428 2.05563 2.06107 2.08282 2.08984 Beta virt. eigenvalues -- 2.10097 2.10278 2.11117 2.11509 2.13353 Beta virt. eigenvalues -- 2.14773 2.15309 2.15732 2.16339 2.17472 Beta virt. eigenvalues -- 2.18173 2.19519 2.19564 2.20325 2.21876 Beta virt. eigenvalues -- 2.22555 2.23144 2.24426 2.25685 2.26297 Beta virt. eigenvalues -- 2.27812 2.29435 2.30142 2.30661 2.31889 Beta virt. eigenvalues -- 2.33071 2.33391 2.34834 2.35106 2.36184 Beta virt. eigenvalues -- 2.37068 2.40016 2.40470 2.41904 2.43860 Beta virt. eigenvalues -- 2.44799 2.46769 2.48215 2.48909 2.50077 Beta virt. eigenvalues -- 2.51705 2.52088 2.55248 2.56889 2.58995 Beta virt. eigenvalues -- 2.61161 2.61435 2.63774 2.66103 2.67139 Beta virt. eigenvalues -- 2.67571 2.70674 2.71238 2.74520 2.75924 Beta virt. eigenvalues -- 2.78568 2.80489 2.81728 2.83027 2.84809 Beta virt. eigenvalues -- 2.85604 2.88257 2.92803 2.94633 2.97270 Beta virt. eigenvalues -- 2.97765 3.00853 3.03177 3.04027 3.04481 Beta virt. eigenvalues -- 3.07282 3.09018 3.11576 3.13142 3.17521 Beta virt. eigenvalues -- 3.19871 3.20894 3.23802 3.24538 3.25228 Beta virt. eigenvalues -- 3.27381 3.28442 3.30879 3.32524 3.32739 Beta virt. eigenvalues -- 3.33919 3.36333 3.36828 3.37805 3.39048 Beta virt. eigenvalues -- 3.39527 3.41861 3.43395 3.44580 3.46422 Beta virt. eigenvalues -- 3.47749 3.48773 3.49360 3.50614 3.51653 Beta virt. eigenvalues -- 3.52604 3.53443 3.55537 3.55685 3.56608 Beta virt. eigenvalues -- 3.58992 3.59361 3.59903 3.61117 3.61773 Beta virt. eigenvalues -- 3.63404 3.64057 3.65907 3.66480 3.67310 Beta virt. eigenvalues -- 3.68564 3.69555 3.70832 3.71459 3.72929 Beta virt. eigenvalues -- 3.73772 3.73970 3.76028 3.77329 3.77870 Beta virt. eigenvalues -- 3.78944 3.80674 3.81346 3.81761 3.82242 Beta virt. eigenvalues -- 3.83593 3.85229 3.86427 3.87084 3.88321 Beta virt. eigenvalues -- 3.89736 3.91792 3.92421 3.93774 3.95057 Beta virt. eigenvalues -- 3.95863 3.96890 3.97785 3.98478 3.99759 Beta virt. eigenvalues -- 4.00914 4.01798 4.04442 4.05784 4.06235 Beta virt. eigenvalues -- 4.07795 4.08403 4.09601 4.10498 4.10643 Beta virt. eigenvalues -- 4.12307 4.13336 4.13956 4.15169 4.16619 Beta virt. eigenvalues -- 4.17907 4.19062 4.21213 4.22131 4.22997 Beta virt. eigenvalues -- 4.25016 4.25602 4.27612 4.31691 4.32161 Beta virt. eigenvalues -- 4.33673 4.34579 4.35678 4.36950 4.39208 Beta virt. eigenvalues -- 4.40439 4.41411 4.42426 4.43107 4.45154 Beta virt. eigenvalues -- 4.46538 4.47972 4.48584 4.48929 4.51709 Beta virt. eigenvalues -- 4.52540 4.55241 4.55694 4.55908 4.57569 Beta virt. eigenvalues -- 4.58980 4.59914 4.61592 4.62796 4.65262 Beta virt. eigenvalues -- 4.66072 4.66684 4.67944 4.69100 4.71407 Beta virt. eigenvalues -- 4.72176 4.73965 4.74721 4.75550 4.76720 Beta virt. eigenvalues -- 4.77372 4.78882 4.80435 4.83214 4.84199 Beta virt. eigenvalues -- 4.85277 4.85520 4.88434 4.89039 4.92410 Beta virt. eigenvalues -- 4.93244 4.95046 4.95814 4.98940 5.00254 Beta virt. eigenvalues -- 5.02465 5.03081 5.04091 5.07086 5.07887 Beta virt. eigenvalues -- 5.08639 5.10183 5.11773 5.12794 5.14319 Beta virt. eigenvalues -- 5.14439 5.15877 5.17304 5.18598 5.20589 Beta virt. eigenvalues -- 5.22651 5.23187 5.24101 5.25335 5.25881 Beta virt. eigenvalues -- 5.27278 5.27945 5.30579 5.31305 5.33793 Beta virt. eigenvalues -- 5.35175 5.35591 5.38523 5.41249 5.41799 Beta virt. eigenvalues -- 5.42875 5.43769 5.48247 5.49043 5.50042 Beta virt. eigenvalues -- 5.52729 5.53571 5.56587 5.58938 5.60955 Beta virt. eigenvalues -- 5.62193 5.63463 5.65239 5.68007 5.74274 Beta virt. eigenvalues -- 5.77695 5.78951 5.80374 5.81044 5.84579 Beta virt. eigenvalues -- 5.87984 5.89214 5.91701 5.93962 5.96212 Beta virt. eigenvalues -- 5.96616 5.99341 6.00573 6.02268 6.03403 Beta virt. eigenvalues -- 6.06480 6.10768 6.13401 6.22897 6.24439 Beta virt. eigenvalues -- 6.27350 6.27806 6.33877 6.38864 6.42639 Beta virt. eigenvalues -- 6.46979 6.49460 6.49832 6.54927 6.58864 Beta virt. eigenvalues -- 6.60501 6.62007 6.64554 6.66889 6.69041 Beta virt. eigenvalues -- 6.71919 6.72681 6.74530 6.75832 6.78216 Beta virt. eigenvalues -- 6.80707 6.82032 6.88582 6.94305 6.95476 Beta virt. eigenvalues -- 7.02432 7.08293 7.14989 7.16110 7.16764 Beta virt. eigenvalues -- 7.21946 7.26695 7.27543 7.32773 7.37017 Beta virt. eigenvalues -- 7.45781 7.53130 7.64233 7.78251 7.93140 Beta virt. eigenvalues -- 7.94344 8.26612 8.34070 13.03980 14.25915 Beta virt. eigenvalues -- 16.46434 17.18042 17.31214 17.58999 17.67380 Beta virt. eigenvalues -- 18.40425 19.22002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.421878 0.477006 0.008572 -0.017777 0.001290 -0.062082 2 C 0.477006 6.941752 0.465559 0.420190 -0.360261 -0.067449 3 H 0.008572 0.465559 0.354565 0.011426 -0.037464 -0.022749 4 H -0.017777 0.420190 0.011426 0.370768 -0.052559 0.014864 5 C 0.001290 -0.360261 -0.037464 -0.052559 5.663667 -0.442591 6 C -0.062082 -0.067449 -0.022749 0.014864 -0.442591 6.612659 7 H -0.019786 -0.011645 -0.001941 0.004185 -0.152073 0.489570 8 H -0.040913 -0.137719 -0.013453 -0.001394 -0.184306 0.500340 9 C 0.011936 0.000053 0.005136 -0.001026 0.202064 -0.230669 10 H 0.000812 -0.010129 -0.001316 -0.000565 0.043532 -0.045763 11 H 0.000571 0.007509 0.002048 0.000143 0.002605 -0.160398 12 C 0.002408 0.003625 0.003418 -0.001308 -0.020718 0.006828 13 H -0.000075 0.001306 0.000735 -0.000161 -0.021632 -0.022949 14 H 0.000343 -0.001990 -0.000387 -0.000161 0.022698 0.009849 15 C -0.007645 -0.102459 -0.021139 -0.023678 -0.250823 -0.012442 16 H -0.002769 -0.040452 -0.009914 -0.000807 -0.001979 0.014540 17 H 0.000946 0.015943 0.003570 -0.003421 -0.073049 -0.080100 18 H -0.002003 -0.041012 -0.005321 -0.007423 -0.068018 0.023084 19 O 0.006185 0.055584 0.000195 0.003018 -0.494035 0.082366 20 H 0.006987 -0.021955 -0.001979 -0.005644 0.046231 -0.025663 21 O -0.000070 0.001871 0.000102 0.000136 -0.002370 0.013205 22 O 0.000015 -0.000210 -0.000052 0.000001 0.001491 0.007953 7 8 9 10 11 12 1 H -0.019786 -0.040913 0.011936 0.000812 0.000571 0.002408 2 C -0.011645 -0.137719 0.000053 -0.010129 0.007509 0.003625 3 H -0.001941 -0.013453 0.005136 -0.001316 0.002048 0.003418 4 H 0.004185 -0.001394 -0.001026 -0.000565 0.000143 -0.001308 5 C -0.152073 -0.184306 0.202064 0.043532 0.002605 -0.020718 6 C 0.489570 0.500340 -0.230669 -0.045763 -0.160398 0.006828 7 H 0.575263 0.019187 -0.169303 -0.002046 -0.045480 0.017286 8 H 0.019187 0.640438 -0.095592 -0.036031 -0.011538 -0.053944 9 C -0.169303 -0.095592 5.915900 0.376507 0.504964 0.000331 10 H -0.002046 -0.036031 0.376507 0.707480 -0.122183 0.019516 11 H -0.045480 -0.011538 0.504964 -0.122183 0.689290 -0.101034 12 C 0.017286 -0.053944 0.000331 0.019516 -0.101034 5.874053 13 H 0.003051 0.009978 0.011281 -0.106639 0.033458 0.231549 14 H 0.001219 -0.037242 -0.040005 0.079860 -0.060595 0.342591 15 C -0.002444 0.055576 -0.030760 -0.004986 0.002881 -0.017516 16 H 0.002208 0.011410 -0.000742 -0.009196 -0.000618 -0.003735 17 H -0.005174 -0.003017 -0.004143 0.002762 0.003854 0.019428 18 H -0.000443 0.004062 -0.004241 0.007480 -0.000816 -0.000191 19 O 0.025681 0.021612 -0.030674 -0.010743 0.000142 -0.014158 20 H -0.000755 -0.002077 0.003535 0.001031 0.000253 0.000147 21 O -0.000421 0.003091 -0.070746 -0.020128 0.009767 0.017593 22 O 0.000559 0.001516 -0.018185 -0.003291 -0.003499 -0.124618 13 14 15 16 17 18 1 H -0.000075 0.000343 -0.007645 -0.002769 0.000946 -0.002003 2 C 0.001306 -0.001990 -0.102459 -0.040452 0.015943 -0.041012 3 H 0.000735 -0.000387 -0.021139 -0.009914 0.003570 -0.005321 4 H -0.000161 -0.000161 -0.023678 -0.000807 -0.003421 -0.007423 5 C -0.021632 0.022698 -0.250823 -0.001979 -0.073049 -0.068018 6 C -0.022949 0.009849 -0.012442 0.014540 -0.080100 0.023084 7 H 0.003051 0.001219 -0.002444 0.002208 -0.005174 -0.000443 8 H 0.009978 -0.037242 0.055576 0.011410 -0.003017 0.004062 9 C 0.011281 -0.040005 -0.030760 -0.000742 -0.004143 -0.004241 10 H -0.106639 0.079860 -0.004986 -0.009196 0.002762 0.007480 11 H 0.033458 -0.060595 0.002881 -0.000618 0.003854 -0.000816 12 C 0.231549 0.342591 -0.017516 -0.003735 0.019428 -0.000191 13 H 0.756404 -0.290491 0.010335 -0.000913 -0.009023 -0.001465 14 H -0.290491 0.734492 -0.004528 0.000045 0.003878 0.000210 15 C 0.010335 -0.004528 6.435756 0.385543 0.394026 0.468677 16 H -0.000913 0.000045 0.385543 0.359634 -0.029866 0.013720 17 H -0.009023 0.003878 0.394026 -0.029866 0.452908 -0.014719 18 H -0.001465 0.000210 0.468677 0.013720 -0.014719 0.390278 19 O 0.041614 -0.022520 0.077660 0.000502 0.022289 -0.007903 20 H -0.001699 0.002268 0.009303 -0.001708 0.013140 0.000024 21 O 0.025071 0.022167 -0.000052 -0.000140 -0.003999 -0.000368 22 O 0.042598 0.023533 -0.001202 -0.000068 0.000322 -0.000021 19 20 21 22 1 H 0.006185 0.006987 -0.000070 0.000015 2 C 0.055584 -0.021955 0.001871 -0.000210 3 H 0.000195 -0.001979 0.000102 -0.000052 4 H 0.003018 -0.005644 0.000136 0.000001 5 C -0.494035 0.046231 -0.002370 0.001491 6 C 0.082366 -0.025663 0.013205 0.007953 7 H 0.025681 -0.000755 -0.000421 0.000559 8 H 0.021612 -0.002077 0.003091 0.001516 9 C -0.030674 0.003535 -0.070746 -0.018185 10 H -0.010743 0.001031 -0.020128 -0.003291 11 H 0.000142 0.000253 0.009767 -0.003499 12 C -0.014158 0.000147 0.017593 -0.124618 13 H 0.041614 -0.001699 0.025071 0.042598 14 H -0.022520 0.002268 0.022167 0.023533 15 C 0.077660 0.009303 -0.000052 -0.001202 16 H 0.000502 -0.001708 -0.000140 -0.000068 17 H 0.022289 0.013140 -0.003999 0.000322 18 H -0.007903 0.000024 -0.000368 -0.000021 19 O 8.795403 0.167717 0.003049 -0.000718 20 H 0.167717 0.734995 -0.000637 0.000152 21 O 0.003049 -0.000637 8.419753 -0.229451 22 O -0.000718 0.000152 -0.229451 8.682715 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002042 0.002010 -0.000673 0.000846 0.002200 -0.001217 2 C 0.002010 0.000943 -0.000672 -0.002432 0.001811 0.002341 3 H -0.000673 -0.000672 0.000405 -0.000654 -0.000989 0.001015 4 H 0.000846 -0.002432 -0.000654 0.000772 0.005551 -0.001153 5 C 0.002200 0.001811 -0.000989 0.005551 0.045996 -0.025540 6 C -0.001217 0.002341 0.001015 -0.001153 -0.025540 0.036298 7 H 0.000710 -0.002149 -0.000691 -0.000098 0.007067 -0.001985 8 H -0.005343 0.000001 0.001438 -0.000594 -0.037943 0.010726 9 C 0.001520 -0.005563 -0.000896 0.000343 0.027293 -0.032632 10 H 0.000502 0.000077 -0.000195 0.000139 0.012581 -0.011604 11 H -0.000203 0.000495 0.000061 0.000013 -0.007818 0.020430 12 C 0.000072 0.002295 0.000145 -0.000034 -0.004793 -0.001793 13 H -0.000044 -0.001023 -0.000079 0.000074 -0.004139 0.005349 14 H 0.000085 0.000888 0.000096 -0.000043 0.006862 -0.010586 15 C -0.001130 0.000272 0.000726 -0.000903 -0.006156 0.003271 16 H -0.000357 0.000575 0.000531 -0.000396 -0.005064 -0.001669 17 H -0.000210 0.000910 0.000193 -0.000398 -0.007485 0.000856 18 H 0.000037 0.001557 -0.000009 -0.000060 -0.002615 0.000804 19 O -0.001061 -0.002888 0.000248 -0.000980 -0.005267 0.003648 20 H 0.000101 0.000843 0.000028 -0.000018 -0.000410 -0.000244 21 O -0.000014 -0.000143 -0.000014 -0.000001 -0.001360 0.002850 22 O -0.000002 0.000006 0.000002 0.000003 -0.000090 -0.000154 7 8 9 10 11 12 1 H 0.000710 -0.005343 0.001520 0.000502 -0.000203 0.000072 2 C -0.002149 0.000001 -0.005563 0.000077 0.000495 0.002295 3 H -0.000691 0.001438 -0.000896 -0.000195 0.000061 0.000145 4 H -0.000098 -0.000594 0.000343 0.000139 0.000013 -0.000034 5 C 0.007067 -0.037943 0.027293 0.012581 -0.007818 -0.004793 6 C -0.001985 0.010726 -0.032632 -0.011604 0.020430 -0.001793 7 H -0.002519 -0.005157 0.004676 0.006076 -0.005919 0.001016 8 H -0.005157 0.064005 -0.028996 -0.018466 0.017551 -0.004862 9 C 0.004676 -0.028996 0.077231 0.033468 -0.030455 -0.019154 10 H 0.006076 -0.018466 0.033468 0.045091 -0.027099 -0.033199 11 H -0.005919 0.017551 -0.030455 -0.027099 0.030826 -0.002550 12 C 0.001016 -0.004862 -0.019154 -0.033199 -0.002550 0.023879 13 H -0.000425 0.003597 -0.027354 -0.002051 0.000455 0.026421 14 H 0.001050 -0.010455 0.006215 0.004673 -0.005018 -0.011264 15 C -0.000391 0.004521 -0.003532 -0.000011 0.001633 -0.000141 16 H 0.000153 0.001324 0.000807 -0.003560 0.000605 0.001606 17 H -0.000265 0.002568 -0.004300 -0.009943 0.002037 0.008120 18 H 0.000066 -0.000044 -0.000360 0.000099 0.000020 -0.000622 19 O -0.000685 0.004871 -0.004206 0.000035 0.000254 0.004183 20 H 0.000019 -0.000308 0.000125 -0.000096 0.000024 -0.000203 21 O -0.000382 0.001352 0.021811 0.005759 0.005856 -0.015456 22 O 0.000071 -0.000220 -0.012193 -0.000632 -0.000327 -0.000060 13 14 15 16 17 18 1 H -0.000044 0.000085 -0.001130 -0.000357 -0.000210 0.000037 2 C -0.001023 0.000888 0.000272 0.000575 0.000910 0.001557 3 H -0.000079 0.000096 0.000726 0.000531 0.000193 -0.000009 4 H 0.000074 -0.000043 -0.000903 -0.000396 -0.000398 -0.000060 5 C -0.004139 0.006862 -0.006156 -0.005064 -0.007485 -0.002615 6 C 0.005349 -0.010586 0.003271 -0.001669 0.000856 0.000804 7 H -0.000425 0.001050 -0.000391 0.000153 -0.000265 0.000066 8 H 0.003597 -0.010455 0.004521 0.001324 0.002568 -0.000044 9 C -0.027354 0.006215 -0.003532 0.000807 -0.004300 -0.000360 10 H -0.002051 0.004673 -0.000011 -0.003560 -0.009943 0.000099 11 H 0.000455 -0.005018 0.001633 0.000605 0.002037 0.000020 12 C 0.026421 -0.011264 -0.000141 0.001606 0.008120 -0.000622 13 H 0.035079 -0.022433 0.000101 0.000015 0.000598 -0.000050 14 H -0.022433 0.057414 -0.000577 -0.000049 -0.000449 -0.000022 15 C 0.000101 -0.000577 0.002173 -0.000371 -0.000950 0.000715 16 H 0.000015 -0.000049 -0.000371 0.002952 0.002857 -0.000537 17 H 0.000598 -0.000449 -0.000950 0.002857 0.006189 -0.000320 18 H -0.000050 -0.000022 0.000715 -0.000537 -0.000320 0.000876 19 O -0.000702 0.000687 0.000481 0.000638 0.001058 0.000318 20 H -0.000063 -0.000026 -0.000116 -0.000001 0.000104 0.000097 21 O -0.014092 -0.017141 0.000348 0.000023 -0.001259 0.000038 22 O 0.009541 0.011060 0.000068 0.000015 0.000555 0.000002 19 20 21 22 1 H -0.001061 0.000101 -0.000014 -0.000002 2 C -0.002888 0.000843 -0.000143 0.000006 3 H 0.000248 0.000028 -0.000014 0.000002 4 H -0.000980 -0.000018 -0.000001 0.000003 5 C -0.005267 -0.000410 -0.001360 -0.000090 6 C 0.003648 -0.000244 0.002850 -0.000154 7 H -0.000685 0.000019 -0.000382 0.000071 8 H 0.004871 -0.000308 0.001352 -0.000220 9 C -0.004206 0.000125 0.021811 -0.012193 10 H 0.000035 -0.000096 0.005759 -0.000632 11 H 0.000254 0.000024 0.005856 -0.000327 12 C 0.004183 -0.000203 -0.015456 -0.000060 13 H -0.000702 -0.000063 -0.014092 0.009541 14 H 0.000687 -0.000026 -0.017141 0.011060 15 C 0.000481 -0.000116 0.000348 0.000068 16 H 0.000638 -0.000001 0.000023 0.000015 17 H 0.001058 0.000104 -0.001259 0.000555 18 H 0.000318 0.000097 0.000038 0.000002 19 O 0.000526 -0.000076 -0.000299 -0.000115 20 H -0.000076 0.000119 0.000009 0.000012 21 O -0.000299 0.000009 0.449616 -0.151659 22 O -0.000115 0.000012 -0.151659 0.858863 Mulliken charges and spin densities: 1 2 1 H 0.214171 -0.000129 2 C -1.595118 0.000154 3 H 0.260392 0.000018 4 H 0.291193 -0.000023 5 C 2.178299 -0.000309 6 C -0.602406 -0.000986 7 H 0.273303 0.000238 8 H 0.350014 -0.000435 9 C -0.335621 0.003848 10 H 0.134037 0.001645 11 H 0.248676 0.000870 12 C -0.201550 -0.026394 13 H 0.287667 0.008776 14 H 0.214765 0.010969 15 C -1.360083 0.000031 16 H 0.315304 0.000095 17 H 0.293444 0.000464 18 H 0.246409 -0.000012 19 O -0.722264 0.000669 20 H 0.076335 -0.000079 21 O -0.187422 0.285843 22 O -0.379543 0.714747 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.829363 0.000020 5 C 2.178299 -0.000309 6 C 0.020911 -0.001184 9 C 0.047092 0.006363 12 C 0.300881 -0.006648 15 C -0.504926 0.000578 19 O -0.645929 0.000590 21 O -0.187422 0.285843 22 O -0.379543 0.714747 Electronic spatial extent (au): = 1765.7427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8697 Y= -0.7104 Z= 0.2632 Tot= 4.9282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.4371 YY= -53.8276 ZZ= -55.3301 XY= 3.3338 XZ= 2.0419 YZ= 1.6652 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5722 YY= 5.0373 ZZ= 3.5349 XY= 3.3338 XZ= 2.0419 YZ= 1.6652 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 53.8852 YYY= 12.1023 ZZZ= -2.4465 XYY= 4.0450 XXY= 1.7571 XXZ= -2.4881 XZZ= -9.1312 YZZ= 1.2416 YYZ= 2.2831 XYZ= -0.1107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1933.5452 YYYY= -253.7365 ZZZZ= -251.9097 XXXY= 38.7245 XXXZ= 14.0968 YYYX= 20.5925 YYYZ= 1.6928 ZZZX= -4.0517 ZZZY= -1.2650 XXYY= -315.4832 XXZZ= -321.6519 YYZZ= -92.3938 XXYZ= 4.3065 YYXZ= 3.2972 ZZXY= -0.8604 N-N= 4.830982676165D+02 E-N=-2.046179756487D+03 KE= 4.590172200517D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00160 0.00057 0.00053 2 C(13) -0.00004 -0.04559 -0.01627 -0.01521 3 H(1) 0.00000 0.00733 0.00262 0.00245 4 H(1) 0.00000 -0.01041 -0.00371 -0.00347 5 C(13) 0.00008 0.08911 0.03180 0.02972 6 C(13) -0.00073 -0.82342 -0.29382 -0.27466 7 H(1) -0.00005 -0.23587 -0.08417 -0.07868 8 H(1) 0.00007 0.31798 0.11346 0.10607 9 C(13) -0.00106 -1.18893 -0.42424 -0.39658 10 H(1) -0.00006 -0.25233 -0.09004 -0.08417 11 H(1) -0.00014 -0.64764 -0.23109 -0.21603 12 C(13) -0.01004 -11.28282 -4.02599 -3.76354 13 H(1) 0.00443 19.79608 7.06373 6.60326 14 H(1) 0.00506 22.61061 8.06803 7.54209 15 C(13) -0.00001 -0.01216 -0.00434 -0.00406 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 H(1) 0.00000 0.01428 0.00510 0.00476 18 H(1) 0.00000 -0.00240 -0.00086 -0.00080 19 O(17) 0.00006 -0.03392 -0.01210 -0.01132 20 H(1) -0.00001 -0.03728 -0.01330 -0.01244 21 O(17) 0.03996 -24.22485 -8.64403 -8.08054 22 O(17) 0.03818 -23.14180 -8.25757 -7.71927 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000874 -0.000491 -0.000383 2 Atom 0.000987 -0.000499 -0.000488 3 Atom 0.000753 -0.000365 -0.000389 4 Atom 0.000769 -0.000384 -0.000384 5 Atom 0.002079 -0.000989 -0.001091 6 Atom 0.001620 -0.000730 -0.000890 7 Atom 0.001483 -0.000544 -0.000939 8 Atom 0.002165 -0.001196 -0.000969 9 Atom 0.006784 -0.002967 -0.003817 10 Atom 0.004770 -0.001867 -0.002903 11 Atom 0.002672 0.001550 -0.004221 12 Atom 0.016937 -0.007560 -0.009377 13 Atom 0.015055 -0.005235 -0.009820 14 Atom 0.008479 -0.007813 -0.000666 15 Atom 0.001555 -0.000886 -0.000669 16 Atom 0.001044 -0.000555 -0.000489 17 Atom 0.001980 -0.001309 -0.000671 18 Atom 0.001008 -0.000566 -0.000441 19 Atom 0.002482 -0.001629 -0.000853 20 Atom 0.001520 -0.000603 -0.000917 21 Atom -0.687291 -0.581973 1.269264 22 Atom -1.354908 -1.033572 2.388480 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000048 -0.000387 0.000017 2 Atom -0.000081 -0.000156 0.000013 3 Atom -0.000205 -0.000088 0.000016 4 Atom 0.000079 -0.000069 -0.000006 5 Atom -0.000060 -0.000029 0.000056 6 Atom -0.001209 -0.000125 0.000162 7 Atom -0.001150 -0.000233 0.000137 8 Atom -0.000968 -0.001382 0.000364 9 Atom -0.004308 -0.000529 0.001214 10 Atom -0.004379 0.003224 -0.001554 11 Atom -0.006922 -0.001321 0.001343 12 Atom 0.000348 -0.006016 -0.001650 13 Atom 0.007688 0.001419 -0.000210 14 Atom 0.000638 -0.012540 -0.001506 15 Atom -0.000129 0.000600 -0.000020 16 Atom -0.000364 0.000516 -0.000115 17 Atom -0.000057 0.001493 -0.000027 18 Atom 0.000132 0.000474 0.000040 19 Atom 0.000907 -0.001228 0.000018 20 Atom 0.000869 -0.000082 -0.000015 21 Atom 0.180484 0.411360 0.739348 22 Atom 0.296298 0.789898 1.367485 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.264 -0.094 -0.088 0.1744 -0.6899 0.7026 1 H(1) Bbb -0.0005 -0.261 -0.093 -0.087 0.2122 0.7231 0.6573 Bcc 0.0010 0.526 0.188 0.175 0.9615 -0.0345 -0.2726 Baa -0.0005 -0.068 -0.024 -0.023 -0.0349 0.7078 -0.7055 2 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 0.1120 0.7043 0.7010 Bcc 0.0010 0.135 0.048 0.045 0.9931 -0.0546 -0.1039 Baa -0.0004 -0.214 -0.076 -0.071 0.1730 0.9847 -0.0214 3 H(1) Bbb -0.0004 -0.211 -0.075 -0.070 0.0774 0.0081 0.9970 Bcc 0.0008 0.425 0.152 0.142 0.9819 -0.1741 -0.0748 Baa -0.0004 -0.208 -0.074 -0.069 -0.0362 0.9035 0.4271 4 H(1) Bbb -0.0004 -0.207 -0.074 -0.069 0.0828 -0.4232 0.9022 Bcc 0.0008 0.415 0.148 0.139 0.9959 0.0681 -0.0594 Baa -0.0011 -0.150 -0.053 -0.050 0.0006 -0.4041 0.9147 5 C(13) Bbb -0.0010 -0.130 -0.046 -0.043 0.0217 0.9145 0.4040 Bcc 0.0021 0.279 0.100 0.093 0.9998 -0.0196 -0.0093 Baa -0.0013 -0.170 -0.061 -0.057 0.3629 0.8938 -0.2635 6 C(13) Bbb -0.0009 -0.117 -0.042 -0.039 0.1553 0.2208 0.9629 Bcc 0.0021 0.287 0.103 0.096 0.9188 -0.3903 -0.0587 Baa -0.0011 -0.572 -0.204 -0.191 0.3767 0.8894 -0.2591 7 H(1) Bbb -0.0010 -0.510 -0.182 -0.170 0.1867 0.2011 0.9616 Bcc 0.0020 1.081 0.386 0.361 0.9073 -0.4106 -0.0903 Baa -0.0015 -0.796 -0.284 -0.265 0.3642 0.0480 0.9301 8 H(1) Bbb -0.0015 -0.776 -0.277 -0.259 0.2089 0.9690 -0.1318 Bcc 0.0029 1.572 0.561 0.524 0.9076 -0.2423 -0.3429 Baa -0.0053 -0.705 -0.251 -0.235 0.2551 0.7825 -0.5680 9 C(13) Bbb -0.0032 -0.434 -0.155 -0.145 0.2624 0.5094 0.8196 Bcc 0.0085 1.139 0.406 0.380 0.9306 -0.3581 -0.0754 Baa -0.0041 -2.186 -0.780 -0.729 -0.4882 -0.4288 0.7601 10 H(1) Bbb -0.0040 -2.141 -0.764 -0.714 0.1884 0.7986 0.5716 Bcc 0.0081 4.326 1.544 1.443 0.8522 -0.4222 0.3091 Baa -0.0049 -2.591 -0.924 -0.864 0.6355 0.7358 -0.2339 11 H(1) Bbb -0.0045 -2.380 -0.849 -0.794 0.2585 0.0827 0.9625 Bcc 0.0093 4.971 1.774 1.658 0.7275 -0.6721 -0.1377 Baa -0.0113 -1.519 -0.542 -0.507 0.1881 0.3800 0.9056 12 C(13) Bbb -0.0069 -0.932 -0.333 -0.311 -0.1057 0.9246 -0.3660 Bcc 0.0183 2.451 0.875 0.818 0.9764 0.0269 -0.2141 Baa -0.0101 -5.371 -1.917 -1.792 -0.1305 0.2493 0.9596 13 H(1) Bbb -0.0076 -4.072 -1.453 -1.358 -0.2927 0.9150 -0.2775 Bcc 0.0177 9.443 3.369 3.150 0.9472 0.3171 0.0464 Baa -0.0098 -5.244 -1.871 -1.749 0.5063 0.4076 0.7600 14 H(1) Bbb -0.0075 -4.003 -1.428 -1.335 -0.2758 0.9115 -0.3051 Bcc 0.0173 9.247 3.299 3.084 0.8170 0.0551 -0.5739 Baa -0.0009 -0.120 -0.043 -0.040 0.0864 0.9863 -0.1404 15 C(13) Bbb -0.0008 -0.110 -0.039 -0.037 -0.2342 0.1571 0.9594 Bcc 0.0017 0.230 0.082 0.077 0.9683 -0.0500 0.2445 Baa -0.0006 -0.346 -0.123 -0.115 -0.2298 0.2610 0.9376 16 H(1) Bbb -0.0006 -0.338 -0.121 -0.113 0.2655 0.9436 -0.1976 Bcc 0.0013 0.684 0.244 0.228 0.9363 -0.2035 0.2861 Baa -0.0013 -0.716 -0.256 -0.239 -0.4088 0.0469 0.9114 17 H(1) Bbb -0.0013 -0.699 -0.249 -0.233 0.0337 0.9988 -0.0363 Bcc 0.0027 1.415 0.505 0.472 0.9120 -0.0159 0.4099 Baa -0.0006 -0.311 -0.111 -0.104 -0.2694 -0.1641 0.9489 18 H(1) Bbb -0.0006 -0.308 -0.110 -0.103 -0.1226 0.9832 0.1352 Bcc 0.0012 0.619 0.221 0.207 0.9552 0.0799 0.2850 Baa -0.0019 0.139 0.050 0.046 -0.2794 0.8990 -0.3372 19 O(17) Bbb -0.0011 0.081 0.029 0.027 0.2040 0.3987 0.8941 Bcc 0.0030 -0.220 -0.079 -0.073 0.9383 0.1810 -0.2948 Baa -0.0009 -0.496 -0.177 -0.166 0.2277 -0.5678 0.7910 20 H(1) Bbb -0.0009 -0.482 -0.172 -0.161 -0.2487 0.7515 0.6111 Bcc 0.0018 0.978 0.349 0.326 0.9414 0.3359 -0.0299 Baa -0.8551 61.874 22.078 20.639 -0.3787 0.8944 -0.2380 21 O(17) Bbb -0.7603 55.018 19.632 18.352 0.9056 0.3050 -0.2947 Bcc 1.6154 -116.892 -41.710 -38.991 0.1910 0.3271 0.9255 Baa -1.5331 110.938 39.585 37.005 0.7340 -0.6735 0.0870 22 O(17) Bbb -1.4969 108.314 38.649 36.130 0.6523 0.6636 -0.3662 Bcc 3.0300 -219.252 -78.234 -73.134 0.1889 0.3255 0.9265 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000213631 0.000248862 0.003125502 2 6 0.001292364 0.000096329 0.000771350 3 1 0.001978978 -0.002494230 -0.000336753 4 1 0.002365038 0.002066761 -0.000523042 5 6 0.002580247 -0.004228786 -0.000955689 6 6 -0.000041158 -0.000773162 0.001073260 7 1 0.001320778 -0.002930756 -0.000210731 8 1 -0.000104251 0.000080568 0.003083217 9 6 -0.000775437 -0.001203526 -0.000594295 10 1 -0.000188223 -0.000765546 -0.003049006 11 1 -0.001539948 -0.002951890 0.001056186 12 6 0.005415076 0.001839913 0.001623839 13 1 0.000177929 0.002637844 -0.000958931 14 1 -0.000718823 0.000902631 0.002790915 15 6 0.000081646 0.000273152 -0.001682570 16 1 0.001322811 -0.002557477 -0.001515050 17 1 -0.002032629 0.000337848 -0.001938841 18 1 0.001972923 0.001946950 -0.001589081 19 8 -0.008459660 0.001196346 0.003997860 20 1 0.004635401 0.007279679 -0.001968041 21 8 0.005461671 -0.015833458 -0.004361110 22 8 -0.014958365 0.014831949 0.002161012 ------------------------------------------------------------------- Cartesian Forces: Max 0.015833458 RMS 0.004089057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021124876 RMS 0.003167512 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00239 0.00280 0.00286 0.00461 Eigenvalues --- 0.00791 0.01095 0.02964 0.03313 0.04278 Eigenvalues --- 0.04642 0.04800 0.05305 0.05409 0.05454 Eigenvalues --- 0.05472 0.05548 0.05552 0.05859 0.06532 Eigenvalues --- 0.08655 0.09157 0.11240 0.12452 0.12790 Eigenvalues --- 0.13449 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16554 Eigenvalues --- 0.21937 0.21940 0.22026 0.25000 0.28347 Eigenvalues --- 0.28530 0.28809 0.28848 0.30078 0.33971 Eigenvalues --- 0.34012 0.34033 0.34061 0.34066 0.34157 Eigenvalues --- 0.34163 0.34201 0.34315 0.34347 0.34461 Eigenvalues --- 0.34870 0.35966 0.38892 0.54009 0.61246 RFO step: Lambda=-2.91641235D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05964716 RMS(Int)= 0.00062694 Iteration 2 RMS(Cart)= 0.00102421 RMS(Int)= 0.00001016 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06802 -0.00309 0.00000 -0.00894 -0.00894 2.05908 R2 2.06993 -0.00313 0.00000 -0.00907 -0.00907 2.06086 R3 2.07275 -0.00311 0.00000 -0.00907 -0.00907 2.06368 R4 2.90403 -0.00658 0.00000 -0.02262 -0.02262 2.88141 R5 2.91386 -0.00751 0.00000 -0.02622 -0.02622 2.88764 R6 2.90320 -0.00683 0.00000 -0.02342 -0.02342 2.87978 R7 2.73087 -0.00951 0.00000 -0.02427 -0.02427 2.70660 R8 2.07227 -0.00321 0.00000 -0.00934 -0.00934 2.06292 R9 2.07379 -0.00307 0.00000 -0.00895 -0.00895 2.06484 R10 2.90994 -0.00710 0.00000 -0.02465 -0.02465 2.88529 R11 2.07065 -0.00311 0.00000 -0.00904 -0.00904 2.06161 R12 2.07309 -0.00348 0.00000 -0.01015 -0.01015 2.06294 R13 2.87808 -0.00641 0.00000 -0.02110 -0.02110 2.85698 R14 2.05886 -0.00272 0.00000 -0.00773 -0.00773 2.05113 R15 2.06749 -0.00294 0.00000 -0.00849 -0.00849 2.05899 R16 2.77435 -0.00964 0.00000 -0.02658 -0.02658 2.74777 R17 2.07056 -0.00317 0.00000 -0.00921 -0.00921 2.06134 R18 2.06559 -0.00273 0.00000 -0.00786 -0.00786 2.05773 R19 2.07219 -0.00313 0.00000 -0.00910 -0.00910 2.06308 R20 1.82724 -0.00879 0.00000 -0.01618 -0.01618 1.81105 R21 2.49968 -0.02112 0.00000 -0.03433 -0.03433 2.46535 A1 1.89527 0.00059 0.00000 0.00324 0.00323 1.89850 A2 1.88781 0.00065 0.00000 0.00443 0.00443 1.89224 A3 1.92818 -0.00048 0.00000 -0.00296 -0.00297 1.92521 A4 1.87727 0.00072 0.00000 0.00440 0.00439 1.88166 A5 1.94328 -0.00072 0.00000 -0.00462 -0.00463 1.93865 A6 1.93026 -0.00067 0.00000 -0.00392 -0.00393 1.92633 A7 1.90896 -0.00003 0.00000 -0.00106 -0.00107 1.90789 A8 1.92664 0.00047 0.00000 0.00139 0.00138 1.92802 A9 1.90521 -0.00016 0.00000 0.00187 0.00187 1.90708 A10 1.96502 -0.00075 0.00000 -0.00697 -0.00697 1.95804 A11 1.84224 0.00051 0.00000 0.00454 0.00454 1.84678 A12 1.91334 -0.00003 0.00000 0.00056 0.00056 1.91390 A13 1.87531 0.00098 0.00000 0.00310 0.00307 1.87838 A14 1.87449 0.00066 0.00000 0.00131 0.00132 1.87581 A15 2.06013 -0.00302 0.00000 -0.01530 -0.01531 2.04482 A16 1.85870 -0.00027 0.00000 0.00539 0.00537 1.86407 A17 1.88087 0.00069 0.00000 0.00152 0.00150 1.88237 A18 1.90473 0.00116 0.00000 0.00586 0.00584 1.91057 A19 1.93385 0.00041 0.00000 -0.00146 -0.00150 1.93235 A20 1.87863 0.00038 0.00000 0.00302 0.00304 1.88167 A21 1.99951 -0.00164 0.00000 -0.00893 -0.00895 1.99056 A22 1.85354 -0.00005 0.00000 0.00505 0.00505 1.85859 A23 1.91076 0.00035 0.00000 -0.00183 -0.00188 1.90889 A24 1.88082 0.00067 0.00000 0.00556 0.00557 1.88639 A25 1.98619 -0.00050 0.00000 -0.00532 -0.00533 1.98086 A26 1.96266 -0.00036 0.00000 -0.00327 -0.00327 1.95939 A27 1.85648 -0.00049 0.00000 -0.00228 -0.00228 1.85420 A28 1.90357 0.00040 0.00000 0.00337 0.00335 1.90692 A29 1.87892 0.00046 0.00000 0.00288 0.00287 1.88179 A30 1.87004 0.00058 0.00000 0.00542 0.00542 1.87546 A31 1.94053 -0.00066 0.00000 -0.00400 -0.00401 1.93653 A32 1.94182 -0.00078 0.00000 -0.00528 -0.00529 1.93652 A33 1.92615 -0.00059 0.00000 -0.00321 -0.00321 1.92294 A34 1.89417 0.00069 0.00000 0.00348 0.00346 1.89763 A35 1.87744 0.00075 0.00000 0.00550 0.00550 1.88294 A36 1.88148 0.00070 0.00000 0.00420 0.00419 1.88567 A37 1.90202 -0.00193 0.00000 -0.01186 -0.01186 1.89016 A38 1.95103 -0.00364 0.00000 -0.01438 -0.01438 1.93665 D1 0.99009 0.00035 0.00000 0.00446 0.00446 0.99456 D2 -3.12178 -0.00031 0.00000 -0.00415 -0.00415 -3.12593 D3 -1.01755 -0.00015 0.00000 -0.00140 -0.00140 -1.01895 D4 -1.11737 0.00041 0.00000 0.00546 0.00546 -1.11191 D5 1.05394 -0.00025 0.00000 -0.00315 -0.00316 1.05078 D6 -3.12501 -0.00010 0.00000 -0.00041 -0.00040 -3.12542 D7 3.07965 0.00041 0.00000 0.00555 0.00555 3.08520 D8 -1.03223 -0.00024 0.00000 -0.00306 -0.00307 -1.03529 D9 1.07200 -0.00009 0.00000 -0.00032 -0.00031 1.07169 D10 0.98373 0.00004 0.00000 -0.04556 -0.04556 0.93818 D11 -1.00996 -0.00045 0.00000 -0.05393 -0.05392 -1.06388 D12 3.11282 -0.00036 0.00000 -0.05174 -0.05174 3.06108 D13 -1.16497 -0.00002 0.00000 -0.04177 -0.04177 -1.20675 D14 3.12452 -0.00051 0.00000 -0.05013 -0.05014 3.07438 D15 0.96412 -0.00041 0.00000 -0.04794 -0.04796 0.91616 D16 3.03143 0.00011 0.00000 -0.04145 -0.04145 2.98998 D17 1.03773 -0.00037 0.00000 -0.04982 -0.04981 0.98792 D18 -1.12267 -0.00028 0.00000 -0.04763 -0.04763 -1.17030 D19 -1.11853 0.00000 0.00000 -0.00321 -0.00321 -1.12174 D20 3.05115 0.00011 0.00000 -0.00127 -0.00127 3.04989 D21 0.96337 0.00012 0.00000 -0.00099 -0.00100 0.96237 D22 1.02026 -0.00023 0.00000 -0.00849 -0.00849 1.01178 D23 -1.09324 -0.00012 0.00000 -0.00654 -0.00654 -1.09978 D24 3.10216 -0.00010 0.00000 -0.00627 -0.00627 3.09589 D25 3.06530 -0.00008 0.00000 -0.00676 -0.00676 3.05854 D26 0.95180 0.00003 0.00000 -0.00481 -0.00481 0.94698 D27 -1.13599 0.00004 0.00000 -0.00454 -0.00454 -1.14053 D28 -1.02590 -0.00017 0.00000 -0.00531 -0.00531 -1.03121 D29 -3.07612 -0.00033 0.00000 -0.00743 -0.00744 -3.08356 D30 1.08646 0.00029 0.00000 -0.00209 -0.00209 1.08437 D31 -0.99865 0.00006 0.00000 -0.02642 -0.02643 -1.02509 D32 -3.01831 -0.00031 0.00000 -0.03342 -0.03343 -3.05174 D33 1.17359 -0.00041 0.00000 -0.03698 -0.03699 1.13660 D34 1.12761 -0.00019 0.00000 -0.03185 -0.03186 1.09575 D35 -0.89206 -0.00057 0.00000 -0.03885 -0.03885 -0.93091 D36 -2.98334 -0.00066 0.00000 -0.04242 -0.04241 -3.02575 D37 3.13930 0.00046 0.00000 -0.02164 -0.02164 3.11766 D38 1.11964 0.00008 0.00000 -0.02865 -0.02864 1.09100 D39 -0.97165 -0.00001 0.00000 -0.03221 -0.03219 -1.00384 D40 -1.26174 0.00011 0.00000 -0.00193 -0.00195 -1.26368 D41 0.91382 -0.00006 0.00000 -0.00434 -0.00435 0.90948 D42 2.95567 0.00015 0.00000 -0.00094 -0.00096 2.95472 D43 0.92268 -0.00031 0.00000 -0.01209 -0.01209 0.91059 D44 3.09824 -0.00047 0.00000 -0.01450 -0.01449 3.08375 D45 -1.14309 -0.00027 0.00000 -0.01110 -0.01110 -1.15419 D46 2.93139 0.00018 0.00000 -0.00407 -0.00407 2.92732 D47 -1.17624 0.00001 0.00000 -0.00648 -0.00647 -1.18271 D48 0.86561 0.00022 0.00000 -0.00308 -0.00308 0.86253 D49 3.09016 -0.00008 0.00000 -0.00127 -0.00127 3.08889 D50 0.95502 0.00054 0.00000 0.00473 0.00475 0.95976 D51 -1.09033 -0.00046 0.00000 -0.00347 -0.00348 -1.09381 Item Value Threshold Converged? Maximum Force 0.021125 0.000450 NO RMS Force 0.003168 0.000300 NO Maximum Displacement 0.179246 0.001800 NO RMS Displacement 0.059703 0.001200 NO Predicted change in Energy=-1.515401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.950393 -0.048024 -1.752073 2 6 0 -3.038225 0.010535 -0.667578 3 1 0 -3.517960 0.953971 -0.404700 4 1 0 -3.687561 -0.799909 -0.329757 5 6 0 -1.663443 -0.105140 -0.018322 6 6 0 -0.751200 0.990721 -0.567783 7 1 0 -1.260155 1.946085 -0.426534 8 1 0 -0.664365 0.835439 -1.645867 9 6 0 0.643052 1.108311 0.043313 10 1 0 0.579676 1.288187 1.117472 11 1 0 1.124594 1.986940 -0.390109 12 6 0 1.531140 -0.087999 -0.213261 13 1 0 1.247804 -0.967369 0.356427 14 1 0 1.581314 -0.345666 -1.270737 15 6 0 -1.784312 -0.045894 1.499636 16 1 0 -2.163696 0.924286 1.823204 17 1 0 -0.819855 -0.220072 1.974182 18 1 0 -2.477884 -0.811700 1.852324 19 8 0 -1.060688 -1.345326 -0.405652 20 1 0 -1.633666 -2.059613 -0.122882 21 8 0 2.868330 0.301180 0.204771 22 8 0 3.703850 -0.693120 0.081194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089621 0.000000 3 H 1.772439 1.090560 0.000000 4 H 1.769670 1.092053 1.763654 0.000000 5 C 2.159953 1.524776 2.170308 2.162580 0.000000 6 C 2.705177 2.490222 2.771806 3.447496 1.528073 7 H 2.930943 2.639315 2.466262 3.666353 2.129976 8 H 2.453102 2.696800 3.114089 3.680519 2.128790 9 C 4.180116 3.906697 4.187907 4.747072 2.606949 10 H 4.741427 4.231785 4.383986 4.966279 2.874538 11 H 4.754108 4.616517 4.756107 5.561206 3.505449 12 C 4.738531 4.592953 5.159047 5.268323 3.200571 13 H 4.787048 4.513860 5.194552 4.985652 3.059287 14 H 4.566907 4.672347 5.333074 5.371483 3.486380 15 C 3.454470 2.504456 2.762565 2.745465 1.523915 16 H 3.787728 2.793517 2.607388 3.151231 2.168222 17 H 4.295785 3.457347 3.783812 3.723988 2.166777 18 H 3.714585 2.709236 3.048526 2.494982 2.159133 19 O 2.658350 2.411975 3.365257 2.683971 1.432272 20 H 2.904225 2.560273 3.565343 2.418292 1.957495 21 O 6.148880 5.977697 6.448434 6.669170 4.555418 22 O 6.932241 6.819925 7.423176 7.403596 5.400320 6 7 8 9 10 6 C 0.000000 7 H 1.091653 0.000000 8 H 1.092665 1.753646 0.000000 9 C 1.526829 2.131858 2.153399 0.000000 10 H 2.167903 2.490334 3.064092 1.090958 0.000000 11 H 2.131343 2.385377 2.470477 1.091662 1.748712 12 C 2.549196 3.460392 2.779450 1.511849 2.137761 13 H 2.946914 3.923149 3.303890 2.184540 2.472472 14 H 2.778614 3.746832 2.564919 2.172812 3.062074 15 C 2.533005 2.820080 3.453291 3.056986 2.741215 16 H 2.777837 2.630927 3.780256 3.328620 2.855971 17 H 2.816438 3.263363 3.773995 2.762780 2.228785 18 H 3.476647 3.779078 4.270744 4.086466 3.781297 19 O 2.362031 3.297516 2.539871 3.020701 3.456312 20 H 3.206434 4.034517 3.411796 3.904716 4.200610 21 O 3.764745 4.488725 4.023709 2.372634 2.654269 22 O 4.806659 5.644868 4.939690 3.551771 3.841863 11 12 13 14 15 11 H 0.000000 12 C 2.121774 0.000000 13 H 3.049662 1.085410 0.000000 14 H 2.534788 1.089572 1.773529 0.000000 15 C 4.020608 3.732025 3.368942 4.369470 0.000000 16 H 4.103759 4.338631 4.167508 5.020991 1.090815 17 H 3.773812 3.213958 2.729615 4.038674 1.088903 18 H 5.083182 4.567566 4.017797 5.142741 1.091736 19 O 3.984934 2.887120 2.460234 2.954296 2.417081 20 H 4.904488 3.729803 3.118590 3.819854 2.590429 21 O 2.497256 1.454059 2.063570 2.062025 4.841923 22 O 3.749322 2.274542 2.486589 2.540394 5.705331 16 17 18 19 20 16 H 0.000000 17 H 1.771513 0.000000 18 H 1.764429 1.764634 0.000000 19 O 3.366833 2.643447 2.718760 0.000000 20 H 3.601643 2.905835 2.484236 0.958367 0.000000 21 O 5.322487 4.123739 5.703940 4.303578 5.093984 22 O 6.330773 4.926569 6.431547 4.833551 5.513440 21 22 21 O 0.000000 22 O 1.304607 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.969453 -0.024102 -1.702125 2 6 0 3.037371 -0.034214 -0.614670 3 1 0 3.513301 -0.964067 -0.301327 4 1 0 3.679416 0.791747 -0.301385 5 6 0 1.650731 0.107459 0.003471 6 6 0 0.750058 -1.013570 -0.513335 7 1 0 1.257457 -1.960688 -0.320412 8 1 0 0.682905 -0.906545 -1.598670 9 6 0 -0.655070 -1.106666 0.076711 10 1 0 -0.611270 -1.238482 1.158791 11 1 0 -1.127509 -2.004657 -0.325954 12 6 0 -1.539699 0.075275 -0.249075 13 1 0 -1.267942 0.979668 0.286029 14 1 0 -1.570698 0.285573 -1.317710 15 6 0 1.743699 0.116000 1.524524 16 1 0 2.118209 -0.838074 1.897836 17 1 0 0.770462 0.309172 1.973081 18 1 0 2.429752 0.898115 1.855456 19 8 0 1.053742 1.327991 -0.449639 20 1 0 1.620570 2.055288 -0.188463 21 8 0 -2.883898 -0.297611 0.161259 22 8 0 -3.718177 0.688539 -0.021734 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5212009 0.7146076 0.6917314 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.7042943634 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.6893887095 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r003-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 0.023805 0.004757 -0.000120 Ang= 2.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045283305 A.U. after 17 cycles NFock= 17 Conv=0.50D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000098663 0.000045944 -0.000038827 2 6 -0.000768373 0.000059787 0.000052610 3 1 -0.000117100 -0.000143540 -0.000075963 4 1 -0.000233986 -0.000011387 -0.000197527 5 6 0.001131783 -0.001519566 -0.001044061 6 6 0.000157833 0.001493732 0.000398266 7 1 -0.000176618 -0.000054709 -0.000346151 8 1 0.000083233 0.000139807 -0.000015440 9 6 -0.000871849 0.000140385 -0.000743560 10 1 0.000003087 0.000554254 -0.000170545 11 1 0.000328843 -0.000134972 0.000135874 12 6 0.002720813 0.003049455 0.001339860 13 1 0.000101065 -0.000170533 -0.000137091 14 1 -0.000276185 -0.000379662 0.000044568 15 6 -0.000312742 -0.000039268 0.000843325 16 1 0.000115825 -0.000076526 0.000206043 17 1 -0.000349179 -0.000160232 0.000238860 18 1 -0.000007449 0.000075311 0.000240014 19 8 -0.001957684 0.000270829 0.000330689 20 1 0.000618182 -0.000443771 -0.000246928 21 8 0.000639306 -0.006221716 -0.001738413 22 8 -0.000730143 0.003526377 0.000924397 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221716 RMS 0.001170148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004482378 RMS 0.000818999 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.41D-03 DEPred=-1.52D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D-01 5.9452D-01 Trust test= 9.32D-01 RLast= 1.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00238 0.00280 0.00285 0.00461 Eigenvalues --- 0.00791 0.01095 0.03047 0.03384 0.04316 Eigenvalues --- 0.04693 0.04839 0.05353 0.05462 0.05486 Eigenvalues --- 0.05499 0.05585 0.05588 0.05855 0.06506 Eigenvalues --- 0.08562 0.09000 0.11217 0.12382 0.12683 Eigenvalues --- 0.13434 0.15981 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16210 0.16485 Eigenvalues --- 0.21833 0.21952 0.22335 0.24827 0.28385 Eigenvalues --- 0.28651 0.28827 0.29774 0.32069 0.33980 Eigenvalues --- 0.34020 0.34043 0.34064 0.34114 0.34160 Eigenvalues --- 0.34189 0.34279 0.34335 0.34435 0.34804 Eigenvalues --- 0.35277 0.36686 0.39075 0.53501 0.57116 RFO step: Lambda=-4.53605236D-04 EMin= 2.26536269D-03 Quartic linear search produced a step of -0.04346. Iteration 1 RMS(Cart)= 0.06748383 RMS(Int)= 0.00138670 Iteration 2 RMS(Cart)= 0.00190910 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00003 0.00039 -0.00132 -0.00093 2.05816 R2 2.06086 -0.00009 0.00039 -0.00167 -0.00127 2.05959 R3 2.06368 0.00009 0.00039 -0.00117 -0.00078 2.06290 R4 2.88141 0.00121 0.00098 0.00044 0.00142 2.88283 R5 2.88764 0.00268 0.00114 0.00489 0.00603 2.89367 R6 2.87978 0.00156 0.00102 0.00147 0.00248 2.88227 R7 2.70660 -0.00044 0.00105 -0.00485 -0.00379 2.70281 R8 2.06292 -0.00001 0.00041 -0.00149 -0.00108 2.06185 R9 2.06484 0.00000 0.00039 -0.00139 -0.00100 2.06384 R10 2.88529 0.00164 0.00107 0.00160 0.00267 2.88796 R11 2.06161 -0.00008 0.00039 -0.00162 -0.00123 2.06038 R12 2.06294 -0.00002 0.00044 -0.00163 -0.00119 2.06175 R13 2.85698 0.00152 0.00092 0.00151 0.00243 2.85941 R14 2.05113 0.00004 0.00034 -0.00110 -0.00076 2.05037 R15 2.05899 0.00003 0.00037 -0.00123 -0.00086 2.05813 R16 2.74777 -0.00104 0.00116 -0.00689 -0.00573 2.74204 R17 2.06134 -0.00005 0.00040 -0.00157 -0.00117 2.06017 R18 2.05773 -0.00018 0.00034 -0.00172 -0.00138 2.05635 R19 2.06308 0.00003 0.00040 -0.00134 -0.00094 2.06214 R20 1.81105 -0.00011 0.00070 -0.00272 -0.00201 1.80904 R21 2.46535 -0.00324 0.00149 -0.01037 -0.00888 2.45647 A1 1.89850 -0.00014 -0.00014 -0.00056 -0.00070 1.89779 A2 1.89224 -0.00021 -0.00019 -0.00065 -0.00084 1.89140 A3 1.92521 0.00004 0.00013 -0.00043 -0.00030 1.92491 A4 1.88166 -0.00023 -0.00019 -0.00031 -0.00050 1.88116 A5 1.93865 0.00016 0.00020 0.00029 0.00049 1.93914 A6 1.92633 0.00035 0.00017 0.00162 0.00179 1.92812 A7 1.90789 -0.00026 0.00005 -0.00256 -0.00251 1.90538 A8 1.92802 -0.00020 -0.00006 -0.00339 -0.00345 1.92457 A9 1.90708 -0.00018 -0.00008 -0.00354 -0.00362 1.90346 A10 1.95804 0.00038 0.00030 0.00299 0.00328 1.96132 A11 1.84678 0.00029 -0.00020 0.00558 0.00538 1.85216 A12 1.91390 -0.00002 -0.00002 0.00111 0.00106 1.91497 A13 1.87838 -0.00074 -0.00013 -0.00143 -0.00157 1.87681 A14 1.87581 -0.00087 -0.00006 -0.00320 -0.00326 1.87255 A15 2.04482 0.00269 0.00067 0.01068 0.01134 2.05616 A16 1.86407 0.00026 -0.00023 -0.00358 -0.00383 1.86024 A17 1.88237 -0.00075 -0.00007 -0.00184 -0.00192 1.88045 A18 1.91057 -0.00075 -0.00025 -0.00181 -0.00206 1.90851 A19 1.93235 -0.00064 0.00007 -0.00130 -0.00125 1.93110 A20 1.88167 -0.00034 -0.00013 -0.00088 -0.00100 1.88066 A21 1.99056 0.00187 0.00039 0.00818 0.00856 1.99912 A22 1.85859 0.00012 -0.00022 -0.00378 -0.00400 1.85459 A23 1.90889 -0.00037 0.00008 0.00069 0.00076 1.90965 A24 1.88639 -0.00076 -0.00024 -0.00385 -0.00409 1.88230 A25 1.98086 -0.00025 0.00023 -0.00206 -0.00184 1.97902 A26 1.95939 -0.00033 0.00014 -0.00177 -0.00164 1.95775 A27 1.85420 0.00187 0.00010 0.00916 0.00925 1.86345 A28 1.90692 -0.00006 -0.00015 -0.00407 -0.00422 1.90269 A29 1.88179 -0.00074 -0.00012 -0.00189 -0.00201 1.87978 A30 1.87546 -0.00049 -0.00024 0.00121 0.00096 1.87642 A31 1.93653 0.00021 0.00017 0.00084 0.00101 1.93754 A32 1.93652 0.00039 0.00023 0.00150 0.00173 1.93825 A33 1.92294 0.00021 0.00014 0.00047 0.00061 1.92355 A34 1.89763 -0.00026 -0.00015 -0.00054 -0.00069 1.89694 A35 1.88294 -0.00022 -0.00024 -0.00051 -0.00075 1.88219 A36 1.88567 -0.00036 -0.00018 -0.00191 -0.00209 1.88358 A37 1.89016 0.00142 0.00052 0.00657 0.00708 1.89724 A38 1.93665 0.00448 0.00063 0.01475 0.01538 1.95202 D1 0.99456 -0.00007 -0.00019 -0.00973 -0.00993 0.98463 D2 -3.12593 0.00010 0.00018 -0.01000 -0.00982 -3.13575 D3 -1.01895 -0.00017 0.00006 -0.01303 -0.01297 -1.03192 D4 -1.11191 -0.00003 -0.00024 -0.00892 -0.00916 -1.12107 D5 1.05078 0.00014 0.00014 -0.00919 -0.00905 1.04173 D6 -3.12542 -0.00013 0.00002 -0.01222 -0.01220 -3.13762 D7 3.08520 -0.00008 -0.00024 -0.00978 -0.01002 3.07517 D8 -1.03529 0.00009 0.00013 -0.01005 -0.00991 -1.04521 D9 1.07169 -0.00018 0.00001 -0.01307 -0.01306 1.05863 D10 0.93818 -0.00043 0.00198 -0.07613 -0.07415 0.86403 D11 -1.06388 0.00006 0.00234 -0.06969 -0.06735 -1.13123 D12 3.06108 -0.00016 0.00225 -0.07233 -0.07008 2.99100 D13 -1.20675 -0.00025 0.00182 -0.07201 -0.07018 -1.27693 D14 3.07438 0.00025 0.00218 -0.06557 -0.06339 3.01100 D15 0.91616 0.00003 0.00208 -0.06821 -0.06612 0.85004 D16 2.98998 -0.00062 0.00180 -0.07854 -0.07674 2.91323 D17 0.98792 -0.00013 0.00217 -0.07210 -0.06995 0.91797 D18 -1.17030 -0.00034 0.00207 -0.07474 -0.07267 -1.24298 D19 -1.12174 -0.00010 0.00014 -0.02350 -0.02336 -1.14511 D20 3.04989 -0.00017 0.00006 -0.02441 -0.02435 3.02554 D21 0.96237 -0.00011 0.00004 -0.02330 -0.02325 0.93912 D22 1.01178 -0.00031 0.00037 -0.02715 -0.02678 0.98499 D23 -1.09978 -0.00038 0.00028 -0.02805 -0.02777 -1.12755 D24 3.09589 -0.00032 0.00027 -0.02694 -0.02667 3.06922 D25 3.05854 0.00026 0.00029 -0.01767 -0.01738 3.04116 D26 0.94698 0.00019 0.00021 -0.01857 -0.01836 0.92862 D27 -1.14053 0.00026 0.00020 -0.01746 -0.01726 -1.15780 D28 -1.03121 -0.00001 0.00023 -0.00424 -0.00401 -1.03522 D29 -3.08356 0.00023 0.00032 -0.00249 -0.00216 -3.08571 D30 1.08437 -0.00039 0.00009 -0.00996 -0.00987 1.07450 D31 -1.02509 -0.00041 0.00115 -0.04940 -0.04825 -1.07333 D32 -3.05174 -0.00001 0.00145 -0.04365 -0.04220 -3.09394 D33 1.13660 0.00001 0.00161 -0.04333 -0.04172 1.09488 D34 1.09575 -0.00013 0.00138 -0.04536 -0.04397 1.05178 D35 -0.93091 0.00027 0.00169 -0.03961 -0.03792 -0.96883 D36 -3.02575 0.00029 0.00184 -0.03929 -0.03745 -3.06319 D37 3.11766 -0.00062 0.00094 -0.05157 -0.05063 3.06703 D38 1.09100 -0.00022 0.00124 -0.04582 -0.04458 1.04642 D39 -1.00384 -0.00020 0.00140 -0.04550 -0.04410 -1.04794 D40 -1.26368 0.00018 0.00008 -0.00811 -0.00803 -1.27172 D41 0.90948 -0.00036 0.00019 -0.01667 -0.01649 0.89298 D42 2.95472 0.00001 0.00004 -0.01058 -0.01055 2.94417 D43 0.91059 0.00043 0.00053 -0.00327 -0.00274 0.90785 D44 3.08375 -0.00012 0.00063 -0.01183 -0.01120 3.07255 D45 -1.15419 0.00025 0.00048 -0.00574 -0.00525 -1.15945 D46 2.92732 -0.00004 0.00018 -0.00948 -0.00930 2.91802 D47 -1.18271 -0.00059 0.00028 -0.01804 -0.01776 -1.20047 D48 0.86253 -0.00021 0.00013 -0.01195 -0.01181 0.85072 D49 3.08889 0.00001 0.00006 0.00021 0.00026 3.08915 D50 0.95976 -0.00035 -0.00021 -0.00146 -0.00167 0.95809 D51 -1.09381 0.00036 0.00015 0.00367 0.00383 -1.08998 Item Value Threshold Converged? Maximum Force 0.004482 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.209625 0.001800 NO RMS Displacement 0.067653 0.001200 NO Predicted change in Energy=-2.396298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.014656 0.019556 -1.725759 2 6 0 -3.062811 0.042108 -0.637928 3 1 0 -3.516400 0.983092 -0.327025 4 1 0 -3.714617 -0.768051 -0.305558 5 6 0 -1.667119 -0.117830 -0.043205 6 6 0 -0.753861 0.976798 -0.602235 7 1 0 -1.273510 1.929195 -0.486636 8 1 0 -0.657910 0.802380 -1.676074 9 6 0 0.637122 1.127615 0.012536 10 1 0 0.564399 1.377449 1.071339 11 1 0 1.123397 1.977258 -0.469120 12 6 0 1.534290 -0.078700 -0.159142 13 1 0 1.251736 -0.918286 0.467356 14 1 0 1.583672 -0.410017 -1.195464 15 6 0 -1.736062 -0.094480 1.480287 16 1 0 -2.061253 0.881201 1.841985 17 1 0 -0.766993 -0.323700 1.919018 18 1 0 -2.450472 -0.838337 1.836790 19 8 0 -1.111977 -1.360720 -0.482177 20 1 0 -1.684724 -2.071590 -0.193988 21 8 0 2.869521 0.333659 0.231494 22 8 0 3.714587 -0.652777 0.180772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089130 0.000000 3 H 1.771046 1.089887 0.000000 4 H 1.768401 1.091641 1.762457 0.000000 5 C 2.160028 1.525527 2.170812 2.164225 0.000000 6 C 2.699965 2.491218 2.776221 3.449433 1.531262 7 H 2.865962 2.604916 2.439497 3.642380 2.131167 8 H 2.483855 2.727510 3.166000 3.699734 2.128744 9 C 4.193441 3.910362 4.169884 4.757349 2.619879 10 H 4.741020 4.226273 4.331728 4.980864 2.908220 11 H 4.747128 4.614937 4.747239 5.565057 3.515363 12 C 4.812157 4.623545 5.163822 5.296005 3.203746 13 H 4.887884 4.556241 5.194363 5.028383 3.069384 14 H 4.648696 4.701604 5.357768 5.384422 3.461317 15 C 3.453481 2.503149 2.756291 2.749113 1.525229 16 H 3.792124 2.803063 2.613893 3.172631 2.169642 17 H 4.295836 3.455802 3.783075 3.719499 2.168623 18 H 3.707565 2.697105 3.022566 2.488505 2.160360 19 O 2.659294 2.407891 3.361366 2.675105 1.430264 20 H 2.913406 2.562017 3.564242 2.414980 1.959649 21 O 6.209109 6.002788 6.443112 6.697243 4.567319 22 O 7.026351 6.861943 7.431090 7.445998 5.412863 6 7 8 9 10 6 C 0.000000 7 H 1.091082 0.000000 8 H 1.092135 1.750268 0.000000 9 C 1.528242 2.131248 2.152740 0.000000 10 H 2.167760 2.471764 3.061539 1.090308 0.000000 11 H 2.131370 2.397453 2.451557 1.091032 1.745069 12 C 2.558524 3.467367 2.807690 1.513136 2.138959 13 H 2.959356 3.923661 3.346898 2.184107 2.471362 14 H 2.781949 3.760032 2.593373 2.172449 3.061430 15 C 2.539537 2.859720 3.453893 3.046278 2.761509 16 H 2.773558 2.672322 3.788446 3.269378 2.781044 17 H 2.836932 3.334557 3.768904 2.777144 2.320576 18 H 3.481673 3.800367 4.271469 4.089756 3.819041 19 O 2.367837 3.293882 2.512085 3.081542 3.566683 20 H 3.213384 4.032496 3.392732 3.958350 4.307608 21 O 3.773278 4.497349 4.037485 2.379478 2.666163 22 O 4.820336 5.656246 4.968308 3.559338 3.852092 11 12 13 14 15 11 H 0.000000 12 C 2.119407 0.000000 13 H 3.045921 1.085007 0.000000 14 H 2.537422 1.089115 1.770166 0.000000 15 C 4.033459 3.658303 3.260617 4.275493 0.000000 16 H 4.084672 4.225382 4.012937 4.917197 1.090197 17 H 3.817223 3.110415 2.556585 3.902958 1.088173 18 H 5.100720 4.520965 3.948176 5.064815 1.091238 19 O 4.017359 2.958151 2.585441 2.946039 2.417460 20 H 4.935019 3.786142 3.223397 3.800815 2.591293 21 O 2.498245 1.451027 2.059180 2.059774 4.791052 22 O 3.748828 2.280088 2.493644 2.548285 5.631164 16 17 18 19 20 16 H 0.000000 17 H 1.769980 0.000000 18 H 1.763046 1.762303 0.000000 19 O 3.365868 2.638212 2.728015 0.000000 20 H 3.606375 2.891737 2.496266 0.957302 0.000000 21 O 5.215939 4.062523 5.679161 4.385496 5.167921 22 O 6.202665 4.818128 6.386296 4.923049 5.595180 21 22 21 O 0.000000 22 O 1.299909 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.060615 -0.237824 -1.604117 2 6 0 3.068568 -0.126711 -0.520699 3 1 0 3.502937 -1.023887 -0.079958 4 1 0 3.714126 0.715949 -0.266028 5 6 0 1.653269 0.109779 -0.002783 6 6 0 0.752519 -1.042161 -0.457144 7 1 0 1.259990 -1.974883 -0.206220 8 1 0 0.697495 -1.000679 -1.547103 9 6 0 -0.661277 -1.111623 0.118946 10 1 0 -0.629511 -1.229719 1.202373 11 1 0 -1.136247 -2.012366 -0.272735 12 6 0 -1.541923 0.067471 -0.232879 13 1 0 -1.275935 0.976714 0.296051 14 1 0 -1.550545 0.269115 -1.303130 15 6 0 1.665974 0.273557 1.513575 16 1 0 1.969894 -0.651381 2.004138 17 1 0 0.683283 0.558203 1.884270 18 1 0 2.372679 1.053172 1.802658 19 8 0 1.124524 1.291179 -0.611369 20 1 0 1.691914 2.030141 -0.391297 21 8 0 -2.893843 -0.289275 0.155095 22 8 0 -3.728616 0.686292 -0.047851 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5139754 0.7108013 0.6873553 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.0124682218 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 487.9974658314 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.40D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r003-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999147 0.040936 0.004956 0.002067 Ang= 4.73 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045398559 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000057625 0.000048094 -0.000443756 2 6 -0.000455421 0.000419068 -0.000122594 3 1 -0.000321283 0.000261013 0.000079651 4 1 -0.000142742 -0.000286023 -0.000013387 5 6 0.000026450 -0.000905445 -0.000162433 6 6 0.000476795 -0.000016248 0.000093852 7 1 0.000037948 0.000310219 0.000130709 8 1 -0.000131037 -0.000238979 -0.000299097 9 6 0.000015227 -0.000049706 -0.000162081 10 1 -0.000247365 0.000086638 0.000612588 11 1 0.000184447 0.000395840 -0.000235254 12 6 0.000425365 0.000835913 -0.000582105 13 1 -0.000425071 -0.001182997 0.000332557 14 1 -0.000231322 -0.000434354 -0.000308432 15 6 -0.000094423 0.000175888 0.000179030 16 1 -0.000056688 0.000319915 0.000256943 17 1 0.000500127 0.000083629 0.000230382 18 1 -0.000247437 -0.000193387 0.000167299 19 8 0.001610947 0.001078232 -0.000348310 20 1 -0.000269401 -0.000713571 0.000412600 21 8 -0.000593969 0.000213319 0.000195571 22 8 -0.000003521 -0.000207056 -0.000013732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001610947 RMS 0.000426384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002414438 RMS 0.000502715 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-04 DEPred=-2.40D-04 R= 4.81D-01 Trust test= 4.81D-01 RLast= 2.64D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00213 0.00275 0.00282 0.00340 0.00486 Eigenvalues --- 0.00791 0.01089 0.02999 0.03358 0.04353 Eigenvalues --- 0.04698 0.04873 0.05279 0.05367 0.05448 Eigenvalues --- 0.05495 0.05575 0.05581 0.06357 0.06532 Eigenvalues --- 0.08656 0.09114 0.11253 0.12407 0.12747 Eigenvalues --- 0.13469 0.15905 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16082 0.16585 Eigenvalues --- 0.21021 0.21982 0.23373 0.26160 0.28309 Eigenvalues --- 0.28826 0.29463 0.30025 0.32145 0.33981 Eigenvalues --- 0.34022 0.34041 0.34065 0.34117 0.34170 Eigenvalues --- 0.34191 0.34279 0.34334 0.34422 0.34786 Eigenvalues --- 0.35969 0.36859 0.38722 0.52648 0.55366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.85829371D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65508 0.34492 Iteration 1 RMS(Cart)= 0.03211157 RMS(Int)= 0.00026557 Iteration 2 RMS(Cart)= 0.00048752 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05816 0.00044 0.00032 0.00011 0.00043 2.05859 R2 2.05959 0.00038 0.00044 -0.00019 0.00025 2.05984 R3 2.06290 0.00029 0.00027 -0.00007 0.00020 2.06310 R4 2.88283 0.00114 -0.00049 0.00290 0.00241 2.88524 R5 2.89367 -0.00041 -0.00208 0.00212 0.00004 2.89371 R6 2.88227 0.00083 -0.00086 0.00284 0.00198 2.88425 R7 2.70281 0.00018 0.00131 -0.00231 -0.00100 2.70180 R8 2.06185 0.00027 0.00037 -0.00029 0.00008 2.06192 R9 2.06384 0.00032 0.00035 -0.00014 0.00020 2.06404 R10 2.88796 -0.00090 -0.00092 -0.00085 -0.00177 2.88619 R11 2.06038 0.00063 0.00042 0.00029 0.00072 2.06110 R12 2.06175 0.00049 0.00041 0.00005 0.00046 2.06221 R13 2.85941 0.00017 -0.00084 0.00139 0.00055 2.85997 R14 2.05037 0.00122 0.00026 0.00161 0.00188 2.05224 R15 2.05813 0.00042 0.00030 0.00011 0.00041 2.05854 R16 2.74204 -0.00050 0.00198 -0.00464 -0.00266 2.73938 R17 2.06017 0.00039 0.00040 -0.00012 0.00028 2.06045 R18 2.05635 0.00052 0.00048 0.00001 0.00049 2.05684 R19 2.06214 0.00035 0.00032 -0.00006 0.00027 2.06241 R20 1.80904 0.00081 0.00069 -0.00050 0.00020 1.80924 R21 2.45647 0.00016 0.00306 -0.00556 -0.00250 2.45397 A1 1.89779 -0.00013 0.00024 -0.00063 -0.00039 1.89740 A2 1.89140 -0.00006 0.00029 -0.00098 -0.00069 1.89071 A3 1.92491 0.00007 0.00010 0.00000 0.00011 1.92502 A4 1.88116 -0.00007 0.00017 -0.00038 -0.00021 1.88095 A5 1.93914 0.00023 -0.00017 0.00129 0.00112 1.94026 A6 1.92812 -0.00006 -0.00062 0.00062 0.00000 1.92812 A7 1.90538 0.00037 0.00087 0.00040 0.00127 1.90665 A8 1.92457 -0.00018 0.00119 -0.00017 0.00102 1.92559 A9 1.90346 0.00051 0.00125 0.00219 0.00344 1.90690 A10 1.96132 -0.00005 -0.00113 0.00008 -0.00105 1.96028 A11 1.85216 -0.00082 -0.00185 -0.00326 -0.00511 1.84705 A12 1.91497 0.00018 -0.00037 0.00074 0.00037 1.91533 A13 1.87681 0.00091 0.00054 0.00403 0.00459 1.88140 A14 1.87255 0.00052 0.00112 -0.00371 -0.00261 1.86994 A15 2.05616 -0.00241 -0.00391 -0.00136 -0.00528 2.05087 A16 1.86024 -0.00029 0.00132 -0.00009 0.00123 1.86148 A17 1.88045 0.00078 0.00066 0.00336 0.00403 1.88449 A18 1.90851 0.00065 0.00071 -0.00202 -0.00134 1.90717 A19 1.93110 0.00041 0.00043 -0.00194 -0.00150 1.92959 A20 1.88066 0.00072 0.00035 0.00276 0.00311 1.88378 A21 1.99912 -0.00212 -0.00295 -0.00202 -0.00497 1.99415 A22 1.85459 -0.00028 0.00138 -0.00049 0.00090 1.85548 A23 1.90965 0.00073 -0.00026 0.00091 0.00064 1.91029 A24 1.88230 0.00067 0.00141 0.00098 0.00239 1.88469 A25 1.97902 0.00013 0.00063 -0.00122 -0.00058 1.97844 A26 1.95775 0.00008 0.00057 -0.00058 -0.00001 1.95774 A27 1.86345 -0.00023 -0.00319 0.00521 0.00202 1.86548 A28 1.90269 -0.00030 0.00146 -0.00489 -0.00343 1.89926 A29 1.87978 0.00004 0.00069 -0.00109 -0.00039 1.87939 A30 1.87642 0.00030 -0.00033 0.00306 0.00272 1.87915 A31 1.93754 0.00015 -0.00035 0.00092 0.00057 1.93811 A32 1.93825 -0.00002 -0.00060 0.00076 0.00017 1.93842 A33 1.92355 0.00008 -0.00021 0.00087 0.00065 1.92420 A34 1.89694 -0.00015 0.00024 -0.00138 -0.00114 1.89580 A35 1.88219 -0.00010 0.00026 -0.00059 -0.00033 1.88187 A36 1.88358 0.00003 0.00072 -0.00069 0.00003 1.88361 A37 1.89724 0.00024 -0.00244 0.00485 0.00241 1.89965 A38 1.95202 -0.00033 -0.00530 0.00782 0.00252 1.95454 D1 0.98463 -0.00020 0.00342 -0.01928 -0.01586 0.96877 D2 -3.13575 -0.00014 0.00339 -0.01902 -0.01563 3.13180 D3 -1.03192 0.00029 0.00447 -0.01683 -0.01235 -1.04427 D4 -1.12107 -0.00025 0.00316 -0.01934 -0.01618 -1.13725 D5 1.04173 -0.00018 0.00312 -0.01907 -0.01595 1.02578 D6 -3.13762 0.00025 0.00421 -0.01688 -0.01267 3.13290 D7 3.07517 -0.00027 0.00346 -0.02011 -0.01665 3.05853 D8 -1.04521 -0.00021 0.00342 -0.01984 -0.01642 -1.06163 D9 1.05863 0.00022 0.00450 -0.01765 -0.01314 1.04549 D10 0.86403 0.00020 0.02558 0.01269 0.03826 0.90229 D11 -1.13123 -0.00016 0.02323 0.01265 0.03589 -1.09534 D12 2.99100 0.00029 0.02417 0.01950 0.04367 3.03467 D13 -1.27693 0.00020 0.02421 0.01256 0.03677 -1.24016 D14 3.01100 -0.00016 0.02186 0.01252 0.03439 3.04539 D15 0.85004 0.00029 0.02280 0.01937 0.04217 0.89221 D16 2.91323 0.00054 0.02647 0.01370 0.04017 2.95340 D17 0.91797 0.00018 0.02413 0.01367 0.03780 0.95577 D18 -1.24298 0.00063 0.02507 0.02051 0.04557 -1.19741 D19 -1.14511 0.00009 0.00806 -0.00926 -0.00121 -1.14631 D20 3.02554 0.00019 0.00840 -0.00866 -0.00026 3.02528 D21 0.93912 0.00012 0.00802 -0.00885 -0.00083 0.93829 D22 0.98499 0.00039 0.00924 -0.00881 0.00043 0.98543 D23 -1.12755 0.00049 0.00958 -0.00820 0.00138 -1.12617 D24 3.06922 0.00042 0.00920 -0.00839 0.00081 3.07003 D25 3.04116 -0.00055 0.00599 -0.01234 -0.00635 3.03482 D26 0.92862 -0.00045 0.00633 -0.01173 -0.00540 0.92322 D27 -1.15780 -0.00052 0.00595 -0.01192 -0.00597 -1.16377 D28 -1.03522 -0.00014 0.00138 -0.01240 -0.01102 -1.04625 D29 -3.08571 -0.00038 0.00074 -0.01223 -0.01148 -3.09719 D30 1.07450 0.00007 0.00340 -0.01079 -0.00738 1.06712 D31 -1.07333 -0.00007 0.01664 -0.04147 -0.02483 -1.09816 D32 -3.09394 -0.00037 0.01456 -0.04143 -0.02687 -3.12082 D33 1.09488 -0.00039 0.01439 -0.04336 -0.02897 1.06592 D34 1.05178 0.00008 0.01517 -0.03431 -0.01914 1.03263 D35 -0.96883 -0.00022 0.01308 -0.03427 -0.02119 -0.99003 D36 -3.06319 -0.00023 0.01292 -0.03620 -0.02328 -3.08648 D37 3.06703 0.00050 0.01746 -0.03366 -0.01620 3.05083 D38 1.04642 0.00020 0.01538 -0.03362 -0.01825 1.02817 D39 -1.04794 0.00019 0.01521 -0.03555 -0.02034 -1.06828 D40 -1.27172 0.00033 0.00277 0.01080 0.01357 -1.25814 D41 0.89298 0.00009 0.00569 0.00283 0.00852 0.90150 D42 2.94417 0.00035 0.00364 0.00943 0.01307 2.95724 D43 0.90785 -0.00013 0.00095 0.00745 0.00839 0.91624 D44 3.07255 -0.00037 0.00386 -0.00053 0.00333 3.07589 D45 -1.15945 -0.00010 0.00181 0.00608 0.00789 -1.15156 D46 2.91802 0.00029 0.00321 0.00788 0.01108 2.92910 D47 -1.20047 0.00004 0.00612 -0.00010 0.00602 -1.19444 D48 0.85072 0.00031 0.00407 0.00650 0.01058 0.86130 D49 3.08915 -0.00005 -0.00009 -0.00256 -0.00265 3.08650 D50 0.95809 -0.00010 0.00058 -0.00345 -0.00288 0.95521 D51 -1.08998 0.00008 -0.00132 0.00124 -0.00008 -1.09007 Item Value Threshold Converged? Maximum Force 0.002414 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.119139 0.001800 NO RMS Displacement 0.032104 0.001200 NO Predicted change in Energy=-9.616241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.985731 0.012167 -1.737295 2 6 0 -3.050146 0.022381 -0.649890 3 1 0 -3.533400 0.947920 -0.336871 4 1 0 -3.685503 -0.808020 -0.335775 5 6 0 -1.658430 -0.108015 -0.035684 6 6 0 -0.757693 1.001005 -0.586663 7 1 0 -1.276054 1.951136 -0.448456 8 1 0 -0.675352 0.843188 -1.664303 9 6 0 0.641155 1.135960 0.011399 10 1 0 0.582005 1.385556 1.071494 11 1 0 1.134587 1.979106 -0.474921 12 6 0 1.515718 -0.085699 -0.170692 13 1 0 1.218455 -0.924623 0.451592 14 1 0 1.552546 -0.413851 -1.208769 15 6 0 -1.746449 -0.079840 1.487794 16 1 0 -2.093737 0.891113 1.842045 17 1 0 -0.778440 -0.288689 1.939486 18 1 0 -2.451189 -0.835337 1.839466 19 8 0 -1.067959 -1.338141 -0.462617 20 1 0 -1.621678 -2.063671 -0.173431 21 8 0 2.859002 0.296453 0.217822 22 8 0 3.684652 -0.704277 0.161536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089359 0.000000 3 H 1.771091 1.090018 0.000000 4 H 1.768232 1.091747 1.762516 0.000000 5 C 2.161401 1.526803 2.172838 2.165430 0.000000 6 C 2.695535 2.493400 2.787429 3.450737 1.531284 7 H 2.888548 2.628322 2.472753 3.664845 2.134642 8 H 2.456375 2.709687 3.153011 3.681370 2.126882 9 C 4.180329 3.911913 4.193275 4.756002 2.614915 10 H 4.743863 4.244282 4.371678 5.000380 2.911382 11 H 4.737031 4.622919 4.782521 5.569623 3.514250 12 C 4.767271 4.592214 5.156508 5.253732 3.177096 13 H 4.831562 4.508995 5.168000 4.968133 3.029976 14 H 4.588768 4.656975 5.336803 5.324908 3.432204 15 C 3.456225 2.505947 2.752977 2.759634 1.526280 16 H 3.792081 2.806983 2.612189 3.188051 2.171087 17 H 4.298996 3.458653 3.781641 3.727939 2.169867 18 H 3.714461 2.700245 3.014570 2.501190 2.161863 19 O 2.669455 2.411464 3.364563 2.673697 1.429733 20 H 2.935203 2.572770 3.570864 2.421237 1.960845 21 O 6.169620 5.978802 6.449410 6.660095 4.542582 22 O 6.972293 6.822313 7.421485 7.387643 5.379865 6 7 8 9 10 6 C 0.000000 7 H 1.091123 0.000000 8 H 1.092242 1.751193 0.000000 9 C 1.527307 2.133464 2.151019 0.000000 10 H 2.166138 2.466274 3.059361 1.090687 0.000000 11 H 2.133048 2.410949 2.445572 1.091274 1.746152 12 C 2.553890 3.466964 2.809714 1.513430 2.139962 13 H 2.948080 3.911861 3.344948 2.184731 2.475132 14 H 2.779574 3.764600 2.598305 2.172869 3.062583 15 C 2.539535 2.845207 3.454699 3.059177 2.782515 16 H 2.774115 2.653045 3.782669 3.300129 2.828042 17 H 2.836401 3.311601 3.778765 2.786107 2.325364 18 H 3.482267 3.792092 4.271702 4.097613 3.836980 19 O 2.362891 3.295884 2.521187 3.044164 3.534742 20 H 3.210836 4.039031 3.401185 3.923291 4.278226 21 O 3.771481 4.503397 4.041407 2.380384 2.664510 22 O 4.816868 5.659675 4.973729 3.559760 3.849916 11 12 13 14 15 11 H 0.000000 12 C 2.121612 0.000000 13 H 3.049115 1.086000 0.000000 14 H 2.537610 1.089332 1.768984 0.000000 15 C 4.048689 3.659556 3.252389 4.273919 0.000000 16 H 4.119969 4.246580 4.025031 4.930089 1.090345 17 H 3.825171 3.123654 2.570181 3.919269 1.088433 18 H 5.112267 4.509883 3.924341 5.049681 1.091379 19 O 3.981895 2.886039 2.496891 2.877169 2.418218 20 H 4.902238 3.708859 3.123210 3.724181 2.590526 21 O 2.506954 1.449618 2.058414 2.060709 4.792140 22 O 3.756122 2.279756 2.492953 2.551071 5.625455 16 17 18 19 20 16 H 0.000000 17 H 1.769586 0.000000 18 H 1.763068 1.762645 0.000000 19 O 3.366491 2.637284 2.732347 0.000000 20 H 3.607732 2.885485 2.499729 0.957407 0.000000 21 O 5.246079 4.066632 5.666463 4.307658 5.079346 22 O 6.225686 4.822138 6.362481 4.835149 5.487923 21 22 21 O 0.000000 22 O 1.298587 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.024774 -0.195343 -1.634941 2 6 0 3.054097 -0.080840 -0.552014 3 1 0 3.528493 -0.961959 -0.119906 4 1 0 3.677652 0.783375 -0.314901 5 6 0 1.643084 0.111550 -0.001417 6 6 0 0.762377 -1.057936 -0.450290 7 1 0 1.277541 -1.983284 -0.187824 8 1 0 0.714585 -1.024785 -1.540982 9 6 0 -0.654815 -1.131038 0.114415 10 1 0 -0.629487 -1.257495 1.197449 11 1 0 -1.130944 -2.026851 -0.287704 12 6 0 -1.525017 0.057151 -0.234042 13 1 0 -1.249334 0.963274 0.297311 14 1 0 -1.528870 0.264283 -1.303494 15 6 0 1.681962 0.258184 1.517305 16 1 0 2.019207 -0.664056 1.991216 17 1 0 0.699551 0.512175 1.911060 18 1 0 2.373773 1.052649 1.802490 19 8 0 1.064710 1.281664 -0.584899 20 1 0 1.607643 2.038416 -0.363140 21 8 0 -2.879516 -0.285184 0.152653 22 8 0 -3.704533 0.698169 -0.044051 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4958376 0.7188905 0.6943881 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.9332034253 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.9181857776 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r003-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004348 -0.001579 -0.002122 Ang= -0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045444532 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000059346 -0.000049262 -0.000275683 2 6 0.000086804 0.000122153 0.000002732 3 1 -0.000077311 0.000267927 0.000085895 4 1 -0.000062932 -0.000189945 0.000100651 5 6 -0.000086113 -0.000051398 0.000203110 6 6 0.000086333 -0.000281065 -0.000428509 7 1 -0.000117633 0.000168649 0.000097333 8 1 -0.000037967 -0.000067976 -0.000315933 9 6 0.000217413 -0.000126427 0.000421558 10 1 -0.000031898 -0.000009857 0.000463645 11 1 0.000043730 0.000270317 -0.000129892 12 6 0.000405087 -0.000384656 0.000071535 13 1 -0.000042211 -0.000253202 -0.000089136 14 1 -0.000012803 -0.000235437 -0.000224272 15 6 -0.000064954 0.000131146 -0.000038480 16 1 -0.000095484 0.000220026 0.000077354 17 1 0.000399147 0.000085071 0.000097644 18 1 -0.000187622 -0.000195657 0.000109363 19 8 0.000101115 0.000279606 -0.000656923 20 1 -0.000404023 -0.000524202 0.000317833 21 8 -0.000578046 0.002086887 0.000275757 22 8 0.000518711 -0.001262701 -0.000165581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002086887 RMS 0.000385880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001309474 RMS 0.000300636 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.60D-05 DEPred=-9.62D-05 R= 4.78D-01 Trust test= 4.78D-01 RLast= 1.49D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00252 0.00272 0.00306 0.00404 0.00502 Eigenvalues --- 0.00790 0.01049 0.03259 0.03552 0.04365 Eigenvalues --- 0.04702 0.04870 0.05203 0.05359 0.05461 Eigenvalues --- 0.05491 0.05574 0.05575 0.06303 0.06567 Eigenvalues --- 0.08603 0.09056 0.11227 0.12328 0.12695 Eigenvalues --- 0.13472 0.15729 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16009 0.16312 0.16618 Eigenvalues --- 0.21845 0.22595 0.25939 0.26733 0.28456 Eigenvalues --- 0.28813 0.28935 0.30052 0.31863 0.33985 Eigenvalues --- 0.34021 0.34041 0.34066 0.34110 0.34179 Eigenvalues --- 0.34199 0.34273 0.34333 0.34406 0.34761 Eigenvalues --- 0.35270 0.37194 0.38697 0.53778 0.54959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.06592727D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52317 0.32306 0.15377 Iteration 1 RMS(Cart)= 0.01498338 RMS(Int)= 0.00008461 Iteration 2 RMS(Cart)= 0.00014697 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05859 0.00027 -0.00006 0.00073 0.00066 2.05925 R2 2.05984 0.00029 0.00008 0.00061 0.00068 2.06052 R3 2.06310 0.00021 0.00002 0.00051 0.00054 2.06364 R4 2.88524 0.00015 -0.00137 0.00226 0.00090 2.88614 R5 2.89371 0.00021 -0.00095 0.00129 0.00034 2.89405 R6 2.88425 0.00025 -0.00133 0.00225 0.00093 2.88518 R7 2.70180 0.00019 0.00106 -0.00031 0.00075 2.70255 R8 2.06192 0.00022 0.00013 0.00042 0.00055 2.06247 R9 2.06404 0.00032 0.00006 0.00065 0.00070 2.06474 R10 2.88619 0.00073 0.00043 0.00072 0.00115 2.88735 R11 2.06110 0.00045 -0.00015 0.00114 0.00099 2.06209 R12 2.06221 0.00029 -0.00003 0.00077 0.00073 2.06294 R13 2.85997 0.00022 -0.00064 0.00125 0.00061 2.86057 R14 2.05224 0.00016 -0.00078 0.00147 0.00069 2.05294 R15 2.05854 0.00028 -0.00006 0.00073 0.00067 2.05921 R16 2.73938 0.00019 0.00215 -0.00146 0.00069 2.74007 R17 2.06045 0.00025 0.00005 0.00059 0.00063 2.06109 R18 2.05684 0.00038 -0.00002 0.00086 0.00084 2.05768 R19 2.06241 0.00029 0.00002 0.00066 0.00067 2.06308 R20 1.80924 0.00073 0.00022 0.00088 0.00109 1.81033 R21 2.45397 0.00131 0.00256 -0.00070 0.00185 2.45583 A1 1.89740 -0.00001 0.00029 -0.00024 0.00005 1.89745 A2 1.89071 -0.00001 0.00046 -0.00065 -0.00020 1.89051 A3 1.92502 0.00014 0.00000 0.00055 0.00055 1.92557 A4 1.88095 0.00008 0.00017 -0.00011 0.00007 1.88102 A5 1.94026 -0.00006 -0.00061 0.00065 0.00005 1.94030 A6 1.92812 -0.00013 -0.00028 -0.00025 -0.00052 1.92760 A7 1.90665 0.00007 -0.00022 0.00032 0.00010 1.90675 A8 1.92559 0.00012 0.00004 0.00015 0.00019 1.92579 A9 1.90690 -0.00023 -0.00108 0.00142 0.00033 1.90723 A10 1.96028 -0.00037 0.00000 -0.00169 -0.00169 1.95859 A11 1.84705 0.00024 0.00161 -0.00153 0.00008 1.84713 A12 1.91533 0.00016 -0.00034 0.00136 0.00102 1.91636 A13 1.88140 -0.00032 -0.00195 -0.00017 -0.00212 1.87928 A14 1.86994 -0.00005 0.00175 0.00005 0.00180 1.87174 A15 2.05087 0.00050 0.00078 -0.00103 -0.00026 2.05062 A16 1.86148 0.00009 0.00000 0.00031 0.00031 1.86179 A17 1.88449 -0.00030 -0.00163 -0.00037 -0.00200 1.88248 A18 1.90717 0.00005 0.00096 0.00132 0.00228 1.90945 A19 1.92959 -0.00032 0.00091 -0.00103 -0.00012 1.92947 A20 1.88378 -0.00039 -0.00133 0.00035 -0.00098 1.88279 A21 1.99415 0.00110 0.00105 0.00031 0.00137 1.99552 A22 1.85548 0.00019 0.00019 -0.00012 0.00007 1.85555 A23 1.91029 -0.00029 -0.00042 0.00073 0.00031 1.91059 A24 1.88469 -0.00037 -0.00051 -0.00025 -0.00076 1.88392 A25 1.97844 0.00029 0.00056 0.00047 0.00103 1.97947 A26 1.95774 0.00024 0.00026 0.00041 0.00068 1.95841 A27 1.86548 -0.00087 -0.00239 0.00013 -0.00225 1.86323 A28 1.89926 -0.00024 0.00228 -0.00311 -0.00083 1.89844 A29 1.87939 0.00033 0.00050 0.00039 0.00089 1.88028 A30 1.87915 0.00025 -0.00145 0.00191 0.00047 1.87962 A31 1.93811 -0.00001 -0.00043 0.00034 -0.00009 1.93802 A32 1.93842 -0.00010 -0.00035 0.00000 -0.00034 1.93808 A33 1.92420 0.00006 -0.00041 0.00086 0.00045 1.92465 A34 1.89580 0.00000 0.00065 -0.00113 -0.00048 1.89532 A35 1.88187 -0.00001 0.00027 -0.00034 -0.00007 1.88179 A36 1.88361 0.00007 0.00031 0.00023 0.00054 1.88416 A37 1.89965 -0.00009 -0.00224 0.00203 -0.00021 1.89944 A38 1.95454 -0.00102 -0.00357 0.00109 -0.00247 1.95207 D1 0.96877 0.00021 0.00909 -0.00675 0.00234 0.97111 D2 3.13180 -0.00012 0.00896 -0.00855 0.00041 3.13221 D3 -1.04427 0.00001 0.00788 -0.00587 0.00201 -1.04226 D4 -1.13725 0.00017 0.00912 -0.00724 0.00188 -1.13537 D5 1.02578 -0.00016 0.00900 -0.00905 -0.00005 1.02574 D6 3.13290 -0.00003 0.00792 -0.00637 0.00155 3.13445 D7 3.05853 0.00020 0.00948 -0.00737 0.00211 3.06064 D8 -1.06163 -0.00013 0.00935 -0.00917 0.00018 -1.06144 D9 1.04549 0.00000 0.00828 -0.00649 0.00178 1.04727 D10 0.90229 -0.00003 -0.00684 -0.00598 -0.01282 0.88947 D11 -1.09534 0.00005 -0.00676 -0.00627 -0.01303 -1.10837 D12 3.03467 -0.00033 -0.01004 -0.00734 -0.01738 3.01728 D13 -1.24016 0.00002 -0.00674 -0.00525 -0.01199 -1.25216 D14 3.04539 0.00010 -0.00665 -0.00555 -0.01220 3.03319 D15 0.89221 -0.00029 -0.00994 -0.00661 -0.01655 0.87566 D16 2.95340 -0.00013 -0.00735 -0.00499 -0.01234 2.94106 D17 0.95577 -0.00005 -0.00727 -0.00529 -0.01255 0.94322 D18 -1.19741 -0.00043 -0.01055 -0.00635 -0.01690 -1.21431 D19 -1.14631 0.00000 0.00417 0.00417 0.00834 -1.13797 D20 3.02528 0.00008 0.00387 0.00537 0.00924 3.03452 D21 0.93829 0.00001 0.00397 0.00452 0.00849 0.94678 D22 0.98543 -0.00008 0.00391 0.00352 0.00743 0.99286 D23 -1.12617 0.00000 0.00361 0.00472 0.00834 -1.11784 D24 3.07003 -0.00006 0.00372 0.00387 0.00758 3.07761 D25 3.03482 0.00010 0.00570 0.00145 0.00715 3.04197 D26 0.92322 0.00018 0.00540 0.00265 0.00805 0.93127 D27 -1.16377 0.00011 0.00550 0.00180 0.00730 -1.15647 D28 -1.04625 -0.00006 0.00587 -0.00953 -0.00365 -1.04990 D29 -3.09719 -0.00015 0.00581 -0.00979 -0.00398 -3.10117 D30 1.06712 0.00005 0.00504 -0.00760 -0.00257 1.06455 D31 -1.09816 0.00022 0.01926 0.00747 0.02673 -1.07143 D32 -3.12082 0.00039 0.01930 0.00797 0.02728 -3.09354 D33 1.06592 0.00042 0.02023 0.00785 0.02808 1.09399 D34 1.03263 -0.00009 0.01589 0.00621 0.02210 1.05473 D35 -0.99003 0.00007 0.01594 0.00671 0.02265 -0.96738 D36 -3.08648 0.00011 0.01686 0.00659 0.02345 -3.06303 D37 3.05083 -0.00013 0.01551 0.00707 0.02258 3.07341 D38 1.02817 0.00004 0.01556 0.00757 0.02312 1.05130 D39 -1.06828 0.00008 0.01648 0.00745 0.02392 -1.04435 D40 -1.25814 -0.00012 -0.00524 0.00525 0.00002 -1.25813 D41 0.90150 -0.00002 -0.00152 0.00177 0.00025 0.90175 D42 2.95724 -0.00012 -0.00461 0.00441 -0.00020 2.95704 D43 0.91624 0.00006 -0.00358 0.00469 0.00111 0.91735 D44 3.07589 0.00015 0.00013 0.00121 0.00134 3.07723 D45 -1.15156 0.00005 -0.00295 0.00385 0.00089 -1.15067 D46 2.92910 -0.00007 -0.00385 0.00479 0.00094 2.93004 D47 -1.19444 0.00002 -0.00014 0.00131 0.00117 -1.19327 D48 0.86130 -0.00008 -0.00323 0.00395 0.00072 0.86202 D49 3.08650 0.00002 0.00122 -0.00225 -0.00102 3.08547 D50 0.95521 -0.00002 0.00163 -0.00310 -0.00147 0.95374 D51 -1.09007 -0.00004 -0.00055 -0.00066 -0.00121 -1.09128 Item Value Threshold Converged? Maximum Force 0.001309 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.042806 0.001800 NO RMS Displacement 0.015013 0.001200 NO Predicted change in Energy=-3.523403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.997030 0.014720 -1.735154 2 6 0 -3.056783 0.029420 -0.647183 3 1 0 -3.530527 0.960684 -0.335347 4 1 0 -3.698445 -0.794363 -0.327523 5 6 0 -1.663680 -0.111918 -0.037377 6 6 0 -0.755246 0.988670 -0.593111 7 1 0 -1.272569 1.941187 -0.465546 8 1 0 -0.665853 0.822161 -1.669257 9 6 0 0.638867 1.127285 0.016614 10 1 0 0.570231 1.362904 1.079869 11 1 0 1.127829 1.981359 -0.455824 12 6 0 1.526933 -0.083440 -0.175551 13 1 0 1.234199 -0.934499 0.432889 14 1 0 1.575193 -0.397578 -1.217856 15 6 0 -1.745638 -0.078003 1.486814 16 1 0 -2.090722 0.894913 1.838855 17 1 0 -0.775294 -0.285321 1.935259 18 1 0 -2.449704 -0.831735 1.844674 19 8 0 -1.084770 -1.348098 -0.463983 20 1 0 -1.642313 -2.068895 -0.168462 21 8 0 2.862828 0.309675 0.228555 22 8 0 3.698854 -0.683305 0.165912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089711 0.000000 3 H 1.771703 1.090380 0.000000 4 H 1.768622 1.092030 1.763080 0.000000 5 C 2.162477 1.527277 2.173564 2.165683 0.000000 6 C 2.697857 2.494024 2.787366 3.451400 1.531465 7 H 2.880442 2.621310 2.465099 3.658846 2.133433 8 H 2.467932 2.718386 3.163047 3.689175 2.128661 9 C 4.186436 3.912003 4.187539 4.756411 2.615390 10 H 4.739969 4.232744 4.356700 4.985594 2.900638 11 H 4.745400 4.621436 4.770386 5.569023 3.514176 12 C 4.786255 4.609298 5.166588 5.275707 3.193730 13 H 4.848168 4.528601 5.185029 4.992880 3.048851 14 H 4.619827 4.686491 5.356498 5.362964 3.459108 15 C 3.457695 2.506907 2.754083 2.760153 1.526769 16 H 3.790736 2.804057 2.608547 3.183021 2.171710 17 H 4.300938 3.460240 3.781467 3.731504 2.170390 18 H 3.719036 2.705455 3.022158 2.505832 2.162889 19 O 2.670184 2.412458 3.365821 2.675171 1.430129 20 H 2.937896 2.575427 3.573731 2.424337 1.961478 21 O 6.187171 5.990597 6.451108 6.676708 4.553871 22 O 6.995438 6.841618 7.430876 7.414570 5.396720 6 7 8 9 10 6 C 0.000000 7 H 1.091414 0.000000 8 H 1.092614 1.751926 0.000000 9 C 1.527918 2.132722 2.153499 0.000000 10 H 2.166980 2.473586 3.062352 1.091209 0.000000 11 H 2.133132 2.400754 2.456310 1.091661 1.746927 12 C 2.555801 3.467048 2.803494 1.513751 2.140857 13 H 2.951127 3.919266 3.333927 2.186014 2.477398 14 H 2.782613 3.761056 2.591102 2.173898 3.064113 15 C 2.538652 2.848268 3.454998 3.049602 2.757729 16 H 2.776103 2.659761 3.787136 3.290170 2.806376 17 H 2.831274 3.311870 3.772404 2.770651 2.293202 18 H 3.482508 3.796296 4.273782 4.088867 3.810693 19 O 2.363418 3.294642 2.517578 3.054410 3.531578 20 H 3.211840 4.038035 3.400598 3.931107 4.269769 21 O 3.771821 4.499457 4.039297 2.378950 2.662711 22 O 4.817741 5.657009 4.968395 3.558658 3.848451 11 12 13 14 15 11 H 0.000000 12 C 2.121610 0.000000 13 H 3.050140 1.086368 0.000000 14 H 2.537748 1.089685 1.769045 0.000000 15 C 4.033810 3.670586 3.274717 4.294797 0.000000 16 H 4.099389 4.254695 4.047047 4.944992 1.090680 17 H 3.804864 3.129940 2.591643 3.934403 1.088876 18 H 5.099464 4.522709 3.946498 5.076158 1.091735 19 O 3.997618 2.916084 2.520529 2.923562 2.419813 20 H 4.915366 3.739813 3.150048 3.774503 2.591189 21 O 2.504619 1.449985 2.059649 2.061630 4.792856 22 O 3.754618 2.278965 2.491766 2.550764 5.635039 16 17 18 19 20 16 H 0.000000 17 H 1.769914 0.000000 18 H 1.763581 1.763639 0.000000 19 O 3.368398 2.642279 2.731222 0.000000 20 H 3.607569 2.891107 2.497030 0.957985 0.000000 21 O 5.241491 4.062363 5.669009 4.337206 5.109943 22 O 6.229664 4.827731 6.375347 4.870501 5.528086 21 22 21 O 0.000000 22 O 1.299567 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.038007 -0.196595 -1.629751 2 6 0 3.061362 -0.092734 -0.545253 3 1 0 3.522861 -0.983614 -0.118312 4 1 0 3.693370 0.762195 -0.295868 5 6 0 1.648906 0.111366 -0.001296 6 6 0 0.757696 -1.044931 -0.464015 7 1 0 1.268869 -1.976898 -0.216381 8 1 0 0.704577 -0.996656 -1.554269 9 6 0 -0.656237 -1.119133 0.110285 10 1 0 -0.623550 -1.237551 1.194557 11 1 0 -1.130579 -2.020493 -0.282492 12 6 0 -1.535354 0.061753 -0.241997 13 1 0 -1.261679 0.974525 0.279676 14 1 0 -1.548244 0.260542 -1.313319 15 6 0 1.679850 0.243625 1.519419 16 1 0 2.011349 -0.684540 1.986540 17 1 0 0.695418 0.496589 1.910001 18 1 0 2.372835 1.033196 1.816462 19 8 0 1.086646 1.292660 -0.578944 20 1 0 1.635216 2.042422 -0.345144 21 8 0 -2.884660 -0.287693 0.157650 22 8 0 -3.716459 0.690934 -0.040526 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5056939 0.7148081 0.6911938 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4375143481 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4225207721 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r003-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003175 0.000347 0.000694 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045477117 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002824 -0.000029925 -0.000044438 2 6 0.000080743 -0.000019388 0.000049173 3 1 0.000043224 0.000048223 0.000024164 4 1 0.000012761 -0.000052460 0.000017995 5 6 0.000030754 -0.000075840 0.000118234 6 6 0.000065300 0.000054658 -0.000046214 7 1 -0.000009357 0.000062261 0.000007886 8 1 -0.000031870 -0.000031369 -0.000024922 9 6 0.000090797 0.000005658 -0.000001862 10 1 0.000063870 0.000010337 -0.000016496 11 1 0.000011344 0.000036760 -0.000029131 12 6 0.000038414 -0.000024929 0.000212598 13 1 -0.000134586 -0.000075321 -0.000047001 14 1 -0.000002334 -0.000021249 -0.000095102 15 6 -0.000086470 -0.000096569 -0.000063113 16 1 -0.000012771 0.000048521 -0.000026636 17 1 0.000012948 -0.000048435 0.000004654 18 1 -0.000055884 -0.000026004 -0.000002378 19 8 0.000004750 0.000192639 -0.000171726 20 1 -0.000046765 -0.000092455 0.000166444 21 8 -0.000382792 0.000620968 0.000009867 22 8 0.000310748 -0.000486083 -0.000041997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620968 RMS 0.000132403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573248 RMS 0.000080795 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.26D-05 DEPred=-3.52D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 8.4853D-01 2.6695D-01 Trust test= 9.25D-01 RLast= 8.90D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00260 0.00275 0.00328 0.00405 0.00520 Eigenvalues --- 0.00787 0.00979 0.03264 0.03620 0.04477 Eigenvalues --- 0.04701 0.04901 0.05199 0.05386 0.05474 Eigenvalues --- 0.05491 0.05569 0.05575 0.06382 0.06698 Eigenvalues --- 0.08632 0.09050 0.11270 0.12405 0.12676 Eigenvalues --- 0.13493 0.15880 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16165 0.16399 0.16645 Eigenvalues --- 0.21798 0.22646 0.25288 0.26875 0.28658 Eigenvalues --- 0.28824 0.29342 0.30316 0.32351 0.33686 Eigenvalues --- 0.33991 0.34024 0.34043 0.34067 0.34149 Eigenvalues --- 0.34191 0.34238 0.34292 0.34353 0.34518 Eigenvalues --- 0.35209 0.37542 0.39537 0.53423 0.56461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.51822723D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84949 0.09017 0.03077 0.02957 Iteration 1 RMS(Cart)= 0.00294057 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00004 -0.00010 0.00034 0.00024 2.05949 R2 2.06052 0.00003 -0.00008 0.00027 0.00019 2.06071 R3 2.06364 0.00004 -0.00007 0.00026 0.00019 2.06383 R4 2.88614 -0.00015 -0.00032 0.00010 -0.00022 2.88592 R5 2.89405 0.00015 -0.00023 0.00082 0.00059 2.89464 R6 2.88518 -0.00008 -0.00033 0.00032 -0.00001 2.88516 R7 2.70255 -0.00010 0.00006 -0.00024 -0.00018 2.70238 R8 2.06247 0.00006 -0.00006 0.00030 0.00024 2.06272 R9 2.06474 0.00003 -0.00009 0.00028 0.00020 2.06494 R10 2.88735 0.00000 -0.00015 0.00037 0.00022 2.88757 R11 2.06209 -0.00002 -0.00016 0.00030 0.00015 2.06223 R12 2.06294 0.00005 -0.00010 0.00035 0.00025 2.06319 R13 2.86057 -0.00012 -0.00020 0.00001 -0.00019 2.86039 R14 2.05294 0.00007 -0.00020 0.00052 0.00033 2.05327 R15 2.05921 0.00010 -0.00010 0.00047 0.00037 2.05958 R16 2.74007 -0.00004 0.00023 -0.00034 -0.00011 2.73996 R17 2.06109 0.00004 -0.00008 0.00029 0.00021 2.06130 R18 2.05768 0.00002 -0.00011 0.00033 0.00021 2.05789 R19 2.06308 0.00005 -0.00009 0.00035 0.00026 2.06334 R20 1.81033 0.00015 -0.00012 0.00054 0.00043 1.81075 R21 2.45583 0.00057 0.00013 0.00086 0.00099 2.45682 A1 1.89745 0.00003 0.00004 0.00018 0.00022 1.89767 A2 1.89051 0.00000 0.00010 -0.00018 -0.00009 1.89043 A3 1.92557 0.00002 -0.00008 0.00032 0.00024 1.92581 A4 1.88102 0.00006 0.00002 0.00034 0.00035 1.88137 A5 1.94030 -0.00007 -0.00009 -0.00026 -0.00035 1.93996 A6 1.92760 -0.00005 0.00003 -0.00039 -0.00037 1.92723 A7 1.90675 -0.00002 -0.00002 -0.00004 -0.00006 1.90670 A8 1.92579 -0.00010 0.00001 -0.00066 -0.00065 1.92514 A9 1.90723 0.00003 -0.00015 -0.00010 -0.00025 1.90698 A10 1.95859 0.00015 0.00022 0.00062 0.00084 1.95943 A11 1.84713 -0.00004 0.00014 -0.00012 0.00002 1.84715 A12 1.91636 -0.00002 -0.00021 0.00030 0.00010 1.91646 A13 1.87928 0.00005 0.00009 0.00020 0.00029 1.87957 A14 1.87174 -0.00006 -0.00002 -0.00049 -0.00051 1.87123 A15 2.05062 -0.00001 0.00002 -0.00007 -0.00005 2.05057 A16 1.86179 0.00000 -0.00001 0.00010 0.00009 1.86188 A17 1.88248 -0.00001 0.00011 -0.00019 -0.00007 1.88241 A18 1.90945 0.00003 -0.00020 0.00047 0.00027 1.90972 A19 1.92947 0.00010 0.00015 0.00010 0.00024 1.92971 A20 1.88279 0.00005 -0.00001 0.00020 0.00019 1.88299 A21 1.99552 -0.00019 -0.00016 -0.00031 -0.00047 1.99505 A22 1.85555 -0.00004 0.00005 -0.00006 -0.00001 1.85554 A23 1.91059 0.00001 -0.00011 -0.00018 -0.00028 1.91031 A24 1.88392 0.00008 0.00009 0.00028 0.00037 1.88429 A25 1.97947 -0.00003 -0.00007 0.00006 -0.00001 1.97946 A26 1.95841 0.00001 -0.00005 -0.00008 -0.00013 1.95828 A27 1.86323 -0.00011 -0.00006 -0.00057 -0.00063 1.86260 A28 1.89844 -0.00002 0.00046 -0.00106 -0.00061 1.89783 A29 1.88028 0.00012 -0.00005 0.00132 0.00127 1.88155 A30 1.87962 0.00003 -0.00026 0.00045 0.00018 1.87980 A31 1.93802 -0.00005 -0.00005 -0.00023 -0.00028 1.93774 A32 1.93808 0.00001 -0.00001 0.00007 0.00006 1.93814 A33 1.92465 -0.00002 -0.00013 0.00005 -0.00008 1.92458 A34 1.89532 0.00004 0.00016 0.00002 0.00018 1.89550 A35 1.88179 0.00003 0.00005 -0.00004 0.00001 1.88180 A36 1.88416 0.00001 -0.00002 0.00014 0.00012 1.88427 A37 1.89944 -0.00007 -0.00032 0.00003 -0.00029 1.89915 A38 1.95207 -0.00019 -0.00023 -0.00069 -0.00092 1.95115 D1 0.97111 -0.00004 0.00090 0.00097 0.00187 0.97298 D2 3.13221 0.00007 0.00117 0.00128 0.00246 3.13467 D3 -1.04226 0.00000 0.00083 0.00119 0.00201 -1.04025 D4 -1.13537 -0.00004 0.00096 0.00070 0.00166 -1.13370 D5 1.02574 0.00006 0.00124 0.00101 0.00225 1.02798 D6 3.13445 0.00000 0.00089 0.00091 0.00181 3.13625 D7 3.06064 -0.00004 0.00098 0.00070 0.00168 3.06232 D8 -1.06144 0.00006 0.00126 0.00101 0.00227 -1.05917 D9 1.04727 0.00000 0.00091 0.00092 0.00183 1.04910 D10 0.88947 -0.00002 0.00181 -0.00273 -0.00091 0.88856 D11 -1.10837 -0.00001 0.00179 -0.00270 -0.00091 -1.10928 D12 3.01728 0.00000 0.00205 -0.00287 -0.00081 3.01647 D13 -1.25216 0.00003 0.00166 -0.00228 -0.00062 -1.25277 D14 3.03319 0.00003 0.00164 -0.00225 -0.00061 3.03257 D15 0.87566 0.00005 0.00190 -0.00242 -0.00052 0.87514 D16 2.94106 -0.00001 0.00170 -0.00292 -0.00122 2.93985 D17 0.94322 -0.00001 0.00168 -0.00289 -0.00121 0.94201 D18 -1.21431 0.00001 0.00194 -0.00306 -0.00112 -1.21543 D19 -1.13797 -0.00002 -0.00049 -0.00302 -0.00351 -1.14148 D20 3.03452 -0.00003 -0.00066 -0.00293 -0.00359 3.03093 D21 0.94678 -0.00003 -0.00054 -0.00319 -0.00373 0.94305 D22 0.99286 -0.00001 -0.00035 -0.00311 -0.00346 0.98940 D23 -1.11784 -0.00003 -0.00052 -0.00302 -0.00354 -1.12138 D24 3.07761 -0.00003 -0.00040 -0.00328 -0.00368 3.07393 D25 3.04197 0.00002 -0.00018 -0.00267 -0.00285 3.03911 D26 0.93127 0.00000 -0.00034 -0.00259 -0.00293 0.92834 D27 -1.15647 0.00000 -0.00023 -0.00284 -0.00307 -1.15954 D28 -1.04990 -0.00004 0.00133 -0.00766 -0.00632 -1.05622 D29 -3.10117 -0.00001 0.00136 -0.00750 -0.00615 -3.10732 D30 1.06455 -0.00016 0.00112 -0.00834 -0.00722 1.05733 D31 -1.07143 -0.00003 -0.00110 -0.00207 -0.00316 -1.07459 D32 -3.09354 -0.00006 -0.00124 -0.00216 -0.00339 -3.09694 D33 1.09399 -0.00008 -0.00124 -0.00246 -0.00370 1.09029 D34 1.05473 0.00002 -0.00087 -0.00201 -0.00288 1.05185 D35 -0.96738 -0.00001 -0.00101 -0.00210 -0.00311 -0.97049 D36 -3.06303 -0.00003 -0.00102 -0.00240 -0.00342 -3.06645 D37 3.07341 0.00003 -0.00092 -0.00174 -0.00267 3.07074 D38 1.05130 0.00000 -0.00106 -0.00183 -0.00290 1.04840 D39 -1.04435 -0.00002 -0.00107 -0.00214 -0.00320 -1.04756 D40 -1.25813 0.00005 -0.00058 0.00418 0.00360 -1.25453 D41 0.90175 0.00001 -0.00006 0.00274 0.00268 0.90443 D42 2.95704 -0.00002 -0.00045 0.00289 0.00244 2.95948 D43 0.91735 0.00005 -0.00059 0.00394 0.00335 0.92070 D44 3.07723 0.00000 -0.00007 0.00250 0.00243 3.07966 D45 -1.15067 -0.00002 -0.00045 0.00265 0.00219 -1.14847 D46 2.93004 0.00005 -0.00053 0.00392 0.00339 2.93343 D47 -1.19327 0.00001 -0.00001 0.00248 0.00247 -1.19080 D48 0.86202 -0.00001 -0.00040 0.00263 0.00223 0.86425 D49 3.08547 -0.00001 0.00031 -0.00117 -0.00086 3.08461 D50 0.95374 0.00002 0.00044 -0.00165 -0.00121 0.95253 D51 -1.09128 -0.00004 0.00007 -0.00133 -0.00126 -1.09254 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.011135 0.001800 NO RMS Displacement 0.002942 0.001200 NO Predicted change in Energy=-2.711116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.998815 0.014199 -1.734324 2 6 0 -3.056747 0.029608 -0.646138 3 1 0 -3.529536 0.961322 -0.333835 4 1 0 -3.697943 -0.794067 -0.324926 5 6 0 -1.662927 -0.111811 -0.038285 6 6 0 -0.755505 0.989970 -0.594170 7 1 0 -1.273295 1.942289 -0.465921 8 1 0 -0.666999 0.823600 -1.670516 9 6 0 0.639035 1.129219 0.014734 10 1 0 0.571210 1.367362 1.077558 11 1 0 1.128614 1.981845 -0.459983 12 6 0 1.525508 -0.082982 -0.174671 13 1 0 1.229894 -0.933362 0.433637 14 1 0 1.574902 -0.398274 -1.216781 15 6 0 -1.744049 -0.080257 1.485996 16 1 0 -2.086228 0.893239 1.839609 17 1 0 -0.774030 -0.291213 1.933723 18 1 0 -2.450370 -0.832545 1.842869 19 8 0 -1.084324 -1.347218 -0.467227 20 1 0 -1.638589 -2.068812 -0.166799 21 8 0 2.861049 0.309450 0.231049 22 8 0 3.695503 -0.685739 0.171668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089836 0.000000 3 H 1.772026 1.090483 0.000000 4 H 1.768751 1.092131 1.763471 0.000000 5 C 2.162643 1.527161 2.173291 2.165393 0.000000 6 C 2.698985 2.494136 2.786367 3.451554 1.531779 7 H 2.881631 2.621360 2.463811 3.658749 2.134014 8 H 2.469123 2.718579 3.162246 3.689727 2.128626 9 C 4.187651 3.912122 4.186486 4.756445 2.615721 10 H 4.741604 4.233531 4.355802 4.986422 2.902486 11 H 4.746709 4.622027 4.770297 5.569523 3.514815 12 C 4.786592 4.607822 5.164240 5.273771 3.191481 13 H 4.845607 4.524216 5.179867 4.987826 3.044023 14 H 4.621349 4.686245 5.355687 5.362365 3.457521 15 C 3.457429 2.506241 2.754021 2.758018 1.526763 16 H 3.791902 2.804765 2.609910 3.182741 2.171588 17 H 4.300873 3.459683 3.781993 3.728756 2.170515 18 H 3.716730 2.702991 3.020033 2.501450 2.162929 19 O 2.669132 2.412077 3.365444 2.675301 1.430036 20 H 2.940457 2.577656 3.575653 2.427122 1.961367 21 O 6.187719 5.988997 6.448535 6.674372 4.551524 22 O 6.995471 6.839110 7.427620 7.410897 5.393167 6 7 8 9 10 6 C 0.000000 7 H 1.091543 0.000000 8 H 1.092718 1.752173 0.000000 9 C 1.528036 2.132866 2.153878 0.000000 10 H 2.167319 2.472866 3.062800 1.091287 0.000000 11 H 2.133478 2.402242 2.455839 1.091794 1.747089 12 C 2.555431 3.466966 2.804734 1.513651 2.140621 13 H 2.949137 3.917210 3.333554 2.186055 2.478272 14 H 2.783103 3.762214 2.593255 2.173870 3.064124 15 C 2.539625 2.849962 3.455512 3.050661 2.760950 16 H 2.775511 2.660232 3.786824 3.288299 2.804905 17 H 2.834081 3.316035 3.774228 2.774329 2.300774 18 H 3.483287 3.796804 4.274004 4.090846 3.815133 19 O 2.363616 3.294931 2.516846 3.055321 3.534982 20 H 3.212263 4.038793 3.401647 3.930385 4.270706 21 O 3.771414 4.499415 4.040721 2.378269 2.660661 22 O 4.817259 5.657032 4.970229 3.558188 3.846696 11 12 13 14 15 11 H 0.000000 12 C 2.121895 0.000000 13 H 3.050778 1.086542 0.000000 14 H 2.537101 1.089882 1.768963 0.000000 15 C 4.036247 3.667128 3.267964 4.292036 0.000000 16 H 4.099804 4.249114 4.038551 4.940992 1.090790 17 H 3.810075 3.126749 2.584246 3.931236 1.088990 18 H 5.102259 4.521053 3.942137 5.074728 1.091873 19 O 3.997475 2.914636 2.517626 2.921268 2.419816 20 H 4.914386 3.735652 3.142923 3.770900 2.587895 21 O 2.505147 1.449925 2.060653 2.061858 4.788914 22 O 3.755517 2.278628 2.491821 2.550956 5.628747 16 17 18 19 20 16 H 0.000000 17 H 1.770211 0.000000 18 H 1.763787 1.763919 0.000000 19 O 3.368227 2.641210 2.732676 0.000000 20 H 3.605524 2.884356 2.495217 0.958210 0.000000 21 O 5.234867 4.058781 5.666860 4.335678 5.105013 22 O 6.221223 4.820500 6.370732 4.867493 5.520869 21 22 21 O 0.000000 22 O 1.300093 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.040832 -0.203472 -1.625606 2 6 0 3.061401 -0.094865 -0.541390 3 1 0 3.521774 -0.983881 -0.109118 4 1 0 3.692469 0.761523 -0.294204 5 6 0 1.647779 0.111465 -0.001648 6 6 0 0.758259 -1.048551 -0.459321 7 1 0 1.269887 -1.978867 -0.205915 8 1 0 0.706961 -1.005904 -1.550001 9 6 0 -0.656548 -1.120949 0.113369 10 1 0 -0.625566 -1.236490 1.198080 11 1 0 -1.130872 -2.023201 -0.277750 12 6 0 -1.534147 0.059728 -0.242946 13 1 0 -1.258258 0.974484 0.274433 14 1 0 -1.547301 0.254317 -1.315235 15 6 0 1.676547 0.253692 1.518204 16 1 0 2.004908 -0.672447 1.991775 17 1 0 0.692073 0.511900 1.905552 18 1 0 2.371370 1.043369 1.811149 19 8 0 1.086116 1.288682 -0.587905 20 1 0 1.630862 2.041082 -0.352719 21 8 0 -2.883413 -0.287181 0.158821 22 8 0 -3.713813 0.692808 -0.041922 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5025809 0.7155169 0.6917370 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4779178708 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4629162349 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r003-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002602 0.000157 -0.000015 Ang= 0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045480089 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005538 -0.000000816 0.000042954 2 6 -0.000017856 0.000002825 -0.000016069 3 1 0.000022910 -0.000024318 -0.000009792 4 1 0.000027868 0.000017834 -0.000020242 5 6 0.000017018 0.000017811 0.000060887 6 6 -0.000000618 0.000028941 0.000037778 7 1 0.000008975 -0.000031148 -0.000012968 8 1 -0.000007344 -0.000007384 0.000048896 9 6 -0.000030969 0.000002605 -0.000029657 10 1 0.000007630 -0.000016501 -0.000040746 11 1 -0.000029514 -0.000039425 0.000010030 12 6 0.000021392 0.000043246 0.000066932 13 1 0.000003637 0.000053151 -0.000039824 14 1 0.000017111 0.000025372 0.000020265 15 6 -0.000004663 -0.000011853 -0.000024045 16 1 0.000007973 -0.000033715 -0.000018941 17 1 -0.000028432 0.000014865 -0.000011210 18 1 0.000015973 0.000027318 -0.000020698 19 8 -0.000091149 -0.000031138 -0.000079573 20 1 0.000080321 0.000060356 0.000061008 21 8 -0.000164050 0.000003958 -0.000038099 22 8 0.000138248 -0.000101985 0.000013112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164050 RMS 0.000043830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165805 RMS 0.000031759 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.97D-06 DEPred=-2.71D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 8.4853D-01 6.3658D-02 Trust test= 1.10D+00 RLast= 2.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00255 0.00271 0.00315 0.00395 0.00492 Eigenvalues --- 0.00692 0.00805 0.03265 0.03597 0.04461 Eigenvalues --- 0.04699 0.04890 0.05210 0.05401 0.05478 Eigenvalues --- 0.05494 0.05565 0.05576 0.06413 0.06786 Eigenvalues --- 0.08634 0.09040 0.11274 0.12408 0.12725 Eigenvalues --- 0.13482 0.15896 0.15981 0.16000 0.16000 Eigenvalues --- 0.16007 0.16015 0.16116 0.16444 0.16861 Eigenvalues --- 0.22647 0.22742 0.26689 0.27816 0.28751 Eigenvalues --- 0.29006 0.29343 0.30853 0.32238 0.33986 Eigenvalues --- 0.34023 0.34042 0.34066 0.34134 0.34187 Eigenvalues --- 0.34236 0.34286 0.34329 0.34486 0.34868 Eigenvalues --- 0.37151 0.37644 0.39274 0.53050 0.55322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.92332392D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28091 -0.22743 -0.01205 -0.03474 -0.00669 Iteration 1 RMS(Cart)= 0.00239212 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 -0.00004 0.00011 -0.00014 -0.00003 2.05947 R2 2.06071 -0.00003 0.00009 -0.00011 -0.00002 2.06070 R3 2.06383 -0.00004 0.00009 -0.00012 -0.00004 2.06379 R4 2.88592 -0.00003 0.00010 -0.00019 -0.00010 2.88582 R5 2.89464 -0.00006 0.00023 -0.00016 0.00007 2.89471 R6 2.88516 -0.00007 0.00015 -0.00032 -0.00018 2.88499 R7 2.70238 -0.00002 -0.00008 -0.00017 -0.00024 2.70213 R8 2.06272 -0.00003 0.00009 -0.00011 -0.00001 2.06270 R9 2.06494 -0.00005 0.00009 -0.00016 -0.00007 2.06487 R10 2.88757 -0.00005 0.00007 -0.00012 -0.00005 2.88752 R11 2.06223 -0.00004 0.00012 -0.00014 -0.00002 2.06221 R12 2.06319 -0.00005 0.00012 -0.00016 -0.00004 2.06315 R13 2.86039 -0.00001 0.00002 -0.00006 -0.00004 2.86035 R14 2.05327 -0.00007 0.00020 -0.00023 -0.00003 2.05324 R15 2.05958 -0.00003 0.00015 -0.00006 0.00009 2.05967 R16 2.73996 -0.00006 -0.00014 -0.00031 -0.00045 2.73951 R17 2.06130 -0.00004 0.00010 -0.00013 -0.00004 2.06126 R18 2.05789 -0.00003 0.00012 -0.00009 0.00002 2.05791 R19 2.06334 -0.00004 0.00011 -0.00011 0.00001 2.06335 R20 1.81075 -0.00007 0.00017 -0.00014 0.00003 1.81079 R21 2.45682 0.00017 0.00022 0.00036 0.00057 2.45739 A1 1.89767 0.00001 0.00004 0.00006 0.00010 1.89777 A2 1.89043 0.00000 -0.00007 -0.00006 -0.00013 1.89030 A3 1.92581 -0.00001 0.00010 -0.00009 0.00001 1.92582 A4 1.88137 0.00001 0.00009 0.00022 0.00031 1.88169 A5 1.93996 -0.00001 -0.00005 -0.00008 -0.00013 1.93983 A6 1.92723 0.00000 -0.00012 -0.00005 -0.00017 1.92706 A7 1.90670 0.00001 0.00003 0.00001 0.00003 1.90673 A8 1.92514 0.00000 -0.00015 -0.00009 -0.00025 1.92489 A9 1.90698 0.00000 0.00007 -0.00019 -0.00013 1.90686 A10 1.95943 0.00000 0.00012 0.00004 0.00017 1.95959 A11 1.84715 -0.00001 -0.00017 0.00009 -0.00008 1.84707 A12 1.91646 0.00001 0.00010 0.00015 0.00025 1.91671 A13 1.87957 0.00001 0.00015 0.00001 0.00016 1.87972 A14 1.87123 0.00000 -0.00018 -0.00020 -0.00038 1.87085 A15 2.05057 -0.00005 -0.00017 -0.00007 -0.00024 2.05033 A16 1.86188 -0.00001 0.00007 0.00003 0.00010 1.86197 A17 1.88241 0.00003 0.00003 0.00018 0.00020 1.88261 A18 1.90972 0.00001 0.00013 0.00006 0.00019 1.90991 A19 1.92971 0.00000 -0.00001 -0.00014 -0.00014 1.92957 A20 1.88299 0.00001 0.00012 0.00004 0.00016 1.88315 A21 1.99505 -0.00002 -0.00021 0.00016 -0.00005 1.99500 A22 1.85554 0.00000 0.00001 0.00005 0.00007 1.85561 A23 1.91031 0.00000 -0.00003 -0.00018 -0.00021 1.91010 A24 1.88429 0.00001 0.00013 0.00006 0.00020 1.88449 A25 1.97946 -0.00003 0.00002 -0.00019 -0.00017 1.97929 A26 1.95828 -0.00002 -0.00001 -0.00009 -0.00010 1.95818 A27 1.86260 0.00009 -0.00015 0.00045 0.00030 1.86290 A28 1.89783 0.00002 -0.00038 -0.00010 -0.00048 1.89735 A29 1.88155 -0.00003 0.00038 0.00008 0.00045 1.88200 A30 1.87980 -0.00003 0.00020 -0.00012 0.00007 1.87987 A31 1.93774 -0.00001 -0.00005 -0.00015 -0.00020 1.93754 A32 1.93814 0.00001 0.00002 0.00010 0.00012 1.93826 A33 1.92458 -0.00001 0.00003 -0.00008 -0.00005 1.92452 A34 1.89550 0.00000 -0.00003 0.00001 -0.00002 1.89548 A35 1.88180 0.00001 -0.00002 -0.00003 -0.00005 1.88175 A36 1.88427 0.00001 0.00005 0.00015 0.00020 1.88448 A37 1.89915 -0.00003 0.00005 -0.00021 -0.00015 1.89900 A38 1.95115 0.00011 -0.00018 0.00049 0.00031 1.95146 D1 0.97298 0.00000 -0.00007 -0.00055 -0.00062 0.97236 D2 3.13467 0.00000 0.00000 -0.00055 -0.00056 3.13411 D3 -1.04025 0.00000 0.00007 -0.00055 -0.00048 -1.04073 D4 -1.13370 0.00000 -0.00016 -0.00051 -0.00067 -1.13438 D5 1.02798 0.00000 -0.00009 -0.00052 -0.00061 1.02738 D6 3.13625 0.00001 -0.00002 -0.00051 -0.00053 3.13572 D7 3.06232 -0.00001 -0.00017 -0.00071 -0.00088 3.06145 D8 -1.05917 -0.00001 -0.00010 -0.00071 -0.00081 -1.05998 D9 1.04910 0.00000 -0.00002 -0.00071 -0.00073 1.04836 D10 0.88856 0.00000 0.00015 -0.00098 -0.00083 0.88772 D11 -1.10928 0.00000 0.00008 -0.00092 -0.00084 -1.11012 D12 3.01647 0.00002 0.00018 -0.00079 -0.00061 3.01587 D13 -1.25277 0.00000 0.00024 -0.00089 -0.00065 -1.25343 D14 3.03257 0.00000 0.00018 -0.00083 -0.00066 3.03192 D15 0.87514 0.00001 0.00027 -0.00070 -0.00043 0.87472 D16 2.93985 0.00000 0.00015 -0.00116 -0.00101 2.93884 D17 0.94201 0.00000 0.00009 -0.00110 -0.00101 0.94099 D18 -1.21543 0.00001 0.00018 -0.00096 -0.00078 -1.21621 D19 -1.14148 0.00000 -0.00075 0.00036 -0.00038 -1.14186 D20 3.03093 0.00000 -0.00069 0.00038 -0.00030 3.03063 D21 0.94305 -0.00001 -0.00078 0.00018 -0.00060 0.94245 D22 0.98940 0.00001 -0.00074 0.00033 -0.00040 0.98900 D23 -1.12138 0.00001 -0.00068 0.00035 -0.00032 -1.12170 D24 3.07393 0.00000 -0.00077 0.00015 -0.00062 3.07331 D25 3.03911 0.00000 -0.00080 0.00057 -0.00023 3.03889 D26 0.92834 0.00000 -0.00074 0.00059 -0.00015 0.92819 D27 -1.15954 0.00000 -0.00084 0.00038 -0.00045 -1.15999 D28 -1.05622 -0.00005 -0.00246 -0.00694 -0.00940 -1.06562 D29 -3.10732 -0.00005 -0.00243 -0.00690 -0.00933 -3.11665 D30 1.05733 -0.00005 -0.00254 -0.00709 -0.00963 1.04770 D31 -1.07459 0.00000 -0.00081 0.00106 0.00025 -1.07435 D32 -3.09694 -0.00001 -0.00089 0.00104 0.00015 -3.09678 D33 1.09029 -0.00002 -0.00102 0.00084 -0.00018 1.09011 D34 1.05185 0.00000 -0.00071 0.00117 0.00045 1.05231 D35 -0.97049 0.00000 -0.00079 0.00115 0.00036 -0.97013 D36 -3.06645 -0.00001 -0.00092 0.00094 0.00002 -3.06642 D37 3.07074 0.00002 -0.00055 0.00133 0.00078 3.07152 D38 1.04840 0.00001 -0.00063 0.00131 0.00068 1.04909 D39 -1.04756 0.00000 -0.00076 0.00110 0.00035 -1.04721 D40 -1.25453 0.00002 0.00152 0.00301 0.00453 -1.25000 D41 0.90443 0.00001 0.00101 0.00265 0.00366 0.90809 D42 2.95948 0.00001 0.00115 0.00273 0.00388 2.96336 D43 0.92070 0.00001 0.00133 0.00281 0.00414 0.92484 D44 3.07966 0.00000 0.00082 0.00245 0.00327 3.08293 D45 -1.14847 0.00000 0.00096 0.00253 0.00348 -1.14499 D46 2.93343 0.00002 0.00140 0.00281 0.00421 2.93764 D47 -1.19080 0.00000 0.00089 0.00246 0.00335 -1.18745 D48 0.86425 0.00001 0.00103 0.00254 0.00356 0.86781 D49 3.08461 -0.00001 -0.00041 -0.00087 -0.00127 3.08334 D50 0.95253 -0.00001 -0.00055 -0.00094 -0.00149 0.95105 D51 -1.09254 0.00000 -0.00040 -0.00080 -0.00119 -1.09373 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.010652 0.001800 NO RMS Displacement 0.002393 0.001200 NO Predicted change in Energy=-1.042173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.999940 0.015549 -1.733770 2 6 0 -3.057079 0.029902 -0.645541 3 1 0 -3.529836 0.961169 -0.331897 4 1 0 -3.697562 -0.794473 -0.324767 5 6 0 -1.662825 -0.111659 -0.038847 6 6 0 -0.755845 0.990403 -0.594999 7 1 0 -1.273803 1.942633 -0.466834 8 1 0 -0.667697 0.823631 -1.671276 9 6 0 0.638761 1.129708 0.013675 10 1 0 0.570938 1.367463 1.076574 11 1 0 1.128254 1.982490 -0.460798 12 6 0 1.525166 -0.082497 -0.175845 13 1 0 1.226818 -0.934184 0.429267 14 1 0 1.577221 -0.395535 -1.218556 15 6 0 -1.743144 -0.080755 1.485396 16 1 0 -2.084866 0.892737 1.839401 17 1 0 -0.772980 -0.292099 1.932651 18 1 0 -2.449677 -0.832862 1.842239 19 8 0 -1.084604 -1.346699 -0.468928 20 1 0 -1.634199 -2.068796 -0.161162 21 8 0 2.859633 0.307883 0.234508 22 8 0 3.693626 -0.688186 0.176775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089822 0.000000 3 H 1.772071 1.090473 0.000000 4 H 1.768644 1.092112 1.763650 0.000000 5 C 2.162597 1.527109 2.173148 2.165212 0.000000 6 C 2.698723 2.494152 2.786594 3.451450 1.531816 7 H 2.880681 2.621173 2.463974 3.658762 2.134158 8 H 2.469061 2.718692 3.163020 3.689367 2.128350 9 C 4.187488 3.911952 4.186290 4.756124 2.615540 10 H 4.740978 4.232878 4.354907 4.985761 2.902010 11 H 4.746714 4.622092 4.770484 5.569428 3.514772 12 C 4.786787 4.607626 5.163975 5.273137 3.191066 13 H 4.842128 4.520668 5.176629 4.983734 3.040676 14 H 4.624375 4.688931 5.358064 5.364825 3.459797 15 C 3.457143 2.505905 2.753257 2.757868 1.526670 16 H 3.791354 2.804392 2.609052 3.182937 2.171346 17 H 4.300772 3.459460 3.781417 3.728471 2.170526 18 H 3.716239 2.702286 3.018635 2.500922 2.162811 19 O 2.669093 2.411821 3.365144 2.674563 1.429907 20 H 2.946666 2.581423 3.578167 2.430666 1.961164 21 O 6.188229 5.988258 6.447707 6.672690 4.550095 22 O 6.996375 6.838412 7.426812 7.408948 5.391702 6 7 8 9 10 6 C 0.000000 7 H 1.091535 0.000000 8 H 1.092683 1.752202 0.000000 9 C 1.528010 2.132988 2.153968 0.000000 10 H 2.167183 2.473055 3.062785 1.091275 0.000000 11 H 2.133559 2.402395 2.456349 1.091771 1.747104 12 C 2.555350 3.466995 2.804645 1.513629 2.140441 13 H 2.946881 3.915633 3.330373 2.185905 2.479267 14 H 2.784393 3.763038 2.594413 2.173815 3.064048 15 C 2.539720 2.850540 3.455297 3.050353 2.760334 16 H 2.775272 2.660607 3.786555 3.287487 2.803670 17 H 2.834452 3.316984 3.774153 2.774349 2.300680 18 H 3.483316 3.797088 4.273665 4.090694 3.814680 19 O 2.363477 3.294770 2.515907 3.055403 3.534979 20 H 3.212230 4.039169 3.403044 3.927766 4.266438 21 O 3.771683 4.499954 4.042285 2.378327 2.658930 22 O 4.817789 5.657809 4.972125 3.558588 3.845324 11 12 13 14 15 11 H 0.000000 12 C 2.122006 0.000000 13 H 3.051052 1.086528 0.000000 14 H 2.535897 1.089931 1.768685 0.000000 15 C 4.036034 3.666275 3.265643 4.293631 0.000000 16 H 4.099099 4.247897 4.036504 4.941824 1.090770 17 H 3.810123 3.125885 2.582949 3.932461 1.089001 18 H 5.102134 4.520518 3.939971 5.076971 1.091875 19 O 3.997537 2.914619 2.513880 2.924375 2.419850 20 H 4.912621 3.731915 3.133906 3.772413 2.583666 21 O 2.507076 1.449686 2.060764 2.061740 4.785532 22 O 3.757678 2.278908 2.491869 2.551816 5.624938 16 17 18 19 20 16 H 0.000000 17 H 1.770192 0.000000 18 H 1.763742 1.764061 0.000000 19 O 3.368083 2.641377 2.732938 0.000000 20 H 3.602226 2.877916 2.491216 0.958227 0.000000 21 O 5.231234 4.054571 5.663469 4.334683 5.098989 22 O 6.217284 4.815657 6.366701 4.866421 5.514164 21 22 21 O 0.000000 22 O 1.300397 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.042806 -0.209186 -1.622445 2 6 0 3.061780 -0.095815 -0.538702 3 1 0 3.522185 -0.982537 -0.101800 4 1 0 3.691590 0.762345 -0.294548 5 6 0 1.647298 0.111710 -0.001825 6 6 0 0.759077 -1.050580 -0.456364 7 1 0 1.271127 -1.979711 -0.199518 8 1 0 0.708871 -1.011274 -1.547186 9 6 0 -0.656150 -1.121757 0.115369 10 1 0 -0.625870 -1.233184 1.200518 11 1 0 -1.129712 -2.025683 -0.272731 12 6 0 -1.533971 0.057284 -0.245695 13 1 0 -1.256013 0.974860 0.265517 14 1 0 -1.549113 0.245888 -1.319078 15 6 0 1.674148 0.259778 1.517410 16 1 0 2.002136 -0.664537 1.994740 17 1 0 0.689160 0.519185 1.902675 18 1 0 2.368620 1.050588 1.808135 19 8 0 1.085924 1.286164 -0.593561 20 1 0 1.625238 2.040958 -0.353509 21 8 0 -2.882442 -0.286289 0.160718 22 8 0 -3.712748 0.693695 -0.042396 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5011071 0.7158476 0.6920161 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.5077795968 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4927748232 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r003-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001705 0.000106 -0.000075 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045481268 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005630 0.000003287 0.000036524 2 6 -0.000036796 0.000000220 -0.000030773 3 1 -0.000003080 -0.000021643 -0.000016770 4 1 0.000015402 0.000031230 -0.000016942 5 6 -0.000006607 0.000092348 0.000040546 6 6 -0.000010221 -0.000036907 0.000047521 7 1 0.000015146 -0.000033280 -0.000013292 8 1 0.000008890 0.000016680 0.000020518 9 6 -0.000003213 0.000021282 -0.000012186 10 1 0.000008357 -0.000006807 -0.000026574 11 1 -0.000021626 -0.000025319 0.000012554 12 6 -0.000040313 -0.000079888 -0.000022547 13 1 0.000045288 0.000071263 0.000007002 14 1 0.000012733 0.000041038 0.000025225 15 6 0.000030117 0.000000886 -0.000007349 16 1 0.000005147 -0.000033985 -0.000002687 17 1 -0.000033883 0.000013768 -0.000002733 18 1 0.000017701 0.000021730 -0.000005542 19 8 -0.000074279 -0.000119620 -0.000046865 20 1 0.000072523 0.000058007 0.000011857 21 8 0.000081915 -0.000107199 -0.000002375 22 8 -0.000088831 0.000092910 0.000004888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119620 RMS 0.000041359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128804 RMS 0.000025034 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.18D-06 DEPred=-1.04D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 8.4853D-01 6.1390D-02 Trust test= 1.13D+00 RLast= 2.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00220 0.00275 0.00299 0.00384 0.00482 Eigenvalues --- 0.00577 0.00797 0.03269 0.03623 0.04470 Eigenvalues --- 0.04724 0.04899 0.05391 0.05423 0.05492 Eigenvalues --- 0.05509 0.05564 0.05580 0.06412 0.06755 Eigenvalues --- 0.08634 0.09067 0.11276 0.12411 0.12744 Eigenvalues --- 0.13526 0.15907 0.15983 0.16000 0.16001 Eigenvalues --- 0.16010 0.16013 0.16331 0.16461 0.17033 Eigenvalues --- 0.22741 0.22873 0.26954 0.27877 0.28772 Eigenvalues --- 0.28981 0.29502 0.30888 0.32422 0.34003 Eigenvalues --- 0.34033 0.34040 0.34072 0.34136 0.34186 Eigenvalues --- 0.34232 0.34289 0.34334 0.34484 0.34944 Eigenvalues --- 0.36470 0.37488 0.41054 0.54987 0.59389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.34245195D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35007 -0.38035 0.01689 -0.00426 0.01766 Iteration 1 RMS(Cart)= 0.00139353 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 -0.00004 -0.00003 -0.00005 -0.00008 2.05939 R2 2.06070 -0.00002 -0.00003 -0.00001 -0.00004 2.06066 R3 2.06379 -0.00004 -0.00003 -0.00008 -0.00010 2.06369 R4 2.88582 0.00003 -0.00008 0.00022 0.00014 2.88596 R5 2.89471 -0.00004 0.00000 -0.00005 -0.00005 2.89466 R6 2.88499 -0.00002 -0.00011 0.00005 -0.00006 2.88493 R7 2.70213 0.00006 -0.00007 0.00014 0.00007 2.70220 R8 2.06270 -0.00004 -0.00002 -0.00007 -0.00009 2.06261 R9 2.06487 -0.00002 -0.00004 -0.00001 -0.00005 2.06482 R10 2.88752 -0.00001 -0.00001 -0.00006 -0.00007 2.88745 R11 2.06221 -0.00003 -0.00004 -0.00001 -0.00005 2.06216 R12 2.06315 -0.00003 -0.00004 -0.00003 -0.00007 2.06307 R13 2.86035 -0.00001 -0.00003 -0.00006 -0.00008 2.86026 R14 2.05324 -0.00006 -0.00006 -0.00005 -0.00011 2.05313 R15 2.05967 -0.00004 0.00001 -0.00003 -0.00002 2.05965 R16 2.73951 -0.00001 -0.00012 -0.00015 -0.00027 2.73924 R17 2.06126 -0.00003 -0.00003 -0.00005 -0.00008 2.06117 R18 2.05791 -0.00003 -0.00002 -0.00004 -0.00006 2.05786 R19 2.06335 -0.00003 -0.00002 -0.00002 -0.00004 2.06330 R20 1.81079 -0.00008 -0.00002 -0.00008 -0.00010 1.81069 R21 2.45739 -0.00013 0.00019 -0.00025 -0.00006 2.45734 A1 1.89777 -0.00001 0.00003 -0.00006 -0.00003 1.89774 A2 1.89030 0.00000 -0.00003 -0.00008 -0.00010 1.89020 A3 1.92582 -0.00002 -0.00001 -0.00010 -0.00011 1.92571 A4 1.88169 -0.00001 0.00010 0.00000 0.00010 1.88178 A5 1.93983 0.00002 -0.00005 0.00020 0.00015 1.93998 A6 1.92706 0.00001 -0.00004 0.00003 -0.00001 1.92706 A7 1.90673 -0.00001 -0.00001 -0.00007 -0.00008 1.90665 A8 1.92489 0.00003 -0.00009 0.00017 0.00008 1.92497 A9 1.90686 -0.00002 -0.00010 -0.00003 -0.00013 1.90672 A10 1.95959 -0.00001 0.00007 -0.00001 0.00006 1.95965 A11 1.84707 0.00002 0.00006 -0.00013 -0.00007 1.84700 A12 1.91671 0.00000 0.00007 0.00007 0.00013 1.91684 A13 1.87972 -0.00003 -0.00001 0.00000 -0.00001 1.87972 A14 1.87085 -0.00001 -0.00009 -0.00002 -0.00011 1.87074 A15 2.05033 0.00008 0.00001 0.00029 0.00030 2.05063 A16 1.86197 0.00001 0.00001 -0.00013 -0.00012 1.86185 A17 1.88261 -0.00002 0.00003 -0.00010 -0.00007 1.88254 A18 1.90991 -0.00003 0.00005 -0.00008 -0.00002 1.90988 A19 1.92957 0.00000 -0.00003 0.00011 0.00008 1.92965 A20 1.88315 -0.00002 0.00001 -0.00010 -0.00009 1.88306 A21 1.99500 0.00004 0.00007 -0.00003 0.00003 1.99504 A22 1.85561 0.00001 0.00001 -0.00003 -0.00002 1.85559 A23 1.91010 -0.00002 -0.00008 -0.00002 -0.00010 1.91000 A24 1.88449 -0.00001 0.00003 0.00006 0.00009 1.88458 A25 1.97929 0.00000 -0.00006 0.00003 -0.00004 1.97925 A26 1.95818 -0.00002 -0.00004 -0.00004 -0.00008 1.95810 A27 1.86290 0.00003 0.00012 -0.00010 0.00002 1.86292 A28 1.89735 0.00003 -0.00008 0.00024 0.00016 1.89751 A29 1.88200 -0.00003 0.00011 -0.00018 -0.00006 1.88194 A30 1.87987 -0.00001 -0.00004 0.00003 0.00000 1.87987 A31 1.93754 0.00001 -0.00007 0.00005 -0.00002 1.93752 A32 1.93826 0.00002 0.00004 0.00014 0.00019 1.93845 A33 1.92452 0.00000 -0.00003 0.00003 -0.00001 1.92452 A34 1.89548 -0.00001 0.00001 -0.00010 -0.00008 1.89540 A35 1.88175 -0.00001 -0.00001 -0.00012 -0.00013 1.88162 A36 1.88448 -0.00001 0.00006 -0.00001 0.00005 1.88453 A37 1.89900 0.00000 -0.00008 0.00011 0.00003 1.89903 A38 1.95146 -0.00002 0.00012 -0.00029 -0.00017 1.95129 D1 0.97236 0.00000 -0.00003 -0.00056 -0.00058 0.97177 D2 3.13411 0.00000 0.00000 -0.00051 -0.00051 3.13360 D3 -1.04073 0.00000 -0.00004 -0.00035 -0.00039 -1.04111 D4 -1.13438 0.00001 -0.00003 -0.00055 -0.00058 -1.13495 D5 1.02738 0.00000 0.00000 -0.00050 -0.00050 1.02687 D6 3.13572 0.00000 -0.00004 -0.00034 -0.00038 3.13535 D7 3.06145 0.00000 -0.00009 -0.00070 -0.00079 3.06066 D8 -1.05998 -0.00001 -0.00006 -0.00065 -0.00072 -1.06070 D9 1.04836 0.00000 -0.00010 -0.00049 -0.00059 1.04777 D10 0.88772 0.00000 -0.00077 -0.00057 -0.00134 0.88639 D11 -1.11012 0.00001 -0.00072 -0.00041 -0.00114 -1.11126 D12 3.01587 0.00001 -0.00073 -0.00050 -0.00123 3.01464 D13 -1.25343 -0.00001 -0.00070 -0.00072 -0.00142 -1.25485 D14 3.03192 0.00000 -0.00066 -0.00057 -0.00122 3.03070 D15 0.87472 -0.00001 -0.00066 -0.00066 -0.00131 0.87340 D16 2.93884 -0.00001 -0.00086 -0.00071 -0.00157 2.93726 D17 0.94099 0.00000 -0.00082 -0.00056 -0.00137 0.93962 D18 -1.21621 -0.00001 -0.00082 -0.00065 -0.00147 -1.21767 D19 -1.14186 0.00000 -0.00012 0.00053 0.00041 -1.14145 D20 3.03063 0.00000 -0.00012 0.00052 0.00040 3.03103 D21 0.94245 0.00000 -0.00020 0.00042 0.00023 0.94268 D22 0.98900 0.00000 -0.00014 0.00055 0.00040 0.98940 D23 -1.12170 0.00000 -0.00014 0.00054 0.00039 -1.12131 D24 3.07331 0.00000 -0.00022 0.00044 0.00022 3.07353 D25 3.03889 0.00001 0.00002 0.00042 0.00044 3.03933 D26 0.92819 0.00001 0.00002 0.00041 0.00043 0.92862 D27 -1.15999 0.00000 -0.00006 0.00032 0.00026 -1.15973 D28 -1.06562 -0.00004 -0.00286 -0.00406 -0.00691 -1.07254 D29 -3.11665 -0.00003 -0.00282 -0.00389 -0.00671 -3.12337 D30 1.04770 -0.00002 -0.00299 -0.00383 -0.00682 1.04089 D31 -1.07435 0.00000 0.00026 -0.00069 -0.00043 -1.07478 D32 -3.09678 0.00001 0.00027 -0.00066 -0.00040 -3.09718 D33 1.09011 0.00001 0.00018 -0.00065 -0.00047 1.08964 D34 1.05231 0.00000 0.00029 -0.00057 -0.00029 1.05202 D35 -0.97013 0.00001 0.00029 -0.00054 -0.00025 -0.97038 D36 -3.06642 0.00001 0.00021 -0.00053 -0.00032 -3.06675 D37 3.07152 -0.00002 0.00034 -0.00082 -0.00049 3.07104 D38 1.04909 -0.00001 0.00034 -0.00079 -0.00045 1.04863 D39 -1.04721 -0.00001 0.00026 -0.00078 -0.00052 -1.04773 D40 -1.25000 -0.00002 0.00124 -0.00047 0.00077 -1.24923 D41 0.90809 0.00000 0.00105 -0.00015 0.00090 0.90899 D42 2.96336 0.00000 0.00105 -0.00020 0.00086 2.96422 D43 0.92484 -0.00001 0.00118 -0.00036 0.00083 0.92567 D44 3.08293 0.00001 0.00099 -0.00004 0.00095 3.08388 D45 -1.14499 0.00001 0.00100 -0.00009 0.00091 -1.14408 D46 2.93764 -0.00002 0.00116 -0.00036 0.00080 2.93844 D47 -1.18745 0.00001 0.00097 -0.00005 0.00093 -1.18653 D48 0.86781 0.00000 0.00098 -0.00010 0.00089 0.86870 D49 3.08334 0.00000 -0.00036 -0.00034 -0.00069 3.08265 D50 0.95105 0.00001 -0.00041 -0.00021 -0.00062 0.95042 D51 -1.09373 -0.00001 -0.00036 -0.00042 -0.00078 -1.09451 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005850 0.001800 NO RMS Displacement 0.001394 0.001200 NO Predicted change in Energy=-3.399740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.001043 0.017633 -1.733434 2 6 0 -3.057663 0.030838 -0.645206 3 1 0 -3.530104 0.961843 -0.330380 4 1 0 -3.698083 -0.793782 -0.325126 5 6 0 -1.663024 -0.111763 -0.039450 6 6 0 -0.755954 0.990171 -0.595638 7 1 0 -1.273970 1.942367 -0.467874 8 1 0 -0.667744 0.823145 -1.671844 9 6 0 0.638587 1.129955 0.012986 10 1 0 0.570800 1.368450 1.075693 11 1 0 1.127958 1.982426 -0.462081 12 6 0 1.525040 -0.082312 -0.175566 13 1 0 1.226228 -0.933735 0.429579 14 1 0 1.577831 -0.395518 -1.218178 15 6 0 -1.742245 -0.081767 1.484837 16 1 0 -2.083635 0.891504 1.839633 17 1 0 -0.771885 -0.293428 1.931441 18 1 0 -2.448698 -0.833902 1.841712 19 8 0 -1.085738 -1.346806 -0.470902 20 1 0 -1.632102 -2.069108 -0.158066 21 8 0 2.859103 0.308032 0.235639 22 8 0 3.692702 -0.688420 0.179492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089780 0.000000 3 H 1.772004 1.090452 0.000000 4 H 1.768500 1.092057 1.763651 0.000000 5 C 2.162549 1.527184 2.173306 2.165231 0.000000 6 C 2.698302 2.494121 2.786947 3.451346 1.531790 7 H 2.879066 2.620486 2.463833 3.658307 2.134094 8 H 2.469196 2.719090 3.164154 3.689317 2.128226 9 C 4.187379 3.911973 4.186185 4.756237 2.615727 10 H 4.740671 4.232782 4.354284 4.986071 2.902507 11 H 4.746093 4.621867 4.770375 5.569269 3.514800 12 C 4.787731 4.608094 5.164176 5.273478 3.191105 13 H 4.842886 4.520761 5.176239 4.983774 3.040297 14 H 4.626259 4.690190 5.359255 5.365764 3.460211 15 C 3.457125 2.506010 2.753285 2.758303 1.526639 16 H 3.791054 2.804264 2.608865 3.183208 2.171269 17 H 4.300839 3.459630 3.781444 3.728953 2.170609 18 H 3.716431 2.702475 3.018629 2.501551 2.162762 19 O 2.669096 2.411799 3.365195 2.674216 1.429945 20 H 2.951317 2.584435 3.580331 2.433648 1.961180 21 O 6.188932 5.988392 6.447466 6.672716 4.549894 22 O 6.997429 6.838485 7.426457 7.408741 5.391129 6 7 8 9 10 6 C 0.000000 7 H 1.091485 0.000000 8 H 1.092657 1.752059 0.000000 9 C 1.527975 2.132865 2.153900 0.000000 10 H 2.167192 2.472885 3.062729 1.091248 0.000000 11 H 2.133432 2.402269 2.456014 1.091732 1.747038 12 C 2.555311 3.466875 2.804818 1.513586 2.140312 13 H 2.946444 3.915146 3.330125 2.185792 2.479335 14 H 2.784644 3.763167 2.594910 2.173709 3.063909 15 C 2.539724 2.851224 3.455149 3.050078 2.760562 16 H 2.775431 2.661665 3.786805 3.286942 2.803053 17 H 2.834433 3.317768 3.773758 2.774153 2.301509 18 H 3.483289 3.797610 4.273486 4.090514 3.815037 19 O 2.363426 3.294556 2.515088 3.056434 3.536763 20 H 3.212210 4.039328 3.403915 3.926741 4.265178 21 O 3.771601 4.499808 4.042583 2.378197 2.658290 22 O 4.817576 5.657557 4.972500 3.558346 3.844498 11 12 13 14 15 11 H 0.000000 12 C 2.122005 0.000000 13 H 3.051017 1.086467 0.000000 14 H 2.535485 1.089920 1.768731 0.000000 15 C 4.036018 3.664982 3.263625 4.292742 0.000000 16 H 4.099064 4.246396 4.034221 4.940948 1.090726 17 H 3.810231 3.124086 2.580317 3.930864 1.088970 18 H 5.102120 4.519391 3.938168 5.076224 1.091853 19 O 3.998039 2.915876 2.515289 2.925401 2.419967 20 H 4.911750 3.730310 3.131206 3.772057 2.580850 21 O 2.507443 1.449545 2.060553 2.061607 4.783810 22 O 3.758050 2.278638 2.491228 2.551853 5.622331 16 17 18 19 20 16 H 0.000000 17 H 1.770080 0.000000 18 H 1.763604 1.764049 0.000000 19 O 3.368145 2.641848 2.732932 0.000000 20 H 3.599987 2.873857 2.488308 0.958175 0.000000 21 O 5.229138 4.052353 5.661822 4.335834 5.096736 22 O 6.214362 4.812263 6.364035 4.867235 5.511242 21 22 21 O 0.000000 22 O 1.300367 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.044396 -0.214854 -1.619967 2 6 0 3.062341 -0.097812 -0.536639 3 1 0 3.522233 -0.983084 -0.096323 4 1 0 3.691951 0.761112 -0.294919 5 6 0 1.647247 0.111806 -0.001980 6 6 0 0.759215 -1.051471 -0.454270 7 1 0 1.271268 -1.979983 -0.195413 8 1 0 0.709451 -1.014455 -1.545165 9 6 0 -0.656210 -1.121872 0.116977 10 1 0 -0.626461 -1.231519 1.202295 11 1 0 -1.129397 -2.026491 -0.269851 12 6 0 -1.534010 0.056449 -0.246300 13 1 0 -1.255879 0.974976 0.262977 14 1 0 -1.549399 0.242719 -1.320075 15 6 0 1.672281 0.264330 1.516815 16 1 0 1.999737 -0.658536 1.997204 17 1 0 0.686926 0.524817 1.900322 18 1 0 2.366493 1.055887 1.806040 19 8 0 1.087067 1.284684 -0.598048 20 1 0 1.622819 2.040867 -0.354618 21 8 0 -2.882277 -0.286110 0.161141 22 8 0 -3.712205 0.693920 -0.043109 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5005547 0.7159309 0.6920788 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.5150587552 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.5000517858 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r003-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001225 0.000104 0.000008 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045481647 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007902 0.000000831 0.000010946 2 6 -0.000006405 -0.000009879 -0.000008095 3 1 -0.000002041 -0.000004764 -0.000005827 4 1 0.000004259 0.000011709 -0.000002933 5 6 -0.000010650 0.000080595 0.000020421 6 6 -0.000016830 -0.000029694 0.000029768 7 1 -0.000002477 -0.000004703 -0.000007093 8 1 0.000010641 0.000010610 0.000001307 9 6 -0.000019066 0.000002936 -0.000001957 10 1 -0.000005029 -0.000003788 -0.000003554 11 1 -0.000003262 -0.000008172 0.000004653 12 6 -0.000084447 -0.000040217 -0.000059074 13 1 0.000026872 0.000029665 0.000015778 14 1 0.000005231 0.000020449 0.000022025 15 6 0.000016574 -0.000002441 -0.000024215 16 1 -0.000000512 -0.000009431 0.000000443 17 1 -0.000008604 0.000007416 -0.000000900 18 1 0.000002410 0.000004774 0.000002462 19 8 -0.000015846 -0.000059420 -0.000021131 20 1 0.000024025 0.000020096 0.000007638 21 8 0.000114538 -0.000088859 0.000009622 22 8 -0.000037286 0.000072287 0.000009716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114538 RMS 0.000030088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080178 RMS 0.000015379 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.79D-07 DEPred=-3.40D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.30D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00233 0.00272 0.00280 0.00369 0.00465 Eigenvalues --- 0.00528 0.00794 0.03271 0.03622 0.04476 Eigenvalues --- 0.04710 0.04905 0.05308 0.05403 0.05481 Eigenvalues --- 0.05493 0.05550 0.05577 0.06443 0.06812 Eigenvalues --- 0.08636 0.09071 0.11266 0.12398 0.12806 Eigenvalues --- 0.13528 0.15890 0.15978 0.16000 0.16004 Eigenvalues --- 0.16014 0.16017 0.16373 0.16450 0.16943 Eigenvalues --- 0.22593 0.22865 0.26710 0.28293 0.28808 Eigenvalues --- 0.28926 0.30087 0.30965 0.33353 0.33998 Eigenvalues --- 0.34026 0.34037 0.34075 0.34137 0.34189 Eigenvalues --- 0.34240 0.34295 0.34369 0.34544 0.35437 Eigenvalues --- 0.35997 0.38094 0.40544 0.54215 0.57852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.07539702D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32090 -0.24719 -0.16541 0.08919 0.00251 Iteration 1 RMS(Cart)= 0.00077743 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 -0.00001 -0.00005 0.00001 -0.00004 2.05934 R2 2.06066 0.00000 -0.00003 0.00002 -0.00002 2.06064 R3 2.06369 -0.00001 -0.00006 0.00000 -0.00006 2.06363 R4 2.88596 0.00000 0.00006 -0.00007 -0.00002 2.88594 R5 2.89466 -0.00004 -0.00007 -0.00008 -0.00014 2.89452 R6 2.88493 -0.00002 -0.00003 -0.00010 -0.00013 2.88480 R7 2.70220 0.00004 0.00002 0.00009 0.00011 2.70232 R8 2.06261 0.00000 -0.00006 0.00004 -0.00002 2.06259 R9 2.06482 0.00000 -0.00004 0.00003 -0.00001 2.06481 R10 2.88745 -0.00001 -0.00005 0.00001 -0.00004 2.88742 R11 2.06216 0.00000 -0.00003 0.00001 -0.00002 2.06214 R12 2.06307 -0.00001 -0.00005 0.00001 -0.00004 2.06304 R13 2.86026 0.00002 -0.00001 0.00004 0.00002 2.86029 R14 2.05313 -0.00002 -0.00007 -0.00001 -0.00008 2.05304 R15 2.05965 -0.00003 -0.00004 -0.00004 -0.00007 2.05958 R16 2.73924 0.00007 -0.00011 0.00027 0.00016 2.73940 R17 2.06117 -0.00001 -0.00005 0.00001 -0.00004 2.06113 R18 2.05786 -0.00001 -0.00004 0.00000 -0.00003 2.05782 R19 2.06330 0.00000 -0.00004 0.00003 -0.00001 2.06330 R20 1.81069 -0.00003 -0.00007 0.00001 -0.00006 1.81063 R21 2.45734 -0.00008 -0.00007 -0.00003 -0.00010 2.45724 A1 1.89774 0.00000 -0.00002 0.00003 0.00001 1.89775 A2 1.89020 0.00000 -0.00003 0.00003 0.00000 1.89020 A3 1.92571 -0.00001 -0.00006 -0.00007 -0.00013 1.92557 A4 1.88178 -0.00001 0.00002 0.00003 0.00005 1.88184 A5 1.93998 0.00001 0.00007 0.00000 0.00008 1.94006 A6 1.92706 0.00000 0.00002 -0.00001 0.00001 1.92706 A7 1.90665 0.00000 -0.00002 0.00004 0.00002 1.90667 A8 1.92497 0.00001 0.00007 0.00001 0.00008 1.92505 A9 1.90672 -0.00001 -0.00003 -0.00010 -0.00013 1.90659 A10 1.95965 -0.00001 -0.00004 0.00006 0.00002 1.95968 A11 1.84700 0.00001 -0.00003 0.00005 0.00002 1.84702 A12 1.91684 0.00000 0.00005 -0.00006 -0.00001 1.91683 A13 1.87972 -0.00001 -0.00001 -0.00002 -0.00003 1.87969 A14 1.87074 0.00001 -0.00002 0.00009 0.00007 1.87081 A15 2.05063 0.00001 0.00008 0.00003 0.00011 2.05075 A16 1.86185 0.00000 -0.00004 -0.00006 -0.00010 1.86175 A17 1.88254 0.00001 0.00000 0.00004 0.00004 1.88258 A18 1.90988 -0.00001 -0.00002 -0.00009 -0.00012 1.90977 A19 1.92965 0.00000 -0.00001 0.00007 0.00007 1.92972 A20 1.88306 -0.00001 -0.00003 -0.00007 -0.00010 1.88296 A21 1.99504 0.00001 0.00005 -0.00001 0.00004 1.99508 A22 1.85559 0.00000 0.00000 0.00001 0.00001 1.85559 A23 1.91000 0.00000 -0.00002 0.00004 0.00001 1.91002 A24 1.88458 -0.00001 0.00001 -0.00005 -0.00003 1.88455 A25 1.97925 0.00000 -0.00003 0.00001 -0.00002 1.97923 A26 1.95810 -0.00001 -0.00002 -0.00003 -0.00005 1.95805 A27 1.86292 0.00003 0.00009 -0.00001 0.00008 1.86300 A28 1.89751 0.00002 0.00007 0.00017 0.00024 1.89775 A29 1.88194 -0.00003 -0.00011 -0.00008 -0.00019 1.88175 A30 1.87987 -0.00001 -0.00001 -0.00007 -0.00008 1.87978 A31 1.93752 0.00000 0.00000 -0.00002 -0.00002 1.93750 A32 1.93845 0.00000 0.00006 0.00002 0.00008 1.93853 A33 1.92452 0.00000 0.00000 0.00002 0.00002 1.92454 A34 1.89540 0.00000 -0.00004 0.00001 -0.00003 1.89537 A35 1.88162 -0.00001 -0.00005 -0.00003 -0.00008 1.88154 A36 1.88453 0.00000 0.00002 0.00001 0.00003 1.88455 A37 1.89903 0.00000 0.00003 -0.00007 -0.00004 1.89899 A38 1.95129 0.00005 0.00006 0.00006 0.00012 1.95141 D1 0.97177 0.00000 -0.00041 0.00062 0.00021 0.97198 D2 3.13360 0.00000 -0.00043 0.00074 0.00030 3.13390 D3 -1.04111 0.00000 -0.00035 0.00060 0.00025 -1.04087 D4 -1.13495 0.00001 -0.00039 0.00063 0.00024 -1.13471 D5 1.02687 0.00000 -0.00041 0.00075 0.00034 1.02721 D6 3.13535 0.00000 -0.00033 0.00061 0.00028 3.13563 D7 3.06066 0.00000 -0.00048 0.00060 0.00012 3.06078 D8 -1.06070 0.00000 -0.00050 0.00072 0.00022 -1.06048 D9 1.04777 0.00000 -0.00042 0.00058 0.00016 1.04794 D10 0.88639 0.00000 -0.00037 0.00058 0.00021 0.88660 D11 -1.11126 0.00000 -0.00031 0.00062 0.00030 -1.11095 D12 3.01464 0.00001 -0.00032 0.00064 0.00032 3.01496 D13 -1.25485 -0.00001 -0.00042 0.00050 0.00008 -1.25477 D14 3.03070 -0.00001 -0.00035 0.00053 0.00017 3.03087 D15 0.87340 0.00000 -0.00036 0.00056 0.00019 0.87360 D16 2.93726 0.00000 -0.00044 0.00051 0.00007 2.93734 D17 0.93962 0.00000 -0.00037 0.00054 0.00017 0.93979 D18 -1.21767 0.00000 -0.00038 0.00057 0.00019 -1.21748 D19 -1.14145 0.00000 0.00040 -0.00001 0.00039 -1.14106 D20 3.03103 0.00000 0.00041 -0.00002 0.00040 3.03142 D21 0.94268 0.00000 0.00035 -0.00005 0.00030 0.94297 D22 0.98940 0.00000 0.00040 0.00010 0.00050 0.98990 D23 -1.12131 0.00000 0.00041 0.00009 0.00050 -1.12081 D24 3.07353 0.00000 0.00034 0.00005 0.00040 3.07393 D25 3.03933 0.00000 0.00037 0.00015 0.00052 3.03985 D26 0.92862 0.00000 0.00038 0.00015 0.00052 0.92914 D27 -1.15973 0.00000 0.00031 0.00011 0.00042 -1.15931 D28 -1.07254 -0.00001 -0.00232 -0.00122 -0.00354 -1.07608 D29 -3.12337 -0.00002 -0.00227 -0.00124 -0.00351 -3.12687 D30 1.04089 0.00000 -0.00223 -0.00131 -0.00354 1.03735 D31 -1.07478 0.00000 0.00010 0.00034 0.00045 -1.07433 D32 -3.09718 0.00001 0.00013 0.00033 0.00046 -3.09672 D33 1.08964 0.00001 0.00011 0.00044 0.00055 1.09019 D34 1.05202 0.00000 0.00015 0.00037 0.00052 1.05254 D35 -0.97038 0.00000 0.00017 0.00036 0.00054 -0.96985 D36 -3.06675 0.00001 0.00015 0.00047 0.00063 -3.06612 D37 3.07104 -0.00001 0.00009 0.00028 0.00037 3.07140 D38 1.04863 0.00000 0.00011 0.00027 0.00038 1.04901 D39 -1.04773 0.00000 0.00009 0.00038 0.00047 -1.04727 D40 -1.24923 -0.00001 0.00025 -0.00093 -0.00068 -1.24990 D41 0.90899 0.00000 0.00031 -0.00072 -0.00041 0.90858 D42 2.96422 0.00000 0.00034 -0.00083 -0.00049 2.96373 D43 0.92567 -0.00001 0.00026 -0.00081 -0.00055 0.92512 D44 3.08388 0.00000 0.00032 -0.00060 -0.00028 3.08360 D45 -1.14408 0.00000 0.00035 -0.00070 -0.00036 -1.14443 D46 2.93844 -0.00001 0.00025 -0.00081 -0.00055 2.93789 D47 -1.18653 0.00000 0.00031 -0.00060 -0.00029 -1.18681 D48 0.86870 0.00000 0.00034 -0.00070 -0.00036 0.86834 D49 3.08265 0.00000 -0.00023 0.00005 -0.00019 3.08246 D50 0.95042 0.00000 -0.00020 0.00009 -0.00011 0.95032 D51 -1.09451 0.00000 -0.00022 -0.00003 -0.00025 -1.09476 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005054 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-1.090721D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.000593 0.017523 -1.733774 2 6 0 -3.057672 0.031015 -0.645596 3 1 0 -3.530112 0.962157 -0.331208 4 1 0 -3.698275 -0.793450 -0.325586 5 6 0 -1.663240 -0.111653 -0.039401 6 6 0 -0.755934 0.990119 -0.595317 7 1 0 -1.273834 1.942367 -0.467559 8 1 0 -0.667597 0.823280 -1.671536 9 6 0 0.638594 1.129657 0.013343 10 1 0 0.570892 1.367605 1.076167 11 1 0 1.127813 1.982402 -0.461339 12 6 0 1.525199 -0.082400 -0.175938 13 1 0 1.226893 -0.933955 0.429192 14 1 0 1.577651 -0.395181 -1.218656 15 6 0 -1.742830 -0.081722 1.484797 16 1 0 -2.084648 0.891407 1.839507 17 1 0 -0.772551 -0.293032 1.931700 18 1 0 -2.449166 -0.834041 1.841505 19 8 0 -1.086021 -1.346826 -0.470771 20 1 0 -1.630859 -2.069135 -0.155392 21 8 0 2.859471 0.307976 0.234843 22 8 0 3.693180 -0.688291 0.178286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089757 0.000000 3 H 1.771981 1.090443 0.000000 4 H 1.768454 1.092026 1.763652 0.000000 5 C 2.162429 1.527176 2.173345 2.165205 0.000000 6 C 2.698244 2.494074 2.786861 3.451267 1.531714 7 H 2.879241 2.620505 2.463777 3.658247 2.134000 8 H 2.469006 2.718951 3.163820 3.689228 2.128208 9 C 4.187236 3.911981 4.186272 4.756222 2.615736 10 H 4.740674 4.232897 4.354690 4.986066 2.902420 11 H 4.745902 4.621704 4.770126 5.569103 3.514695 12 C 4.787445 4.608269 5.164433 5.273771 3.191495 13 H 4.843075 4.521486 5.177117 4.984647 3.041156 14 H 4.625580 4.690016 5.359027 5.365779 3.460405 15 C 3.457024 2.506012 2.753531 2.758226 1.526569 16 H 3.790905 2.804066 2.608902 3.182791 2.171177 17 H 4.300734 3.459659 3.781586 3.729024 2.170591 18 H 3.716429 2.702642 3.019180 2.501640 2.162714 19 O 2.668747 2.411724 3.365183 2.674168 1.430005 20 H 2.953235 2.585869 3.581452 2.435271 1.961183 21 O 6.188713 5.988694 6.447879 6.673174 4.550409 22 O 6.997195 6.838873 7.426945 7.409355 5.391766 6 7 8 9 10 6 C 0.000000 7 H 1.091475 0.000000 8 H 1.092651 1.751982 0.000000 9 C 1.527955 2.132872 2.153792 0.000000 10 H 2.167215 2.473146 3.062681 1.091236 0.000000 11 H 2.133326 2.401989 2.455939 1.091711 1.747015 12 C 2.555337 3.466888 2.804536 1.513598 2.140324 13 H 2.946742 3.915485 3.330169 2.185754 2.479131 14 H 2.784462 3.762877 2.594395 2.173656 3.063852 15 C 2.539623 2.851068 3.455083 3.050213 2.760586 16 H 2.775534 2.661671 3.786832 3.287504 2.803809 17 H 2.834179 3.317339 3.773656 2.774071 2.300977 18 H 3.483202 3.797582 4.273425 4.090544 3.814937 19 O 2.363426 3.294553 2.515209 3.056408 3.536455 20 H 3.212174 4.039439 3.404795 3.925705 4.263288 21 O 3.771690 4.499868 4.042280 2.378344 2.658615 22 O 4.817691 5.657623 4.972229 3.558460 3.844683 11 12 13 14 15 11 H 0.000000 12 C 2.121975 0.000000 13 H 3.050902 1.086423 0.000000 14 H 2.535505 1.089882 1.768817 0.000000 15 C 4.035920 3.665796 3.264944 4.293310 0.000000 16 H 4.099277 4.247507 4.035745 4.941670 1.090705 17 H 3.809937 3.125086 2.581877 3.931746 1.088952 18 H 5.101983 4.520024 3.939292 5.076656 1.091850 19 O 3.998113 2.916190 2.515943 2.925766 2.419945 20 H 4.911092 3.729375 3.130035 3.771894 2.579257 21 O 2.507392 1.449627 2.060455 2.061590 4.784917 22 O 3.758035 2.278754 2.491160 2.552023 5.623620 16 17 18 19 20 16 H 0.000000 17 H 1.770026 0.000000 18 H 1.763533 1.764048 0.000000 19 O 3.368134 2.642085 2.732715 0.000000 20 H 3.598660 2.871792 2.486499 0.958145 0.000000 21 O 5.230646 4.053655 5.662791 4.336262 5.095685 22 O 6.215980 4.813881 6.365215 4.867823 5.510305 21 22 21 O 0.000000 22 O 1.300314 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.043647 -0.214296 -1.620808 2 6 0 3.062263 -0.097859 -0.537450 3 1 0 3.522254 -0.983449 -0.097898 4 1 0 3.692105 0.760832 -0.295646 5 6 0 1.647465 0.111722 -0.002016 6 6 0 0.759099 -1.051229 -0.454229 7 1 0 1.271085 -1.979871 -0.195747 8 1 0 0.708995 -1.014083 -1.545099 9 6 0 -0.656203 -1.121547 0.117281 10 1 0 -0.626329 -1.230955 1.202607 11 1 0 -1.129328 -2.026280 -0.269300 12 6 0 -1.534198 0.056585 -0.246185 13 1 0 -1.256473 0.975090 0.263257 14 1 0 -1.549456 0.242734 -1.319944 15 6 0 1.673169 0.263859 1.516735 16 1 0 2.001150 -0.659015 1.996703 17 1 0 0.687960 0.523922 1.900852 18 1 0 2.367327 1.055494 1.805862 19 8 0 1.087234 1.284914 -0.597564 20 1 0 1.621419 2.041330 -0.351550 21 8 0 -2.882581 -0.286175 0.160996 22 8 0 -3.712643 0.693682 -0.043195 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5009706 0.7157988 0.6919672 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.5049318242 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4899257903 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r003-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 -0.000043 0.000000 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045481793 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002460 0.000000527 -0.000002570 2 6 -0.000003595 -0.000001510 -0.000003072 3 1 -0.000004103 0.000003177 -0.000000860 4 1 -0.000001925 0.000000693 0.000000622 5 6 -0.000004485 0.000022694 0.000001915 6 6 -0.000006641 -0.000013836 0.000005448 7 1 -0.000003026 0.000003029 -0.000000893 8 1 0.000005069 0.000003717 -0.000006142 9 6 -0.000001390 -0.000000108 0.000007102 10 1 -0.000005787 0.000001108 0.000002077 11 1 0.000007347 0.000002495 0.000001525 12 6 -0.000049095 -0.000017628 -0.000033550 13 1 0.000007130 -0.000000885 0.000011670 14 1 0.000001367 -0.000000644 0.000005670 15 6 0.000005856 0.000002041 -0.000005955 16 1 -0.000002462 0.000003445 0.000004292 17 1 0.000004488 0.000000407 0.000001589 18 1 -0.000002134 -0.000000602 0.000003426 19 8 0.000012968 -0.000012053 -0.000008886 20 1 -0.000000747 -0.000004212 0.000004212 21 8 0.000067970 -0.000026968 0.000009936 22 8 -0.000029264 0.000035111 0.000002443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067970 RMS 0.000014202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046228 RMS 0.000007401 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.47D-07 DEPred=-1.09D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.68D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00209 0.00273 0.00296 0.00363 0.00429 Eigenvalues --- 0.00513 0.00791 0.03265 0.03610 0.04426 Eigenvalues --- 0.04706 0.04900 0.05150 0.05402 0.05474 Eigenvalues --- 0.05493 0.05554 0.05577 0.06450 0.06822 Eigenvalues --- 0.08636 0.09042 0.11294 0.12430 0.12699 Eigenvalues --- 0.13516 0.15860 0.15971 0.15989 0.16003 Eigenvalues --- 0.16011 0.16020 0.16357 0.16462 0.16734 Eigenvalues --- 0.22622 0.22975 0.27027 0.28181 0.28687 Eigenvalues --- 0.28920 0.30473 0.30986 0.32531 0.33990 Eigenvalues --- 0.34006 0.34044 0.34079 0.34139 0.34191 Eigenvalues --- 0.34239 0.34297 0.34330 0.34451 0.34732 Eigenvalues --- 0.37332 0.37805 0.39688 0.53183 0.57206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.14967120D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31194 -0.29888 -0.09338 0.08893 -0.00861 Iteration 1 RMS(Cart)= 0.00037581 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05934 0.00000 -0.00001 0.00001 0.00000 2.05934 R2 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R3 2.06363 0.00000 -0.00001 0.00001 -0.00001 2.06362 R4 2.88594 0.00001 0.00000 0.00002 0.00003 2.88597 R5 2.89452 -0.00001 -0.00005 -0.00003 -0.00008 2.89444 R6 2.88480 0.00000 -0.00003 0.00001 -0.00001 2.88478 R7 2.70232 0.00002 0.00005 0.00003 0.00009 2.70240 R8 2.06259 0.00000 0.00000 0.00002 0.00001 2.06260 R9 2.06481 0.00001 0.00000 0.00001 0.00002 2.06483 R10 2.88742 0.00000 -0.00001 0.00001 0.00000 2.88742 R11 2.06214 0.00000 0.00000 0.00001 0.00000 2.06214 R12 2.06304 0.00000 -0.00001 0.00002 0.00001 2.06304 R13 2.86029 0.00001 0.00001 0.00002 0.00003 2.86031 R14 2.05304 0.00000 -0.00002 0.00002 0.00000 2.05304 R15 2.05958 0.00000 -0.00003 0.00000 -0.00003 2.05955 R16 2.73940 0.00004 0.00008 0.00009 0.00017 2.73957 R17 2.06113 0.00000 -0.00001 0.00002 0.00001 2.06114 R18 2.05782 0.00000 -0.00001 0.00002 0.00001 2.05783 R19 2.06330 0.00000 0.00000 0.00001 0.00001 2.06331 R20 1.81063 0.00000 -0.00002 0.00002 0.00000 1.81063 R21 2.45724 -0.00005 -0.00007 -0.00002 -0.00009 2.45714 A1 1.89775 0.00000 0.00000 0.00000 -0.00001 1.89774 A2 1.89020 0.00000 0.00001 0.00000 0.00001 1.89020 A3 1.92557 0.00000 -0.00004 -0.00001 -0.00005 1.92552 A4 1.88184 0.00000 0.00000 0.00000 0.00000 1.88183 A5 1.94006 0.00000 0.00003 0.00001 0.00004 1.94010 A6 1.92706 0.00000 0.00001 0.00000 0.00001 1.92708 A7 1.90667 0.00000 0.00000 0.00004 0.00004 1.90672 A8 1.92505 0.00001 0.00004 0.00004 0.00008 1.92513 A9 1.90659 0.00000 -0.00004 0.00003 -0.00001 1.90658 A10 1.95968 -0.00001 0.00000 -0.00006 -0.00006 1.95962 A11 1.84702 0.00000 0.00001 -0.00005 -0.00004 1.84698 A12 1.91683 0.00000 -0.00002 0.00000 -0.00003 1.91680 A13 1.87969 0.00000 -0.00002 0.00003 0.00001 1.87970 A14 1.87081 0.00001 0.00005 0.00004 0.00008 1.87090 A15 2.05075 -0.00002 0.00006 -0.00012 -0.00006 2.05068 A16 1.86175 0.00000 -0.00004 0.00002 -0.00002 1.86173 A17 1.88258 0.00001 0.00000 0.00005 0.00004 1.88262 A18 1.90977 0.00000 -0.00005 0.00001 -0.00004 1.90972 A19 1.92972 0.00000 0.00004 -0.00003 0.00000 1.92972 A20 1.88296 0.00001 -0.00004 0.00006 0.00002 1.88298 A21 1.99508 -0.00001 0.00001 -0.00005 -0.00003 1.99504 A22 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A23 1.91002 0.00001 0.00002 0.00002 0.00004 1.91005 A24 1.88455 0.00000 -0.00002 0.00000 -0.00002 1.88453 A25 1.97923 0.00000 0.00001 0.00001 0.00002 1.97925 A26 1.95805 0.00000 -0.00001 0.00005 0.00004 1.95809 A27 1.86300 0.00000 0.00000 0.00000 -0.00001 1.86300 A28 1.89775 0.00000 0.00011 -0.00001 0.00010 1.89785 A29 1.88175 0.00000 -0.00008 -0.00002 -0.00011 1.88164 A30 1.87978 0.00000 -0.00003 -0.00002 -0.00005 1.87973 A31 1.93750 0.00000 0.00001 0.00002 0.00003 1.93753 A32 1.93853 0.00000 0.00002 -0.00002 0.00000 1.93853 A33 1.92454 0.00000 0.00001 0.00001 0.00003 1.92456 A34 1.89537 0.00000 -0.00001 -0.00001 -0.00001 1.89536 A35 1.88154 0.00000 -0.00002 -0.00001 -0.00004 1.88151 A36 1.88455 0.00000 -0.00001 0.00000 0.00000 1.88455 A37 1.89899 0.00000 0.00000 0.00000 0.00000 1.89898 A38 1.95141 0.00000 0.00000 0.00002 0.00003 1.95143 D1 0.97198 0.00000 0.00012 -0.00004 0.00009 0.97207 D2 3.13390 0.00000 0.00015 -0.00006 0.00010 3.13400 D3 -1.04087 0.00000 0.00013 -0.00002 0.00011 -1.04075 D4 -1.13471 0.00000 0.00014 -0.00003 0.00010 -1.13461 D5 1.02721 0.00000 0.00017 -0.00006 0.00011 1.02732 D6 3.13563 0.00000 0.00014 -0.00001 0.00013 3.13575 D7 3.06078 0.00000 0.00011 -0.00004 0.00007 3.06085 D8 -1.06048 0.00000 0.00014 -0.00007 0.00008 -1.06040 D9 1.04794 0.00000 0.00012 -0.00002 0.00009 1.04803 D10 0.88660 0.00000 0.00011 -0.00014 -0.00003 0.88656 D11 -1.11095 0.00000 0.00014 -0.00019 -0.00005 -1.11100 D12 3.01496 0.00000 0.00013 -0.00014 -0.00002 3.01495 D13 -1.25477 0.00000 0.00005 -0.00018 -0.00013 -1.25489 D14 3.03087 -0.00001 0.00009 -0.00023 -0.00015 3.03072 D15 0.87360 0.00000 0.00007 -0.00018 -0.00011 0.87349 D16 2.93734 0.00000 0.00007 -0.00011 -0.00004 2.93730 D17 0.93979 0.00000 0.00011 -0.00016 -0.00006 0.93973 D18 -1.21748 0.00000 0.00009 -0.00011 -0.00002 -1.21751 D19 -1.14106 0.00000 0.00013 0.00009 0.00022 -1.14084 D20 3.03142 0.00000 0.00012 0.00010 0.00022 3.03164 D21 0.94297 0.00000 0.00011 0.00010 0.00021 0.94318 D22 0.98990 0.00000 0.00016 0.00013 0.00029 0.99019 D23 -1.12081 0.00000 0.00016 0.00014 0.00029 -1.12052 D24 3.07393 0.00000 0.00014 0.00014 0.00028 3.07421 D25 3.03985 0.00000 0.00016 0.00003 0.00019 3.04004 D26 0.92914 0.00000 0.00016 0.00003 0.00019 0.92933 D27 -1.15931 0.00000 0.00014 0.00003 0.00018 -1.15913 D28 -1.07608 0.00000 -0.00049 -0.00043 -0.00093 -1.07700 D29 -3.12687 -0.00001 -0.00049 -0.00047 -0.00096 -3.12783 D30 1.03735 0.00000 -0.00048 -0.00036 -0.00085 1.03650 D31 -1.07433 0.00000 0.00009 -0.00036 -0.00028 -1.07461 D32 -3.09672 0.00000 0.00010 -0.00038 -0.00029 -3.09701 D33 1.09019 0.00000 0.00015 -0.00040 -0.00025 1.08993 D34 1.05254 0.00000 0.00010 -0.00038 -0.00028 1.05226 D35 -0.96985 0.00000 0.00011 -0.00040 -0.00029 -0.97013 D36 -3.06612 0.00000 0.00016 -0.00041 -0.00025 -3.06638 D37 3.07140 0.00000 0.00002 -0.00033 -0.00031 3.07109 D38 1.04901 0.00000 0.00003 -0.00035 -0.00032 1.04870 D39 -1.04727 0.00000 0.00008 -0.00037 -0.00028 -1.04755 D40 -1.24990 -0.00001 -0.00053 -0.00033 -0.00086 -1.25077 D41 0.90858 0.00000 -0.00039 -0.00030 -0.00069 0.90789 D42 2.96373 0.00000 -0.00043 -0.00030 -0.00074 2.96299 D43 0.92512 -0.00001 -0.00046 -0.00039 -0.00086 0.92426 D44 3.08360 0.00000 -0.00032 -0.00037 -0.00068 3.08292 D45 -1.14443 0.00000 -0.00036 -0.00037 -0.00073 -1.14516 D46 2.93789 -0.00001 -0.00047 -0.00038 -0.00085 2.93704 D47 -1.18681 0.00000 -0.00032 -0.00035 -0.00068 -1.18749 D48 0.86834 0.00000 -0.00037 -0.00035 -0.00072 0.86761 D49 3.08246 0.00000 0.00003 -0.00001 0.00001 3.08247 D50 0.95032 0.00000 0.00007 -0.00001 0.00006 0.95037 D51 -1.09476 0.00000 0.00000 0.00003 0.00003 -1.09473 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001891 0.001800 NO RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-2.299987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.000595 0.017615 -1.733890 2 6 0 -3.057714 0.031097 -0.645715 3 1 0 -3.530192 0.962231 -0.331340 4 1 0 -3.698305 -0.793382 -0.325729 5 6 0 -1.663257 -0.111567 -0.039540 6 6 0 -0.755979 0.990245 -0.595308 7 1 0 -1.273901 1.942479 -0.467490 8 1 0 -0.667525 0.823562 -1.671551 9 6 0 0.638510 1.129672 0.013465 10 1 0 0.570743 1.367772 1.076252 11 1 0 1.127914 1.982280 -0.461282 12 6 0 1.524949 -0.082555 -0.175627 13 1 0 1.226987 -0.933737 0.430193 14 1 0 1.576910 -0.395891 -1.218186 15 6 0 -1.742709 -0.081811 1.484661 16 1 0 -2.084749 0.891186 1.839532 17 1 0 -0.772325 -0.292910 1.931448 18 1 0 -2.448819 -0.834341 1.841387 19 8 0 -1.085963 -1.346699 -0.471077 20 1 0 -1.630308 -2.069107 -0.155072 21 8 0 2.859535 0.307984 0.234295 22 8 0 3.693152 -0.688301 0.177842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089756 0.000000 3 H 1.771982 1.090449 0.000000 4 H 1.768455 1.092023 1.763653 0.000000 5 C 2.162402 1.527190 2.173392 2.165224 0.000000 6 C 2.698274 2.494091 2.786884 3.451273 1.531673 7 H 2.879295 2.620522 2.463792 3.658247 2.133974 8 H 2.469140 2.719070 3.163899 3.689360 2.128241 9 C 4.187244 3.911964 4.186288 4.756171 2.615649 10 H 4.740704 4.232914 4.354703 4.986071 2.902446 11 H 4.745949 4.621754 4.770255 5.569117 3.514641 12 C 4.787355 4.608112 5.164327 5.273537 3.191241 13 H 4.843633 4.521852 5.177391 4.984940 3.041402 14 H 4.624986 4.689326 5.358496 5.364921 3.459586 15 C 3.457056 2.506091 2.753721 2.758298 1.526561 16 H 3.790943 2.804081 2.609030 3.182718 2.171194 17 H 4.300735 3.459734 3.781722 3.729167 2.170586 18 H 3.716570 2.702853 3.019567 2.501857 2.162729 19 O 2.668683 2.411767 3.365255 2.674251 1.430050 20 H 2.953771 2.586324 3.581849 2.435818 1.961223 21 O 6.188634 5.988733 6.447991 6.673223 4.550457 22 O 6.997092 6.838857 7.426993 7.409337 5.391753 6 7 8 9 10 6 C 0.000000 7 H 1.091481 0.000000 8 H 1.092660 1.751979 0.000000 9 C 1.527954 2.132907 2.153767 0.000000 10 H 2.167217 2.473083 3.062660 1.091237 0.000000 11 H 2.133342 2.402153 2.455805 1.091715 1.747018 12 C 2.555321 3.466917 2.804599 1.513613 2.140364 13 H 2.947119 3.915724 3.330856 2.185777 2.478909 14 H 2.784191 3.762797 2.594243 2.173684 3.063874 15 C 2.539530 2.851039 3.455054 3.049969 2.760461 16 H 2.775589 2.661775 3.786925 3.287482 2.803813 17 H 2.833947 3.317145 3.773473 2.773599 2.300664 18 H 3.483146 3.797641 4.273451 4.090262 3.814771 19 O 2.363394 3.294545 2.515206 3.056305 3.536559 20 H 3.212148 4.039487 3.405025 3.925318 4.262970 21 O 3.771692 4.499930 4.042057 2.378421 2.659062 22 O 4.817680 5.657656 4.972071 3.558494 3.844999 11 12 13 14 15 11 H 0.000000 12 C 2.121976 0.000000 13 H 3.050852 1.086420 0.000000 14 H 2.535784 1.089866 1.768864 0.000000 15 C 4.035795 3.665262 3.264472 4.292308 0.000000 16 H 4.099444 4.247230 4.035366 4.941048 1.090710 17 H 3.809535 3.124337 2.581022 3.930612 1.088957 18 H 5.101829 4.519332 3.938641 5.075404 1.091854 19 O 3.997931 2.915855 2.516459 2.924569 2.419953 20 H 4.910732 3.728600 3.129814 3.770426 2.578896 21 O 2.507111 1.449716 2.060452 2.061618 4.784977 22 O 3.757782 2.278810 2.491162 2.552034 5.623539 16 17 18 19 20 16 H 0.000000 17 H 1.770026 0.000000 18 H 1.763517 1.764055 0.000000 19 O 3.368177 2.642152 2.732650 0.000000 20 H 3.598374 2.871337 2.486052 0.958146 0.000000 21 O 5.230952 4.053617 5.662709 4.336183 5.095180 22 O 6.216119 4.813725 6.364944 4.867702 5.509690 21 22 21 O 0.000000 22 O 1.300265 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.043593 -0.213957 -1.620930 2 6 0 3.062279 -0.097739 -0.537550 3 1 0 3.522342 -0.983405 -0.098213 4 1 0 3.692098 0.760926 -0.295609 5 6 0 1.647468 0.111690 -0.002051 6 6 0 0.759137 -1.051208 -0.454332 7 1 0 1.271173 -1.979872 -0.196004 8 1 0 0.708884 -1.013990 -1.545201 9 6 0 -0.656111 -1.121556 0.117306 10 1 0 -0.626136 -1.231348 1.202592 11 1 0 -1.129409 -2.026090 -0.269540 12 6 0 -1.533985 0.056824 -0.245711 13 1 0 -1.256634 0.974938 0.264635 14 1 0 -1.548793 0.243772 -1.319321 15 6 0 1.673075 0.263678 1.516709 16 1 0 2.001307 -0.659140 1.996624 17 1 0 0.687770 0.523413 1.900817 18 1 0 2.366996 1.055478 1.805970 19 8 0 1.087122 1.284934 -0.597496 20 1 0 1.620782 2.041482 -0.350745 21 8 0 -2.882631 -0.286319 0.160593 22 8 0 -3.712634 0.693592 -0.043260 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5011173 0.7158205 0.6919833 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.5088758560 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4938690477 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r003-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 0.000004 -0.000010 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045481824 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000577 0.000000040 -0.000002326 2 6 0.000002889 -0.000002853 0.000002492 3 1 0.000000854 0.000001482 0.000000485 4 1 -0.000000762 -0.000001052 0.000000190 5 6 -0.000002284 -0.000003273 -0.000001228 6 6 0.000001122 0.000004393 -0.000006503 7 1 0.000001233 0.000001561 0.000000033 8 1 -0.000000119 -0.000000646 -0.000000160 9 6 0.000005918 -0.000001337 0.000003340 10 1 -0.000002459 0.000001287 -0.000000569 11 1 0.000004637 -0.000000454 0.000000814 12 6 -0.000010943 0.000002376 -0.000011663 13 1 0.000003027 -0.000006012 0.000001677 14 1 -0.000000570 -0.000005190 0.000002399 15 6 -0.000003791 -0.000001122 0.000001585 16 1 -0.000000267 0.000002272 0.000000090 17 1 -0.000001348 -0.000000631 0.000001376 18 1 -0.000001810 0.000000117 0.000000849 19 8 0.000001478 0.000005816 0.000000105 20 1 -0.000003366 -0.000002920 0.000001597 21 8 0.000014089 0.000003078 0.000005213 22 8 -0.000008103 0.000003068 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014089 RMS 0.000003772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010702 RMS 0.000002716 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.03D-08 DEPred=-2.30D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 3.03D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00224 0.00247 0.00302 0.00303 0.00420 Eigenvalues --- 0.00526 0.00793 0.03269 0.03603 0.04398 Eigenvalues --- 0.04714 0.04893 0.05161 0.05418 0.05476 Eigenvalues --- 0.05494 0.05553 0.05579 0.06457 0.06929 Eigenvalues --- 0.08639 0.09030 0.11310 0.12436 0.12639 Eigenvalues --- 0.13527 0.15867 0.15965 0.16000 0.16005 Eigenvalues --- 0.16012 0.16027 0.16381 0.16467 0.17243 Eigenvalues --- 0.22809 0.23024 0.27073 0.27991 0.28748 Eigenvalues --- 0.29290 0.30648 0.30985 0.33503 0.33995 Eigenvalues --- 0.34003 0.34043 0.34099 0.34135 0.34192 Eigenvalues --- 0.34250 0.34299 0.34329 0.34559 0.34761 Eigenvalues --- 0.37399 0.38102 0.40357 0.53581 0.55791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.95845929D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84204 0.34120 -0.24717 0.02920 0.03473 Iteration 1 RMS(Cart)= 0.00034065 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R2 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R3 2.06362 0.00000 0.00000 0.00000 0.00000 2.06363 R4 2.88597 0.00000 -0.00001 0.00000 -0.00001 2.88596 R5 2.89444 0.00001 -0.00001 0.00003 0.00001 2.89446 R6 2.88478 0.00000 -0.00001 0.00002 0.00001 2.88479 R7 2.70240 0.00000 0.00001 0.00000 0.00001 2.70241 R8 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R9 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R10 2.88742 0.00000 0.00000 0.00001 0.00001 2.88743 R11 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.86031 0.00000 0.00001 -0.00001 0.00000 2.86031 R14 2.05304 0.00000 -0.00001 0.00001 0.00000 2.05304 R15 2.05955 0.00000 -0.00001 0.00000 -0.00001 2.05954 R16 2.73957 0.00001 0.00003 0.00002 0.00005 2.73962 R17 2.06114 0.00000 0.00000 0.00001 0.00000 2.06115 R18 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R19 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R20 1.81063 0.00000 -0.00001 0.00001 0.00000 1.81064 R21 2.45714 -0.00001 -0.00002 -0.00001 -0.00003 2.45711 A1 1.89774 0.00000 0.00000 0.00000 0.00000 1.89775 A2 1.89020 0.00000 0.00001 0.00000 0.00001 1.89021 A3 1.92552 0.00000 -0.00001 0.00000 -0.00001 1.92551 A4 1.88183 0.00000 -0.00001 0.00001 0.00000 1.88183 A5 1.94010 0.00000 0.00000 -0.00001 0.00000 1.94009 A6 1.92708 0.00000 0.00001 0.00000 0.00001 1.92708 A7 1.90672 0.00000 0.00000 0.00000 0.00001 1.90672 A8 1.92513 0.00000 0.00000 -0.00001 -0.00001 1.92512 A9 1.90658 0.00000 -0.00001 -0.00001 -0.00002 1.90656 A10 1.95962 0.00001 0.00000 0.00002 0.00002 1.95964 A11 1.84698 0.00000 0.00002 -0.00001 0.00000 1.84698 A12 1.91680 0.00000 -0.00002 0.00001 -0.00001 1.91680 A13 1.87970 0.00000 -0.00001 0.00001 0.00000 1.87970 A14 1.87090 0.00000 0.00002 -0.00001 0.00001 1.87091 A15 2.05068 0.00000 0.00002 -0.00001 0.00001 2.05069 A16 1.86173 0.00000 -0.00001 0.00000 -0.00001 1.86172 A17 1.88262 0.00000 0.00000 0.00000 0.00000 1.88263 A18 1.90972 0.00000 -0.00002 0.00000 -0.00002 1.90970 A19 1.92972 0.00000 0.00001 -0.00001 0.00000 1.92972 A20 1.88298 0.00000 -0.00002 0.00003 0.00001 1.88299 A21 1.99504 0.00000 0.00001 0.00000 0.00001 1.99505 A22 1.85559 0.00000 0.00000 -0.00001 -0.00001 1.85558 A23 1.91005 0.00000 0.00001 0.00003 0.00004 1.91009 A24 1.88453 0.00000 -0.00002 -0.00003 -0.00005 1.88448 A25 1.97925 0.00001 0.00000 0.00003 0.00004 1.97928 A26 1.95809 0.00000 -0.00001 0.00004 0.00003 1.95812 A27 1.86300 -0.00001 0.00000 -0.00003 -0.00003 1.86297 A28 1.89785 0.00000 0.00004 -0.00003 0.00000 1.89785 A29 1.88164 0.00000 -0.00003 -0.00001 -0.00004 1.88160 A30 1.87973 0.00000 -0.00001 0.00000 -0.00001 1.87972 A31 1.93753 0.00000 0.00000 0.00000 0.00001 1.93753 A32 1.93853 0.00000 0.00000 0.00001 0.00001 1.93853 A33 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A34 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A35 1.88151 0.00000 0.00000 -0.00001 -0.00001 1.88150 A36 1.88455 0.00000 0.00000 0.00000 -0.00001 1.88454 A37 1.89898 0.00000 0.00000 0.00000 -0.00001 1.89898 A38 1.95143 -0.00001 0.00002 -0.00005 -0.00003 1.95140 D1 0.97207 0.00000 0.00008 -0.00010 -0.00002 0.97205 D2 3.13400 0.00000 0.00009 -0.00008 0.00001 3.13401 D3 -1.04075 0.00000 0.00007 -0.00008 -0.00002 -1.04077 D4 -1.13461 0.00000 0.00009 -0.00010 -0.00001 -1.13462 D5 1.02732 0.00000 0.00010 -0.00008 0.00001 1.02734 D6 3.13575 0.00000 0.00007 -0.00008 -0.00001 3.13574 D7 3.06085 0.00000 0.00009 -0.00010 -0.00001 3.06084 D8 -1.06040 0.00000 0.00010 -0.00009 0.00002 -1.06039 D9 1.04803 0.00000 0.00008 -0.00009 -0.00001 1.04802 D10 0.88656 0.00000 0.00016 0.00016 0.00032 0.88688 D11 -1.11100 0.00000 0.00017 0.00015 0.00032 -1.11068 D12 3.01495 0.00000 0.00016 0.00016 0.00032 3.01527 D13 -1.25489 0.00000 0.00015 0.00016 0.00031 -1.25459 D14 3.03072 0.00000 0.00016 0.00015 0.00031 3.03103 D15 0.87349 0.00000 0.00015 0.00017 0.00032 0.87380 D16 2.93730 0.00000 0.00015 0.00015 0.00030 2.93760 D17 0.93973 0.00000 0.00016 0.00014 0.00030 0.94004 D18 -1.21751 0.00000 0.00016 0.00015 0.00031 -1.21720 D19 -1.14084 0.00000 0.00003 -0.00012 -0.00010 -1.14094 D20 3.03164 0.00000 0.00002 -0.00013 -0.00011 3.03153 D21 0.94318 0.00000 0.00003 -0.00013 -0.00010 0.94308 D22 0.99019 0.00000 0.00003 -0.00011 -0.00008 0.99011 D23 -1.12052 0.00000 0.00003 -0.00012 -0.00009 -1.12061 D24 3.07421 0.00000 0.00004 -0.00012 -0.00008 3.07412 D25 3.04004 0.00000 0.00005 -0.00011 -0.00006 3.03997 D26 0.92933 0.00000 0.00004 -0.00012 -0.00008 0.92926 D27 -1.15913 0.00000 0.00005 -0.00012 -0.00007 -1.15920 D28 -1.07700 0.00000 0.00027 -0.00019 0.00007 -1.07693 D29 -3.12783 0.00000 0.00026 -0.00019 0.00007 -3.12776 D30 1.03650 0.00000 0.00026 -0.00021 0.00005 1.03655 D31 -1.07461 0.00000 0.00014 -0.00001 0.00013 -1.07448 D32 -3.09701 0.00000 0.00015 -0.00001 0.00014 -3.09687 D33 1.08993 0.00000 0.00018 0.00001 0.00018 1.09012 D34 1.05226 0.00000 0.00014 -0.00001 0.00014 1.05240 D35 -0.97013 0.00000 0.00015 0.00000 0.00014 -0.96999 D36 -3.06638 0.00000 0.00017 0.00001 0.00019 -3.06619 D37 3.07109 0.00000 0.00012 0.00000 0.00012 3.07121 D38 1.04870 0.00000 0.00012 0.00000 0.00013 1.04882 D39 -1.04755 0.00000 0.00015 0.00002 0.00017 -1.04738 D40 -1.25077 0.00000 -0.00019 -0.00017 -0.00037 -1.25114 D41 0.90789 0.00000 -0.00015 -0.00016 -0.00031 0.90758 D42 2.96299 0.00000 -0.00016 -0.00016 -0.00032 2.96267 D43 0.92426 0.00000 -0.00016 -0.00018 -0.00034 0.92393 D44 3.08292 0.00000 -0.00012 -0.00016 -0.00028 3.08264 D45 -1.14516 0.00000 -0.00013 -0.00016 -0.00029 -1.14545 D46 2.93704 0.00000 -0.00016 -0.00019 -0.00035 2.93669 D47 -1.18749 0.00000 -0.00012 -0.00017 -0.00029 -1.18778 D48 0.86761 0.00000 -0.00013 -0.00017 -0.00030 0.86731 D49 3.08247 0.00000 0.00005 -0.00004 0.00001 3.08248 D50 0.95037 0.00000 0.00006 -0.00006 0.00001 0.95038 D51 -1.09473 0.00000 0.00004 -0.00001 0.00003 -1.09470 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001543 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-5.664843D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.092 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5272 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5317 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5266 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4301 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0927 -DE/DX = 0.0 ! ! R10 R(6,9) 1.528 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5136 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0864 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0899 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4497 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R18 R(15,17) 1.089 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0919 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9581 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3003 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7328 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3006 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3242 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.8212 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1595 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4133 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2469 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3018 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.239 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.2777 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.8241 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8247 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6988 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.1944 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.4954 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6692 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.8664 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4191 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.5649 -DE/DX = 0.0 ! ! A20 A(6,9,11) 107.8867 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.3075 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3176 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.438 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.9755 -DE/DX = 0.0 ! ! A25 A(9,12,13) 113.4025 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.1901 -DE/DX = 0.0 ! ! A27 A(9,12,21) 106.7418 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.7387 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.8102 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.7008 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.0121 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.0693 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2694 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5958 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.8025 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9768 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.8038 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.8088 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.6953 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.5649 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -59.6307 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.0085 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.8612 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 179.6655 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.3737 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.7566 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 60.0477 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 50.7964 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -63.6556 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 172.7437 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -71.9002 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 173.6477 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 50.047 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 168.2949 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 53.8428 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -69.7579 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.3654 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.7001 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.0401 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.7336 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.2009 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.1391 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.1812 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.2468 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.4133 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -61.7078 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -179.2115 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 59.3871 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -61.5706 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.4455 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 62.4486 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 60.2903 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -55.5846 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -175.6905 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 175.9608 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 60.0858 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -60.0201 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -71.6637 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 52.018 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 169.7669 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 52.9563 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 176.6381 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -65.613 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 168.28 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -68.0383 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 49.7107 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 176.6125 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 54.4524 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -62.7235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.000595 0.017615 -1.733890 2 6 0 -3.057714 0.031097 -0.645715 3 1 0 -3.530192 0.962231 -0.331340 4 1 0 -3.698305 -0.793382 -0.325729 5 6 0 -1.663257 -0.111567 -0.039540 6 6 0 -0.755979 0.990245 -0.595308 7 1 0 -1.273901 1.942479 -0.467490 8 1 0 -0.667525 0.823562 -1.671551 9 6 0 0.638510 1.129672 0.013465 10 1 0 0.570743 1.367772 1.076252 11 1 0 1.127914 1.982280 -0.461282 12 6 0 1.524949 -0.082555 -0.175627 13 1 0 1.226987 -0.933737 0.430193 14 1 0 1.576910 -0.395891 -1.218186 15 6 0 -1.742709 -0.081811 1.484661 16 1 0 -2.084749 0.891186 1.839532 17 1 0 -0.772325 -0.292910 1.931448 18 1 0 -2.448819 -0.834341 1.841387 19 8 0 -1.085963 -1.346699 -0.471077 20 1 0 -1.630308 -2.069107 -0.155072 21 8 0 2.859535 0.307984 0.234295 22 8 0 3.693152 -0.688301 0.177842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089756 0.000000 3 H 1.771982 1.090449 0.000000 4 H 1.768455 1.092023 1.763653 0.000000 5 C 2.162402 1.527190 2.173392 2.165224 0.000000 6 C 2.698274 2.494091 2.786884 3.451273 1.531673 7 H 2.879295 2.620522 2.463792 3.658247 2.133974 8 H 2.469140 2.719070 3.163899 3.689360 2.128241 9 C 4.187244 3.911964 4.186288 4.756171 2.615649 10 H 4.740704 4.232914 4.354703 4.986071 2.902446 11 H 4.745949 4.621754 4.770255 5.569117 3.514641 12 C 4.787355 4.608112 5.164327 5.273537 3.191241 13 H 4.843633 4.521852 5.177391 4.984940 3.041402 14 H 4.624986 4.689326 5.358496 5.364921 3.459586 15 C 3.457056 2.506091 2.753721 2.758298 1.526561 16 H 3.790943 2.804081 2.609030 3.182718 2.171194 17 H 4.300735 3.459734 3.781722 3.729167 2.170586 18 H 3.716570 2.702853 3.019567 2.501857 2.162729 19 O 2.668683 2.411767 3.365255 2.674251 1.430050 20 H 2.953771 2.586324 3.581849 2.435818 1.961223 21 O 6.188634 5.988733 6.447991 6.673223 4.550457 22 O 6.997092 6.838857 7.426993 7.409337 5.391753 6 7 8 9 10 6 C 0.000000 7 H 1.091481 0.000000 8 H 1.092660 1.751979 0.000000 9 C 1.527954 2.132907 2.153767 0.000000 10 H 2.167217 2.473083 3.062660 1.091237 0.000000 11 H 2.133342 2.402153 2.455805 1.091715 1.747018 12 C 2.555321 3.466917 2.804599 1.513613 2.140364 13 H 2.947119 3.915724 3.330856 2.185777 2.478909 14 H 2.784191 3.762797 2.594243 2.173684 3.063874 15 C 2.539530 2.851039 3.455054 3.049969 2.760461 16 H 2.775589 2.661775 3.786925 3.287482 2.803813 17 H 2.833947 3.317145 3.773473 2.773599 2.300664 18 H 3.483146 3.797641 4.273451 4.090262 3.814771 19 O 2.363394 3.294545 2.515206 3.056305 3.536559 20 H 3.212148 4.039487 3.405025 3.925318 4.262970 21 O 3.771692 4.499930 4.042057 2.378421 2.659062 22 O 4.817680 5.657656 4.972071 3.558494 3.844999 11 12 13 14 15 11 H 0.000000 12 C 2.121976 0.000000 13 H 3.050852 1.086420 0.000000 14 H 2.535784 1.089866 1.768864 0.000000 15 C 4.035795 3.665262 3.264472 4.292308 0.000000 16 H 4.099444 4.247230 4.035366 4.941048 1.090710 17 H 3.809535 3.124337 2.581022 3.930612 1.088957 18 H 5.101829 4.519332 3.938641 5.075404 1.091854 19 O 3.997931 2.915855 2.516459 2.924569 2.419953 20 H 4.910732 3.728600 3.129814 3.770426 2.578896 21 O 2.507111 1.449716 2.060452 2.061618 4.784977 22 O 3.757782 2.278810 2.491162 2.552034 5.623539 16 17 18 19 20 16 H 0.000000 17 H 1.770026 0.000000 18 H 1.763517 1.764055 0.000000 19 O 3.368177 2.642152 2.732650 0.000000 20 H 3.598374 2.871337 2.486052 0.958146 0.000000 21 O 5.230952 4.053617 5.662709 4.336183 5.095180 22 O 6.216119 4.813725 6.364944 4.867702 5.509690 21 22 21 O 0.000000 22 O 1.300265 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.043593 -0.213957 -1.620930 2 6 0 3.062279 -0.097739 -0.537550 3 1 0 3.522342 -0.983405 -0.098213 4 1 0 3.692098 0.760926 -0.295609 5 6 0 1.647468 0.111690 -0.002051 6 6 0 0.759137 -1.051208 -0.454332 7 1 0 1.271173 -1.979872 -0.196004 8 1 0 0.708884 -1.013990 -1.545201 9 6 0 -0.656111 -1.121556 0.117306 10 1 0 -0.626136 -1.231348 1.202592 11 1 0 -1.129409 -2.026090 -0.269540 12 6 0 -1.533985 0.056824 -0.245711 13 1 0 -1.256634 0.974938 0.264635 14 1 0 -1.548793 0.243772 -1.319321 15 6 0 1.673075 0.263678 1.516709 16 1 0 2.001307 -0.659140 1.996624 17 1 0 0.687770 0.523413 1.900817 18 1 0 2.366996 1.055478 1.805970 19 8 0 1.087122 1.284934 -0.597496 20 1 0 1.620782 2.041482 -0.350745 21 8 0 -2.882631 -0.286319 0.160593 22 8 0 -3.712634 0.693592 -0.043260 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5011173 0.7158205 0.6919833 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36393 -19.31104 -19.26057 -10.35697 -10.33811 Alpha occ. eigenvalues -- -10.29648 -10.29497 -10.28603 -10.28427 -1.29800 Alpha occ. eigenvalues -- -1.13908 -0.98131 -0.91666 -0.86122 -0.80461 Alpha occ. eigenvalues -- -0.77806 -0.72167 -0.66793 -0.61484 -0.61083 Alpha occ. eigenvalues -- -0.59044 -0.56913 -0.56611 -0.53941 -0.52393 Alpha occ. eigenvalues -- -0.50674 -0.49832 -0.49400 -0.46427 -0.45604 Alpha occ. eigenvalues -- -0.44861 -0.44089 -0.42964 -0.40452 -0.37244 Alpha occ. eigenvalues -- -0.35770 -0.35439 Alpha virt. eigenvalues -- 0.02367 0.03277 0.03555 0.04127 0.05247 Alpha virt. eigenvalues -- 0.05387 0.05467 0.05742 0.06106 0.07690 Alpha virt. eigenvalues -- 0.07877 0.08018 0.08618 0.09822 0.10596 Alpha virt. eigenvalues -- 0.10759 0.11281 0.11573 0.12008 0.12675 Alpha virt. eigenvalues -- 0.12952 0.13235 0.13603 0.14037 0.14364 Alpha virt. eigenvalues -- 0.14684 0.14884 0.15374 0.16052 0.16435 Alpha virt. eigenvalues -- 0.17088 0.17846 0.17878 0.18598 0.19190 Alpha virt. eigenvalues -- 0.19436 0.19921 0.20957 0.21451 0.21972 Alpha virt. eigenvalues -- 0.22161 0.22445 0.22896 0.23318 0.23995 Alpha virt. eigenvalues -- 0.24534 0.24679 0.25383 0.25616 0.26163 Alpha virt. eigenvalues -- 0.26371 0.26866 0.27195 0.27843 0.28331 Alpha virt. eigenvalues -- 0.28744 0.28854 0.29202 0.30207 0.31255 Alpha virt. eigenvalues -- 0.31546 0.31770 0.32324 0.32883 0.33135 Alpha virt. eigenvalues -- 0.33897 0.34524 0.34783 0.35365 0.35738 Alpha virt. eigenvalues -- 0.36273 0.36563 0.37212 0.37501 0.38007 Alpha virt. eigenvalues -- 0.38179 0.38498 0.39057 0.39269 0.39631 Alpha virt. eigenvalues -- 0.40264 0.40666 0.40863 0.41533 0.41733 Alpha virt. eigenvalues -- 0.42085 0.42692 0.42807 0.43427 0.44021 Alpha virt. eigenvalues -- 0.44959 0.45414 0.45624 0.46003 0.46206 Alpha virt. eigenvalues -- 0.46607 0.47121 0.47471 0.47811 0.48421 Alpha virt. eigenvalues -- 0.49188 0.49738 0.50198 0.50923 0.51273 Alpha virt. eigenvalues -- 0.51389 0.52542 0.52891 0.53376 0.53755 Alpha virt. eigenvalues -- 0.54865 0.54963 0.55333 0.55980 0.56222 Alpha virt. eigenvalues -- 0.56481 0.56965 0.57531 0.58313 0.59208 Alpha virt. eigenvalues -- 0.60066 0.60725 0.61164 0.61309 0.61817 Alpha virt. eigenvalues -- 0.62096 0.62952 0.63501 0.64159 0.64552 Alpha virt. eigenvalues -- 0.65483 0.66018 0.66452 0.67804 0.68444 Alpha virt. eigenvalues -- 0.68960 0.69205 0.69375 0.70521 0.71380 Alpha virt. eigenvalues -- 0.72394 0.73005 0.73291 0.73645 0.74812 Alpha virt. eigenvalues -- 0.75796 0.76280 0.76652 0.77081 0.77581 Alpha virt. eigenvalues -- 0.78699 0.79732 0.80100 0.80298 0.80884 Alpha virt. eigenvalues -- 0.81646 0.82079 0.82719 0.82992 0.83484 Alpha virt. eigenvalues -- 0.83945 0.84260 0.85312 0.86024 0.86262 Alpha virt. eigenvalues -- 0.86525 0.87616 0.88103 0.88562 0.88888 Alpha virt. eigenvalues -- 0.89435 0.90320 0.90526 0.91050 0.91304 Alpha virt. eigenvalues -- 0.91932 0.92300 0.92965 0.93599 0.94644 Alpha virt. eigenvalues -- 0.94974 0.95442 0.95991 0.96112 0.96981 Alpha virt. eigenvalues -- 0.97754 0.98097 0.98750 0.99852 1.00271 Alpha virt. eigenvalues -- 1.01800 1.02545 1.02719 1.03131 1.04258 Alpha virt. eigenvalues -- 1.05268 1.05463 1.06254 1.06404 1.07402 Alpha virt. eigenvalues -- 1.07621 1.08379 1.09253 1.09745 1.10357 Alpha virt. eigenvalues -- 1.11765 1.11825 1.12591 1.13016 1.13488 Alpha virt. eigenvalues -- 1.14358 1.14759 1.15774 1.15932 1.17775 Alpha virt. eigenvalues -- 1.18401 1.18707 1.19096 1.20305 1.20533 Alpha virt. eigenvalues -- 1.21047 1.21625 1.22802 1.23460 1.24394 Alpha virt. eigenvalues -- 1.24851 1.25315 1.27113 1.27475 1.27597 Alpha virt. eigenvalues -- 1.28647 1.29711 1.29984 1.31335 1.32524 Alpha virt. eigenvalues -- 1.33118 1.33652 1.34013 1.34440 1.35212 Alpha virt. eigenvalues -- 1.35646 1.35932 1.37260 1.38112 1.39308 Alpha virt. eigenvalues -- 1.40397 1.41629 1.42159 1.42649 1.43718 Alpha virt. eigenvalues -- 1.44730 1.45141 1.45423 1.46377 1.46599 Alpha virt. eigenvalues -- 1.47326 1.48053 1.48951 1.49454 1.49947 Alpha virt. eigenvalues -- 1.50604 1.51517 1.52147 1.53231 1.53433 Alpha virt. eigenvalues -- 1.54158 1.55291 1.56095 1.56159 1.56940 Alpha virt. eigenvalues -- 1.57240 1.57747 1.58440 1.59317 1.59982 Alpha virt. eigenvalues -- 1.60726 1.61359 1.61978 1.62152 1.63513 Alpha virt. eigenvalues -- 1.64031 1.64376 1.65420 1.65651 1.66439 Alpha virt. eigenvalues -- 1.66986 1.67634 1.68396 1.69486 1.69845 Alpha virt. eigenvalues -- 1.70324 1.71064 1.71914 1.72224 1.73110 Alpha virt. eigenvalues -- 1.73565 1.74328 1.75448 1.76639 1.77425 Alpha virt. eigenvalues -- 1.77777 1.78348 1.79012 1.79478 1.80876 Alpha virt. eigenvalues -- 1.81067 1.81677 1.82338 1.83297 1.84070 Alpha virt. eigenvalues -- 1.85639 1.85999 1.87309 1.88466 1.88678 Alpha virt. eigenvalues -- 1.90001 1.90662 1.90938 1.91618 1.92269 Alpha virt. eigenvalues -- 1.93598 1.94555 1.94959 1.95799 1.97862 Alpha virt. eigenvalues -- 1.98438 1.99313 2.00686 2.01164 2.02153 Alpha virt. eigenvalues -- 2.02450 2.03182 2.03707 2.04906 2.05796 Alpha virt. eigenvalues -- 2.06475 2.07326 2.08628 2.09743 2.10475 Alpha virt. eigenvalues -- 2.11426 2.11845 2.12134 2.13786 2.15182 Alpha virt. eigenvalues -- 2.16625 2.16952 2.17668 2.18757 2.18971 Alpha virt. eigenvalues -- 2.20123 2.20499 2.21085 2.22086 2.22921 Alpha virt. eigenvalues -- 2.23917 2.25366 2.26899 2.27683 2.28441 Alpha virt. eigenvalues -- 2.30325 2.31561 2.31931 2.32437 2.33662 Alpha virt. eigenvalues -- 2.33839 2.36227 2.37061 2.37385 2.39383 Alpha virt. eigenvalues -- 2.40775 2.41331 2.43005 2.44058 2.45262 Alpha virt. eigenvalues -- 2.47984 2.48933 2.49366 2.51072 2.52189 Alpha virt. eigenvalues -- 2.55503 2.55881 2.58181 2.59044 2.62216 Alpha virt. eigenvalues -- 2.62973 2.64011 2.64759 2.68160 2.69111 Alpha virt. eigenvalues -- 2.71808 2.72519 2.75593 2.77410 2.80571 Alpha virt. eigenvalues -- 2.82402 2.82908 2.83839 2.85446 2.86707 Alpha virt. eigenvalues -- 2.91818 2.94051 2.95624 2.97022 2.99337 Alpha virt. eigenvalues -- 3.01470 3.05022 3.05484 3.06678 3.08081 Alpha virt. eigenvalues -- 3.09962 3.13126 3.15963 3.16976 3.21035 Alpha virt. eigenvalues -- 3.21741 3.23422 3.24996 3.26891 3.29386 Alpha virt. eigenvalues -- 3.30920 3.31495 3.32702 3.33635 3.34976 Alpha virt. eigenvalues -- 3.36890 3.37331 3.38203 3.40302 3.40876 Alpha virt. eigenvalues -- 3.43331 3.45015 3.46731 3.48226 3.48932 Alpha virt. eigenvalues -- 3.50030 3.50557 3.51793 3.52198 3.53705 Alpha virt. eigenvalues -- 3.54968 3.55342 3.57150 3.58005 3.58724 Alpha virt. eigenvalues -- 3.60727 3.61191 3.61890 3.63660 3.64962 Alpha virt. eigenvalues -- 3.65682 3.66345 3.67383 3.67902 3.69396 Alpha virt. eigenvalues -- 3.70948 3.72251 3.73073 3.73849 3.74845 Alpha virt. eigenvalues -- 3.75505 3.77352 3.77688 3.79404 3.80123 Alpha virt. eigenvalues -- 3.81069 3.82735 3.83198 3.84570 3.85578 Alpha virt. eigenvalues -- 3.86650 3.88139 3.88784 3.90047 3.90704 Alpha virt. eigenvalues -- 3.93560 3.94497 3.95816 3.96632 3.97039 Alpha virt. eigenvalues -- 3.98934 3.99759 4.00422 4.00834 4.02566 Alpha virt. eigenvalues -- 4.03543 4.04219 4.05639 4.08265 4.08844 Alpha virt. eigenvalues -- 4.09445 4.11255 4.12087 4.12282 4.13352 Alpha virt. eigenvalues -- 4.14475 4.15069 4.16591 4.17548 4.19160 Alpha virt. eigenvalues -- 4.20406 4.21816 4.23580 4.25367 4.25562 Alpha virt. eigenvalues -- 4.27751 4.28963 4.33365 4.34101 4.34247 Alpha virt. eigenvalues -- 4.36520 4.38325 4.39542 4.40869 4.42341 Alpha virt. eigenvalues -- 4.44129 4.44416 4.44607 4.46764 4.47484 Alpha virt. eigenvalues -- 4.49307 4.49921 4.51388 4.52530 4.53620 Alpha virt. eigenvalues -- 4.56032 4.56750 4.57141 4.59876 4.60529 Alpha virt. eigenvalues -- 4.62480 4.64333 4.65191 4.66455 4.66720 Alpha virt. eigenvalues -- 4.69151 4.69770 4.72566 4.72659 4.73922 Alpha virt. eigenvalues -- 4.76547 4.77379 4.77931 4.78561 4.79313 Alpha virt. eigenvalues -- 4.81475 4.83127 4.85684 4.86145 4.87342 Alpha virt. eigenvalues -- 4.88462 4.89732 4.90971 4.93014 4.95752 Alpha virt. eigenvalues -- 4.97303 4.97757 5.02420 5.02793 5.04754 Alpha virt. eigenvalues -- 5.05427 5.07614 5.08910 5.10147 5.11544 Alpha virt. eigenvalues -- 5.11982 5.13750 5.14948 5.16295 5.16504 Alpha virt. eigenvalues -- 5.18034 5.19990 5.20918 5.22018 5.23912 Alpha virt. eigenvalues -- 5.25109 5.26112 5.26558 5.28640 5.29574 Alpha virt. eigenvalues -- 5.31398 5.33145 5.33903 5.35398 5.37778 Alpha virt. eigenvalues -- 5.39774 5.41761 5.44032 5.44660 5.45862 Alpha virt. eigenvalues -- 5.47231 5.50893 5.51327 5.52837 5.55767 Alpha virt. eigenvalues -- 5.57215 5.59050 5.62393 5.62866 5.65405 Alpha virt. eigenvalues -- 5.66393 5.70070 5.71439 5.77450 5.81171 Alpha virt. eigenvalues -- 5.82438 5.83338 5.84248 5.87268 5.90323 Alpha virt. eigenvalues -- 5.91949 5.94899 5.95558 5.97568 5.98738 Alpha virt. eigenvalues -- 6.01725 6.03308 6.04324 6.06329 6.09475 Alpha virt. eigenvalues -- 6.13260 6.14798 6.19137 6.21176 6.26562 Alpha virt. eigenvalues -- 6.28708 6.35168 6.40062 6.41868 6.44940 Alpha virt. eigenvalues -- 6.49343 6.50174 6.55635 6.59005 6.61697 Alpha virt. eigenvalues -- 6.62883 6.65080 6.67649 6.68899 6.71349 Alpha virt. eigenvalues -- 6.73560 6.74711 6.75498 6.78301 6.78875 Alpha virt. eigenvalues -- 6.83492 6.89740 6.92107 6.93621 7.05122 Alpha virt. eigenvalues -- 7.10687 7.16309 7.18299 7.19497 7.26043 Alpha virt. eigenvalues -- 7.27130 7.27895 7.34952 7.37946 7.44747 Alpha virt. eigenvalues -- 7.55700 7.66803 7.80489 7.95913 7.97784 Alpha virt. eigenvalues -- 8.28699 8.38993 13.23644 14.51263 16.83565 Alpha virt. eigenvalues -- 17.45726 17.64718 17.82490 17.97085 18.71669 Alpha virt. eigenvalues -- 19.47522 Beta occ. eigenvalues -- -19.35497 -19.29431 -19.26057 -10.35697 -10.33847 Beta occ. eigenvalues -- -10.29648 -10.29498 -10.28603 -10.28427 -1.26959 Beta occ. eigenvalues -- -1.13907 -0.95540 -0.91240 -0.85437 -0.80449 Beta occ. eigenvalues -- -0.77020 -0.71890 -0.66743 -0.60266 -0.59416 Beta occ. eigenvalues -- -0.58171 -0.55989 -0.55050 -0.53684 -0.51653 Beta occ. eigenvalues -- -0.49803 -0.49647 -0.48032 -0.46086 -0.44947 Beta occ. eigenvalues -- -0.44145 -0.43796 -0.42300 -0.40370 -0.37089 Beta occ. eigenvalues -- -0.33867 Beta virt. eigenvalues -- -0.02185 0.02370 0.03280 0.03562 0.04150 Beta virt. eigenvalues -- 0.05268 0.05391 0.05468 0.05825 0.06170 Beta virt. eigenvalues -- 0.07692 0.07963 0.08112 0.08761 0.09827 Beta virt. eigenvalues -- 0.10611 0.10783 0.11287 0.11582 0.12013 Beta virt. eigenvalues -- 0.12714 0.12991 0.13282 0.13616 0.14057 Beta virt. eigenvalues -- 0.14389 0.14741 0.14925 0.15443 0.16082 Beta virt. eigenvalues -- 0.16503 0.17099 0.17940 0.18071 0.18755 Beta virt. eigenvalues -- 0.19285 0.19530 0.20014 0.21021 0.21489 Beta virt. eigenvalues -- 0.22126 0.22196 0.22569 0.23014 0.23544 Beta virt. eigenvalues -- 0.24129 0.24585 0.25148 0.25446 0.25639 Beta virt. eigenvalues -- 0.26184 0.26569 0.27100 0.27295 0.28021 Beta virt. eigenvalues -- 0.28406 0.28767 0.28902 0.29277 0.30477 Beta virt. eigenvalues -- 0.31274 0.31608 0.31796 0.32378 0.32920 Beta virt. eigenvalues -- 0.33174 0.33971 0.34567 0.34823 0.35395 Beta virt. eigenvalues -- 0.35826 0.36303 0.36574 0.37229 0.37511 Beta virt. eigenvalues -- 0.38032 0.38208 0.38540 0.39066 0.39337 Beta virt. eigenvalues -- 0.39658 0.40278 0.40717 0.40897 0.41529 Beta virt. eigenvalues -- 0.41765 0.42099 0.42742 0.42881 0.43431 Beta virt. eigenvalues -- 0.44035 0.44974 0.45440 0.45652 0.46020 Beta virt. eigenvalues -- 0.46273 0.46624 0.47123 0.47512 0.47816 Beta virt. eigenvalues -- 0.48436 0.49193 0.49754 0.50233 0.50929 Beta virt. eigenvalues -- 0.51325 0.51434 0.52555 0.52909 0.53393 Beta virt. eigenvalues -- 0.53769 0.54871 0.54973 0.55374 0.55993 Beta virt. eigenvalues -- 0.56246 0.56492 0.56986 0.57579 0.58328 Beta virt. eigenvalues -- 0.59250 0.60096 0.60769 0.61176 0.61436 Beta virt. eigenvalues -- 0.61845 0.62126 0.63044 0.63572 0.64205 Beta virt. eigenvalues -- 0.64577 0.65522 0.66081 0.66503 0.67806 Beta virt. eigenvalues -- 0.68722 0.68994 0.69259 0.69443 0.70554 Beta virt. eigenvalues -- 0.71521 0.72434 0.73029 0.73321 0.73808 Beta virt. eigenvalues -- 0.74865 0.75928 0.76370 0.76699 0.77108 Beta virt. eigenvalues -- 0.77617 0.78789 0.79802 0.80240 0.80654 Beta virt. eigenvalues -- 0.81053 0.81681 0.82201 0.82777 0.83103 Beta virt. eigenvalues -- 0.83564 0.84072 0.84322 0.85408 0.86062 Beta virt. eigenvalues -- 0.86307 0.86571 0.87688 0.88163 0.88667 Beta virt. eigenvalues -- 0.88953 0.89534 0.90351 0.90584 0.91095 Beta virt. eigenvalues -- 0.91334 0.91950 0.92354 0.93035 0.93627 Beta virt. eigenvalues -- 0.94670 0.95010 0.95469 0.96067 0.96126 Beta virt. eigenvalues -- 0.97078 0.97771 0.98200 0.98780 0.99879 Beta virt. eigenvalues -- 1.00279 1.01828 1.02670 1.02759 1.03172 Beta virt. eigenvalues -- 1.04303 1.05366 1.05561 1.06325 1.06514 Beta virt. eigenvalues -- 1.07537 1.07720 1.08402 1.09346 1.09756 Beta virt. eigenvalues -- 1.10396 1.11782 1.11896 1.12644 1.13027 Beta virt. eigenvalues -- 1.13570 1.14420 1.14769 1.15784 1.16350 Beta virt. eigenvalues -- 1.17807 1.18411 1.18718 1.19241 1.20345 Beta virt. eigenvalues -- 1.20616 1.21081 1.21806 1.22809 1.23560 Beta virt. eigenvalues -- 1.24440 1.24866 1.25338 1.27167 1.27548 Beta virt. eigenvalues -- 1.27667 1.28667 1.29796 1.30040 1.31410 Beta virt. eigenvalues -- 1.32562 1.33310 1.33805 1.34097 1.34505 Beta virt. eigenvalues -- 1.35233 1.35815 1.35968 1.37369 1.38186 Beta virt. eigenvalues -- 1.39412 1.40444 1.41739 1.42254 1.42707 Beta virt. eigenvalues -- 1.43735 1.44829 1.45176 1.45612 1.46408 Beta virt. eigenvalues -- 1.46715 1.47373 1.48142 1.49025 1.49528 Beta virt. eigenvalues -- 1.49984 1.50615 1.51551 1.52275 1.53302 Beta virt. eigenvalues -- 1.53478 1.54206 1.55318 1.56131 1.56242 Beta virt. eigenvalues -- 1.56992 1.57283 1.57808 1.58448 1.59335 Beta virt. eigenvalues -- 1.60004 1.60798 1.61398 1.62045 1.62211 Beta virt. eigenvalues -- 1.63605 1.64093 1.64415 1.65441 1.65692 Beta virt. eigenvalues -- 1.66461 1.67069 1.67700 1.68536 1.69534 Beta virt. eigenvalues -- 1.69892 1.70422 1.71095 1.71950 1.72236 Beta virt. eigenvalues -- 1.73162 1.73647 1.74411 1.75475 1.76680 Beta virt. eigenvalues -- 1.77440 1.77803 1.78437 1.79073 1.79549 Beta virt. eigenvalues -- 1.80937 1.81153 1.81713 1.82379 1.83394 Beta virt. eigenvalues -- 1.84105 1.85679 1.86068 1.87357 1.88506 Beta virt. eigenvalues -- 1.88706 1.90050 1.90723 1.91226 1.91673 Beta virt. eigenvalues -- 1.92418 1.93780 1.94625 1.95021 1.95944 Beta virt. eigenvalues -- 1.97995 1.98547 1.99482 2.00732 2.01302 Beta virt. eigenvalues -- 2.02327 2.02526 2.03294 2.03839 2.05097 Beta virt. eigenvalues -- 2.06100 2.06594 2.08131 2.09117 2.10339 Beta virt. eigenvalues -- 2.10849 2.11520 2.12196 2.12416 2.14212 Beta virt. eigenvalues -- 2.15410 2.16733 2.17158 2.18051 2.19074 Beta virt. eigenvalues -- 2.19900 2.20602 2.20766 2.21421 2.22276 Beta virt. eigenvalues -- 2.23079 2.24167 2.25539 2.27039 2.28046 Beta virt. eigenvalues -- 2.28820 2.30505 2.31624 2.32093 2.32681 Beta virt. eigenvalues -- 2.33984 2.34055 2.36463 2.37383 2.37650 Beta virt. eigenvalues -- 2.39539 2.41023 2.41488 2.43266 2.44161 Beta virt. eigenvalues -- 2.45594 2.48049 2.49070 2.49505 2.51333 Beta virt. eigenvalues -- 2.52343 2.55536 2.56091 2.58366 2.59207 Beta virt. eigenvalues -- 2.62345 2.63165 2.64251 2.64869 2.68636 Beta virt. eigenvalues -- 2.69530 2.72177 2.72700 2.75795 2.77632 Beta virt. eigenvalues -- 2.80733 2.82888 2.83217 2.83936 2.85761 Beta virt. eigenvalues -- 2.86832 2.91954 2.94246 2.95799 2.97069 Beta virt. eigenvalues -- 2.99445 3.02011 3.05158 3.05684 3.06851 Beta virt. eigenvalues -- 3.08318 3.10211 3.13318 3.16315 3.17332 Beta virt. eigenvalues -- 3.21475 3.22286 3.23666 3.25197 3.27204 Beta virt. eigenvalues -- 3.29631 3.31014 3.31763 3.32712 3.33679 Beta virt. eigenvalues -- 3.35036 3.37024 3.37382 3.38293 3.40335 Beta virt. eigenvalues -- 3.41005 3.43362 3.45144 3.46812 3.48441 Beta virt. eigenvalues -- 3.49016 3.50130 3.50819 3.51822 3.52261 Beta virt. eigenvalues -- 3.53749 3.54993 3.55360 3.57170 3.58027 Beta virt. eigenvalues -- 3.58740 3.60792 3.61208 3.61909 3.63696 Beta virt. eigenvalues -- 3.64990 3.65713 3.66367 3.67399 3.67929 Beta virt. eigenvalues -- 3.69401 3.71116 3.72298 3.73095 3.73952 Beta virt. eigenvalues -- 3.74864 3.75557 3.77375 3.77713 3.79485 Beta virt. eigenvalues -- 3.80175 3.81105 3.82770 3.83231 3.84626 Beta virt. eigenvalues -- 3.85678 3.86683 3.88184 3.88837 3.90111 Beta virt. eigenvalues -- 3.90741 3.93598 3.94562 3.95863 3.96654 Beta virt. eigenvalues -- 3.97075 3.98993 3.99802 4.00480 4.00883 Beta virt. eigenvalues -- 4.02624 4.03656 4.04269 4.05696 4.08349 Beta virt. eigenvalues -- 4.08971 4.09489 4.11364 4.12118 4.12550 Beta virt. eigenvalues -- 4.13573 4.14520 4.15522 4.16756 4.17698 Beta virt. eigenvalues -- 4.19342 4.20482 4.21992 4.23759 4.25490 Beta virt. eigenvalues -- 4.25705 4.27862 4.29138 4.33460 4.34264 Beta virt. eigenvalues -- 4.34774 4.36636 4.38502 4.40129 4.41360 Beta virt. eigenvalues -- 4.42865 4.44364 4.44430 4.45309 4.46994 Beta virt. eigenvalues -- 4.48141 4.49644 4.50215 4.51670 4.52668 Beta virt. eigenvalues -- 4.54263 4.56282 4.56817 4.57564 4.60048 Beta virt. eigenvalues -- 4.60941 4.62613 4.64432 4.65336 4.66751 Beta virt. eigenvalues -- 4.66839 4.69459 4.69847 4.72665 4.72725 Beta virt. eigenvalues -- 4.74014 4.76804 4.77469 4.78047 4.78622 Beta virt. eigenvalues -- 4.79575 4.81674 4.83166 4.85799 4.86224 Beta virt. eigenvalues -- 4.87393 4.88491 4.89828 4.91014 4.93113 Beta virt. eigenvalues -- 4.95825 4.97336 4.97826 5.02501 5.02846 Beta virt. eigenvalues -- 5.04847 5.05447 5.07656 5.08946 5.10228 Beta virt. eigenvalues -- 5.11614 5.12002 5.13836 5.14981 5.16367 Beta virt. eigenvalues -- 5.16527 5.18065 5.20010 5.20943 5.22131 Beta virt. eigenvalues -- 5.23992 5.25141 5.26173 5.26595 5.28654 Beta virt. eigenvalues -- 5.29628 5.31462 5.33169 5.33992 5.35435 Beta virt. eigenvalues -- 5.37811 5.39824 5.41783 5.44075 5.44674 Beta virt. eigenvalues -- 5.45907 5.47247 5.50917 5.51342 5.52881 Beta virt. eigenvalues -- 5.55899 5.57245 5.59084 5.62511 5.62889 Beta virt. eigenvalues -- 5.65539 5.66430 5.70211 5.72075 5.77572 Beta virt. eigenvalues -- 5.81339 5.82473 5.83414 5.84322 5.87417 Beta virt. eigenvalues -- 5.91141 5.92080 5.94963 5.97644 5.97839 Beta virt. eigenvalues -- 5.98773 6.02369 6.03437 6.04636 6.06403 Beta virt. eigenvalues -- 6.09581 6.13751 6.15104 6.22876 6.25254 Beta virt. eigenvalues -- 6.28273 6.29674 6.35615 6.41788 6.43205 Beta virt. eigenvalues -- 6.46936 6.49897 6.50549 6.55731 6.61063 Beta virt. eigenvalues -- 6.62636 6.63852 6.65149 6.68275 6.70612 Beta virt. eigenvalues -- 6.71454 6.74913 6.75400 6.78408 6.79519 Beta virt. eigenvalues -- 6.83272 6.83726 6.91577 6.95084 6.97698 Beta virt. eigenvalues -- 7.05139 7.10809 7.18933 7.19971 7.20768 Beta virt. eigenvalues -- 7.26943 7.28028 7.30072 7.36238 7.38007 Beta virt. eigenvalues -- 7.47902 7.55707 7.66853 7.81482 7.97078 Beta virt. eigenvalues -- 7.97819 8.29724 8.38998 13.26610 14.52694 Beta virt. eigenvalues -- 16.83566 17.45733 17.64723 17.82491 17.97076 Beta virt. eigenvalues -- 18.71655 19.47521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.435656 0.496168 0.004575 -0.016829 -0.005035 -0.065034 2 C 0.496168 7.062854 0.466249 0.429339 -0.453241 -0.086544 3 H 0.004575 0.466249 0.354355 0.015785 -0.039309 -0.022894 4 H -0.016829 0.429339 0.015785 0.369718 -0.056096 0.011239 5 C -0.005035 -0.453241 -0.039309 -0.056096 5.914282 -0.580820 6 C -0.065034 -0.086544 -0.022894 0.011239 -0.580820 6.853833 7 H -0.021850 -0.010952 -0.000967 0.004210 -0.162750 0.477976 8 H -0.046878 -0.148756 -0.011723 -0.002685 -0.208238 0.532671 9 C 0.009696 -0.004716 0.004816 -0.000093 0.249153 -0.308992 10 H 0.000885 -0.004113 -0.001150 -0.000259 0.023530 -0.028891 11 H 0.000861 0.007653 0.001842 0.000217 0.012857 -0.196295 12 C 0.002576 0.001002 0.002498 -0.000881 -0.050973 0.045172 13 H -0.000384 -0.004089 0.000946 -0.000474 -0.001043 -0.050256 14 H 0.000361 0.000731 -0.000574 0.000168 0.004226 0.030746 15 C -0.009605 -0.095101 -0.020562 -0.026658 -0.358825 0.012621 16 H -0.003607 -0.048545 -0.011398 -0.002456 0.006653 0.022323 17 H 0.001621 0.024999 0.003582 -0.002745 -0.065633 -0.088151 18 H -0.002193 -0.046408 -0.006824 -0.008287 -0.099304 0.036501 19 O 0.000847 0.049414 0.002727 0.002273 -0.550590 0.092026 20 H 0.010143 -0.012083 -0.003981 -0.007988 0.039257 -0.018712 21 O -0.000105 0.001752 0.000140 0.000127 -0.002183 0.013750 22 O 0.000058 0.000099 -0.000035 0.000016 0.003434 0.007083 7 8 9 10 11 12 1 H -0.021850 -0.046878 0.009696 0.000885 0.000861 0.002576 2 C -0.010952 -0.148756 -0.004716 -0.004113 0.007653 0.001002 3 H -0.000967 -0.011723 0.004816 -0.001150 0.001842 0.002498 4 H 0.004210 -0.002685 -0.000093 -0.000259 0.000217 -0.000881 5 C -0.162750 -0.208238 0.249153 0.023530 0.012857 -0.050973 6 C 0.477976 0.532671 -0.308992 -0.028891 -0.196295 0.045172 7 H 0.596549 0.029297 -0.181933 -0.012500 -0.040161 0.028019 8 H 0.029297 0.662412 -0.102021 -0.033177 -0.029069 -0.040163 9 C -0.181933 -0.102021 6.000553 0.386554 0.489233 -0.068613 10 H -0.012500 -0.033177 0.386554 0.680724 -0.083212 0.021662 11 H -0.040161 -0.029069 0.489233 -0.083212 0.727914 -0.130272 12 C 0.028019 -0.040163 -0.068613 0.021662 -0.130272 5.962507 13 H 0.005890 0.012547 0.030833 -0.104648 0.008108 0.193945 14 H -0.000341 -0.032929 -0.049192 0.069072 -0.041676 0.345499 15 C -0.000942 0.057700 -0.039826 -0.007337 0.005106 -0.013059 16 H 0.004313 0.011175 -0.002906 -0.007823 -0.001636 -0.005147 17 H -0.001431 -0.000131 -0.001419 -0.009181 0.005500 0.034579 18 H -0.000818 0.004389 -0.011304 0.010276 -0.000976 0.001487 19 O 0.020808 0.016981 -0.036319 -0.006330 -0.003028 0.001339 20 H 0.000421 -0.002549 -0.002460 0.000281 0.000153 -0.000168 21 O -0.000227 0.002761 -0.073525 -0.007789 0.013359 -0.016831 22 O 0.000440 0.001411 -0.022360 -0.004125 -0.004335 -0.121836 13 14 15 16 17 18 1 H -0.000384 0.000361 -0.009605 -0.003607 0.001621 -0.002193 2 C -0.004089 0.000731 -0.095101 -0.048545 0.024999 -0.046408 3 H 0.000946 -0.000574 -0.020562 -0.011398 0.003582 -0.006824 4 H -0.000474 0.000168 -0.026658 -0.002456 -0.002745 -0.008287 5 C -0.001043 0.004226 -0.358825 0.006653 -0.065633 -0.099304 6 C -0.050256 0.030746 0.012621 0.022323 -0.088151 0.036501 7 H 0.005890 -0.000341 -0.000942 0.004313 -0.001431 -0.000818 8 H 0.012547 -0.032929 0.057700 0.011175 -0.000131 0.004389 9 C 0.030833 -0.049192 -0.039826 -0.002906 -0.001419 -0.011304 10 H -0.104648 0.069072 -0.007337 -0.007823 -0.009181 0.010276 11 H 0.008108 -0.041676 0.005106 -0.001636 0.005500 -0.000976 12 C 0.193945 0.345499 -0.013059 -0.005147 0.034579 0.001487 13 H 0.875868 -0.315721 0.006996 -0.002746 -0.018514 -0.004358 14 H -0.315721 0.732483 -0.002543 0.000378 0.004690 0.000992 15 C 0.006996 -0.002543 6.514064 0.378406 0.373186 0.491925 16 H -0.002746 0.000378 0.378406 0.361764 -0.029860 0.011445 17 H -0.018514 0.004690 0.373186 -0.029860 0.500229 -0.042099 18 H -0.004358 0.000992 0.491925 0.011445 -0.042099 0.446117 19 O 0.035007 -0.015914 0.094943 0.001891 0.011524 -0.007803 20 H -0.000701 0.002359 -0.000298 -0.001894 0.013100 0.004804 21 O 0.031245 0.031766 -0.000366 -0.000520 -0.005870 -0.000666 22 O 0.050032 0.018378 -0.002701 -0.000107 0.000664 -0.000085 19 20 21 22 1 H 0.000847 0.010143 -0.000105 0.000058 2 C 0.049414 -0.012083 0.001752 0.000099 3 H 0.002727 -0.003981 0.000140 -0.000035 4 H 0.002273 -0.007988 0.000127 0.000016 5 C -0.550590 0.039257 -0.002183 0.003434 6 C 0.092026 -0.018712 0.013750 0.007083 7 H 0.020808 0.000421 -0.000227 0.000440 8 H 0.016981 -0.002549 0.002761 0.001411 9 C -0.036319 -0.002460 -0.073525 -0.022360 10 H -0.006330 0.000281 -0.007789 -0.004125 11 H -0.003028 0.000153 0.013359 -0.004335 12 C 0.001339 -0.000168 -0.016831 -0.121836 13 H 0.035007 -0.000701 0.031245 0.050032 14 H -0.015914 0.002359 0.031766 0.018378 15 C 0.094943 -0.000298 -0.000366 -0.002701 16 H 0.001891 -0.001894 -0.000520 -0.000107 17 H 0.011524 0.013100 -0.005870 0.000664 18 H -0.007803 0.004804 -0.000666 -0.000085 19 O 8.915360 0.127321 0.002277 -0.001496 20 H 0.127321 0.804316 -0.000650 0.000313 21 O 0.002277 -0.000650 8.478950 -0.281646 22 O -0.001496 0.000313 -0.281646 8.752842 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000184 0.002547 0.000065 0.000661 -0.000283 -0.000506 2 C 0.002547 0.004145 -0.001096 -0.001830 -0.004608 0.003813 3 H 0.000065 -0.001096 -0.000106 -0.000449 0.001177 0.000848 4 H 0.000661 -0.001830 -0.000449 0.000433 0.003848 -0.000760 5 C -0.000283 -0.004608 0.001177 0.003848 0.057300 -0.028176 6 C -0.000506 0.003813 0.000848 -0.000760 -0.028176 0.036449 7 H 0.000551 -0.001400 -0.000665 -0.000178 0.002919 0.000442 8 H -0.003579 -0.000706 0.000448 -0.000430 -0.035284 0.007074 9 C 0.001132 -0.006133 -0.000801 0.000180 0.025689 -0.026569 10 H 0.000341 -0.000342 0.000000 0.000088 0.015996 -0.011018 11 H -0.000103 0.000907 0.000038 0.000011 -0.008739 0.019457 12 C -0.000102 0.002315 0.000220 -0.000005 -0.003369 -0.005404 13 H -0.000115 -0.001662 -0.000083 0.000075 -0.002270 0.004303 14 H 0.000054 0.000721 0.000080 -0.000049 0.007230 -0.010826 15 C -0.000547 0.001031 0.000108 -0.000632 -0.008678 0.005276 16 H -0.000215 0.000411 0.000251 -0.000209 -0.004113 -0.001742 17 H -0.000132 0.000803 0.000008 -0.000492 -0.012338 0.000740 18 H 0.000016 0.002500 0.000127 0.000274 -0.001867 0.000403 19 O -0.000210 -0.001778 -0.000180 -0.000554 -0.003121 0.003208 20 H 0.000138 0.000694 0.000030 0.000000 0.000062 -0.000688 21 O -0.000003 -0.000142 -0.000023 0.000001 -0.001488 0.003016 22 O -0.000003 -0.000016 0.000001 0.000002 -0.000496 -0.000159 7 8 9 10 11 12 1 H 0.000551 -0.003579 0.001132 0.000341 -0.000103 -0.000102 2 C -0.001400 -0.000706 -0.006133 -0.000342 0.000907 0.002315 3 H -0.000665 0.000448 -0.000801 0.000000 0.000038 0.000220 4 H -0.000178 -0.000430 0.000180 0.000088 0.000011 -0.000005 5 C 0.002919 -0.035284 0.025689 0.015996 -0.008739 -0.003369 6 C 0.000442 0.007074 -0.026569 -0.011018 0.019457 -0.005404 7 H -0.004728 -0.000344 0.000534 0.002772 -0.002470 0.001620 8 H -0.000344 0.060490 -0.026955 -0.017782 0.016615 -0.004487 9 C 0.000534 -0.026955 0.071622 0.033589 -0.027254 -0.018788 10 H 0.002772 -0.017782 0.033589 0.048469 -0.030548 -0.036107 11 H -0.002470 0.016615 -0.027254 -0.030548 0.030884 -0.002100 12 C 0.001620 -0.004487 -0.018788 -0.036107 -0.002100 0.029966 13 H -0.000546 0.002646 -0.028296 0.001520 -0.000459 0.031737 14 H 0.000861 -0.010354 0.006662 0.005552 -0.006287 -0.017942 15 C 0.000377 0.004549 -0.003741 -0.001817 0.002212 -0.000743 16 H 0.000606 0.001130 0.001206 -0.003725 0.000604 0.001486 17 H 0.000526 0.003328 -0.007128 -0.011614 0.002258 0.012889 18 H 0.000062 -0.000244 0.000411 0.000185 0.000030 -0.001808 19 O -0.000383 0.002874 -0.003247 0.000760 0.000113 0.002695 20 H -0.000007 -0.000544 0.000411 0.000012 -0.000002 -0.000284 21 O -0.000348 0.001277 0.024432 0.006416 0.005908 -0.019189 22 O 0.000069 -0.000228 -0.013595 -0.000845 -0.000302 0.002560 13 14 15 16 17 18 1 H -0.000115 0.000054 -0.000547 -0.000215 -0.000132 0.000016 2 C -0.001662 0.000721 0.001031 0.000411 0.000803 0.002500 3 H -0.000083 0.000080 0.000108 0.000251 0.000008 0.000127 4 H 0.000075 -0.000049 -0.000632 -0.000209 -0.000492 0.000274 5 C -0.002270 0.007230 -0.008678 -0.004113 -0.012338 -0.001867 6 C 0.004303 -0.010826 0.005276 -0.001742 0.000740 0.000403 7 H -0.000546 0.000861 0.000377 0.000606 0.000526 0.000062 8 H 0.002646 -0.010354 0.004549 0.001130 0.003328 -0.000244 9 C -0.028296 0.006662 -0.003741 0.001206 -0.007128 0.000411 10 H 0.001520 0.005552 -0.001817 -0.003725 -0.011614 0.000185 11 H -0.000459 -0.006287 0.002212 0.000604 0.002258 0.000030 12 C 0.031737 -0.017942 -0.000743 0.001486 0.012889 -0.001808 13 H 0.026157 -0.019067 0.000181 0.000189 0.000383 0.000060 14 H -0.019067 0.062964 -0.000976 -0.000139 -0.000956 -0.000117 15 C 0.000181 -0.000976 0.003074 0.000095 -0.001903 0.001474 16 H 0.000189 -0.000139 0.000095 0.001470 0.003486 -0.001039 17 H 0.000383 -0.000956 -0.001903 0.003486 0.011437 0.000453 18 H 0.000060 -0.000117 0.001474 -0.001039 0.000453 -0.001869 19 O -0.001407 0.000985 0.000331 0.000339 0.000190 0.000783 20 H -0.000100 0.000023 0.000057 -0.000032 -0.000025 0.000009 21 O -0.014387 -0.018329 0.000416 0.000045 -0.001757 0.000089 22 O 0.009130 0.011605 0.000289 0.000039 0.000857 0.000021 19 20 21 22 1 H -0.000210 0.000138 -0.000003 -0.000003 2 C -0.001778 0.000694 -0.000142 -0.000016 3 H -0.000180 0.000030 -0.000023 0.000001 4 H -0.000554 0.000000 0.000001 0.000002 5 C -0.003121 0.000062 -0.001488 -0.000496 6 C 0.003208 -0.000688 0.003016 -0.000159 7 H -0.000383 -0.000007 -0.000348 0.000069 8 H 0.002874 -0.000544 0.001277 -0.000228 9 C -0.003247 0.000411 0.024432 -0.013595 10 H 0.000760 0.000012 0.006416 -0.000845 11 H 0.000113 -0.000002 0.005908 -0.000302 12 C 0.002695 -0.000284 -0.019189 0.002560 13 H -0.001407 -0.000100 -0.014387 0.009130 14 H 0.000985 0.000023 -0.018329 0.011605 15 C 0.000331 0.000057 0.000416 0.000289 16 H 0.000339 -0.000032 0.000045 0.000039 17 H 0.000190 -0.000025 -0.001757 0.000857 18 H 0.000783 0.000009 0.000089 0.000021 19 O -0.000746 0.000204 -0.000172 -0.000043 20 H 0.000204 -0.000090 0.000010 -0.000017 21 O -0.000172 0.000010 0.466235 -0.161684 22 O -0.000043 -0.000017 -0.161684 0.861189 Mulliken charges and spin densities: 1 2 1 H 0.208076 -0.000108 2 C -1.625713 0.000175 3 H 0.261903 -0.000005 4 H 0.292359 -0.000015 5 C 2.380650 -0.000612 6 C -0.689352 -0.000822 7 H 0.266950 0.000270 8 H 0.326975 -0.000507 9 C -0.265156 0.003360 10 H 0.117549 0.001902 11 H 0.257855 0.000774 12 C -0.192341 -0.024839 13 H 0.251517 0.007990 14 H 0.217040 0.011696 15 C -1.357126 0.000434 16 H 0.320299 0.000142 17 H 0.291359 0.001011 18 H 0.223189 -0.000046 19 O -0.753257 0.000641 20 H 0.049016 -0.000140 21 O -0.185747 0.290325 22 O -0.396043 0.708374 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.863376 0.000047 5 C 2.380650 -0.000612 6 C -0.095427 -0.001058 9 C 0.110247 0.006036 12 C 0.276216 -0.005153 15 C -0.522279 0.001541 19 O -0.704241 0.000501 21 O -0.185747 0.290325 22 O -0.396043 0.708374 Electronic spatial extent (au): = 1712.7555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6633 Y= -0.6706 Z= 0.5254 Tot= 4.7405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.3393 YY= -53.4475 ZZ= -55.7807 XY= 3.5635 XZ= 1.8739 YZ= 1.6038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4835 YY= 5.4084 ZZ= 3.0751 XY= 3.5635 XZ= 1.8739 YZ= 1.6038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.6535 YYY= 12.6125 ZZZ= -2.9091 XYY= 4.0725 XXY= 0.6854 XXZ= -2.4462 XZZ= -9.1882 YZZ= 0.0704 YYZ= 1.0787 XYZ= -1.1070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1856.2686 YYYY= -258.5628 ZZZZ= -245.8969 XXXY= 40.2224 XXXZ= 9.2833 YYYX= 21.4704 YYYZ= -3.9594 ZZZX= -3.7579 ZZZY= -1.5024 XXYY= -306.8471 XXZZ= -308.9973 YYZZ= -91.0940 XXYZ= 1.9059 YYXZ= 1.1817 ZZXY= -2.7305 N-N= 4.884938690477D+02 E-N=-2.057125628123D+03 KE= 4.593186295974D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00046 0.00017 0.00015 2 C(13) -0.00004 -0.04813 -0.01717 -0.01605 3 H(1) 0.00000 0.00404 0.00144 0.00135 4 H(1) 0.00000 -0.00926 -0.00330 -0.00309 5 C(13) 0.00010 0.11002 0.03926 0.03670 6 C(13) -0.00071 -0.79927 -0.28520 -0.26661 7 H(1) -0.00005 -0.23821 -0.08500 -0.07946 8 H(1) 0.00008 0.37257 0.13294 0.12428 9 C(13) -0.00101 -1.13339 -0.40442 -0.37806 10 H(1) -0.00006 -0.28192 -0.10060 -0.09404 11 H(1) -0.00015 -0.67516 -0.24091 -0.22521 12 C(13) -0.01061 -11.92981 -4.25685 -3.97936 13 H(1) 0.00476 21.28894 7.59642 7.10123 14 H(1) 0.00551 24.62995 8.78858 8.21567 15 C(13) 0.00000 -0.00010 -0.00003 -0.00003 16 H(1) 0.00000 -0.00118 -0.00042 -0.00039 17 H(1) 0.00001 0.03552 0.01267 0.01185 18 H(1) 0.00000 -0.00375 -0.00134 -0.00125 19 O(17) -0.00009 0.05176 0.01847 0.01727 20 H(1) -0.00001 -0.03047 -0.01087 -0.01017 21 O(17) 0.03989 -24.17891 -8.62764 -8.06522 22 O(17) 0.03941 -23.88982 -8.52448 -7.96879 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000889 -0.000484 -0.000405 2 Atom 0.001030 -0.000519 -0.000511 3 Atom 0.000794 -0.000378 -0.000415 4 Atom 0.000808 -0.000404 -0.000404 5 Atom 0.002239 -0.001071 -0.001169 6 Atom 0.001707 -0.000751 -0.000956 7 Atom 0.001508 -0.000515 -0.000993 8 Atom 0.002166 -0.001127 -0.001040 9 Atom 0.006799 -0.002734 -0.004065 10 Atom 0.004616 -0.001862 -0.002754 11 Atom 0.002447 0.001999 -0.004445 12 Atom 0.018912 -0.008498 -0.010415 13 Atom 0.015744 -0.005691 -0.010052 14 Atom 0.008991 -0.008126 -0.000865 15 Atom 0.001851 -0.001058 -0.000792 16 Atom 0.001182 -0.000677 -0.000505 17 Atom 0.002421 -0.001599 -0.000821 18 Atom 0.001116 -0.000618 -0.000498 19 Atom 0.002345 -0.001577 -0.000768 20 Atom 0.001597 -0.000645 -0.000952 21 Atom -0.703702 -0.552931 1.256632 22 Atom -1.350379 -0.963435 2.313814 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000113 -0.000349 0.000031 2 Atom -0.000107 -0.000126 0.000010 3 Atom -0.000227 -0.000027 0.000006 4 Atom 0.000075 -0.000057 -0.000004 5 Atom -0.000069 -0.000025 0.000037 6 Atom -0.001346 -0.000090 0.000174 7 Atom -0.001209 -0.000125 0.000100 8 Atom -0.001147 -0.001316 0.000402 9 Atom -0.004762 -0.000199 0.001188 10 Atom -0.004496 0.003562 -0.001797 11 Atom -0.007148 -0.000983 0.001088 12 Atom 0.000116 -0.006587 -0.002028 13 Atom 0.007559 0.001537 -0.000254 14 Atom -0.000057 -0.012684 -0.001049 15 Atom -0.000070 0.000689 0.000027 16 Atom -0.000344 0.000696 -0.000132 17 Atom 0.000231 0.001841 0.000104 18 Atom 0.000235 0.000540 0.000076 19 Atom 0.000790 -0.001293 0.000088 20 Atom 0.000906 -0.000215 -0.000066 21 Atom 0.181696 0.406847 0.794576 22 Atom 0.307331 0.755729 1.432728 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.265 -0.094 -0.088 0.1283 -0.6750 0.7266 1 H(1) Bbb -0.0005 -0.262 -0.093 -0.087 0.2225 0.7336 0.6421 Bcc 0.0010 0.526 0.188 0.176 0.9665 -0.0793 -0.2443 Baa -0.0005 -0.071 -0.025 -0.024 0.0421 0.9558 -0.2909 2 C(13) Bbb -0.0005 -0.070 -0.025 -0.023 0.0968 0.2859 0.9534 Bcc 0.0010 0.141 0.050 0.047 0.9944 -0.0683 -0.0805 Baa -0.0004 -0.225 -0.080 -0.075 0.1774 0.9682 -0.1763 3 H(1) Bbb -0.0004 -0.222 -0.079 -0.074 0.0535 0.1694 0.9841 Bcc 0.0008 0.446 0.159 0.149 0.9827 -0.1840 -0.0218 Baa -0.0004 -0.218 -0.078 -0.073 -0.0578 0.9953 0.0777 4 H(1) Bbb -0.0004 -0.217 -0.077 -0.072 0.0516 -0.0747 0.9959 Bcc 0.0008 0.435 0.155 0.145 0.9970 0.0616 -0.0470 Baa -0.0012 -0.159 -0.057 -0.053 0.0005 -0.3171 0.9484 5 C(13) Bbb -0.0011 -0.142 -0.051 -0.047 0.0222 0.9481 0.3170 Bcc 0.0022 0.301 0.107 0.100 0.9998 -0.0209 -0.0076 Baa -0.0014 -0.185 -0.066 -0.062 0.3766 0.8828 -0.2809 6 C(13) Bbb -0.0009 -0.124 -0.044 -0.041 0.1549 0.2389 0.9586 Bcc 0.0023 0.310 0.110 0.103 0.9133 -0.4045 -0.0468 Baa -0.0011 -0.584 -0.209 -0.195 0.3765 0.8486 -0.3716 7 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.2002 0.3172 0.9270 Bcc 0.0021 1.110 0.396 0.370 0.9045 -0.4234 -0.0505 Baa -0.0015 -0.807 -0.288 -0.269 0.3953 0.2551 0.8824 8 H(1) Bbb -0.0015 -0.791 -0.282 -0.264 0.1673 0.9246 -0.3423 Bcc 0.0030 1.598 0.570 0.533 0.9032 -0.2829 -0.3228 Baa -0.0055 -0.734 -0.262 -0.245 0.2819 0.7511 -0.5970 9 C(13) Bbb -0.0033 -0.448 -0.160 -0.149 0.2676 0.5360 0.8007 Bcc 0.0088 1.181 0.421 0.394 0.9214 -0.3855 -0.0498 Baa -0.0042 -2.241 -0.800 -0.748 -0.4947 -0.3349 0.8019 10 H(1) Bbb -0.0042 -2.214 -0.790 -0.739 0.2303 0.8393 0.4925 Bcc 0.0084 4.456 1.590 1.486 0.8380 -0.4284 0.3381 Baa -0.0050 -2.644 -0.943 -0.882 0.6527 0.7116 -0.2600 11 H(1) Bbb -0.0046 -2.439 -0.870 -0.814 0.2542 0.1176 0.9600 Bcc 0.0095 5.084 1.814 1.696 0.7137 -0.6927 -0.1042 Baa -0.0127 -1.709 -0.610 -0.570 0.1834 0.4203 0.8886 12 C(13) Bbb -0.0076 -1.020 -0.364 -0.340 -0.1052 0.9072 -0.4074 Bcc 0.0203 2.729 0.974 0.910 0.9774 0.0187 -0.2106 Baa -0.0103 -5.518 -1.969 -1.841 -0.1347 0.2710 0.9531 13 H(1) Bbb -0.0079 -4.198 -1.498 -1.400 -0.2733 0.9144 -0.2986 Bcc 0.0182 9.716 3.467 3.241 0.9525 0.3007 0.0491 Baa -0.0100 -5.326 -1.900 -1.776 0.5006 0.4376 0.7469 14 H(1) Bbb -0.0077 -4.109 -1.466 -1.371 -0.2631 0.8989 -0.3503 Bcc 0.0177 9.434 3.366 3.147 0.8247 0.0211 -0.5652 Baa -0.0011 -0.144 -0.052 -0.048 0.1016 0.9362 -0.3365 15 C(13) Bbb -0.0009 -0.127 -0.045 -0.042 -0.2160 0.3509 0.9112 Bcc 0.0020 0.271 0.097 0.090 0.9711 -0.0199 0.2378 Baa -0.0008 -0.405 -0.144 -0.135 -0.2565 0.3650 0.8950 16 H(1) Bbb -0.0007 -0.393 -0.140 -0.131 0.2714 0.9159 -0.2958 Bcc 0.0015 0.797 0.285 0.266 0.9276 -0.1670 0.3340 Baa -0.0017 -0.882 -0.315 -0.294 -0.4123 0.0116 0.9110 17 H(1) Bbb -0.0016 -0.860 -0.307 -0.287 -0.0426 0.9986 -0.0320 Bcc 0.0033 1.742 0.622 0.581 0.9101 0.0520 0.4112 Baa -0.0007 -0.354 -0.126 -0.118 -0.2416 -0.2955 0.9243 18 H(1) Bbb -0.0006 -0.346 -0.123 -0.115 -0.2025 0.9469 0.2498 Bcc 0.0013 0.700 0.250 0.233 0.9490 0.1268 0.2886 Baa -0.0019 0.136 0.048 0.045 -0.2859 0.8697 -0.4024 19 O(17) Bbb -0.0010 0.076 0.027 0.025 0.2175 0.4679 0.8566 Bcc 0.0029 -0.212 -0.076 -0.071 0.9333 0.1573 -0.3229 Baa -0.0010 -0.521 -0.186 -0.174 0.2646 -0.5665 0.7805 20 H(1) Bbb -0.0010 -0.511 -0.182 -0.170 -0.2153 0.7542 0.6204 Bcc 0.0019 1.032 0.368 0.344 0.9400 0.3321 -0.0776 Baa -0.8616 62.344 22.246 20.796 -0.3293 0.9031 -0.2755 21 O(17) Bbb -0.7788 56.355 20.109 18.798 0.9256 0.2512 -0.2831 Bcc 1.6404 -118.699 -42.355 -39.594 0.1864 0.3483 0.9187 Baa -1.5240 110.272 39.348 36.783 0.7081 -0.6957 0.1203 22 O(17) Bbb -1.4806 107.136 38.229 35.737 0.6816 0.6293 -0.3734 Bcc 3.0046 -217.408 -77.577 -72.520 0.1841 0.3464 0.9199 --------------------------------------------------------------------------------- 1\1\GINC-NODE375\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M003\\0,2\H,-3.0005954 409,0.0176153691,-1.7338899317\C,-3.0577139115,0.0310968663,-0.6457151 524\H,-3.5301919604,0.9622311675,-0.3313397639\H,-3.6983053269,-0.7933 820043,-0.3257292991\C,-1.6632574742,-0.1115673077,-0.0395402863\C,-0. 7559787208,0.9902450582,-0.5953081371\H,-1.2739011142,1.9424792876,-0. 4674902823\H,-0.6675249766,0.823562102,-1.6715509029\C,0.6385104493,1. 1296716076,0.0134652398\H,0.5707425269,1.3677715776,1.0762516122\H,1.1 279139203,1.9822802379,-0.461282411\C,1.5249489098,-0.0825554441,-0.17 56272965\H,1.226987128,-0.9337369198,0.4301929056\H,1.5769101227,-0.39 58910207,-1.2181863649\C,-1.7427090487,-0.0818105272,1.4846613628\H,-2 .084749039,0.8911861233,1.8395324601\H,-0.7723246598,-0.2929101966,1.9 31448324\H,-2.448818591,-0.8343409155,1.8413872844\O,-1.085963094,-1.3 466990322,-0.4710770457\H,-1.6303080113,-2.0691067288,-0.1550717383\O, 2.8595351677,0.3079843741,0.234294628\O,3.6931521447,-0.6883006742,0.1 778417951\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0454818\S2=0.754 573\S2-1=0.\S2A=0.750014\RMSD=5.625e-09\RMSF=3.772e-06\Dipole=-1.83999 4,0.2845131,0.1090143\Quadrupole=-6.1819763,3.720175,2.4618013,2.50034 18,-2.0067248,-1.2780082\PG=C01 [X(C6H13O3)]\\@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 5 days 19 hours 6 minutes 39.0 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 02:44:48 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r003-avtz.chk" ---- M003 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-3.0005954409,0.0176153691,-1.7338899317 C,0,-3.0577139115,0.0310968663,-0.6457151524 H,0,-3.5301919604,0.9622311675,-0.3313397639 H,0,-3.6983053269,-0.7933820043,-0.3257292991 C,0,-1.6632574742,-0.1115673077,-0.0395402863 C,0,-0.7559787208,0.9902450582,-0.5953081371 H,0,-1.2739011142,1.9424792876,-0.4674902823 H,0,-0.6675249766,0.823562102,-1.6715509029 C,0,0.6385104493,1.1296716076,0.0134652398 H,0,0.5707425269,1.3677715776,1.0762516122 H,0,1.1279139203,1.9822802379,-0.461282411 C,0,1.5249489098,-0.0825554441,-0.1756272965 H,0,1.226987128,-0.9337369198,0.4301929056 H,0,1.5769101227,-0.3958910207,-1.2181863649 C,0,-1.7427090487,-0.0818105272,1.4846613628 H,0,-2.084749039,0.8911861233,1.8395324601 H,0,-0.7723246598,-0.2929101966,1.931448324 H,0,-2.448818591,-0.8343409155,1.8413872844 O,0,-1.085963094,-1.3466990322,-0.4710770457 H,0,-1.6303080113,-2.0691067288,-0.1550717383 O,0,2.8595351677,0.3079843741,0.234294628 O,0,3.6931521447,-0.6883006742,0.1778417951 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5272 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5317 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5266 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4301 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0927 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.528 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5136 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0864 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4497 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0907 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.089 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0919 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9581 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3003 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7328 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3006 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3242 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.8212 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.1595 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4133 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.2469 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3018 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.239 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.2777 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.8241 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.8247 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.6988 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.1944 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.4954 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6692 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.8664 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.4191 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.5649 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 107.8867 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 114.3075 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.3176 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.438 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.9755 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 113.4025 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.1901 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 106.7418 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.7387 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.8102 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.7008 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.0121 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.0693 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2694 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5958 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.8025 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9768 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.8038 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.8088 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 55.6953 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.5649 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -59.6307 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -65.0085 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.8612 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 179.6655 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.3737 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.7566 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 60.0477 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 50.7964 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -63.6556 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 172.7437 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -71.9002 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 173.6477 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 50.047 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 168.2949 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 53.8428 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -69.7579 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.3654 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 173.7001 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.0401 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.7336 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -64.2009 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.1391 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.1812 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.2468 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.4133 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -61.7078 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -179.2115 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 59.3871 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -61.5706 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -177.4455 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 62.4486 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 60.2903 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -55.5846 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -175.6905 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 175.9608 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 60.0858 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -60.0201 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -71.6637 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 52.018 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 169.7669 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 52.9563 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 176.6381 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -65.613 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 168.28 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -68.0383 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 49.7107 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 176.6125 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 54.4524 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -62.7235 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.000595 0.017615 -1.733890 2 6 0 -3.057714 0.031097 -0.645715 3 1 0 -3.530192 0.962231 -0.331340 4 1 0 -3.698305 -0.793382 -0.325729 5 6 0 -1.663257 -0.111567 -0.039540 6 6 0 -0.755979 0.990245 -0.595308 7 1 0 -1.273901 1.942479 -0.467490 8 1 0 -0.667525 0.823562 -1.671551 9 6 0 0.638510 1.129672 0.013465 10 1 0 0.570743 1.367772 1.076252 11 1 0 1.127914 1.982280 -0.461282 12 6 0 1.524949 -0.082555 -0.175627 13 1 0 1.226987 -0.933737 0.430193 14 1 0 1.576910 -0.395891 -1.218186 15 6 0 -1.742709 -0.081811 1.484661 16 1 0 -2.084749 0.891186 1.839532 17 1 0 -0.772325 -0.292910 1.931448 18 1 0 -2.448819 -0.834341 1.841387 19 8 0 -1.085963 -1.346699 -0.471077 20 1 0 -1.630308 -2.069107 -0.155072 21 8 0 2.859535 0.307984 0.234295 22 8 0 3.693152 -0.688301 0.177842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089756 0.000000 3 H 1.771982 1.090449 0.000000 4 H 1.768455 1.092023 1.763653 0.000000 5 C 2.162402 1.527190 2.173392 2.165224 0.000000 6 C 2.698274 2.494091 2.786884 3.451273 1.531673 7 H 2.879295 2.620522 2.463792 3.658247 2.133974 8 H 2.469140 2.719070 3.163899 3.689360 2.128241 9 C 4.187244 3.911964 4.186288 4.756171 2.615649 10 H 4.740704 4.232914 4.354703 4.986071 2.902446 11 H 4.745949 4.621754 4.770255 5.569117 3.514641 12 C 4.787355 4.608112 5.164327 5.273537 3.191241 13 H 4.843633 4.521852 5.177391 4.984940 3.041402 14 H 4.624986 4.689326 5.358496 5.364921 3.459586 15 C 3.457056 2.506091 2.753721 2.758298 1.526561 16 H 3.790943 2.804081 2.609030 3.182718 2.171194 17 H 4.300735 3.459734 3.781722 3.729167 2.170586 18 H 3.716570 2.702853 3.019567 2.501857 2.162729 19 O 2.668683 2.411767 3.365255 2.674251 1.430050 20 H 2.953771 2.586324 3.581849 2.435818 1.961223 21 O 6.188634 5.988733 6.447991 6.673223 4.550457 22 O 6.997092 6.838857 7.426993 7.409337 5.391753 6 7 8 9 10 6 C 0.000000 7 H 1.091481 0.000000 8 H 1.092660 1.751979 0.000000 9 C 1.527954 2.132907 2.153767 0.000000 10 H 2.167217 2.473083 3.062660 1.091237 0.000000 11 H 2.133342 2.402153 2.455805 1.091715 1.747018 12 C 2.555321 3.466917 2.804599 1.513613 2.140364 13 H 2.947119 3.915724 3.330856 2.185777 2.478909 14 H 2.784191 3.762797 2.594243 2.173684 3.063874 15 C 2.539530 2.851039 3.455054 3.049969 2.760461 16 H 2.775589 2.661775 3.786925 3.287482 2.803813 17 H 2.833947 3.317145 3.773473 2.773599 2.300664 18 H 3.483146 3.797641 4.273451 4.090262 3.814771 19 O 2.363394 3.294545 2.515206 3.056305 3.536559 20 H 3.212148 4.039487 3.405025 3.925318 4.262970 21 O 3.771692 4.499930 4.042057 2.378421 2.659062 22 O 4.817680 5.657656 4.972071 3.558494 3.844999 11 12 13 14 15 11 H 0.000000 12 C 2.121976 0.000000 13 H 3.050852 1.086420 0.000000 14 H 2.535784 1.089866 1.768864 0.000000 15 C 4.035795 3.665262 3.264472 4.292308 0.000000 16 H 4.099444 4.247230 4.035366 4.941048 1.090710 17 H 3.809535 3.124337 2.581022 3.930612 1.088957 18 H 5.101829 4.519332 3.938641 5.075404 1.091854 19 O 3.997931 2.915855 2.516459 2.924569 2.419953 20 H 4.910732 3.728600 3.129814 3.770426 2.578896 21 O 2.507111 1.449716 2.060452 2.061618 4.784977 22 O 3.757782 2.278810 2.491162 2.552034 5.623539 16 17 18 19 20 16 H 0.000000 17 H 1.770026 0.000000 18 H 1.763517 1.764055 0.000000 19 O 3.368177 2.642152 2.732650 0.000000 20 H 3.598374 2.871337 2.486052 0.958146 0.000000 21 O 5.230952 4.053617 5.662709 4.336183 5.095180 22 O 6.216119 4.813725 6.364944 4.867702 5.509690 21 22 21 O 0.000000 22 O 1.300265 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.043593 -0.213957 -1.620930 2 6 0 3.062279 -0.097739 -0.537550 3 1 0 3.522342 -0.983405 -0.098213 4 1 0 3.692098 0.760926 -0.295609 5 6 0 1.647468 0.111690 -0.002051 6 6 0 0.759137 -1.051208 -0.454332 7 1 0 1.271173 -1.979872 -0.196004 8 1 0 0.708884 -1.013990 -1.545201 9 6 0 -0.656111 -1.121556 0.117306 10 1 0 -0.626136 -1.231348 1.202592 11 1 0 -1.129409 -2.026090 -0.269540 12 6 0 -1.533985 0.056824 -0.245711 13 1 0 -1.256634 0.974938 0.264635 14 1 0 -1.548793 0.243772 -1.319321 15 6 0 1.673075 0.263678 1.516709 16 1 0 2.001307 -0.659140 1.996624 17 1 0 0.687770 0.523413 1.900817 18 1 0 2.366996 1.055478 1.805970 19 8 0 1.087122 1.284934 -0.597496 20 1 0 1.620782 2.041482 -0.350745 21 8 0 -2.882631 -0.286319 0.160593 22 8 0 -3.712634 0.693592 -0.043260 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5011173 0.7158205 0.6919833 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.5088758560 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4938690477 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r003-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045481824 A.U. after 2 cycles NFock= 2 Conv=0.64D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12022740D+03 **** Warning!!: The largest beta MO coefficient is 0.12465624D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.80D+01 1.19D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 6.92D+00 3.57D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.77D-01 1.27D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.11D-02 9.63D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.43D-04 9.58D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.29D-06 8.96D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.15D-08 8.35D-06. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.06D-10 7.38D-07. 5 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.03D-12 7.98D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.61D-14 9.28D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.53D-15 7.16D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.42D-15 6.72D-09. 1 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 1.25D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 512 with 69 vectors. Isotropic polarizability for W= 0.000000 89.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36393 -19.31104 -19.26057 -10.35697 -10.33811 Alpha occ. eigenvalues -- -10.29648 -10.29497 -10.28603 -10.28427 -1.29800 Alpha occ. eigenvalues -- -1.13908 -0.98131 -0.91666 -0.86122 -0.80461 Alpha occ. eigenvalues -- -0.77806 -0.72167 -0.66793 -0.61484 -0.61083 Alpha occ. eigenvalues -- -0.59044 -0.56913 -0.56611 -0.53941 -0.52393 Alpha occ. eigenvalues -- -0.50674 -0.49832 -0.49400 -0.46427 -0.45604 Alpha occ. eigenvalues -- -0.44861 -0.44089 -0.42964 -0.40452 -0.37244 Alpha occ. eigenvalues -- -0.35770 -0.35439 Alpha virt. eigenvalues -- 0.02367 0.03277 0.03555 0.04127 0.05247 Alpha virt. eigenvalues -- 0.05387 0.05467 0.05742 0.06106 0.07690 Alpha virt. eigenvalues -- 0.07877 0.08018 0.08618 0.09822 0.10596 Alpha virt. eigenvalues -- 0.10759 0.11281 0.11573 0.12008 0.12675 Alpha virt. eigenvalues -- 0.12952 0.13235 0.13603 0.14037 0.14364 Alpha virt. eigenvalues -- 0.14684 0.14884 0.15374 0.16052 0.16435 Alpha virt. eigenvalues -- 0.17088 0.17846 0.17878 0.18598 0.19190 Alpha virt. eigenvalues -- 0.19436 0.19921 0.20957 0.21451 0.21972 Alpha virt. eigenvalues -- 0.22161 0.22445 0.22896 0.23318 0.23995 Alpha virt. eigenvalues -- 0.24534 0.24679 0.25383 0.25616 0.26163 Alpha virt. eigenvalues -- 0.26371 0.26866 0.27195 0.27843 0.28331 Alpha virt. eigenvalues -- 0.28744 0.28854 0.29202 0.30207 0.31255 Alpha virt. eigenvalues -- 0.31546 0.31770 0.32324 0.32883 0.33135 Alpha virt. eigenvalues -- 0.33897 0.34524 0.34783 0.35365 0.35738 Alpha virt. eigenvalues -- 0.36273 0.36563 0.37212 0.37501 0.38007 Alpha virt. eigenvalues -- 0.38179 0.38498 0.39057 0.39269 0.39631 Alpha virt. eigenvalues -- 0.40264 0.40666 0.40863 0.41533 0.41733 Alpha virt. eigenvalues -- 0.42085 0.42692 0.42807 0.43427 0.44021 Alpha virt. eigenvalues -- 0.44959 0.45414 0.45624 0.46003 0.46206 Alpha virt. eigenvalues -- 0.46607 0.47121 0.47471 0.47811 0.48421 Alpha virt. eigenvalues -- 0.49188 0.49738 0.50198 0.50923 0.51273 Alpha virt. eigenvalues -- 0.51389 0.52542 0.52891 0.53376 0.53755 Alpha virt. eigenvalues -- 0.54865 0.54963 0.55333 0.55980 0.56222 Alpha virt. eigenvalues -- 0.56481 0.56965 0.57531 0.58313 0.59208 Alpha virt. eigenvalues -- 0.60066 0.60725 0.61164 0.61309 0.61817 Alpha virt. eigenvalues -- 0.62096 0.62952 0.63501 0.64159 0.64552 Alpha virt. eigenvalues -- 0.65483 0.66018 0.66452 0.67804 0.68444 Alpha virt. eigenvalues -- 0.68960 0.69205 0.69375 0.70521 0.71380 Alpha virt. eigenvalues -- 0.72394 0.73005 0.73291 0.73645 0.74812 Alpha virt. eigenvalues -- 0.75796 0.76280 0.76652 0.77081 0.77581 Alpha virt. eigenvalues -- 0.78699 0.79732 0.80100 0.80298 0.80884 Alpha virt. eigenvalues -- 0.81646 0.82079 0.82719 0.82992 0.83484 Alpha virt. eigenvalues -- 0.83945 0.84260 0.85312 0.86024 0.86262 Alpha virt. eigenvalues -- 0.86525 0.87616 0.88103 0.88562 0.88888 Alpha virt. eigenvalues -- 0.89435 0.90320 0.90526 0.91050 0.91304 Alpha virt. eigenvalues -- 0.91932 0.92300 0.92965 0.93599 0.94644 Alpha virt. eigenvalues -- 0.94974 0.95442 0.95991 0.96112 0.96981 Alpha virt. eigenvalues -- 0.97754 0.98097 0.98750 0.99852 1.00271 Alpha virt. eigenvalues -- 1.01800 1.02545 1.02719 1.03131 1.04258 Alpha virt. eigenvalues -- 1.05268 1.05463 1.06254 1.06404 1.07402 Alpha virt. eigenvalues -- 1.07621 1.08379 1.09253 1.09745 1.10357 Alpha virt. eigenvalues -- 1.11765 1.11825 1.12591 1.13016 1.13488 Alpha virt. eigenvalues -- 1.14358 1.14759 1.15774 1.15932 1.17775 Alpha virt. eigenvalues -- 1.18401 1.18707 1.19096 1.20305 1.20533 Alpha virt. eigenvalues -- 1.21047 1.21625 1.22802 1.23460 1.24394 Alpha virt. eigenvalues -- 1.24851 1.25315 1.27113 1.27475 1.27597 Alpha virt. eigenvalues -- 1.28647 1.29711 1.29984 1.31335 1.32524 Alpha virt. eigenvalues -- 1.33118 1.33652 1.34013 1.34440 1.35212 Alpha virt. eigenvalues -- 1.35646 1.35932 1.37260 1.38112 1.39308 Alpha virt. eigenvalues -- 1.40397 1.41629 1.42159 1.42649 1.43718 Alpha virt. eigenvalues -- 1.44730 1.45141 1.45423 1.46377 1.46599 Alpha virt. eigenvalues -- 1.47326 1.48053 1.48951 1.49454 1.49947 Alpha virt. eigenvalues -- 1.50604 1.51517 1.52147 1.53231 1.53433 Alpha virt. eigenvalues -- 1.54158 1.55291 1.56095 1.56159 1.56940 Alpha virt. eigenvalues -- 1.57240 1.57747 1.58440 1.59317 1.59982 Alpha virt. eigenvalues -- 1.60726 1.61359 1.61978 1.62152 1.63513 Alpha virt. eigenvalues -- 1.64031 1.64376 1.65420 1.65651 1.66439 Alpha virt. eigenvalues -- 1.66986 1.67634 1.68396 1.69486 1.69845 Alpha virt. eigenvalues -- 1.70324 1.71064 1.71914 1.72224 1.73110 Alpha virt. eigenvalues -- 1.73565 1.74328 1.75448 1.76639 1.77425 Alpha virt. eigenvalues -- 1.77777 1.78348 1.79012 1.79478 1.80876 Alpha virt. eigenvalues -- 1.81067 1.81677 1.82338 1.83297 1.84070 Alpha virt. eigenvalues -- 1.85639 1.85999 1.87309 1.88466 1.88678 Alpha virt. eigenvalues -- 1.90001 1.90662 1.90938 1.91618 1.92269 Alpha virt. eigenvalues -- 1.93598 1.94555 1.94959 1.95799 1.97862 Alpha virt. eigenvalues -- 1.98438 1.99313 2.00686 2.01164 2.02153 Alpha virt. eigenvalues -- 2.02450 2.03182 2.03707 2.04906 2.05796 Alpha virt. eigenvalues -- 2.06475 2.07326 2.08628 2.09743 2.10475 Alpha virt. eigenvalues -- 2.11426 2.11845 2.12134 2.13786 2.15182 Alpha virt. eigenvalues -- 2.16625 2.16952 2.17668 2.18757 2.18971 Alpha virt. eigenvalues -- 2.20123 2.20499 2.21085 2.22086 2.22921 Alpha virt. eigenvalues -- 2.23917 2.25366 2.26899 2.27683 2.28441 Alpha virt. eigenvalues -- 2.30325 2.31561 2.31931 2.32437 2.33662 Alpha virt. eigenvalues -- 2.33839 2.36227 2.37061 2.37385 2.39383 Alpha virt. eigenvalues -- 2.40775 2.41331 2.43005 2.44058 2.45262 Alpha virt. eigenvalues -- 2.47984 2.48933 2.49366 2.51072 2.52189 Alpha virt. eigenvalues -- 2.55503 2.55881 2.58181 2.59044 2.62216 Alpha virt. eigenvalues -- 2.62973 2.64011 2.64759 2.68160 2.69111 Alpha virt. eigenvalues -- 2.71808 2.72519 2.75593 2.77410 2.80571 Alpha virt. eigenvalues -- 2.82402 2.82908 2.83839 2.85446 2.86707 Alpha virt. eigenvalues -- 2.91818 2.94051 2.95624 2.97022 2.99337 Alpha virt. eigenvalues -- 3.01470 3.05022 3.05484 3.06678 3.08081 Alpha virt. eigenvalues -- 3.09962 3.13126 3.15963 3.16976 3.21035 Alpha virt. eigenvalues -- 3.21741 3.23422 3.24996 3.26891 3.29386 Alpha virt. eigenvalues -- 3.30920 3.31495 3.32702 3.33635 3.34976 Alpha virt. eigenvalues -- 3.36890 3.37331 3.38203 3.40302 3.40876 Alpha virt. eigenvalues -- 3.43331 3.45015 3.46731 3.48226 3.48932 Alpha virt. eigenvalues -- 3.50030 3.50557 3.51793 3.52198 3.53705 Alpha virt. eigenvalues -- 3.54968 3.55342 3.57150 3.58005 3.58724 Alpha virt. eigenvalues -- 3.60727 3.61191 3.61890 3.63660 3.64962 Alpha virt. eigenvalues -- 3.65682 3.66345 3.67383 3.67902 3.69396 Alpha virt. eigenvalues -- 3.70948 3.72251 3.73073 3.73849 3.74845 Alpha virt. eigenvalues -- 3.75505 3.77352 3.77688 3.79404 3.80123 Alpha virt. eigenvalues -- 3.81069 3.82735 3.83198 3.84570 3.85578 Alpha virt. eigenvalues -- 3.86650 3.88139 3.88784 3.90047 3.90704 Alpha virt. eigenvalues -- 3.93560 3.94497 3.95816 3.96632 3.97039 Alpha virt. eigenvalues -- 3.98934 3.99759 4.00422 4.00834 4.02566 Alpha virt. eigenvalues -- 4.03543 4.04219 4.05639 4.08265 4.08844 Alpha virt. eigenvalues -- 4.09445 4.11255 4.12087 4.12282 4.13352 Alpha virt. eigenvalues -- 4.14475 4.15069 4.16591 4.17548 4.19160 Alpha virt. eigenvalues -- 4.20406 4.21816 4.23580 4.25367 4.25562 Alpha virt. eigenvalues -- 4.27751 4.28963 4.33365 4.34101 4.34247 Alpha virt. eigenvalues -- 4.36520 4.38325 4.39542 4.40869 4.42341 Alpha virt. eigenvalues -- 4.44129 4.44416 4.44607 4.46764 4.47484 Alpha virt. eigenvalues -- 4.49307 4.49921 4.51388 4.52530 4.53620 Alpha virt. eigenvalues -- 4.56032 4.56750 4.57141 4.59876 4.60529 Alpha virt. eigenvalues -- 4.62480 4.64333 4.65191 4.66455 4.66720 Alpha virt. eigenvalues -- 4.69151 4.69770 4.72566 4.72659 4.73922 Alpha virt. eigenvalues -- 4.76547 4.77379 4.77931 4.78561 4.79313 Alpha virt. eigenvalues -- 4.81475 4.83127 4.85684 4.86145 4.87342 Alpha virt. eigenvalues -- 4.88462 4.89732 4.90971 4.93014 4.95752 Alpha virt. eigenvalues -- 4.97303 4.97757 5.02420 5.02793 5.04754 Alpha virt. eigenvalues -- 5.05427 5.07614 5.08910 5.10147 5.11544 Alpha virt. eigenvalues -- 5.11982 5.13750 5.14948 5.16295 5.16504 Alpha virt. eigenvalues -- 5.18034 5.19990 5.20918 5.22018 5.23912 Alpha virt. eigenvalues -- 5.25109 5.26112 5.26558 5.28640 5.29574 Alpha virt. eigenvalues -- 5.31398 5.33145 5.33903 5.35398 5.37778 Alpha virt. eigenvalues -- 5.39774 5.41761 5.44032 5.44660 5.45862 Alpha virt. eigenvalues -- 5.47231 5.50893 5.51327 5.52837 5.55767 Alpha virt. eigenvalues -- 5.57215 5.59050 5.62393 5.62866 5.65405 Alpha virt. eigenvalues -- 5.66393 5.70070 5.71439 5.77450 5.81171 Alpha virt. eigenvalues -- 5.82438 5.83338 5.84248 5.87268 5.90323 Alpha virt. eigenvalues -- 5.91949 5.94899 5.95558 5.97568 5.98738 Alpha virt. eigenvalues -- 6.01725 6.03308 6.04324 6.06329 6.09475 Alpha virt. eigenvalues -- 6.13260 6.14798 6.19137 6.21176 6.26562 Alpha virt. eigenvalues -- 6.28708 6.35168 6.40062 6.41868 6.44940 Alpha virt. eigenvalues -- 6.49343 6.50174 6.55635 6.59005 6.61697 Alpha virt. eigenvalues -- 6.62883 6.65080 6.67649 6.68899 6.71349 Alpha virt. eigenvalues -- 6.73560 6.74711 6.75498 6.78301 6.78875 Alpha virt. eigenvalues -- 6.83492 6.89740 6.92107 6.93621 7.05122 Alpha virt. eigenvalues -- 7.10687 7.16309 7.18299 7.19497 7.26043 Alpha virt. eigenvalues -- 7.27130 7.27895 7.34952 7.37946 7.44747 Alpha virt. eigenvalues -- 7.55700 7.66803 7.80489 7.95913 7.97784 Alpha virt. eigenvalues -- 8.28699 8.38993 13.23644 14.51263 16.83565 Alpha virt. eigenvalues -- 17.45726 17.64718 17.82490 17.97085 18.71669 Alpha virt. eigenvalues -- 19.47522 Beta occ. eigenvalues -- -19.35497 -19.29431 -19.26057 -10.35697 -10.33847 Beta occ. eigenvalues -- -10.29648 -10.29498 -10.28603 -10.28427 -1.26959 Beta occ. eigenvalues -- -1.13907 -0.95540 -0.91240 -0.85437 -0.80449 Beta occ. eigenvalues -- -0.77020 -0.71890 -0.66743 -0.60266 -0.59416 Beta occ. eigenvalues -- -0.58171 -0.55989 -0.55050 -0.53684 -0.51653 Beta occ. eigenvalues -- -0.49803 -0.49647 -0.48032 -0.46086 -0.44948 Beta occ. eigenvalues -- -0.44145 -0.43796 -0.42300 -0.40370 -0.37089 Beta occ. eigenvalues -- -0.33867 Beta virt. eigenvalues -- -0.02185 0.02370 0.03280 0.03562 0.04150 Beta virt. eigenvalues -- 0.05268 0.05391 0.05468 0.05825 0.06170 Beta virt. eigenvalues -- 0.07692 0.07963 0.08112 0.08761 0.09827 Beta virt. eigenvalues -- 0.10611 0.10783 0.11287 0.11582 0.12013 Beta virt. eigenvalues -- 0.12714 0.12991 0.13282 0.13616 0.14057 Beta virt. eigenvalues -- 0.14389 0.14741 0.14925 0.15443 0.16082 Beta virt. eigenvalues -- 0.16503 0.17099 0.17940 0.18071 0.18755 Beta virt. eigenvalues -- 0.19285 0.19530 0.20014 0.21021 0.21489 Beta virt. eigenvalues -- 0.22126 0.22196 0.22569 0.23014 0.23544 Beta virt. eigenvalues -- 0.24129 0.24585 0.25148 0.25446 0.25639 Beta virt. eigenvalues -- 0.26184 0.26569 0.27100 0.27295 0.28021 Beta virt. eigenvalues -- 0.28406 0.28767 0.28902 0.29277 0.30477 Beta virt. eigenvalues -- 0.31274 0.31608 0.31796 0.32378 0.32920 Beta virt. eigenvalues -- 0.33174 0.33971 0.34567 0.34823 0.35395 Beta virt. eigenvalues -- 0.35826 0.36303 0.36574 0.37229 0.37511 Beta virt. eigenvalues -- 0.38032 0.38208 0.38540 0.39066 0.39337 Beta virt. eigenvalues -- 0.39658 0.40278 0.40717 0.40897 0.41529 Beta virt. eigenvalues -- 0.41765 0.42099 0.42742 0.42881 0.43431 Beta virt. eigenvalues -- 0.44035 0.44974 0.45440 0.45652 0.46020 Beta virt. eigenvalues -- 0.46273 0.46624 0.47123 0.47512 0.47816 Beta virt. eigenvalues -- 0.48436 0.49193 0.49754 0.50233 0.50929 Beta virt. eigenvalues -- 0.51325 0.51434 0.52555 0.52909 0.53393 Beta virt. eigenvalues -- 0.53769 0.54871 0.54973 0.55374 0.55993 Beta virt. eigenvalues -- 0.56246 0.56492 0.56986 0.57579 0.58328 Beta virt. eigenvalues -- 0.59250 0.60096 0.60769 0.61176 0.61436 Beta virt. eigenvalues -- 0.61845 0.62126 0.63044 0.63572 0.64205 Beta virt. eigenvalues -- 0.64577 0.65522 0.66081 0.66503 0.67806 Beta virt. eigenvalues -- 0.68722 0.68994 0.69259 0.69443 0.70554 Beta virt. eigenvalues -- 0.71521 0.72434 0.73029 0.73321 0.73808 Beta virt. eigenvalues -- 0.74865 0.75928 0.76370 0.76699 0.77108 Beta virt. eigenvalues -- 0.77617 0.78789 0.79802 0.80240 0.80654 Beta virt. eigenvalues -- 0.81053 0.81681 0.82201 0.82777 0.83103 Beta virt. eigenvalues -- 0.83564 0.84072 0.84322 0.85408 0.86062 Beta virt. eigenvalues -- 0.86307 0.86571 0.87688 0.88163 0.88667 Beta virt. eigenvalues -- 0.88953 0.89534 0.90351 0.90584 0.91095 Beta virt. eigenvalues -- 0.91334 0.91950 0.92354 0.93035 0.93627 Beta virt. eigenvalues -- 0.94670 0.95010 0.95469 0.96067 0.96126 Beta virt. eigenvalues -- 0.97078 0.97771 0.98200 0.98780 0.99879 Beta virt. eigenvalues -- 1.00279 1.01828 1.02670 1.02759 1.03172 Beta virt. eigenvalues -- 1.04303 1.05366 1.05561 1.06325 1.06514 Beta virt. eigenvalues -- 1.07537 1.07720 1.08402 1.09346 1.09756 Beta virt. eigenvalues -- 1.10396 1.11782 1.11896 1.12644 1.13027 Beta virt. eigenvalues -- 1.13570 1.14420 1.14769 1.15784 1.16350 Beta virt. eigenvalues -- 1.17807 1.18411 1.18718 1.19241 1.20345 Beta virt. eigenvalues -- 1.20616 1.21081 1.21806 1.22809 1.23560 Beta virt. eigenvalues -- 1.24440 1.24866 1.25338 1.27167 1.27548 Beta virt. eigenvalues -- 1.27667 1.28667 1.29796 1.30040 1.31410 Beta virt. eigenvalues -- 1.32562 1.33310 1.33805 1.34097 1.34505 Beta virt. eigenvalues -- 1.35233 1.35815 1.35968 1.37369 1.38186 Beta virt. eigenvalues -- 1.39412 1.40444 1.41739 1.42254 1.42707 Beta virt. eigenvalues -- 1.43735 1.44829 1.45176 1.45612 1.46408 Beta virt. eigenvalues -- 1.46715 1.47373 1.48142 1.49025 1.49528 Beta virt. eigenvalues -- 1.49984 1.50615 1.51551 1.52275 1.53302 Beta virt. eigenvalues -- 1.53478 1.54206 1.55318 1.56131 1.56242 Beta virt. eigenvalues -- 1.56992 1.57283 1.57808 1.58448 1.59335 Beta virt. eigenvalues -- 1.60004 1.60798 1.61398 1.62045 1.62211 Beta virt. eigenvalues -- 1.63605 1.64093 1.64415 1.65441 1.65692 Beta virt. eigenvalues -- 1.66461 1.67069 1.67700 1.68536 1.69534 Beta virt. eigenvalues -- 1.69892 1.70422 1.71095 1.71950 1.72236 Beta virt. eigenvalues -- 1.73162 1.73647 1.74411 1.75475 1.76680 Beta virt. eigenvalues -- 1.77440 1.77803 1.78437 1.79073 1.79549 Beta virt. eigenvalues -- 1.80937 1.81153 1.81713 1.82379 1.83394 Beta virt. eigenvalues -- 1.84105 1.85679 1.86068 1.87357 1.88506 Beta virt. eigenvalues -- 1.88706 1.90050 1.90723 1.91226 1.91673 Beta virt. eigenvalues -- 1.92418 1.93780 1.94625 1.95021 1.95944 Beta virt. eigenvalues -- 1.97995 1.98547 1.99482 2.00732 2.01302 Beta virt. eigenvalues -- 2.02327 2.02526 2.03294 2.03839 2.05097 Beta virt. eigenvalues -- 2.06100 2.06594 2.08131 2.09117 2.10339 Beta virt. eigenvalues -- 2.10849 2.11520 2.12196 2.12416 2.14212 Beta virt. eigenvalues -- 2.15410 2.16733 2.17158 2.18051 2.19074 Beta virt. eigenvalues -- 2.19900 2.20602 2.20766 2.21421 2.22276 Beta virt. eigenvalues -- 2.23079 2.24167 2.25539 2.27039 2.28046 Beta virt. eigenvalues -- 2.28820 2.30505 2.31624 2.32093 2.32681 Beta virt. eigenvalues -- 2.33984 2.34055 2.36463 2.37383 2.37650 Beta virt. eigenvalues -- 2.39539 2.41023 2.41488 2.43266 2.44161 Beta virt. eigenvalues -- 2.45594 2.48049 2.49070 2.49505 2.51333 Beta virt. eigenvalues -- 2.52343 2.55536 2.56091 2.58366 2.59207 Beta virt. eigenvalues -- 2.62345 2.63165 2.64251 2.64869 2.68636 Beta virt. eigenvalues -- 2.69530 2.72177 2.72700 2.75795 2.77632 Beta virt. eigenvalues -- 2.80733 2.82888 2.83217 2.83936 2.85761 Beta virt. eigenvalues -- 2.86832 2.91954 2.94246 2.95799 2.97069 Beta virt. eigenvalues -- 2.99445 3.02011 3.05158 3.05684 3.06851 Beta virt. eigenvalues -- 3.08318 3.10211 3.13318 3.16315 3.17332 Beta virt. eigenvalues -- 3.21475 3.22286 3.23666 3.25197 3.27204 Beta virt. eigenvalues -- 3.29631 3.31014 3.31763 3.32712 3.33679 Beta virt. eigenvalues -- 3.35036 3.37024 3.37382 3.38293 3.40335 Beta virt. eigenvalues -- 3.41005 3.43362 3.45144 3.46812 3.48441 Beta virt. eigenvalues -- 3.49016 3.50130 3.50819 3.51822 3.52261 Beta virt. eigenvalues -- 3.53749 3.54993 3.55360 3.57170 3.58027 Beta virt. eigenvalues -- 3.58740 3.60792 3.61208 3.61909 3.63696 Beta virt. eigenvalues -- 3.64990 3.65713 3.66367 3.67399 3.67929 Beta virt. eigenvalues -- 3.69401 3.71116 3.72298 3.73095 3.73952 Beta virt. eigenvalues -- 3.74864 3.75557 3.77375 3.77713 3.79485 Beta virt. eigenvalues -- 3.80175 3.81105 3.82770 3.83231 3.84626 Beta virt. eigenvalues -- 3.85678 3.86683 3.88184 3.88837 3.90111 Beta virt. eigenvalues -- 3.90741 3.93598 3.94562 3.95863 3.96654 Beta virt. eigenvalues -- 3.97075 3.98993 3.99802 4.00480 4.00883 Beta virt. eigenvalues -- 4.02624 4.03656 4.04269 4.05696 4.08349 Beta virt. eigenvalues -- 4.08971 4.09489 4.11364 4.12118 4.12550 Beta virt. eigenvalues -- 4.13573 4.14520 4.15522 4.16756 4.17698 Beta virt. eigenvalues -- 4.19342 4.20482 4.21992 4.23759 4.25490 Beta virt. eigenvalues -- 4.25705 4.27862 4.29138 4.33460 4.34264 Beta virt. eigenvalues -- 4.34774 4.36636 4.38502 4.40129 4.41359 Beta virt. eigenvalues -- 4.42865 4.44364 4.44430 4.45309 4.46994 Beta virt. eigenvalues -- 4.48141 4.49644 4.50215 4.51670 4.52668 Beta virt. eigenvalues -- 4.54263 4.56282 4.56817 4.57564 4.60048 Beta virt. eigenvalues -- 4.60941 4.62613 4.64432 4.65336 4.66751 Beta virt. eigenvalues -- 4.66839 4.69459 4.69847 4.72665 4.72725 Beta virt. eigenvalues -- 4.74014 4.76804 4.77469 4.78047 4.78622 Beta virt. eigenvalues -- 4.79575 4.81674 4.83166 4.85799 4.86224 Beta virt. eigenvalues -- 4.87393 4.88491 4.89828 4.91014 4.93113 Beta virt. eigenvalues -- 4.95825 4.97336 4.97826 5.02501 5.02846 Beta virt. eigenvalues -- 5.04847 5.05447 5.07656 5.08946 5.10228 Beta virt. eigenvalues -- 5.11614 5.12002 5.13836 5.14981 5.16367 Beta virt. eigenvalues -- 5.16527 5.18065 5.20010 5.20943 5.22131 Beta virt. eigenvalues -- 5.23992 5.25141 5.26173 5.26595 5.28654 Beta virt. eigenvalues -- 5.29628 5.31462 5.33169 5.33992 5.35435 Beta virt. eigenvalues -- 5.37811 5.39824 5.41783 5.44075 5.44674 Beta virt. eigenvalues -- 5.45907 5.47247 5.50917 5.51342 5.52881 Beta virt. eigenvalues -- 5.55899 5.57245 5.59084 5.62511 5.62889 Beta virt. eigenvalues -- 5.65539 5.66430 5.70211 5.72075 5.77572 Beta virt. eigenvalues -- 5.81339 5.82473 5.83414 5.84322 5.87417 Beta virt. eigenvalues -- 5.91141 5.92080 5.94963 5.97644 5.97839 Beta virt. eigenvalues -- 5.98773 6.02369 6.03437 6.04636 6.06403 Beta virt. eigenvalues -- 6.09581 6.13751 6.15104 6.22876 6.25254 Beta virt. eigenvalues -- 6.28273 6.29674 6.35615 6.41788 6.43205 Beta virt. eigenvalues -- 6.46936 6.49897 6.50549 6.55731 6.61063 Beta virt. eigenvalues -- 6.62636 6.63852 6.65149 6.68275 6.70612 Beta virt. eigenvalues -- 6.71454 6.74913 6.75400 6.78408 6.79519 Beta virt. eigenvalues -- 6.83272 6.83726 6.91577 6.95084 6.97698 Beta virt. eigenvalues -- 7.05139 7.10809 7.18933 7.19971 7.20768 Beta virt. eigenvalues -- 7.26943 7.28028 7.30072 7.36238 7.38007 Beta virt. eigenvalues -- 7.47902 7.55707 7.66853 7.81482 7.97078 Beta virt. eigenvalues -- 7.97819 8.29724 8.38998 13.26610 14.52694 Beta virt. eigenvalues -- 16.83566 17.45733 17.64723 17.82491 17.97076 Beta virt. eigenvalues -- 18.71655 19.47521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.435656 0.496168 0.004575 -0.016829 -0.005035 -0.065035 2 C 0.496168 7.062855 0.466249 0.429339 -0.453242 -0.086543 3 H 0.004575 0.466249 0.354355 0.015785 -0.039309 -0.022894 4 H -0.016829 0.429339 0.015785 0.369718 -0.056096 0.011239 5 C -0.005035 -0.453242 -0.039309 -0.056096 5.914285 -0.580821 6 C -0.065035 -0.086543 -0.022894 0.011239 -0.580821 6.853834 7 H -0.021850 -0.010952 -0.000967 0.004210 -0.162750 0.477976 8 H -0.046878 -0.148756 -0.011723 -0.002685 -0.208239 0.532671 9 C 0.009696 -0.004716 0.004816 -0.000093 0.249153 -0.308993 10 H 0.000885 -0.004113 -0.001150 -0.000259 0.023531 -0.028891 11 H 0.000861 0.007653 0.001842 0.000217 0.012857 -0.196295 12 C 0.002576 0.001002 0.002498 -0.000881 -0.050973 0.045172 13 H -0.000384 -0.004089 0.000946 -0.000474 -0.001044 -0.050256 14 H 0.000361 0.000731 -0.000574 0.000168 0.004227 0.030745 15 C -0.009605 -0.095101 -0.020562 -0.026658 -0.358826 0.012621 16 H -0.003607 -0.048545 -0.011398 -0.002456 0.006653 0.022323 17 H 0.001621 0.024999 0.003582 -0.002745 -0.065634 -0.088150 18 H -0.002193 -0.046408 -0.006823 -0.008287 -0.099303 0.036501 19 O 0.000846 0.049415 0.002727 0.002273 -0.550591 0.092026 20 H 0.010143 -0.012083 -0.003981 -0.007988 0.039258 -0.018712 21 O -0.000105 0.001752 0.000140 0.000127 -0.002183 0.013750 22 O 0.000058 0.000099 -0.000035 0.000016 0.003434 0.007083 7 8 9 10 11 12 1 H -0.021850 -0.046878 0.009696 0.000885 0.000861 0.002576 2 C -0.010952 -0.148756 -0.004716 -0.004113 0.007653 0.001002 3 H -0.000967 -0.011723 0.004816 -0.001150 0.001842 0.002498 4 H 0.004210 -0.002685 -0.000093 -0.000259 0.000217 -0.000881 5 C -0.162750 -0.208239 0.249153 0.023531 0.012857 -0.050973 6 C 0.477976 0.532671 -0.308993 -0.028891 -0.196295 0.045172 7 H 0.596549 0.029297 -0.181933 -0.012500 -0.040161 0.028019 8 H 0.029297 0.662413 -0.102021 -0.033177 -0.029069 -0.040163 9 C -0.181933 -0.102021 6.000553 0.386555 0.489233 -0.068613 10 H -0.012500 -0.033177 0.386555 0.680724 -0.083212 0.021662 11 H -0.040161 -0.029069 0.489233 -0.083212 0.727914 -0.130272 12 C 0.028019 -0.040163 -0.068613 0.021662 -0.130272 5.962507 13 H 0.005890 0.012547 0.030833 -0.104648 0.008108 0.193945 14 H -0.000341 -0.032929 -0.049192 0.069072 -0.041676 0.345499 15 C -0.000942 0.057701 -0.039825 -0.007337 0.005107 -0.013059 16 H 0.004313 0.011175 -0.002906 -0.007823 -0.001636 -0.005147 17 H -0.001431 -0.000130 -0.001419 -0.009181 0.005500 0.034579 18 H -0.000818 0.004389 -0.011304 0.010276 -0.000976 0.001487 19 O 0.020808 0.016981 -0.036319 -0.006330 -0.003028 0.001339 20 H 0.000421 -0.002549 -0.002460 0.000281 0.000153 -0.000168 21 O -0.000227 0.002761 -0.073525 -0.007789 0.013359 -0.016831 22 O 0.000440 0.001411 -0.022360 -0.004125 -0.004335 -0.121836 13 14 15 16 17 18 1 H -0.000384 0.000361 -0.009605 -0.003607 0.001621 -0.002193 2 C -0.004089 0.000731 -0.095101 -0.048545 0.024999 -0.046408 3 H 0.000946 -0.000574 -0.020562 -0.011398 0.003582 -0.006823 4 H -0.000474 0.000168 -0.026658 -0.002456 -0.002745 -0.008287 5 C -0.001044 0.004227 -0.358826 0.006653 -0.065634 -0.099303 6 C -0.050256 0.030745 0.012621 0.022323 -0.088150 0.036501 7 H 0.005890 -0.000341 -0.000942 0.004313 -0.001431 -0.000818 8 H 0.012547 -0.032929 0.057701 0.011175 -0.000130 0.004389 9 C 0.030833 -0.049192 -0.039825 -0.002906 -0.001419 -0.011304 10 H -0.104648 0.069072 -0.007337 -0.007823 -0.009181 0.010276 11 H 0.008108 -0.041676 0.005107 -0.001636 0.005500 -0.000976 12 C 0.193945 0.345499 -0.013059 -0.005147 0.034579 0.001487 13 H 0.875868 -0.315721 0.006996 -0.002746 -0.018514 -0.004358 14 H -0.315721 0.732483 -0.002543 0.000378 0.004690 0.000992 15 C 0.006996 -0.002543 6.514064 0.378406 0.373187 0.491925 16 H -0.002746 0.000378 0.378406 0.361764 -0.029860 0.011445 17 H -0.018514 0.004690 0.373187 -0.029860 0.500229 -0.042099 18 H -0.004358 0.000992 0.491925 0.011445 -0.042099 0.446117 19 O 0.035007 -0.015914 0.094943 0.001891 0.011524 -0.007803 20 H -0.000701 0.002359 -0.000298 -0.001894 0.013100 0.004804 21 O 0.031245 0.031766 -0.000366 -0.000520 -0.005870 -0.000666 22 O 0.050032 0.018378 -0.002701 -0.000107 0.000664 -0.000085 19 20 21 22 1 H 0.000846 0.010143 -0.000105 0.000058 2 C 0.049415 -0.012083 0.001752 0.000099 3 H 0.002727 -0.003981 0.000140 -0.000035 4 H 0.002273 -0.007988 0.000127 0.000016 5 C -0.550591 0.039258 -0.002183 0.003434 6 C 0.092026 -0.018712 0.013750 0.007083 7 H 0.020808 0.000421 -0.000227 0.000440 8 H 0.016981 -0.002549 0.002761 0.001411 9 C -0.036319 -0.002460 -0.073525 -0.022360 10 H -0.006330 0.000281 -0.007789 -0.004125 11 H -0.003028 0.000153 0.013359 -0.004335 12 C 0.001339 -0.000168 -0.016831 -0.121836 13 H 0.035007 -0.000701 0.031245 0.050032 14 H -0.015914 0.002359 0.031766 0.018378 15 C 0.094943 -0.000298 -0.000366 -0.002701 16 H 0.001891 -0.001894 -0.000520 -0.000107 17 H 0.011524 0.013100 -0.005870 0.000664 18 H -0.007803 0.004804 -0.000666 -0.000085 19 O 8.915360 0.127321 0.002277 -0.001496 20 H 0.127321 0.804316 -0.000650 0.000313 21 O 0.002277 -0.000650 8.478950 -0.281646 22 O -0.001496 0.000313 -0.281646 8.752842 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000184 0.002547 0.000065 0.000661 -0.000283 -0.000506 2 C 0.002547 0.004145 -0.001096 -0.001830 -0.004608 0.003813 3 H 0.000065 -0.001096 -0.000106 -0.000449 0.001177 0.000848 4 H 0.000661 -0.001830 -0.000449 0.000433 0.003848 -0.000760 5 C -0.000283 -0.004608 0.001177 0.003848 0.057300 -0.028176 6 C -0.000506 0.003813 0.000848 -0.000760 -0.028176 0.036449 7 H 0.000551 -0.001400 -0.000665 -0.000178 0.002919 0.000442 8 H -0.003579 -0.000706 0.000448 -0.000430 -0.035285 0.007074 9 C 0.001132 -0.006133 -0.000801 0.000180 0.025689 -0.026569 10 H 0.000341 -0.000342 0.000000 0.000088 0.015996 -0.011018 11 H -0.000103 0.000907 0.000038 0.000011 -0.008739 0.019457 12 C -0.000102 0.002315 0.000220 -0.000005 -0.003369 -0.005404 13 H -0.000115 -0.001662 -0.000083 0.000075 -0.002270 0.004303 14 H 0.000054 0.000721 0.000080 -0.000049 0.007230 -0.010826 15 C -0.000547 0.001031 0.000108 -0.000632 -0.008678 0.005276 16 H -0.000215 0.000411 0.000251 -0.000209 -0.004114 -0.001742 17 H -0.000132 0.000803 0.000008 -0.000492 -0.012339 0.000740 18 H 0.000016 0.002500 0.000127 0.000274 -0.001867 0.000403 19 O -0.000210 -0.001778 -0.000180 -0.000554 -0.003121 0.003208 20 H 0.000138 0.000694 0.000030 0.000000 0.000062 -0.000689 21 O -0.000003 -0.000142 -0.000023 0.000001 -0.001488 0.003016 22 O -0.000003 -0.000016 0.000001 0.000002 -0.000496 -0.000159 7 8 9 10 11 12 1 H 0.000551 -0.003579 0.001132 0.000341 -0.000103 -0.000102 2 C -0.001400 -0.000706 -0.006133 -0.000342 0.000907 0.002315 3 H -0.000665 0.000448 -0.000801 0.000000 0.000038 0.000220 4 H -0.000178 -0.000430 0.000180 0.000088 0.000011 -0.000005 5 C 0.002919 -0.035285 0.025689 0.015996 -0.008739 -0.003369 6 C 0.000442 0.007074 -0.026569 -0.011018 0.019457 -0.005404 7 H -0.004728 -0.000344 0.000534 0.002772 -0.002470 0.001620 8 H -0.000344 0.060490 -0.026955 -0.017782 0.016615 -0.004487 9 C 0.000534 -0.026955 0.071622 0.033589 -0.027254 -0.018788 10 H 0.002772 -0.017782 0.033589 0.048469 -0.030548 -0.036107 11 H -0.002470 0.016615 -0.027254 -0.030548 0.030884 -0.002100 12 C 0.001620 -0.004487 -0.018788 -0.036107 -0.002100 0.029966 13 H -0.000546 0.002646 -0.028296 0.001520 -0.000459 0.031737 14 H 0.000861 -0.010354 0.006662 0.005552 -0.006287 -0.017943 15 C 0.000377 0.004549 -0.003742 -0.001817 0.002212 -0.000743 16 H 0.000606 0.001130 0.001206 -0.003725 0.000604 0.001486 17 H 0.000526 0.003328 -0.007128 -0.011614 0.002258 0.012889 18 H 0.000062 -0.000244 0.000411 0.000185 0.000030 -0.001808 19 O -0.000383 0.002874 -0.003247 0.000760 0.000113 0.002695 20 H -0.000007 -0.000544 0.000411 0.000012 -0.000002 -0.000284 21 O -0.000348 0.001277 0.024432 0.006416 0.005908 -0.019189 22 O 0.000069 -0.000228 -0.013595 -0.000845 -0.000302 0.002560 13 14 15 16 17 18 1 H -0.000115 0.000054 -0.000547 -0.000215 -0.000132 0.000016 2 C -0.001662 0.000721 0.001031 0.000411 0.000803 0.002500 3 H -0.000083 0.000080 0.000108 0.000251 0.000008 0.000127 4 H 0.000075 -0.000049 -0.000632 -0.000209 -0.000492 0.000274 5 C -0.002270 0.007230 -0.008678 -0.004114 -0.012339 -0.001867 6 C 0.004303 -0.010826 0.005276 -0.001742 0.000740 0.000403 7 H -0.000546 0.000861 0.000377 0.000606 0.000526 0.000062 8 H 0.002646 -0.010354 0.004549 0.001130 0.003328 -0.000244 9 C -0.028296 0.006662 -0.003742 0.001206 -0.007128 0.000411 10 H 0.001520 0.005552 -0.001817 -0.003725 -0.011614 0.000185 11 H -0.000459 -0.006287 0.002212 0.000604 0.002258 0.000030 12 C 0.031737 -0.017943 -0.000743 0.001486 0.012889 -0.001808 13 H 0.026157 -0.019067 0.000181 0.000189 0.000383 0.000060 14 H -0.019067 0.062965 -0.000976 -0.000139 -0.000956 -0.000117 15 C 0.000181 -0.000976 0.003074 0.000095 -0.001903 0.001474 16 H 0.000189 -0.000139 0.000095 0.001470 0.003486 -0.001039 17 H 0.000383 -0.000956 -0.001903 0.003486 0.011437 0.000453 18 H 0.000060 -0.000117 0.001474 -0.001039 0.000453 -0.001869 19 O -0.001407 0.000985 0.000331 0.000339 0.000190 0.000783 20 H -0.000100 0.000023 0.000057 -0.000032 -0.000025 0.000009 21 O -0.014386 -0.018329 0.000416 0.000045 -0.001757 0.000089 22 O 0.009130 0.011606 0.000289 0.000039 0.000857 0.000021 19 20 21 22 1 H -0.000210 0.000138 -0.000003 -0.000003 2 C -0.001778 0.000694 -0.000142 -0.000016 3 H -0.000180 0.000030 -0.000023 0.000001 4 H -0.000554 0.000000 0.000001 0.000002 5 C -0.003121 0.000062 -0.001488 -0.000496 6 C 0.003208 -0.000689 0.003016 -0.000159 7 H -0.000383 -0.000007 -0.000348 0.000069 8 H 0.002874 -0.000544 0.001277 -0.000228 9 C -0.003247 0.000411 0.024432 -0.013595 10 H 0.000760 0.000012 0.006416 -0.000845 11 H 0.000113 -0.000002 0.005908 -0.000302 12 C 0.002695 -0.000284 -0.019189 0.002560 13 H -0.001407 -0.000100 -0.014386 0.009130 14 H 0.000985 0.000023 -0.018329 0.011606 15 C 0.000331 0.000057 0.000416 0.000289 16 H 0.000339 -0.000032 0.000045 0.000039 17 H 0.000190 -0.000025 -0.001757 0.000857 18 H 0.000783 0.000009 0.000089 0.000021 19 O -0.000746 0.000204 -0.000172 -0.000043 20 H 0.000204 -0.000090 0.000010 -0.000017 21 O -0.000172 0.000010 0.466234 -0.161684 22 O -0.000043 -0.000017 -0.161684 0.861190 Mulliken charges and spin densities: 1 2 1 H 0.208076 -0.000108 2 C -1.625714 0.000175 3 H 0.261903 -0.000005 4 H 0.292359 -0.000015 5 C 2.380651 -0.000612 6 C -0.689353 -0.000822 7 H 0.266950 0.000270 8 H 0.326975 -0.000507 9 C -0.265156 0.003360 10 H 0.117549 0.001902 11 H 0.257855 0.000774 12 C -0.192341 -0.024839 13 H 0.251517 0.007990 14 H 0.217040 0.011696 15 C -1.357126 0.000434 16 H 0.320299 0.000142 17 H 0.291359 0.001011 18 H 0.223189 -0.000046 19 O -0.753257 0.000641 20 H 0.049016 -0.000140 21 O -0.185747 0.290324 22 O -0.396043 0.708375 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.863376 0.000046 5 C 2.380651 -0.000612 6 C -0.095428 -0.001058 9 C 0.110247 0.006036 12 C 0.276216 -0.005153 15 C -0.522279 0.001541 19 O -0.704241 0.000501 21 O -0.185747 0.290324 22 O -0.396043 0.708375 APT charges: 1 1 H -0.004210 2 C -0.009332 3 H -0.003182 4 H -0.025790 5 C 0.492370 6 C 0.075863 7 H -0.026645 8 H -0.024220 9 C 0.050661 10 H -0.016280 11 H -0.017859 12 C 0.414793 13 H -0.000217 14 H -0.020399 15 C -0.020390 16 H -0.000690 17 H -0.005658 18 H -0.019136 19 O -0.627867 20 H 0.230620 21 O -0.323263 22 O -0.119169 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.042514 5 C 0.492370 6 C 0.024998 9 C 0.016522 12 C 0.394178 15 C -0.045874 19 O -0.397247 21 O -0.323263 22 O -0.119169 Electronic spatial extent (au): = 1712.7555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6633 Y= -0.6706 Z= 0.5254 Tot= 4.7405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.3393 YY= -53.4475 ZZ= -55.7807 XY= 3.5635 XZ= 1.8739 YZ= 1.6038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4835 YY= 5.4084 ZZ= 3.0751 XY= 3.5635 XZ= 1.8739 YZ= 1.6038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.6534 YYY= 12.6125 ZZZ= -2.9091 XYY= 4.0725 XXY= 0.6854 XXZ= -2.4462 XZZ= -9.1882 YZZ= 0.0704 YYZ= 1.0787 XYZ= -1.1070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1856.2685 YYYY= -258.5628 ZZZZ= -245.8969 XXXY= 40.2224 XXXZ= 9.2832 YYYX= 21.4704 YYYZ= -3.9594 ZZZX= -3.7579 ZZZY= -1.5024 XXYY= -306.8471 XXZZ= -308.9973 YYZZ= -91.0940 XXYZ= 1.9060 YYXZ= 1.1817 ZZXY= -2.7305 N-N= 4.884938690477D+02 E-N=-2.057125629506D+03 KE= 4.593186298058D+02 Exact polarizability: 106.500 -4.097 83.964 -0.420 -0.107 79.277 Approx polarizability: 97.156 -4.475 95.032 0.699 -1.347 87.889 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00046 0.00017 0.00015 2 C(13) -0.00004 -0.04813 -0.01717 -0.01605 3 H(1) 0.00000 0.00404 0.00144 0.00135 4 H(1) 0.00000 -0.00926 -0.00330 -0.00309 5 C(13) 0.00010 0.11002 0.03926 0.03670 6 C(13) -0.00071 -0.79927 -0.28520 -0.26661 7 H(1) -0.00005 -0.23821 -0.08500 -0.07946 8 H(1) 0.00008 0.37257 0.13294 0.12428 9 C(13) -0.00101 -1.13340 -0.40442 -0.37806 10 H(1) -0.00006 -0.28192 -0.10060 -0.09404 11 H(1) -0.00015 -0.67516 -0.24091 -0.22521 12 C(13) -0.01061 -11.92978 -4.25684 -3.97935 13 H(1) 0.00476 21.28893 7.59642 7.10122 14 H(1) 0.00551 24.62988 8.78855 8.21564 15 C(13) 0.00000 -0.00010 -0.00003 -0.00003 16 H(1) 0.00000 -0.00118 -0.00042 -0.00039 17 H(1) 0.00001 0.03552 0.01267 0.01185 18 H(1) 0.00000 -0.00375 -0.00134 -0.00125 19 O(17) -0.00009 0.05176 0.01847 0.01727 20 H(1) -0.00001 -0.03047 -0.01087 -0.01017 21 O(17) 0.03989 -24.17886 -8.62762 -8.06520 22 O(17) 0.03941 -23.88984 -8.52449 -7.96879 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000889 -0.000484 -0.000405 2 Atom 0.001030 -0.000519 -0.000511 3 Atom 0.000794 -0.000378 -0.000415 4 Atom 0.000808 -0.000404 -0.000404 5 Atom 0.002239 -0.001071 -0.001169 6 Atom 0.001707 -0.000751 -0.000956 7 Atom 0.001508 -0.000515 -0.000993 8 Atom 0.002166 -0.001127 -0.001040 9 Atom 0.006799 -0.002734 -0.004065 10 Atom 0.004616 -0.001862 -0.002754 11 Atom 0.002447 0.001999 -0.004445 12 Atom 0.018913 -0.008498 -0.010415 13 Atom 0.015744 -0.005691 -0.010052 14 Atom 0.008991 -0.008126 -0.000865 15 Atom 0.001851 -0.001058 -0.000792 16 Atom 0.001182 -0.000677 -0.000505 17 Atom 0.002421 -0.001599 -0.000821 18 Atom 0.001116 -0.000618 -0.000498 19 Atom 0.002345 -0.001577 -0.000768 20 Atom 0.001597 -0.000645 -0.000952 21 Atom -0.703702 -0.552929 1.256631 22 Atom -1.350381 -0.963435 2.313815 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000113 -0.000349 0.000031 2 Atom -0.000107 -0.000126 0.000010 3 Atom -0.000227 -0.000027 0.000006 4 Atom 0.000075 -0.000057 -0.000004 5 Atom -0.000069 -0.000025 0.000037 6 Atom -0.001346 -0.000090 0.000174 7 Atom -0.001209 -0.000125 0.000100 8 Atom -0.001147 -0.001316 0.000402 9 Atom -0.004762 -0.000199 0.001188 10 Atom -0.004496 0.003562 -0.001797 11 Atom -0.007148 -0.000983 0.001088 12 Atom 0.000116 -0.006587 -0.002028 13 Atom 0.007559 0.001537 -0.000254 14 Atom -0.000057 -0.012684 -0.001049 15 Atom -0.000070 0.000689 0.000027 16 Atom -0.000344 0.000696 -0.000132 17 Atom 0.000231 0.001841 0.000104 18 Atom 0.000235 0.000540 0.000076 19 Atom 0.000790 -0.001293 0.000088 20 Atom 0.000906 -0.000215 -0.000066 21 Atom 0.181696 0.406846 0.794577 22 Atom 0.307331 0.755728 1.432729 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.265 -0.094 -0.088 0.1283 -0.6750 0.7266 1 H(1) Bbb -0.0005 -0.262 -0.093 -0.087 0.2225 0.7336 0.6421 Bcc 0.0010 0.526 0.188 0.176 0.9665 -0.0793 -0.2443 Baa -0.0005 -0.071 -0.025 -0.024 0.0421 0.9558 -0.2909 2 C(13) Bbb -0.0005 -0.070 -0.025 -0.023 0.0968 0.2859 0.9534 Bcc 0.0010 0.141 0.050 0.047 0.9944 -0.0683 -0.0805 Baa -0.0004 -0.225 -0.080 -0.075 0.1774 0.9682 -0.1763 3 H(1) Bbb -0.0004 -0.222 -0.079 -0.074 0.0535 0.1694 0.9841 Bcc 0.0008 0.446 0.159 0.149 0.9827 -0.1840 -0.0218 Baa -0.0004 -0.218 -0.078 -0.073 -0.0578 0.9953 0.0777 4 H(1) Bbb -0.0004 -0.217 -0.077 -0.072 0.0516 -0.0747 0.9959 Bcc 0.0008 0.435 0.155 0.145 0.9970 0.0616 -0.0470 Baa -0.0012 -0.159 -0.057 -0.053 0.0005 -0.3171 0.9484 5 C(13) Bbb -0.0011 -0.142 -0.051 -0.047 0.0222 0.9481 0.3170 Bcc 0.0022 0.301 0.107 0.100 0.9998 -0.0209 -0.0076 Baa -0.0014 -0.185 -0.066 -0.062 0.3766 0.8828 -0.2809 6 C(13) Bbb -0.0009 -0.124 -0.044 -0.041 0.1549 0.2389 0.9586 Bcc 0.0023 0.310 0.110 0.103 0.9133 -0.4045 -0.0468 Baa -0.0011 -0.584 -0.209 -0.195 0.3765 0.8486 -0.3716 7 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.2002 0.3172 0.9270 Bcc 0.0021 1.110 0.396 0.370 0.9045 -0.4234 -0.0505 Baa -0.0015 -0.807 -0.288 -0.269 0.3953 0.2551 0.8824 8 H(1) Bbb -0.0015 -0.791 -0.282 -0.264 0.1673 0.9246 -0.3423 Bcc 0.0030 1.598 0.570 0.533 0.9032 -0.2829 -0.3228 Baa -0.0055 -0.734 -0.262 -0.245 0.2819 0.7511 -0.5970 9 C(13) Bbb -0.0033 -0.448 -0.160 -0.149 0.2676 0.5360 0.8007 Bcc 0.0088 1.181 0.421 0.394 0.9214 -0.3855 -0.0498 Baa -0.0042 -2.241 -0.800 -0.748 -0.4947 -0.3349 0.8019 10 H(1) Bbb -0.0042 -2.214 -0.790 -0.739 0.2303 0.8393 0.4925 Bcc 0.0084 4.456 1.590 1.486 0.8380 -0.4284 0.3381 Baa -0.0050 -2.644 -0.943 -0.882 0.6527 0.7116 -0.2600 11 H(1) Bbb -0.0046 -2.439 -0.870 -0.814 0.2542 0.1176 0.9600 Bcc 0.0095 5.084 1.814 1.696 0.7137 -0.6927 -0.1042 Baa -0.0127 -1.709 -0.610 -0.570 0.1834 0.4203 0.8886 12 C(13) Bbb -0.0076 -1.020 -0.364 -0.340 -0.1052 0.9072 -0.4074 Bcc 0.0203 2.729 0.974 0.910 0.9774 0.0187 -0.2106 Baa -0.0103 -5.518 -1.969 -1.841 -0.1347 0.2710 0.9531 13 H(1) Bbb -0.0079 -4.198 -1.498 -1.400 -0.2733 0.9144 -0.2986 Bcc 0.0182 9.716 3.467 3.241 0.9525 0.3007 0.0491 Baa -0.0100 -5.326 -1.900 -1.776 0.5006 0.4376 0.7469 14 H(1) Bbb -0.0077 -4.109 -1.466 -1.371 -0.2631 0.8989 -0.3503 Bcc 0.0177 9.434 3.366 3.147 0.8247 0.0211 -0.5652 Baa -0.0011 -0.144 -0.052 -0.048 0.1016 0.9362 -0.3365 15 C(13) Bbb -0.0009 -0.127 -0.045 -0.042 -0.2160 0.3509 0.9112 Bcc 0.0020 0.271 0.097 0.090 0.9711 -0.0199 0.2378 Baa -0.0008 -0.405 -0.144 -0.135 -0.2565 0.3650 0.8950 16 H(1) Bbb -0.0007 -0.393 -0.140 -0.131 0.2714 0.9159 -0.2958 Bcc 0.0015 0.797 0.285 0.266 0.9276 -0.1670 0.3340 Baa -0.0017 -0.882 -0.315 -0.294 -0.4123 0.0116 0.9110 17 H(1) Bbb -0.0016 -0.860 -0.307 -0.287 -0.0426 0.9986 -0.0320 Bcc 0.0033 1.742 0.622 0.581 0.9101 0.0520 0.4112 Baa -0.0007 -0.354 -0.126 -0.118 -0.2416 -0.2955 0.9243 18 H(1) Bbb -0.0006 -0.346 -0.123 -0.115 -0.2025 0.9469 0.2498 Bcc 0.0013 0.700 0.250 0.233 0.9490 0.1268 0.2886 Baa -0.0019 0.136 0.048 0.045 -0.2859 0.8697 -0.4024 19 O(17) Bbb -0.0010 0.076 0.027 0.025 0.2175 0.4679 0.8566 Bcc 0.0029 -0.212 -0.076 -0.071 0.9333 0.1573 -0.3229 Baa -0.0010 -0.521 -0.186 -0.174 0.2646 -0.5665 0.7805 20 H(1) Bbb -0.0010 -0.511 -0.182 -0.170 -0.2153 0.7542 0.6204 Bcc 0.0019 1.032 0.368 0.344 0.9400 0.3321 -0.0776 Baa -0.8616 62.344 22.246 20.796 -0.3293 0.9031 -0.2755 21 O(17) Bbb -0.7788 56.354 20.109 18.798 0.9256 0.2512 -0.2831 Bcc 1.6404 -118.699 -42.355 -39.594 0.1864 0.3483 0.9187 Baa -1.5240 110.272 39.348 36.783 0.7082 -0.6957 0.1203 22 O(17) Bbb -1.4806 107.136 38.229 35.737 0.6816 0.6293 -0.3734 Bcc 3.0046 -217.408 -77.577 -72.520 0.1841 0.3464 0.9199 --------------------------------------------------------------------------------- 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 --- -9.6588 -0.0002 0.0005 0.0016 0.4231 4.7153 Low frequencies --- 45.4597 78.1966 110.6167 Diagonal vibrational polarizability: 25.2811964 9.2934325 38.7804982 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 45.4575 78.1946 110.6162 Red. masses -- 4.7640 6.0980 3.4853 Frc consts -- 0.0058 0.0220 0.0251 IR Inten -- 0.8247 0.2484 0.9207 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.08 -0.20 -0.17 0.09 -0.12 0.03 -0.13 0.01 2 6 -0.04 0.00 -0.19 -0.05 0.07 -0.12 0.05 -0.12 0.01 3 1 0.00 -0.04 -0.32 0.04 0.09 -0.19 -0.04 -0.16 0.02 4 1 0.01 -0.03 -0.21 -0.07 0.10 -0.17 0.13 -0.17 0.00 5 6 0.03 -0.01 0.01 -0.01 -0.01 0.03 0.07 0.02 0.02 6 6 -0.04 0.02 0.07 0.02 -0.07 0.16 -0.02 0.08 0.01 7 1 -0.05 0.01 0.04 0.02 -0.03 0.28 -0.07 0.05 0.00 8 1 -0.10 0.02 0.07 0.04 -0.21 0.15 -0.02 0.09 0.01 9 6 -0.01 0.07 0.14 0.00 0.00 0.11 -0.02 0.13 0.02 10 1 0.04 0.13 0.15 -0.06 0.10 0.12 -0.02 0.34 0.04 11 1 -0.03 0.05 0.22 0.01 -0.04 0.18 0.04 0.02 0.20 12 6 -0.02 0.05 0.10 0.02 -0.03 -0.05 -0.12 -0.01 -0.20 13 1 -0.05 0.06 0.10 -0.15 -0.03 0.04 -0.16 0.12 -0.43 14 1 0.03 0.04 0.09 0.27 0.00 -0.05 -0.20 -0.27 -0.25 15 6 0.24 -0.10 0.02 0.15 0.02 0.03 0.09 0.01 0.02 16 1 0.29 -0.13 -0.08 0.29 0.07 0.01 -0.04 -0.04 0.02 17 1 0.29 -0.11 0.16 0.16 -0.07 0.13 0.12 0.15 0.01 18 1 0.28 -0.12 -0.03 0.10 0.10 -0.06 0.20 -0.09 0.02 19 8 -0.03 0.03 0.16 -0.14 -0.05 0.07 0.16 0.07 0.03 20 1 0.02 0.01 0.11 -0.15 -0.02 -0.02 0.22 0.02 0.05 21 8 -0.03 0.03 0.04 -0.06 -0.10 -0.40 -0.06 -0.06 -0.04 22 8 -0.09 -0.09 -0.30 0.10 0.16 0.19 -0.14 -0.09 0.13 4 5 6 A A A Frequencies -- 114.7303 208.1602 236.1249 Red. masses -- 2.8398 2.3818 1.6024 Frc consts -- 0.0220 0.0608 0.0526 IR Inten -- 3.9856 5.1324 1.6633 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.15 0.03 0.05 0.15 0.01 -0.03 0.22 -0.04 2 6 0.03 -0.09 0.03 0.04 0.03 0.02 -0.02 -0.06 -0.01 3 1 -0.03 -0.09 0.09 0.04 -0.02 -0.08 -0.17 -0.26 -0.24 4 1 0.06 -0.11 0.00 0.03 0.01 0.12 0.13 -0.23 0.22 5 6 0.02 0.00 -0.02 0.03 -0.04 0.03 0.00 0.03 0.02 6 6 -0.02 0.04 -0.03 0.05 -0.07 0.06 -0.01 0.03 0.00 7 1 -0.04 0.01 -0.08 -0.05 -0.07 0.26 0.02 0.04 -0.04 8 1 -0.06 0.08 -0.02 0.22 -0.21 0.05 -0.01 0.07 0.00 9 6 0.00 0.05 0.02 -0.04 0.08 -0.14 -0.03 -0.09 -0.03 10 1 0.03 -0.12 0.00 -0.17 -0.03 -0.15 -0.05 -0.19 -0.04 11 1 -0.07 0.14 -0.10 -0.07 0.15 -0.26 0.04 -0.08 -0.13 12 6 0.02 0.14 0.23 0.00 0.14 -0.06 -0.03 -0.08 0.03 13 1 -0.13 -0.01 0.57 0.02 0.10 0.00 0.01 -0.11 0.06 14 1 0.21 0.48 0.28 -0.07 0.22 -0.05 -0.03 -0.04 0.04 15 6 -0.02 0.04 -0.03 0.06 0.01 0.02 0.04 0.08 0.01 16 1 -0.07 0.04 0.01 0.43 0.15 0.03 0.43 0.23 0.02 17 1 -0.02 0.10 -0.06 0.00 -0.32 0.09 -0.03 -0.27 0.07 18 1 0.01 0.02 -0.03 -0.20 0.27 -0.05 -0.24 0.36 -0.09 19 8 0.09 0.00 -0.08 -0.06 -0.11 -0.01 0.06 0.06 0.02 20 1 0.06 0.01 0.00 -0.03 -0.07 -0.16 0.13 0.02 -0.01 21 8 -0.04 -0.08 -0.14 0.04 0.05 0.03 -0.06 -0.02 0.01 22 8 -0.08 -0.08 0.03 -0.10 -0.08 0.04 0.02 0.04 -0.02 7 8 9 A A A Frequencies -- 259.2789 267.1459 286.1096 Red. masses -- 1.2383 1.1047 2.9678 Frc consts -- 0.0490 0.0465 0.1431 IR Inten -- 3.8880 84.8876 3.4336 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.54 -0.06 -0.06 -0.11 0.00 0.32 0.18 0.08 2 6 -0.01 0.03 0.00 -0.03 0.00 -0.02 0.16 0.17 0.09 3 1 -0.17 -0.26 -0.39 0.00 0.05 0.06 0.27 0.25 0.14 4 1 0.12 -0.19 0.45 -0.03 0.03 -0.11 -0.03 0.28 0.18 5 6 -0.01 -0.01 -0.02 -0.01 0.02 0.02 0.07 -0.02 -0.04 6 6 -0.01 -0.01 0.00 0.00 0.01 0.02 0.02 -0.01 -0.04 7 1 -0.01 -0.01 0.02 0.01 0.02 0.05 0.00 -0.03 -0.09 8 1 -0.04 -0.05 0.00 0.03 -0.01 0.01 -0.05 0.02 -0.03 9 6 0.02 0.05 0.07 -0.01 -0.03 -0.03 0.01 -0.01 0.07 10 1 0.07 0.14 0.08 -0.04 -0.08 -0.04 0.09 0.04 0.07 11 1 -0.01 0.03 0.17 0.00 -0.01 -0.10 0.04 -0.06 0.15 12 6 0.03 0.03 0.00 0.01 0.00 0.00 -0.10 -0.06 0.06 13 1 0.00 0.06 -0.04 0.03 -0.03 0.04 -0.13 -0.04 0.04 14 1 0.05 -0.03 -0.01 0.01 0.03 0.01 -0.08 -0.09 0.06 15 6 -0.07 -0.04 -0.01 0.00 0.00 0.02 0.05 -0.11 -0.03 16 1 -0.15 -0.07 -0.02 -0.10 -0.04 0.02 0.21 -0.10 -0.12 17 1 -0.07 0.01 -0.06 0.02 0.10 0.01 0.02 -0.30 0.01 18 1 -0.04 -0.09 0.04 0.07 -0.06 0.03 -0.07 -0.03 0.02 19 8 -0.01 -0.01 -0.02 -0.01 0.03 0.04 0.04 -0.06 -0.08 20 1 0.13 -0.04 -0.21 0.56 -0.12 -0.75 0.19 -0.07 -0.36 21 8 0.04 0.00 -0.01 0.01 0.00 0.00 -0.17 0.00 0.01 22 8 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.07 0.09 -0.02 10 11 12 A A A Frequencies -- 304.3066 358.0837 408.9400 Red. masses -- 1.4291 2.2861 2.4007 Frc consts -- 0.0780 0.1727 0.2365 IR Inten -- 2.1218 5.5365 3.8092 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.26 -0.04 -0.18 0.01 -0.12 0.11 -0.05 0.11 2 6 0.03 0.03 -0.02 -0.01 0.06 -0.13 -0.06 -0.01 0.11 3 1 -0.01 -0.08 -0.20 0.16 0.13 -0.16 -0.22 -0.04 0.22 4 1 0.06 -0.04 0.15 -0.07 0.15 -0.30 -0.02 -0.07 0.19 5 6 0.03 0.00 0.02 0.03 0.01 -0.01 -0.09 0.11 -0.04 6 6 0.04 -0.03 0.05 0.03 -0.05 0.13 -0.03 0.02 0.09 7 1 0.03 0.00 0.16 0.04 0.02 0.40 0.03 0.12 0.31 8 1 0.14 -0.11 0.04 0.12 -0.33 0.12 0.03 -0.21 0.08 9 6 -0.03 -0.06 -0.08 -0.03 -0.02 0.02 -0.05 -0.03 0.00 10 1 -0.10 -0.18 -0.09 -0.14 -0.08 0.01 -0.15 -0.08 0.00 11 1 0.02 -0.03 -0.22 0.00 0.00 -0.07 -0.03 0.00 -0.09 12 6 -0.04 -0.03 0.02 0.00 0.00 0.01 0.02 0.00 -0.01 13 1 -0.01 -0.07 0.09 0.02 -0.01 0.02 0.05 -0.02 0.01 14 1 -0.06 0.07 0.04 0.01 0.01 0.01 0.03 0.01 -0.01 15 6 0.06 0.05 0.01 -0.14 -0.07 0.00 0.10 -0.12 -0.02 16 1 -0.37 -0.07 0.07 -0.11 -0.07 -0.03 0.17 -0.27 -0.36 17 1 0.14 0.48 -0.05 -0.24 -0.24 -0.13 0.19 -0.21 0.26 18 1 0.39 -0.24 0.02 -0.30 0.00 0.18 0.21 -0.25 0.06 19 8 0.01 -0.02 -0.02 0.16 0.07 -0.02 -0.01 0.11 -0.14 20 1 -0.11 0.02 0.12 0.12 0.03 0.21 -0.10 0.13 0.00 21 8 -0.06 0.01 0.02 -0.01 0.01 0.00 0.04 -0.01 0.00 22 8 -0.03 0.03 -0.01 -0.03 0.00 0.01 0.03 -0.02 0.00 13 14 15 A A A Frequencies -- 451.5007 463.9622 511.4448 Red. masses -- 2.6591 2.8331 4.8623 Frc consts -- 0.3194 0.3593 0.7494 IR Inten -- 5.0982 6.8075 11.0743 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.27 0.00 -0.35 -0.02 -0.06 0.10 0.06 0.00 2 6 0.08 -0.13 -0.01 -0.05 -0.03 -0.07 0.03 0.03 0.00 3 1 -0.19 -0.20 0.12 -0.03 -0.08 -0.20 0.12 0.08 0.02 4 1 0.29 -0.27 -0.04 0.09 -0.08 -0.24 -0.09 0.10 0.06 5 6 0.06 0.08 -0.07 0.04 0.06 0.13 0.00 -0.06 -0.03 6 6 0.15 0.01 0.03 0.06 0.15 0.03 -0.10 0.00 0.03 7 1 0.14 0.09 0.32 0.03 0.08 -0.18 -0.25 -0.02 0.26 8 1 0.27 -0.27 0.01 0.06 0.39 0.03 0.03 -0.19 0.01 9 6 0.11 0.06 -0.02 0.06 0.07 -0.03 -0.12 0.21 -0.08 10 1 0.14 0.06 -0.02 0.02 -0.01 -0.04 -0.17 0.20 -0.08 11 1 0.18 0.01 0.01 0.15 0.05 -0.11 -0.15 0.21 -0.07 12 6 -0.04 -0.01 0.03 -0.04 -0.01 0.00 -0.18 0.05 0.02 13 1 -0.11 0.00 0.05 -0.10 0.01 -0.01 -0.36 0.07 0.09 14 1 -0.09 0.02 0.04 -0.08 -0.01 0.00 -0.35 0.16 0.04 15 6 -0.06 -0.04 -0.08 -0.02 -0.06 0.18 0.00 0.01 -0.05 16 1 -0.10 -0.07 -0.12 -0.03 -0.15 0.02 0.00 0.06 0.04 17 1 -0.13 -0.12 -0.19 -0.05 -0.18 0.19 -0.01 0.05 -0.09 18 1 -0.15 -0.03 0.10 -0.06 -0.10 0.38 -0.01 0.04 -0.12 19 8 -0.15 0.06 0.07 -0.02 -0.12 -0.16 0.03 -0.02 0.04 20 1 -0.13 0.09 -0.09 -0.23 0.05 -0.20 0.09 -0.06 0.06 21 8 -0.08 -0.02 0.03 -0.03 -0.04 0.02 -0.01 -0.22 0.09 22 8 -0.01 0.05 -0.02 0.05 0.02 -0.02 0.32 0.01 -0.07 16 17 18 A A A Frequencies -- 572.9031 733.5478 810.1873 Red. masses -- 2.5020 2.4343 1.4578 Frc consts -- 0.4838 0.7718 0.5638 IR Inten -- 3.4027 1.0438 3.7059 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.04 -0.05 0.12 -0.07 -0.05 -0.04 0.02 0.01 2 6 0.19 -0.02 -0.05 0.15 -0.01 -0.06 -0.02 0.00 0.01 3 1 0.12 -0.04 -0.01 0.09 -0.05 -0.05 0.01 0.01 0.00 4 1 0.22 -0.05 -0.01 0.25 -0.07 -0.12 -0.05 0.02 0.01 5 6 0.10 0.04 -0.02 0.02 0.04 0.00 0.01 0.02 0.01 6 6 -0.10 0.11 0.11 -0.06 -0.13 -0.10 -0.02 0.10 0.04 7 1 -0.10 0.04 -0.16 -0.07 -0.10 0.03 -0.01 0.13 0.11 8 1 -0.29 0.28 0.12 0.02 -0.23 -0.11 0.08 0.06 0.04 9 6 -0.15 -0.06 0.06 -0.09 -0.05 -0.03 -0.03 -0.04 -0.05 10 1 -0.41 -0.28 0.05 0.14 0.35 0.01 0.05 0.43 0.00 11 1 -0.04 0.03 -0.27 -0.24 -0.16 0.42 0.13 -0.29 0.36 12 6 0.01 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 -0.05 -0.05 13 1 0.07 0.01 -0.09 0.08 -0.13 0.18 0.18 -0.33 0.35 14 1 0.08 -0.11 -0.04 -0.03 0.24 0.03 -0.01 0.45 0.04 15 6 -0.02 -0.01 -0.04 0.00 0.03 0.20 0.00 -0.01 -0.08 16 1 -0.13 -0.05 -0.05 0.01 0.00 0.16 -0.02 -0.02 -0.10 17 1 -0.11 -0.06 -0.24 0.00 -0.01 0.23 -0.02 -0.02 -0.11 18 1 -0.09 -0.02 0.16 -0.01 0.01 0.26 -0.03 0.00 -0.03 19 8 -0.08 -0.02 0.02 -0.05 0.10 -0.05 0.02 -0.07 0.03 20 1 -0.14 0.07 -0.11 -0.07 0.12 -0.06 -0.03 -0.02 -0.02 21 8 0.07 0.02 -0.02 0.02 0.00 0.00 0.03 0.03 0.00 22 8 0.02 -0.03 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 864.2850 918.0187 937.3122 Red. masses -- 1.8213 2.2231 1.4788 Frc consts -- 0.8016 1.1039 0.7655 IR Inten -- 0.5701 22.0266 0.0663 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.04 -0.05 -0.23 -0.11 0.06 -0.36 0.08 0.04 2 6 0.05 -0.03 -0.04 -0.05 0.08 0.04 0.11 -0.03 0.05 3 1 0.16 0.03 -0.02 -0.37 -0.06 0.08 0.36 -0.07 -0.29 4 1 -0.10 0.05 0.05 0.28 -0.12 -0.13 0.16 0.02 -0.25 5 6 -0.06 -0.03 -0.04 0.07 0.14 0.01 -0.06 0.02 0.08 6 6 -0.10 0.16 -0.06 -0.01 -0.02 -0.12 0.00 -0.01 0.00 7 1 -0.17 0.28 0.52 -0.05 0.03 0.16 0.02 0.01 0.01 8 1 0.16 -0.38 -0.09 0.16 -0.23 -0.13 0.06 0.03 0.00 9 6 0.02 0.03 -0.02 -0.09 -0.03 0.01 -0.01 0.00 0.00 10 1 0.23 -0.13 -0.04 0.16 -0.07 0.00 0.05 -0.01 0.00 11 1 0.12 0.02 -0.10 -0.28 0.03 0.10 -0.06 0.01 0.02 12 6 0.02 -0.07 0.06 -0.05 0.01 0.07 0.00 0.01 0.01 13 1 0.08 0.00 -0.10 -0.04 0.14 -0.17 -0.01 0.05 -0.05 14 1 0.12 -0.26 0.02 0.01 -0.28 0.02 -0.01 -0.06 0.00 15 6 -0.02 -0.02 0.08 0.03 0.05 -0.04 -0.09 0.03 -0.08 16 1 0.06 0.07 0.20 -0.06 -0.09 -0.25 0.14 -0.07 -0.43 17 1 0.04 0.09 0.17 -0.04 -0.10 -0.13 0.10 0.01 0.41 18 1 0.02 0.03 -0.14 -0.02 -0.02 0.28 0.17 -0.13 -0.25 19 8 0.00 -0.05 0.01 0.06 -0.12 0.06 -0.01 0.00 0.01 20 1 -0.01 -0.04 0.01 -0.10 0.03 -0.07 0.02 -0.01 -0.01 21 8 0.03 0.03 -0.02 0.04 0.02 -0.03 0.00 0.00 0.00 22 8 -0.02 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 972.7754 983.9171 1014.7049 Red. masses -- 3.0028 2.5417 1.2984 Frc consts -- 1.6742 1.4497 0.7877 IR Inten -- 14.8346 21.0734 0.3168 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 -0.13 -0.06 -0.37 0.09 0.08 0.27 0.13 -0.07 2 6 0.03 0.05 -0.08 -0.02 -0.02 0.09 -0.02 -0.09 -0.04 3 1 -0.29 0.01 0.17 0.18 -0.02 -0.14 0.29 0.09 0.00 4 1 0.19 -0.10 0.05 -0.07 0.06 -0.10 -0.40 0.13 0.21 5 6 -0.08 0.10 -0.08 0.10 -0.03 0.09 -0.02 0.00 0.00 6 6 -0.06 -0.02 0.02 -0.11 0.00 -0.02 -0.01 -0.01 0.02 7 1 0.01 0.01 -0.05 -0.34 -0.09 0.14 0.00 -0.02 -0.03 8 1 -0.27 -0.05 0.02 0.08 -0.07 -0.03 0.13 0.12 0.02 9 6 0.04 0.04 -0.01 -0.02 0.06 -0.06 0.02 -0.01 -0.04 10 1 -0.17 0.07 0.00 0.12 0.11 -0.06 0.18 0.02 -0.04 11 1 -0.01 0.11 -0.10 -0.16 0.10 0.03 -0.07 -0.02 0.08 12 6 0.22 0.01 -0.09 0.22 -0.05 0.00 -0.02 0.01 0.03 13 1 0.11 -0.06 0.09 0.21 -0.03 -0.03 -0.02 0.08 -0.08 14 1 0.13 0.15 -0.06 0.20 -0.15 -0.01 -0.04 -0.10 0.01 15 6 -0.06 0.08 0.05 0.07 -0.01 -0.06 0.03 0.10 0.00 16 1 0.05 -0.08 -0.32 -0.11 -0.02 0.04 -0.10 -0.15 -0.38 17 1 0.04 -0.06 0.39 -0.08 -0.06 -0.42 -0.06 -0.19 -0.03 18 1 0.09 -0.09 0.16 -0.10 0.05 0.16 -0.01 -0.05 0.48 19 8 0.06 -0.12 0.06 -0.03 0.06 -0.03 -0.01 0.00 0.01 20 1 0.10 -0.16 0.10 -0.15 0.18 -0.13 0.04 -0.04 0.03 21 8 -0.13 -0.08 0.07 -0.10 -0.06 0.04 0.01 0.01 -0.01 22 8 -0.01 0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1041.7089 1080.7303 1115.1783 Red. masses -- 2.0107 1.6202 2.5841 Frc consts -- 1.2856 1.1150 1.8934 IR Inten -- 11.9734 12.2868 5.4960 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.06 -0.03 0.25 -0.15 -0.05 0.06 0.04 -0.02 2 6 -0.01 -0.05 -0.02 0.02 0.06 -0.07 -0.04 -0.03 -0.01 3 1 0.14 0.04 0.00 -0.29 0.00 0.15 0.04 0.03 0.03 4 1 -0.18 0.05 0.09 0.22 -0.11 0.04 -0.18 0.04 0.08 5 6 -0.02 0.02 0.01 -0.04 -0.03 0.06 0.04 -0.02 -0.03 6 6 0.10 0.08 -0.03 0.00 -0.01 0.10 0.17 0.00 -0.08 7 1 0.45 0.30 0.04 -0.16 -0.15 -0.08 0.02 -0.08 -0.08 8 1 0.28 0.08 -0.04 0.27 0.38 0.10 0.22 0.07 -0.08 9 6 -0.12 -0.11 0.03 -0.03 0.02 -0.11 -0.16 0.17 0.05 10 1 -0.04 0.10 0.05 0.25 0.20 -0.10 -0.52 0.15 0.05 11 1 -0.43 -0.03 0.22 -0.17 -0.02 0.18 -0.19 0.25 -0.11 12 6 0.09 0.13 -0.02 0.03 -0.03 0.10 0.02 -0.19 0.03 13 1 0.01 0.21 -0.14 0.16 0.07 -0.15 0.16 -0.31 0.17 14 1 -0.03 -0.07 -0.05 -0.05 -0.30 0.05 0.30 -0.11 0.05 15 6 0.00 -0.05 0.00 -0.03 -0.03 -0.03 -0.04 0.03 0.02 16 1 0.03 0.07 0.21 0.03 0.02 0.03 0.05 -0.01 -0.12 17 1 0.01 0.09 -0.05 0.02 0.05 0.03 0.03 -0.01 0.21 18 1 -0.03 0.04 -0.21 0.01 0.00 -0.19 0.07 -0.05 -0.01 19 8 0.01 -0.02 0.00 0.00 0.02 -0.02 -0.01 0.01 0.00 20 1 -0.09 0.07 -0.07 0.12 -0.11 0.11 0.04 -0.03 0.03 21 8 -0.07 -0.05 0.02 0.00 0.00 -0.02 0.03 0.03 0.00 22 8 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 28 29 30 A A A Frequencies -- 1163.7753 1188.8585 1205.8454 Red. masses -- 1.4701 1.4519 2.2432 Frc consts -- 1.1731 1.2090 1.9218 IR Inten -- 52.7752 2.0639 39.1966 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.07 0.05 0.23 -0.07 -0.05 -0.01 -0.07 0.00 2 6 0.04 0.04 0.04 0.00 0.01 -0.06 -0.06 0.03 -0.02 3 1 -0.05 -0.06 -0.08 -0.10 0.04 0.11 -0.23 0.01 0.13 4 1 0.25 -0.06 -0.15 0.02 -0.05 0.10 -0.07 0.00 0.11 5 6 -0.08 -0.09 -0.02 0.00 -0.02 0.12 0.20 -0.15 -0.01 6 6 0.03 0.06 -0.03 -0.02 0.00 -0.03 0.02 0.07 -0.03 7 1 0.06 0.11 0.08 -0.17 -0.05 0.09 -0.36 -0.11 0.10 8 1 0.20 0.02 -0.04 0.35 0.10 -0.04 0.12 -0.10 -0.04 9 6 -0.03 -0.01 0.04 0.00 -0.01 0.07 -0.04 -0.07 0.05 10 1 -0.02 -0.05 0.04 0.25 -0.28 0.03 0.01 -0.06 0.05 11 1 0.03 -0.02 -0.01 -0.11 0.09 -0.05 0.33 -0.25 0.01 12 6 0.01 0.02 -0.03 -0.02 -0.01 -0.10 0.02 0.10 -0.01 13 1 -0.03 0.00 0.03 -0.43 -0.05 0.19 0.28 0.08 -0.11 14 1 0.09 0.05 -0.02 0.47 0.19 -0.08 -0.22 0.04 -0.01 15 6 0.07 0.04 0.00 -0.01 0.00 -0.03 -0.09 0.06 0.01 16 1 -0.12 -0.05 -0.02 0.02 -0.02 -0.10 0.13 -0.02 -0.27 17 1 -0.05 -0.12 -0.19 -0.01 0.00 -0.02 0.04 -0.05 0.37 18 1 -0.06 0.03 0.30 0.02 -0.02 -0.09 0.18 -0.15 -0.02 19 8 -0.05 0.01 -0.04 0.01 0.01 -0.01 -0.03 0.04 -0.01 20 1 0.45 -0.47 0.39 -0.08 0.10 -0.07 0.02 0.00 0.02 21 8 -0.01 0.00 0.01 0.00 0.01 0.04 -0.04 -0.02 -0.01 22 8 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 31 32 33 A A A Frequencies -- 1255.9966 1277.6763 1312.2504 Red. masses -- 1.8127 11.5720 1.5556 Frc consts -- 1.6849 11.1301 1.5783 IR Inten -- 5.6927 11.2054 19.1145 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.07 -0.05 0.04 -0.07 -0.01 0.00 0.12 0.00 2 6 0.02 0.01 -0.06 -0.01 0.02 -0.02 0.01 -0.04 0.02 3 1 0.01 0.05 0.06 -0.09 0.01 0.06 0.13 -0.01 -0.07 4 1 0.10 -0.08 0.07 0.04 -0.04 0.06 -0.06 0.06 -0.10 5 6 -0.11 0.00 0.19 0.04 -0.08 0.06 -0.06 0.13 -0.07 6 6 0.00 -0.03 -0.10 -0.02 0.03 -0.03 0.04 -0.04 0.00 7 1 0.01 0.03 0.09 0.19 0.17 0.06 -0.45 -0.32 -0.05 8 1 0.08 -0.10 -0.09 -0.04 -0.13 -0.03 0.32 0.21 -0.01 9 6 0.02 0.03 0.07 0.02 -0.04 0.00 -0.07 0.02 0.05 10 1 -0.35 -0.02 0.08 -0.29 0.11 0.03 0.23 -0.19 0.03 11 1 0.26 -0.01 -0.12 -0.14 0.03 0.05 0.40 -0.18 -0.06 12 6 0.01 0.01 0.02 -0.06 0.04 0.02 -0.01 0.06 -0.03 13 1 0.45 -0.07 -0.07 0.15 0.03 -0.06 0.31 -0.04 -0.02 14 1 -0.50 0.09 0.05 0.05 -0.04 0.00 0.08 0.01 -0.03 15 6 0.04 0.00 -0.04 -0.01 0.03 -0.01 0.01 -0.04 0.00 16 1 -0.10 -0.06 -0.07 0.00 -0.03 -0.12 -0.01 0.04 0.16 17 1 -0.04 -0.05 -0.22 -0.02 -0.07 0.02 0.04 0.10 -0.01 18 1 -0.05 0.06 -0.02 0.06 -0.04 0.00 -0.09 0.06 -0.01 19 8 0.02 0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 20 1 -0.11 0.12 -0.09 -0.02 0.03 -0.02 0.02 -0.04 0.03 21 8 -0.02 0.00 -0.03 0.39 -0.45 0.09 0.01 -0.05 0.01 22 8 0.01 -0.01 0.00 -0.36 0.43 -0.09 -0.01 0.02 -0.01 34 35 36 A A A Frequencies -- 1321.8042 1349.7852 1373.2376 Red. masses -- 1.1474 1.3885 1.3116 Frc consts -- 1.1811 1.4905 1.4573 IR Inten -- 1.1927 23.7950 8.1643 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.01 -0.01 -0.04 -0.11 0.03 -0.04 -0.05 0.03 2 6 0.00 0.00 -0.01 0.01 0.04 0.01 0.02 0.02 0.03 3 1 0.02 0.01 0.01 -0.08 -0.06 -0.08 -0.08 -0.09 -0.11 4 1 0.02 -0.02 0.01 0.09 -0.02 -0.04 0.02 0.05 -0.11 5 6 -0.03 0.00 0.04 -0.04 -0.11 -0.05 -0.05 -0.06 -0.09 6 6 0.02 0.00 -0.02 -0.03 -0.04 0.03 -0.04 0.00 0.00 7 1 -0.04 -0.04 -0.04 0.47 0.22 -0.05 -0.16 -0.05 0.05 8 1 -0.13 -0.13 -0.02 0.09 0.12 0.03 0.50 0.27 -0.02 9 6 -0.03 -0.02 -0.06 -0.05 0.06 0.00 0.04 -0.03 0.02 10 1 -0.32 0.30 -0.01 0.26 -0.11 -0.03 -0.36 0.15 0.05 11 1 0.47 -0.32 0.05 0.21 -0.05 -0.05 0.02 -0.01 -0.01 12 6 0.00 0.04 0.05 -0.05 0.03 -0.01 0.05 -0.02 0.02 13 1 -0.30 0.19 -0.06 0.37 -0.10 -0.01 -0.38 0.10 0.03 14 1 0.48 -0.22 -0.01 0.31 -0.07 -0.03 -0.28 0.03 0.03 15 6 0.01 0.00 0.00 0.01 0.03 0.00 0.01 0.02 0.00 16 1 -0.03 -0.03 -0.04 -0.10 -0.01 0.01 -0.08 0.02 0.08 17 1 -0.02 -0.02 -0.06 0.00 -0.12 0.08 0.03 -0.06 0.12 18 1 0.00 0.02 -0.03 0.00 -0.02 0.13 -0.02 -0.01 0.13 19 8 0.01 0.00 0.00 0.03 0.01 0.02 0.03 0.00 0.03 20 1 -0.03 0.04 -0.03 -0.26 0.29 -0.23 -0.21 0.23 -0.19 21 8 -0.01 0.00 0.02 -0.02 -0.01 0.01 0.02 0.01 -0.01 22 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1409.8347 1414.7349 1427.7697 Red. masses -- 1.3065 1.6616 1.4399 Frc consts -- 1.5301 1.9594 1.7294 IR Inten -- 20.4831 15.5126 16.0866 Atom AN X Y Z X Y Z X Y Z 1 1 0.39 -0.10 0.04 -0.25 -0.09 0.00 -0.14 0.07 -0.01 2 6 -0.09 0.02 0.05 0.09 0.01 -0.02 0.04 -0.01 0.00 3 1 0.27 0.02 -0.31 -0.26 -0.13 0.06 -0.16 -0.07 0.07 4 1 0.26 -0.15 -0.22 -0.18 0.16 0.10 -0.13 0.12 -0.01 5 6 0.00 -0.03 -0.05 -0.11 -0.07 -0.01 -0.01 0.01 -0.03 6 6 0.02 0.02 0.02 0.14 0.08 0.02 -0.03 0.02 0.00 7 1 -0.05 -0.04 -0.03 -0.37 -0.21 -0.03 -0.15 -0.06 -0.02 8 1 -0.01 -0.01 0.02 -0.40 -0.19 0.04 0.24 0.02 -0.01 9 6 -0.01 0.00 0.00 -0.04 -0.02 0.00 0.13 -0.04 -0.01 10 1 0.08 -0.03 -0.01 0.24 -0.06 -0.02 -0.42 0.04 0.03 11 1 -0.03 0.00 0.02 -0.17 0.03 0.03 -0.30 0.12 0.12 12 6 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.10 0.04 0.00 13 1 -0.03 0.01 -0.01 -0.07 0.00 0.01 0.44 -0.07 -0.07 14 1 -0.06 0.03 0.01 -0.10 0.05 0.00 0.40 -0.04 -0.03 15 6 0.00 0.02 0.11 0.04 0.03 0.03 0.00 0.00 0.06 16 1 0.07 -0.20 -0.37 -0.19 -0.13 -0.11 -0.01 -0.11 -0.17 17 1 -0.17 0.01 -0.36 -0.06 -0.13 -0.10 -0.08 0.01 -0.17 18 1 0.10 0.08 -0.34 -0.03 0.11 -0.09 0.03 0.07 -0.21 19 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 20 1 -0.06 0.06 -0.04 -0.18 0.20 -0.16 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 40 41 42 A A A Frequencies -- 1430.7415 1478.8367 1486.3779 Red. masses -- 1.2966 1.0765 1.0524 Frc consts -- 1.5638 1.3871 1.3699 IR Inten -- 2.0193 2.6716 0.5072 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.12 -0.03 0.02 -0.17 0.02 0.06 0.45 -0.05 2 6 0.07 -0.02 -0.03 0.02 0.01 0.01 -0.01 -0.04 0.00 3 1 -0.25 -0.04 0.24 -0.07 -0.12 -0.17 -0.05 0.09 0.29 4 1 -0.21 0.14 0.11 -0.14 0.10 0.04 0.11 -0.03 -0.29 5 6 0.02 0.02 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 6 6 -0.06 -0.05 0.00 0.03 -0.05 -0.04 0.01 -0.01 -0.01 7 1 0.28 0.12 -0.05 -0.05 0.10 0.57 0.00 0.04 0.14 8 1 0.20 0.09 -0.01 -0.31 0.50 0.00 -0.08 0.13 0.00 9 6 -0.05 0.04 0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 10 1 0.10 -0.02 0.00 -0.05 -0.06 -0.01 -0.05 -0.19 -0.03 11 1 0.27 -0.09 -0.07 0.00 -0.04 0.08 0.01 -0.08 0.19 12 6 0.05 -0.02 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 13 1 -0.18 0.04 0.02 0.02 0.05 -0.11 -0.03 0.03 -0.04 14 1 -0.18 0.02 0.02 0.07 0.10 0.02 -0.01 0.05 0.01 15 6 -0.01 -0.01 0.08 -0.02 0.00 0.01 0.01 0.04 0.00 16 1 0.12 -0.15 -0.31 0.25 0.09 0.01 -0.26 0.02 0.17 17 1 -0.12 0.11 -0.30 -0.06 0.06 -0.16 -0.11 -0.47 0.04 18 1 0.05 0.08 -0.28 0.13 -0.15 0.08 0.24 -0.10 -0.23 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.06 -0.07 0.06 0.01 -0.01 0.01 0.01 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1493.8044 1502.7323 1508.7353 Red. masses -- 1.0626 1.0901 1.0708 Frc consts -- 1.3970 1.4504 1.4361 IR Inten -- 3.9577 0.5088 15.6283 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.09 0.00 -0.16 -0.11 0.00 -0.18 -0.28 0.02 2 6 -0.02 0.01 -0.03 0.00 0.01 -0.02 0.00 0.02 -0.02 3 1 0.28 0.24 0.15 0.16 0.11 0.04 0.16 0.06 -0.08 4 1 0.18 -0.24 0.35 0.09 -0.13 0.22 0.01 -0.09 0.33 5 6 0.02 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.02 -0.01 6 6 0.00 -0.02 -0.02 0.00 0.01 0.01 -0.01 0.01 0.01 7 1 -0.04 0.04 0.28 0.00 -0.03 -0.16 -0.02 -0.03 -0.12 8 1 -0.09 0.28 0.00 0.10 -0.11 0.00 0.08 -0.08 0.00 9 6 0.01 -0.01 0.00 -0.01 0.03 -0.01 0.01 0.03 -0.02 10 1 -0.02 0.02 0.01 -0.07 -0.20 -0.02 -0.14 -0.32 -0.04 11 1 -0.01 0.00 -0.02 0.00 -0.07 0.20 0.00 -0.12 0.33 12 6 0.00 0.01 0.00 0.01 -0.07 0.03 0.01 0.04 -0.02 13 1 -0.01 -0.02 0.05 0.02 0.26 -0.53 -0.04 -0.15 0.31 14 1 0.00 -0.06 -0.02 0.12 0.55 0.12 -0.12 -0.31 -0.07 15 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.01 0.02 0.01 16 1 -0.33 -0.19 -0.11 0.07 0.05 0.04 0.10 0.12 0.13 17 1 0.09 0.02 0.19 -0.01 0.01 -0.03 -0.12 -0.19 -0.14 18 1 -0.24 0.29 -0.16 0.05 -0.06 0.05 0.25 -0.20 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.02 -0.02 0.02 -0.02 0.01 -0.01 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 46 47 48 A A A Frequencies -- 1510.7746 1525.1269 3041.0774 Red. masses -- 1.1001 1.0831 1.0364 Frc consts -- 1.4794 1.4843 5.6474 IR Inten -- 7.3589 2.6779 14.3414 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.27 -0.04 -0.05 -0.26 0.03 -0.02 -0.05 -0.46 2 6 -0.01 -0.02 -0.02 0.00 0.01 0.00 -0.05 0.00 0.01 3 1 0.16 0.25 0.35 0.05 -0.05 -0.17 0.20 -0.40 0.20 4 1 0.26 -0.22 0.04 -0.10 0.03 0.20 0.35 0.50 0.14 5 6 -0.05 -0.03 -0.03 0.02 0.05 0.00 0.00 0.00 0.00 6 6 0.02 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 7 1 -0.09 -0.04 0.04 0.00 -0.02 -0.03 -0.03 0.05 -0.01 8 1 -0.02 0.04 0.01 0.07 0.00 -0.01 0.00 0.00 0.05 9 6 0.00 -0.04 0.02 -0.01 -0.04 0.03 0.00 0.00 0.00 10 1 0.09 0.27 0.04 0.16 0.40 0.06 0.00 0.00 0.01 11 1 -0.04 0.11 -0.25 0.03 0.14 -0.41 -0.01 -0.01 -0.01 12 6 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.04 -0.04 0.06 0.03 0.04 -0.09 0.00 0.00 0.00 14 1 0.02 -0.07 -0.02 0.05 0.09 0.02 0.00 0.00 0.00 15 6 -0.02 0.01 0.01 0.00 0.03 0.00 0.01 0.00 0.02 16 1 0.37 0.14 0.00 -0.18 0.05 0.18 -0.06 0.19 -0.09 17 1 -0.09 0.09 -0.24 -0.13 -0.44 -0.02 0.16 -0.04 -0.06 18 1 0.17 -0.23 0.20 0.26 -0.13 -0.24 -0.17 -0.20 -0.06 19 8 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.08 0.09 -0.07 0.05 -0.06 0.04 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 49 50 51 A A A Frequencies -- 3045.7118 3052.6580 3061.1500 Red. masses -- 1.0397 1.0590 1.0617 Frc consts -- 5.6825 5.8143 5.8616 IR Inten -- 22.9728 19.5531 12.3665 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.02 0.18 0.00 0.01 0.09 0.00 0.00 -0.02 2 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.07 0.15 -0.08 -0.04 0.08 -0.04 0.01 -0.02 0.01 4 1 -0.13 -0.18 -0.05 -0.09 -0.12 -0.03 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.02 0.02 -0.04 -0.05 0.00 0.00 0.02 7 1 0.09 -0.17 0.05 -0.26 0.48 -0.15 0.02 -0.02 0.01 8 1 -0.01 0.01 -0.26 0.04 -0.03 0.69 -0.01 0.01 -0.29 9 6 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.05 -0.04 10 1 0.00 -0.01 0.05 0.01 0.00 0.09 0.03 -0.05 0.67 11 1 0.01 0.02 0.01 -0.11 -0.23 -0.10 -0.28 -0.54 -0.25 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 13 1 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.04 0.03 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.09 15 6 0.01 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.15 0.42 -0.21 -0.04 0.13 -0.06 0.02 -0.05 0.03 17 1 0.37 -0.09 -0.13 0.12 -0.03 -0.04 -0.02 0.00 0.01 18 1 -0.39 -0.44 -0.15 -0.12 -0.13 -0.05 0.04 0.05 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 52 53 54 A A A Frequencies -- 3087.6940 3094.9805 3104.3603 Red. masses -- 1.0641 1.0992 1.1011 Frc consts -- 5.9774 6.2038 6.2519 IR Inten -- 10.1466 7.4171 28.2352 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.05 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 1 0.00 0.01 0.00 0.03 -0.06 0.03 -0.02 0.05 -0.02 4 1 0.01 0.01 0.00 -0.03 -0.04 -0.01 0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 -0.05 0.04 -0.02 0.03 -0.05 7 1 0.01 -0.03 0.01 -0.30 0.55 -0.15 0.21 -0.37 0.10 8 1 0.00 0.00 -0.02 -0.02 0.01 -0.38 0.02 -0.01 0.45 9 6 0.01 0.01 0.02 -0.02 -0.03 -0.04 -0.02 -0.02 -0.06 10 1 0.00 0.01 -0.10 0.01 -0.04 0.36 0.02 -0.06 0.60 11 1 -0.10 -0.20 -0.09 0.21 0.41 0.17 0.17 0.34 0.14 12 6 0.01 0.04 -0.05 0.00 0.01 0.00 0.00 0.02 0.00 13 1 -0.11 -0.35 -0.22 -0.05 -0.14 -0.08 -0.05 -0.17 -0.10 14 1 0.02 -0.13 0.85 0.00 -0.02 0.12 0.01 -0.01 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 16 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.02 0.05 -0.03 17 1 -0.01 0.00 0.00 0.04 -0.01 -0.01 0.06 -0.02 -0.02 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.08 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 55 56 57 A A A Frequencies -- 3111.7924 3118.1902 3132.5690 Red. masses -- 1.1011 1.1003 1.1029 Frc consts -- 6.2821 6.3030 6.3763 IR Inten -- 4.3651 49.3899 21.9572 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.25 0.00 0.02 0.28 0.02 0.09 0.76 2 6 -0.01 -0.07 -0.01 -0.01 -0.06 -0.02 -0.03 0.03 -0.08 3 1 -0.20 0.37 -0.20 -0.15 0.28 -0.15 0.24 -0.48 0.23 4 1 0.31 0.42 0.12 0.27 0.37 0.10 0.05 0.09 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 7 1 -0.01 0.02 -0.01 -0.04 0.08 -0.02 0.03 -0.06 0.01 8 1 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.06 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.06 0.00 0.01 -0.05 0.00 0.00 0.04 11 1 0.02 0.04 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.02 -0.01 0.00 0.02 0.01 -0.01 -0.02 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.02 0.05 -0.01 -0.03 -0.06 0.01 0.02 0.00 0.00 16 1 0.14 -0.37 0.19 -0.15 0.40 -0.21 -0.02 0.06 -0.03 17 1 -0.13 0.05 0.05 0.19 -0.06 -0.07 -0.17 0.04 0.06 18 1 -0.29 -0.33 -0.12 0.33 0.38 0.14 -0.03 -0.04 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 58 59 60 A A A Frequencies -- 3138.0448 3160.0928 3885.9364 Red. masses -- 1.1016 1.1061 1.0663 Frc consts -- 6.3916 6.5081 9.4864 IR Inten -- 25.1490 14.0352 21.8360 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.06 -0.12 0.06 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 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.05 0.01 -0.02 0.13 0.00 0.00 0.00 11 1 -0.01 -0.02 -0.01 0.05 0.11 0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.05 -0.07 0.00 0.00 0.00 13 1 0.01 0.03 0.02 0.21 0.73 0.41 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.01 -0.09 0.46 0.00 0.00 0.00 15 6 -0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 -0.42 0.22 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 0.75 -0.19 -0.29 -0.02 0.01 0.01 0.00 0.00 0.00 18 1 0.07 0.11 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.80 0.25 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 515.475792521.220412608.07036 X 0.99999 0.00224 0.00478 Y -0.00262 0.99657 0.08265 Z -0.00458 -0.08266 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16803 0.03435 0.03321 Rotational constants (GHZ): 3.50112 0.71582 0.69198 Zero-point vibrational energy 501368.6 (Joules/Mol) 119.82997 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.40 112.50 159.15 165.07 299.50 (Kelvin) 339.73 373.04 384.36 411.65 437.83 515.20 588.37 649.61 667.54 735.85 824.28 1055.41 1165.68 1243.51 1320.82 1348.58 1399.61 1415.64 1459.93 1498.78 1554.93 1604.49 1674.41 1710.50 1734.94 1807.10 1838.29 1888.03 1901.78 1942.04 1975.78 2028.44 2035.49 2054.24 2058.52 2127.71 2138.56 2149.25 2162.09 2170.73 2173.66 2194.31 4375.43 4382.09 4392.09 4404.31 4442.50 4452.98 4466.48 4477.17 4486.37 4507.06 4514.94 4546.66 5590.99 Zero-point correction= 0.190961 (Hartree/Particle) Thermal correction to Energy= 0.201949 Thermal correction to Enthalpy= 0.202893 Thermal correction to Gibbs Free Energy= 0.153693 Sum of electronic and zero-point Energies= -461.854521 Sum of electronic and thermal Energies= -461.843533 Sum of electronic and thermal Enthalpies= -461.842588 Sum of electronic and thermal Free Energies= -461.891789 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.725 39.608 103.552 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.606 Vibrational 124.948 33.646 31.998 Vibration 1 0.595 1.979 5.006 Vibration 2 0.599 1.964 3.936 Vibration 3 0.606 1.941 3.258 Vibration 4 0.608 1.937 3.187 Vibration 5 0.641 1.828 2.060 Vibration 6 0.655 1.785 1.832 Vibration 7 0.668 1.747 1.667 Vibration 8 0.672 1.733 1.615 Vibration 9 0.684 1.699 1.497 Vibration 10 0.695 1.666 1.393 Vibration 11 0.733 1.559 1.130 Vibration 12 0.773 1.451 0.930 Vibration 13 0.810 1.358 0.791 Vibration 14 0.822 1.330 0.755 Vibration 15 0.867 1.225 0.630 Vibration 16 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.202480D-70 -70.693619 -162.778073 Total V=0 0.138756D+18 17.142251 39.471492 Vib (Bot) 0.254554D-84 -84.594220 -194.785391 Vib (Bot) 1 0.454953D+01 0.657966 1.515024 Vib (Bot) 2 0.263446D+01 0.420692 0.968678 Vib (Bot) 3 0.185131D+01 0.267479 0.615894 Vib (Bot) 4 0.178333D+01 0.251231 0.578480 Vib (Bot) 5 0.954852D+00 -0.020064 -0.046199 Vib (Bot) 6 0.831868D+00 -0.079946 -0.184082 Vib (Bot) 7 0.749388D+00 -0.125293 -0.288498 Vib (Bot) 8 0.724479D+00 -0.139974 -0.322303 Vib (Bot) 9 0.669802D+00 -0.174053 -0.400773 Vib (Bot) 10 0.623428D+00 -0.205214 -0.472522 Vib (Bot) 11 0.512517D+00 -0.290292 -0.668421 Vib (Bot) 12 0.432979D+00 -0.363533 -0.837066 Vib (Bot) 13 0.379353D+00 -0.420956 -0.969287 Vib (Bot) 14 0.365395D+00 -0.437237 -1.006776 Vib (Bot) 15 0.318072D+00 -0.497474 -1.145477 Vib (Bot) 16 0.267870D+00 -0.572075 -1.317252 Vib (V=0) 0.174441D+04 3.241650 7.464174 Vib (V=0) 1 0.507692D+01 0.705600 1.624705 Vib (V=0) 2 0.318149D+01 0.502630 1.157349 Vib (V=0) 3 0.241764D+01 0.383392 0.882793 Vib (V=0) 4 0.235209D+01 0.371455 0.855306 Vib (V=0) 5 0.157784D+01 0.198063 0.456058 Vib (V=0) 6 0.147057D+01 0.167485 0.385649 Vib (V=0) 7 0.140088D+01 0.146401 0.337100 Vib (V=0) 8 0.138027D+01 0.139963 0.322277 Vib (V=0) 9 0.133584D+01 0.125756 0.289563 Vib (V=0) 10 0.129916D+01 0.113664 0.261721 Vib (V=0) 11 0.121601D+01 0.084938 0.195577 Vib (V=0) 12 0.116142D+01 0.064988 0.149640 Vib (V=0) 13 0.112762D+01 0.052163 0.120111 Vib (V=0) 14 0.111928D+01 0.048941 0.112690 Vib (V=0) 15 0.109260D+01 0.038460 0.088556 Vib (V=0) 16 0.106723D+01 0.028260 0.065070 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.659046D+06 5.818916 13.398548 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000575 0.000000040 -0.000002345 2 6 0.000002924 -0.000002860 0.000002507 3 1 0.000000842 0.000001504 0.000000491 4 1 -0.000000773 -0.000001062 0.000000193 5 6 -0.000002278 -0.000003268 -0.000001247 6 6 0.000001116 0.000004405 -0.000006495 7 1 0.000001231 0.000001562 0.000000034 8 1 -0.000000124 -0.000000650 -0.000000180 9 6 0.000005915 -0.000001341 0.000003345 10 1 -0.000002458 0.000001291 -0.000000566 11 1 0.000004636 -0.000000454 0.000000811 12 6 -0.000010918 0.000002387 -0.000011664 13 1 0.000003030 -0.000006028 0.000001690 14 1 -0.000000581 -0.000005195 0.000002387 15 6 -0.000003794 -0.000001111 0.000001615 16 1 -0.000000265 0.000002260 0.000000082 17 1 -0.000001343 -0.000000630 0.000001375 18 1 -0.000001810 0.000000120 0.000000844 19 8 0.000001471 0.000005794 0.000000112 20 1 -0.000003357 -0.000002915 0.000001591 21 8 0.000014073 0.000003087 0.000005252 22 8 -0.000008112 0.000003066 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014073 RMS 0.000003772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010690 RMS 0.000002716 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 --- 0.00187 0.00232 0.00250 0.00263 0.00347 Eigenvalues --- 0.00423 0.00591 0.03329 0.03772 0.03830 Eigenvalues --- 0.04050 0.04383 0.04446 0.04475 0.04556 Eigenvalues --- 0.04592 0.04652 0.05909 0.06617 0.07109 Eigenvalues --- 0.07271 0.07862 0.09505 0.10439 0.11814 Eigenvalues --- 0.12142 0.12492 0.12872 0.13972 0.14106 Eigenvalues --- 0.14374 0.14465 0.16385 0.18144 0.18323 Eigenvalues --- 0.20131 0.22847 0.25116 0.26711 0.27701 Eigenvalues --- 0.27983 0.28936 0.29417 0.33311 0.33358 Eigenvalues --- 0.33573 0.33738 0.33845 0.33913 0.34009 Eigenvalues --- 0.34111 0.34183 0.34363 0.34530 0.34814 Eigenvalues --- 0.35156 0.36362 0.40102 0.53912 0.54347 Angle between quadratic step and forces= 76.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030075 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05934 0.00000 0.00000 0.00001 0.00001 2.05935 R2 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R3 2.06362 0.00000 0.00000 0.00001 0.00001 2.06363 R4 2.88597 0.00000 0.00000 -0.00001 -0.00001 2.88596 R5 2.89444 0.00001 0.00000 0.00002 0.00002 2.89447 R6 2.88478 0.00000 0.00000 0.00002 0.00002 2.88480 R7 2.70240 0.00000 0.00000 -0.00001 -0.00001 2.70239 R8 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R9 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R10 2.88742 0.00000 0.00000 0.00001 0.00001 2.88743 R11 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R12 2.06304 0.00000 0.00000 0.00001 0.00001 2.06305 R13 2.86031 0.00000 0.00000 -0.00001 -0.00001 2.86031 R14 2.05304 0.00000 0.00000 0.00001 0.00001 2.05305 R15 2.05955 0.00000 0.00000 0.00000 0.00000 2.05955 R16 2.73957 0.00001 0.00000 0.00006 0.00006 2.73962 R17 2.06114 0.00000 0.00000 0.00000 0.00000 2.06115 R18 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R19 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R20 1.81063 0.00000 0.00000 0.00001 0.00001 1.81064 R21 2.45714 -0.00001 0.00000 -0.00002 -0.00002 2.45713 A1 1.89774 0.00000 0.00000 0.00000 0.00000 1.89775 A2 1.89020 0.00000 0.00000 0.00000 0.00000 1.89021 A3 1.92552 0.00000 0.00000 0.00001 0.00001 1.92553 A4 1.88183 0.00000 0.00000 0.00000 0.00000 1.88184 A5 1.94010 0.00000 0.00000 -0.00001 -0.00001 1.94008 A6 1.92708 0.00000 0.00000 0.00000 0.00000 1.92707 A7 1.90672 0.00000 0.00000 0.00001 0.00001 1.90672 A8 1.92513 0.00000 0.00000 -0.00002 -0.00002 1.92511 A9 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A10 1.95962 0.00001 0.00000 0.00002 0.00002 1.95964 A11 1.84698 0.00000 0.00000 0.00000 0.00000 1.84698 A12 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A13 1.87970 0.00000 0.00000 0.00000 0.00000 1.87970 A14 1.87090 0.00000 0.00000 0.00000 0.00000 1.87090 A15 2.05068 0.00000 0.00000 -0.00002 -0.00002 2.05066 A16 1.86173 0.00000 0.00000 0.00001 0.00001 1.86174 A17 1.88262 0.00000 0.00000 0.00001 0.00001 1.88263 A18 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A19 1.92972 0.00000 0.00000 -0.00001 -0.00001 1.92971 A20 1.88298 0.00000 0.00000 0.00002 0.00002 1.88300 A21 1.99504 0.00000 0.00000 0.00001 0.00001 1.99506 A22 1.85559 0.00000 0.00000 -0.00001 -0.00001 1.85558 A23 1.91005 0.00000 0.00000 0.00004 0.00004 1.91009 A24 1.88453 0.00000 0.00000 -0.00005 -0.00005 1.88448 A25 1.97925 0.00001 0.00000 0.00006 0.00006 1.97930 A26 1.95809 0.00000 0.00000 0.00004 0.00004 1.95812 A27 1.86300 -0.00001 0.00000 -0.00003 -0.00003 1.86296 A28 1.89785 0.00000 0.00000 -0.00003 -0.00003 1.89782 A29 1.88164 0.00000 0.00000 -0.00004 -0.00004 1.88161 A30 1.87973 0.00000 0.00000 0.00000 0.00000 1.87973 A31 1.93753 0.00000 0.00000 0.00000 0.00000 1.93753 A32 1.93853 0.00000 0.00000 0.00000 0.00000 1.93852 A33 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A34 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A35 1.88151 0.00000 0.00000 0.00000 0.00000 1.88151 A36 1.88455 0.00000 0.00000 -0.00001 -0.00001 1.88455 A37 1.89898 0.00000 0.00000 0.00000 0.00000 1.89898 A38 1.95143 -0.00001 0.00000 -0.00002 -0.00002 1.95141 D1 0.97207 0.00000 0.00000 -0.00001 -0.00001 0.97205 D2 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D3 -1.04075 0.00000 0.00000 -0.00002 -0.00002 -1.04077 D4 -1.13461 0.00000 0.00000 -0.00001 -0.00001 -1.13463 D5 1.02732 0.00000 0.00000 0.00000 0.00000 1.02732 D6 3.13575 0.00000 0.00000 -0.00002 -0.00002 3.13574 D7 3.06085 0.00000 0.00000 0.00000 0.00000 3.06084 D8 -1.06040 0.00000 0.00000 0.00001 0.00001 -1.06040 D9 1.04803 0.00000 0.00000 -0.00001 -0.00001 1.04802 D10 0.88656 0.00000 0.00000 0.00028 0.00028 0.88684 D11 -1.11100 0.00000 0.00000 0.00026 0.00026 -1.11074 D12 3.01495 0.00000 0.00000 0.00028 0.00028 3.01522 D13 -1.25489 0.00000 0.00000 0.00029 0.00029 -1.25460 D14 3.03072 0.00000 0.00000 0.00027 0.00027 3.03100 D15 0.87349 0.00000 0.00000 0.00029 0.00029 0.87378 D16 2.93730 0.00000 0.00000 0.00028 0.00028 2.93758 D17 0.93973 0.00000 0.00000 0.00027 0.00027 0.94000 D18 -1.21751 0.00000 0.00000 0.00028 0.00028 -1.21723 D19 -1.14084 0.00000 0.00000 -0.00013 -0.00013 -1.14097 D20 3.03164 0.00000 0.00000 -0.00014 -0.00014 3.03150 D21 0.94318 0.00000 0.00000 -0.00013 -0.00013 0.94305 D22 0.99019 0.00000 0.00000 -0.00013 -0.00013 0.99006 D23 -1.12052 0.00000 0.00000 -0.00014 -0.00014 -1.12065 D24 3.07421 0.00000 0.00000 -0.00013 -0.00013 3.07408 D25 3.04004 0.00000 0.00000 -0.00012 -0.00012 3.03992 D26 0.92933 0.00000 0.00000 -0.00013 -0.00013 0.92921 D27 -1.15913 0.00000 0.00000 -0.00012 -0.00012 -1.15925 D28 -1.07700 0.00000 0.00000 0.00015 0.00015 -1.07685 D29 -3.12783 0.00000 0.00000 0.00015 0.00015 -3.12768 D30 1.03650 0.00000 0.00000 0.00013 0.00013 1.03663 D31 -1.07461 0.00000 0.00000 0.00008 0.00008 -1.07453 D32 -3.09701 0.00000 0.00000 0.00009 0.00009 -3.09692 D33 1.08993 0.00000 0.00000 0.00013 0.00013 1.09007 D34 1.05226 0.00000 0.00000 0.00008 0.00008 1.05234 D35 -0.97013 0.00000 0.00000 0.00009 0.00009 -0.97005 D36 -3.06638 0.00000 0.00000 0.00013 0.00013 -3.06625 D37 3.07109 0.00000 0.00000 0.00010 0.00010 3.07119 D38 1.04870 0.00000 0.00000 0.00010 0.00010 1.04880 D39 -1.04755 0.00000 0.00000 0.00014 0.00014 -1.04740 D40 -1.25077 0.00000 0.00000 -0.00045 -0.00045 -1.25122 D41 0.90789 0.00000 0.00000 -0.00042 -0.00042 0.90747 D42 2.96299 0.00000 0.00000 -0.00042 -0.00042 2.96257 D43 0.92426 0.00000 0.00000 -0.00043 -0.00043 0.92383 D44 3.08292 0.00000 0.00000 -0.00039 -0.00039 3.08252 D45 -1.14516 0.00000 0.00000 -0.00040 -0.00040 -1.14556 D46 2.93704 0.00000 0.00000 -0.00045 -0.00045 2.93659 D47 -1.18749 0.00000 0.00000 -0.00041 -0.00041 -1.18790 D48 0.86761 0.00000 0.00000 -0.00042 -0.00042 0.86720 D49 3.08247 0.00000 0.00000 -0.00012 -0.00012 3.08235 D50 0.95037 0.00000 0.00000 -0.00014 -0.00014 0.95023 D51 -1.09473 0.00000 0.00000 -0.00009 -0.00009 -1.09483 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-5.297800D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.092 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5272 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5317 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5266 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4301 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0927 -DE/DX = 0.0 ! ! R10 R(6,9) 1.528 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5136 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0864 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0899 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4497 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R18 R(15,17) 1.089 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0919 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9581 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3003 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7328 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3006 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3242 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.8212 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1595 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4133 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2469 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3018 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.239 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.2777 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.8241 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8247 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6988 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.1944 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.4954 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6692 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.8664 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4191 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.5649 -DE/DX = 0.0 ! ! A20 A(6,9,11) 107.8867 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.3075 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3176 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.438 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.9755 -DE/DX = 0.0 ! ! A25 A(9,12,13) 113.4025 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.1901 -DE/DX = 0.0 ! ! A27 A(9,12,21) 106.7418 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.7387 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.8102 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.7008 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.0121 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.0693 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2694 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5958 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.8025 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9768 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.8038 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.8088 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.6953 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.5649 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -59.6307 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.0085 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.8612 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 179.6655 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.3737 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.7566 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 60.0477 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 50.7964 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -63.6556 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 172.7437 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -71.9002 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 173.6477 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 50.047 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 168.2949 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 53.8428 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -69.7579 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.3654 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.7001 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.0401 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.7336 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.2009 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.1391 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.1812 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.2468 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.4133 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -61.7078 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -179.2115 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 59.3871 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -61.5706 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.4455 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 62.4486 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 60.2903 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -55.5846 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -175.6905 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 175.9608 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 60.0858 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -60.0201 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -71.6637 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 52.018 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 169.7669 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 52.9563 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 176.6381 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -65.613 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 168.28 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -68.0383 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 49.7107 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 176.6125 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 54.4524 -DE/DX = 0.0 ! ! 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Job cpu time: 6 days 14 hours 17 minutes 2.0 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 18:21:26 2018.