Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9391949/Gau-29627.inp" -scrdir="/scratch/9391949/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 29632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-Mar-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-mha-r16-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; ---- M016 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.86881 -1.138 -1.8939 6 2.02465 -1.27066 -0.81791 1 1.87279 -2.32746 -0.57161 1 3.05889 -1.00175 -0.58278 6 1.05443 -0.38639 -0.01513 6 -0.38607 -0.8495 -0.3405 1 -0.53425 -1.85302 0.07826 1 -0.50793 -0.92764 -1.4267 6 -1.59977 0.00204 0.20732 1 -1.33128 0.32004 1.22962 6 -2.89412 -0.81736 0.2035 1 -2.82909 -1.64524 0.91989 1 -3.09175 -1.22667 -0.79365 1 -3.74066 -0.18358 0.48794 6 1.38436 -0.45088 1.48013 1 1.29245 -1.48213 1.84109 1 0.7294 0.18887 2.0758 1 2.4135 -0.1162 1.64453 8 1.33564 0.92339 -0.55949 8 0.76845 1.96997 0.27393 1 -0.12391 2.05389 -0.13204 8 -1.67632 1.10357 -0.61206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0957 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5387 estimate D2E/DX2 ! ! R5 R(5,6) 1.5477 estimate D2E/DX2 ! ! R6 R(5,15) 1.5326 estimate D2E/DX2 ! ! R7 R(5,19) 1.446 estimate D2E/DX2 ! ! R8 R(6,7) 1.0974 estimate D2E/DX2 ! ! R9 R(6,8) 1.0958 estimate D2E/DX2 ! ! R10 R(6,9) 1.5806 estimate D2E/DX2 ! ! R11 R(9,10) 1.1038 estimate D2E/DX2 ! ! R12 R(9,11) 1.5319 estimate D2E/DX2 ! ! R13 R(9,22) 1.375 estimate D2E/DX2 ! ! R14 R(11,12) 1.0967 estimate D2E/DX2 ! ! R15 R(11,13) 1.0959 estimate D2E/DX2 ! ! R16 R(11,14) 1.0951 estimate D2E/DX2 ! ! R17 R(15,16) 1.0965 estimate D2E/DX2 ! ! R18 R(15,17) 1.0923 estimate D2E/DX2 ! ! R19 R(15,18) 1.0946 estimate D2E/DX2 ! ! R20 R(19,20) 1.4531 estimate D2E/DX2 ! ! R21 R(20,21) 0.984 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5374 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4105 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6836 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6466 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.4637 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0383 estimate D2E/DX2 ! ! A7 A(2,5,6) 107.7715 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.4316 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.6251 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.1341 estimate D2E/DX2 ! ! A11 A(6,5,19) 111.894 estimate D2E/DX2 ! ! A12 A(15,5,19) 111.318 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.6064 estimate D2E/DX2 ! ! A14 A(5,6,8) 109.4652 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.726 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.3383 estimate D2E/DX2 ! ! A17 A(7,6,9) 104.8747 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.2519 estimate D2E/DX2 ! ! A19 A(6,9,10) 106.8241 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.086 estimate D2E/DX2 ! ! A21 A(6,9,22) 105.5338 estimate D2E/DX2 ! ! A22 A(10,9,11) 111.2196 estimate D2E/DX2 ! ! A23 A(10,9,22) 109.5517 estimate D2E/DX2 ! ! A24 A(11,9,22) 112.3326 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.6118 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.7581 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.0564 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.8516 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.2433 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.2458 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.0428 estimate D2E/DX2 ! ! A32 A(5,15,17) 112.2307 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.6372 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7281 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.478 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.624 estimate D2E/DX2 ! ! A37 A(5,19,20) 111.1338 estimate D2E/DX2 ! ! A38 A(19,20,21) 100.299 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 62.5616 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -173.4055 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -55.195 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -57.6769 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 66.356 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -175.4335 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -177.6344 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -53.6015 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 64.609 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 67.9601 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -48.9439 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -172.476 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -54.4227 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -171.3267 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 65.1412 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 178.8677 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 61.9636 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -61.5685 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -60.3478 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 178.432 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 58.8863 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 60.5395 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -60.6807 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 179.7736 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -172.4465 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 66.3332 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -53.2124 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -166.0239 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 79.2354 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -48.4521 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -39.6351 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -161.0919 estimate D2E/DX2 ! ! D33 D(5,6,9,22) 76.9115 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 81.8335 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -39.6233 estimate D2E/DX2 ! ! D36 D(7,6,9,22) -161.62 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -164.2532 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 74.29 estimate D2E/DX2 ! ! D39 D(8,6,9,22) -47.7066 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 66.197 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -54.5826 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -174.2408 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -52.6503 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -173.43 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 66.9119 estimate D2E/DX2 ! ! D46 D(22,9,11,12) -175.8532 estimate D2E/DX2 ! ! D47 D(22,9,11,13) 63.3671 estimate D2E/DX2 ! ! D48 D(22,9,11,14) -56.291 estimate D2E/DX2 ! ! D49 D(5,19,20,21) -89.4851 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.868806 -1.137999 -1.893895 2 6 0 2.024648 -1.270657 -0.817905 3 1 0 1.872794 -2.327460 -0.571611 4 1 0 3.058886 -1.001753 -0.582782 5 6 0 1.054431 -0.386392 -0.015127 6 6 0 -0.386069 -0.849500 -0.340502 7 1 0 -0.534245 -1.853019 0.078256 8 1 0 -0.507934 -0.927639 -1.426697 9 6 0 -1.599774 0.002035 0.207319 10 1 0 -1.331276 0.320044 1.229620 11 6 0 -2.894120 -0.817359 0.203504 12 1 0 -2.829089 -1.645235 0.919888 13 1 0 -3.091751 -1.226665 -0.793648 14 1 0 -3.740664 -0.183577 0.487938 15 6 0 1.384359 -0.450883 1.480132 16 1 0 1.292454 -1.482129 1.841091 17 1 0 0.729404 0.188867 2.075804 18 1 0 2.413496 -0.116196 1.644529 19 8 0 1.335639 0.923394 -0.559494 20 8 0 0.768454 1.969965 0.273928 21 1 0 -0.123912 2.053893 -0.132039 22 8 0 -1.676321 1.103567 -0.612056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095280 0.000000 3 H 1.778558 1.095697 0.000000 4 H 1.775914 1.094185 1.778887 0.000000 5 C 2.181259 1.538733 2.178793 2.172266 0.000000 6 C 2.753311 2.493360 2.709288 3.456819 1.547701 7 H 3.189873 2.773118 2.537963 3.751295 2.164164 8 H 2.431341 2.627215 2.891113 3.666046 2.174043 9 C 4.212579 3.975835 4.253470 4.830628 2.691684 10 H 4.703484 4.240862 4.529876 4.930058 2.782094 11 C 5.214150 5.044109 5.060106 6.007539 3.978013 12 H 5.499535 5.169042 4.979729 6.110674 4.188158 13 H 5.081883 5.116646 5.089966 6.158359 4.301509 14 H 6.168485 6.010473 6.101622 6.931792 4.825676 15 C 3.477194 2.522494 2.823076 2.713506 1.532583 16 H 3.794829 2.766060 2.621547 3.037467 2.168603 17 H 4.337894 3.490189 3.827277 3.729898 2.192842 18 H 3.723065 2.747283 3.176999 2.482268 2.162064 19 O 2.512814 2.314167 3.294956 2.583856 1.446013 20 O 3.945842 3.643042 4.516898 3.848524 2.391183 21 H 4.154905 4.017382 4.834906 4.435126 2.712407 22 O 4.385847 4.401873 4.936578 5.182221 3.167540 6 7 8 9 10 6 C 0.000000 7 H 1.097436 0.000000 8 H 1.095799 1.766891 0.000000 9 C 1.580601 2.143183 2.174032 0.000000 10 H 2.174059 2.585169 3.048053 1.103775 0.000000 11 C 2.566573 2.580172 2.891989 1.531911 2.188397 12 H 2.861839 2.453126 3.377746 2.175424 2.490321 13 H 2.769171 2.773693 2.676990 2.176611 3.095997 14 H 3.518959 3.638131 3.830143 2.167166 2.570774 15 C 2.570607 2.759037 3.501103 3.275704 2.834036 16 H 2.824360 2.565536 3.771909 3.638260 3.241247 17 H 2.856750 3.123508 3.878802 2.991858 2.231510 18 H 3.509366 3.762837 4.315741 4.264491 3.792858 19 O 2.481006 3.407589 2.752658 3.170734 3.267628 20 O 3.108027 4.043577 3.594079 3.079885 2.836274 21 H 2.922648 3.934026 3.273094 2.550187 2.513578 22 O 2.356472 3.243805 2.480840 1.374994 2.030944 11 12 13 14 15 11 C 0.000000 12 H 1.096729 0.000000 13 H 1.095857 1.783367 0.000000 14 H 1.095089 1.775949 1.775270 0.000000 15 C 4.479896 4.415144 5.080106 5.227022 0.000000 16 H 4.544338 4.226386 5.121364 5.371177 1.096452 17 H 4.200943 4.166887 4.983845 4.758313 1.092278 18 H 5.544274 5.508880 6.122548 6.262262 1.094607 19 O 4.637159 5.111887 4.927409 5.300127 2.459895 20 O 4.603106 5.140939 5.124387 5.001569 2.773945 21 H 4.003839 4.701923 4.473014 4.297853 3.338844 22 O 2.416222 3.351364 2.732471 2.669876 4.020115 16 17 18 19 20 16 H 0.000000 17 H 1.778860 0.000000 18 H 1.777961 1.765001 0.000000 19 O 3.398708 2.802115 2.664628 0.000000 20 O 3.827209 2.533889 2.989444 1.453135 0.000000 21 H 4.289847 3.013477 3.782052 1.895003 0.983956 22 O 4.638683 3.721395 4.827691 3.017802 2.740901 21 22 21 H 0.000000 22 O 1.882421 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 1.868806 -1.137999 -1.893895 2 6 0 2.024648 -1.270658 -0.817905 3 1 0 1.872794 -2.327460 -0.571611 4 1 0 3.058886 -1.001754 -0.582782 5 6 0 1.054431 -0.386392 -0.015127 6 6 0 -0.386069 -0.849500 -0.340502 7 1 0 -0.534245 -1.853019 0.078256 8 1 0 -0.507934 -0.927639 -1.426697 9 6 0 -1.599774 0.002035 0.207319 10 1 0 -1.331276 0.320044 1.229620 11 6 0 -2.894120 -0.817358 0.203504 12 1 0 -2.829089 -1.645234 0.919888 13 1 0 -3.091751 -1.226664 -0.793648 14 1 0 -3.740664 -0.183576 0.487938 15 6 0 1.384359 -0.450883 1.480132 16 1 0 1.292454 -1.482129 1.841091 17 1 0 0.729404 0.188867 2.075804 18 1 0 2.413496 -0.116197 1.644529 19 8 0 1.335639 0.923394 -0.559494 20 8 0 0.768455 1.969965 0.273928 21 1 0 -0.123911 2.053893 -0.132039 22 8 0 -1.676321 1.103567 -0.612056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2285921 1.1777281 0.9755037 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 508.6926935184 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 = 508.6779308347 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.84D-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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -462.013305701 A.U. after 35 cycles NFock= 35 Conv=0.72D-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 -- -19.31359 -19.30256 -19.28821 -10.36480 -10.36179 Alpha occ. eigenvalues -- -10.31817 -10.29330 -10.28723 -10.28187 -1.20629 Alpha occ. eigenvalues -- -1.15151 -1.00931 -0.89998 -0.86155 -0.80355 Alpha occ. eigenvalues -- -0.79718 -0.70009 -0.66664 -0.60706 -0.59364 Alpha occ. eigenvalues -- -0.56876 -0.56673 -0.54855 -0.52211 -0.51011 Alpha occ. eigenvalues -- -0.50260 -0.49004 -0.48016 -0.47396 -0.46914 Alpha occ. eigenvalues -- -0.46096 -0.44726 -0.43364 -0.39790 -0.38692 Alpha occ. eigenvalues -- -0.36679 -0.35483 Alpha virt. eigenvalues -- 0.02556 0.03280 0.03578 0.04205 0.05161 Alpha virt. eigenvalues -- 0.05243 0.05711 0.06167 0.06514 0.07349 Alpha virt. eigenvalues -- 0.07673 0.07979 0.09268 0.09877 0.10630 Alpha virt. eigenvalues -- 0.10817 0.11136 0.11724 0.11880 0.12107 Alpha virt. eigenvalues -- 0.12666 0.13289 0.13509 0.13862 0.14216 Alpha virt. eigenvalues -- 0.14594 0.14770 0.15264 0.16078 0.16390 Alpha virt. eigenvalues -- 0.16922 0.17152 0.17376 0.18419 0.18858 Alpha virt. eigenvalues -- 0.19630 0.19980 0.20724 0.21323 0.21467 Alpha virt. eigenvalues -- 0.22322 0.22886 0.23112 0.23697 0.23997 Alpha virt. eigenvalues -- 0.24322 0.24763 0.24887 0.25635 0.26610 Alpha virt. eigenvalues -- 0.26915 0.27181 0.27559 0.28124 0.28434 Alpha virt. eigenvalues -- 0.28694 0.29494 0.29803 0.30226 0.31001 Alpha virt. eigenvalues -- 0.31500 0.31880 0.32077 0.33119 0.33516 Alpha virt. eigenvalues -- 0.33832 0.33966 0.34698 0.35468 0.35636 Alpha virt. eigenvalues -- 0.35878 0.36369 0.36963 0.37162 0.38361 Alpha virt. eigenvalues -- 0.38430 0.38771 0.38857 0.39205 0.39368 Alpha virt. eigenvalues -- 0.40029 0.40521 0.41010 0.41315 0.42020 Alpha virt. eigenvalues -- 0.42278 0.43036 0.43246 0.43270 0.43847 Alpha virt. eigenvalues -- 0.44678 0.45141 0.45387 0.45745 0.46341 Alpha virt. eigenvalues -- 0.47011 0.47392 0.47599 0.48253 0.48445 Alpha virt. eigenvalues -- 0.48926 0.49204 0.50033 0.50299 0.50886 Alpha virt. eigenvalues -- 0.51314 0.51897 0.52187 0.52591 0.53135 Alpha virt. eigenvalues -- 0.53644 0.54358 0.55053 0.55335 0.56296 Alpha virt. eigenvalues -- 0.56872 0.57174 0.57321 0.57515 0.59258 Alpha virt. eigenvalues -- 0.59460 0.59982 0.60353 0.60511 0.60909 Alpha virt. eigenvalues -- 0.61654 0.62234 0.63122 0.63946 0.64280 Alpha virt. eigenvalues -- 0.64810 0.65129 0.65997 0.66733 0.66886 Alpha virt. eigenvalues -- 0.67543 0.69373 0.69744 0.70572 0.71268 Alpha virt. eigenvalues -- 0.72402 0.72948 0.73793 0.74514 0.74621 Alpha virt. eigenvalues -- 0.75288 0.75468 0.76131 0.76775 0.77789 Alpha virt. eigenvalues -- 0.78471 0.78593 0.78943 0.80083 0.80475 Alpha virt. eigenvalues -- 0.81179 0.81702 0.82397 0.82950 0.83458 Alpha virt. eigenvalues -- 0.83615 0.85115 0.85851 0.86823 0.87196 Alpha virt. eigenvalues -- 0.87631 0.88520 0.88720 0.89478 0.89817 Alpha virt. eigenvalues -- 0.90050 0.90575 0.91453 0.91976 0.92464 Alpha virt. eigenvalues -- 0.92584 0.93614 0.94443 0.95145 0.95317 Alpha virt. eigenvalues -- 0.95803 0.96089 0.96496 0.97337 0.97772 Alpha virt. eigenvalues -- 0.98275 0.99099 0.99612 1.01153 1.01472 Alpha virt. eigenvalues -- 1.02034 1.02458 1.03113 1.03657 1.04861 Alpha virt. eigenvalues -- 1.05057 1.05726 1.06155 1.06906 1.07745 Alpha virt. eigenvalues -- 1.08297 1.08488 1.08881 1.09799 1.10537 Alpha virt. eigenvalues -- 1.10920 1.12079 1.12359 1.12982 1.13249 Alpha virt. eigenvalues -- 1.14355 1.14571 1.15886 1.16055 1.16722 Alpha virt. eigenvalues -- 1.17515 1.18138 1.18330 1.18703 1.20171 Alpha virt. eigenvalues -- 1.20288 1.20867 1.22244 1.22675 1.22840 Alpha virt. eigenvalues -- 1.23636 1.24830 1.25576 1.26284 1.27377 Alpha virt. eigenvalues -- 1.27869 1.29010 1.29317 1.30773 1.31459 Alpha virt. eigenvalues -- 1.31708 1.32030 1.33135 1.33956 1.34742 Alpha virt. eigenvalues -- 1.35092 1.35985 1.36862 1.37855 1.38399 Alpha virt. eigenvalues -- 1.39002 1.40134 1.40767 1.41646 1.41983 Alpha virt. eigenvalues -- 1.42850 1.44051 1.44450 1.45003 1.45476 Alpha virt. eigenvalues -- 1.46773 1.46984 1.47899 1.48192 1.49100 Alpha virt. eigenvalues -- 1.49924 1.51314 1.51862 1.52603 1.53265 Alpha virt. eigenvalues -- 1.53477 1.54006 1.54356 1.55354 1.56478 Alpha virt. eigenvalues -- 1.56545 1.57404 1.58344 1.58598 1.58950 Alpha virt. eigenvalues -- 1.59890 1.60343 1.61067 1.61520 1.61911 Alpha virt. eigenvalues -- 1.62647 1.62973 1.63470 1.64574 1.65334 Alpha virt. eigenvalues -- 1.65849 1.66902 1.67312 1.68239 1.68571 Alpha virt. eigenvalues -- 1.69218 1.70601 1.70839 1.72119 1.72491 Alpha virt. eigenvalues -- 1.73150 1.73551 1.74544 1.75117 1.75712 Alpha virt. eigenvalues -- 1.76596 1.77331 1.78174 1.79106 1.79326 Alpha virt. eigenvalues -- 1.80260 1.80826 1.81647 1.82999 1.83876 Alpha virt. eigenvalues -- 1.83924 1.84610 1.86014 1.86219 1.86660 Alpha virt. eigenvalues -- 1.88065 1.88259 1.90258 1.91291 1.92172 Alpha virt. eigenvalues -- 1.92739 1.93454 1.95031 1.95229 1.96234 Alpha virt. eigenvalues -- 1.98186 1.98506 1.98976 2.00055 2.01404 Alpha virt. eigenvalues -- 2.02702 2.03478 2.03895 2.05121 2.06424 Alpha virt. eigenvalues -- 2.07431 2.07837 2.08622 2.08874 2.09391 Alpha virt. eigenvalues -- 2.10332 2.11096 2.13447 2.13886 2.14870 Alpha virt. eigenvalues -- 2.15509 2.16645 2.17810 2.18340 2.19085 Alpha virt. eigenvalues -- 2.20553 2.20754 2.23039 2.24196 2.24832 Alpha virt. eigenvalues -- 2.26182 2.26390 2.28890 2.29556 2.30784 Alpha virt. eigenvalues -- 2.31599 2.32957 2.34564 2.36124 2.37156 Alpha virt. eigenvalues -- 2.37793 2.38802 2.39837 2.41326 2.43397 Alpha virt. eigenvalues -- 2.44385 2.44721 2.46664 2.48347 2.49594 Alpha virt. eigenvalues -- 2.51227 2.51663 2.54752 2.56146 2.56754 Alpha virt. eigenvalues -- 2.57395 2.58498 2.60472 2.63256 2.65654 Alpha virt. eigenvalues -- 2.66959 2.68121 2.68674 2.70298 2.72677 Alpha virt. eigenvalues -- 2.75510 2.75995 2.77227 2.78983 2.81196 Alpha virt. eigenvalues -- 2.84050 2.86209 2.86788 2.89027 2.90917 Alpha virt. eigenvalues -- 2.93350 2.93793 2.95221 2.98386 2.99913 Alpha virt. eigenvalues -- 3.00598 3.01991 3.04239 3.05606 3.09070 Alpha virt. eigenvalues -- 3.11824 3.13618 3.15964 3.17499 3.21447 Alpha virt. eigenvalues -- 3.22020 3.23704 3.25159 3.25924 3.28039 Alpha virt. eigenvalues -- 3.28485 3.30929 3.31923 3.34356 3.35433 Alpha virt. eigenvalues -- 3.35757 3.38147 3.38478 3.41262 3.41836 Alpha virt. eigenvalues -- 3.43216 3.43667 3.44481 3.45937 3.47195 Alpha virt. eigenvalues -- 3.48239 3.49705 3.51083 3.52616 3.53070 Alpha virt. eigenvalues -- 3.53847 3.55035 3.55397 3.56048 3.57478 Alpha virt. eigenvalues -- 3.58002 3.59219 3.60244 3.61706 3.62538 Alpha virt. eigenvalues -- 3.63387 3.64005 3.64950 3.67354 3.68099 Alpha virt. eigenvalues -- 3.68828 3.70823 3.71389 3.72249 3.72655 Alpha virt. eigenvalues -- 3.73131 3.74424 3.75503 3.76995 3.78266 Alpha virt. eigenvalues -- 3.79139 3.80854 3.81838 3.83504 3.83846 Alpha virt. eigenvalues -- 3.84441 3.86366 3.87275 3.88075 3.88736 Alpha virt. eigenvalues -- 3.89947 3.90431 3.92869 3.93289 3.94236 Alpha virt. eigenvalues -- 3.96178 3.98255 3.98840 3.99894 4.00663 Alpha virt. eigenvalues -- 4.01705 4.03537 4.04269 4.05342 4.05995 Alpha virt. eigenvalues -- 4.06972 4.08167 4.08620 4.10355 4.11772 Alpha virt. eigenvalues -- 4.14047 4.14504 4.15371 4.15674 4.17970 Alpha virt. eigenvalues -- 4.18668 4.20224 4.21130 4.23349 4.23918 Alpha virt. eigenvalues -- 4.25511 4.26648 4.27704 4.29934 4.30474 Alpha virt. eigenvalues -- 4.32289 4.32549 4.35631 4.36554 4.37791 Alpha virt. eigenvalues -- 4.38441 4.40841 4.42952 4.43575 4.45196 Alpha virt. eigenvalues -- 4.45893 4.48580 4.49943 4.50691 4.50976 Alpha virt. eigenvalues -- 4.52474 4.53361 4.56794 4.58236 4.58840 Alpha virt. eigenvalues -- 4.59750 4.61081 4.63635 4.64211 4.64913 Alpha virt. eigenvalues -- 4.66317 4.66777 4.68683 4.69366 4.70822 Alpha virt. eigenvalues -- 4.71635 4.73225 4.74679 4.75867 4.78023 Alpha virt. eigenvalues -- 4.79521 4.80364 4.83107 4.84160 4.87249 Alpha virt. eigenvalues -- 4.88754 4.88947 4.90054 4.92835 4.93084 Alpha virt. eigenvalues -- 4.94931 4.96865 4.98629 4.98900 5.00348 Alpha virt. eigenvalues -- 5.01010 5.02591 5.03962 5.06415 5.07162 Alpha virt. eigenvalues -- 5.07547 5.08962 5.09815 5.11403 5.13367 Alpha virt. eigenvalues -- 5.14108 5.16960 5.17105 5.18962 5.19564 Alpha virt. eigenvalues -- 5.20527 5.21111 5.22100 5.23559 5.26597 Alpha virt. eigenvalues -- 5.26923 5.29968 5.31170 5.31318 5.32802 Alpha virt. eigenvalues -- 5.33715 5.34777 5.37056 5.38320 5.39995 Alpha virt. eigenvalues -- 5.43276 5.45986 5.47313 5.49002 5.50605 Alpha virt. eigenvalues -- 5.52653 5.53716 5.55185 5.56779 5.60905 Alpha virt. eigenvalues -- 5.64263 5.65969 5.67934 5.70180 5.72659 Alpha virt. eigenvalues -- 5.78832 5.81130 5.83149 5.84542 5.86357 Alpha virt. eigenvalues -- 5.87442 5.90083 5.91659 5.94307 5.98075 Alpha virt. eigenvalues -- 6.00856 6.02731 6.03661 6.07195 6.10121 Alpha virt. eigenvalues -- 6.12619 6.20696 6.33025 6.36456 6.40161 Alpha virt. eigenvalues -- 6.46054 6.48778 6.51241 6.52942 6.55836 Alpha virt. eigenvalues -- 6.58640 6.59468 6.60360 6.63231 6.64684 Alpha virt. eigenvalues -- 6.67591 6.69319 6.70094 6.71376 6.73910 Alpha virt. eigenvalues -- 6.75685 6.77492 6.82028 6.84726 6.86477 Alpha virt. eigenvalues -- 6.93912 6.99109 7.00940 7.01142 7.05501 Alpha virt. eigenvalues -- 7.07709 7.09277 7.11902 7.14698 7.16700 Alpha virt. eigenvalues -- 7.26259 7.33575 7.41052 7.44305 7.49513 Alpha virt. eigenvalues -- 7.50162 7.57042 7.70799 7.75238 7.86751 Alpha virt. eigenvalues -- 8.22922 8.40839 14.81429 15.50235 15.67629 Alpha virt. eigenvalues -- 17.17990 17.25797 17.86048 17.94031 18.20561 Alpha virt. eigenvalues -- 19.28303 Beta occ. eigenvalues -- -19.30247 -19.29413 -19.28827 -10.36517 -10.36187 Beta occ. eigenvalues -- -10.31604 -10.29318 -10.28713 -10.28187 -1.20583 Beta occ. eigenvalues -- -1.09948 -1.00909 -0.89296 -0.85526 -0.80030 Beta occ. eigenvalues -- -0.79633 -0.69130 -0.66323 -0.59937 -0.58668 Beta occ. eigenvalues -- -0.56175 -0.55608 -0.53705 -0.51648 -0.50436 Beta occ. eigenvalues -- -0.49646 -0.48225 -0.47439 -0.46775 -0.46270 Beta occ. eigenvalues -- -0.45309 -0.44269 -0.41720 -0.36986 -0.36632 Beta occ. eigenvalues -- -0.35376 Beta virt. eigenvalues -- -0.08202 0.02576 0.03322 0.03580 0.04240 Beta virt. eigenvalues -- 0.05175 0.05269 0.05740 0.06179 0.06547 Beta virt. eigenvalues -- 0.07359 0.07707 0.07987 0.09315 0.09895 Beta virt. eigenvalues -- 0.10635 0.10854 0.11222 0.11756 0.11912 Beta virt. eigenvalues -- 0.12132 0.12734 0.13328 0.13542 0.13958 Beta virt. eigenvalues -- 0.14241 0.14615 0.14792 0.15286 0.16140 Beta virt. eigenvalues -- 0.16453 0.16937 0.17174 0.17408 0.18491 Beta virt. eigenvalues -- 0.18897 0.19675 0.20016 0.20772 0.21359 Beta virt. eigenvalues -- 0.21655 0.22374 0.22954 0.23247 0.23817 Beta virt. eigenvalues -- 0.24199 0.24381 0.24811 0.24937 0.25687 Beta virt. eigenvalues -- 0.26665 0.26944 0.27307 0.27722 0.28265 Beta virt. eigenvalues -- 0.28588 0.28801 0.29525 0.30051 0.30329 Beta virt. eigenvalues -- 0.31037 0.31568 0.31989 0.32083 0.33129 Beta virt. eigenvalues -- 0.33573 0.33932 0.33989 0.34778 0.35565 Beta virt. eigenvalues -- 0.35652 0.35936 0.36430 0.36995 0.37254 Beta virt. eigenvalues -- 0.38413 0.38456 0.38799 0.38928 0.39341 Beta virt. eigenvalues -- 0.39594 0.40174 0.40586 0.41097 0.41361 Beta virt. eigenvalues -- 0.42262 0.42312 0.43059 0.43285 0.43315 Beta virt. eigenvalues -- 0.43900 0.44765 0.45166 0.45480 0.45864 Beta virt. eigenvalues -- 0.46357 0.47036 0.47494 0.47653 0.48284 Beta virt. eigenvalues -- 0.48481 0.48959 0.49263 0.50072 0.50348 Beta virt. eigenvalues -- 0.50988 0.51366 0.51926 0.52228 0.52616 Beta virt. eigenvalues -- 0.53168 0.53733 0.54409 0.55168 0.55389 Beta virt. eigenvalues -- 0.56346 0.56898 0.57270 0.57363 0.57541 Beta virt. eigenvalues -- 0.59307 0.59513 0.60094 0.60432 0.60648 Beta virt. eigenvalues -- 0.61276 0.61693 0.62272 0.63156 0.63990 Beta virt. eigenvalues -- 0.64408 0.64972 0.65290 0.66126 0.66808 Beta virt. eigenvalues -- 0.67030 0.67574 0.69477 0.69837 0.70613 Beta virt. eigenvalues -- 0.71321 0.72470 0.72956 0.73852 0.74565 Beta virt. eigenvalues -- 0.74693 0.75319 0.75561 0.76141 0.76809 Beta virt. eigenvalues -- 0.77832 0.78481 0.78658 0.79050 0.80107 Beta virt. eigenvalues -- 0.80545 0.81199 0.81769 0.82444 0.82988 Beta virt. eigenvalues -- 0.83504 0.83631 0.85138 0.85905 0.86848 Beta virt. eigenvalues -- 0.87202 0.87636 0.88546 0.88747 0.89493 Beta virt. eigenvalues -- 0.89851 0.90095 0.90702 0.91504 0.92076 Beta virt. eigenvalues -- 0.92523 0.92589 0.93661 0.94540 0.95200 Beta virt. eigenvalues -- 0.95446 0.95840 0.96218 0.96559 0.97353 Beta virt. eigenvalues -- 0.97855 0.98366 0.99197 0.99735 1.01188 Beta virt. eigenvalues -- 1.01614 1.02141 1.02544 1.03185 1.03684 Beta virt. eigenvalues -- 1.04930 1.05077 1.05823 1.06206 1.07010 Beta virt. eigenvalues -- 1.07776 1.08368 1.08558 1.09015 1.09816 Beta virt. eigenvalues -- 1.10681 1.10971 1.12123 1.12421 1.13016 Beta virt. eigenvalues -- 1.13411 1.14406 1.14616 1.15952 1.16190 Beta virt. eigenvalues -- 1.16821 1.17618 1.18226 1.18407 1.18794 Beta virt. eigenvalues -- 1.20263 1.20381 1.20905 1.22278 1.22731 Beta virt. eigenvalues -- 1.22863 1.23660 1.24896 1.25659 1.26326 Beta virt. eigenvalues -- 1.27604 1.27969 1.29111 1.29390 1.30824 Beta virt. eigenvalues -- 1.31643 1.31806 1.32155 1.33208 1.34052 Beta virt. eigenvalues -- 1.34852 1.35154 1.36065 1.37007 1.37984 Beta virt. eigenvalues -- 1.38491 1.39138 1.40203 1.40802 1.41659 Beta virt. eigenvalues -- 1.42034 1.42944 1.44231 1.44510 1.45052 Beta virt. eigenvalues -- 1.45512 1.46898 1.47125 1.47995 1.48324 Beta virt. eigenvalues -- 1.49180 1.49957 1.51410 1.51892 1.52626 Beta virt. eigenvalues -- 1.53307 1.53612 1.54311 1.54484 1.55375 Beta virt. eigenvalues -- 1.56555 1.56584 1.57450 1.58387 1.58639 Beta virt. eigenvalues -- 1.59004 1.59926 1.60382 1.61146 1.61571 Beta virt. eigenvalues -- 1.61943 1.62671 1.63094 1.63499 1.64648 Beta virt. eigenvalues -- 1.65417 1.65892 1.66942 1.67349 1.68343 Beta virt. eigenvalues -- 1.68641 1.69257 1.70692 1.70883 1.72247 Beta virt. eigenvalues -- 1.72577 1.73223 1.73727 1.74667 1.75230 Beta virt. eigenvalues -- 1.75876 1.76690 1.77391 1.78239 1.79239 Beta virt. eigenvalues -- 1.79391 1.80409 1.80876 1.81696 1.83086 Beta virt. eigenvalues -- 1.83973 1.84041 1.84720 1.86096 1.86267 Beta virt. eigenvalues -- 1.86755 1.88230 1.88329 1.90341 1.91509 Beta virt. eigenvalues -- 1.92246 1.92872 1.93593 1.95095 1.95455 Beta virt. eigenvalues -- 1.96412 1.98345 1.98616 1.99189 2.00206 Beta virt. eigenvalues -- 2.01547 2.02821 2.03520 2.04058 2.05316 Beta virt. eigenvalues -- 2.06473 2.07513 2.07953 2.08870 2.09086 Beta virt. eigenvalues -- 2.09468 2.10505 2.11184 2.13483 2.13938 Beta virt. eigenvalues -- 2.14979 2.15648 2.16782 2.17844 2.18494 Beta virt. eigenvalues -- 2.19316 2.20661 2.20860 2.23212 2.24318 Beta virt. eigenvalues -- 2.24960 2.26331 2.26449 2.29158 2.29733 Beta virt. eigenvalues -- 2.30909 2.31971 2.33098 2.34852 2.36343 Beta virt. eigenvalues -- 2.37322 2.37968 2.38910 2.40157 2.42161 Beta virt. eigenvalues -- 2.43656 2.44656 2.45001 2.46940 2.48603 Beta virt. eigenvalues -- 2.49940 2.51571 2.51931 2.55412 2.56612 Beta virt. eigenvalues -- 2.57244 2.57544 2.59021 2.60865 2.63509 Beta virt. eigenvalues -- 2.65977 2.67519 2.68608 2.69072 2.70471 Beta virt. eigenvalues -- 2.72934 2.75793 2.76455 2.77894 2.79237 Beta virt. eigenvalues -- 2.81374 2.84276 2.86823 2.87148 2.89652 Beta virt. eigenvalues -- 2.91138 2.93743 2.94665 2.96461 2.98517 Beta virt. eigenvalues -- 3.00134 3.00909 3.02109 3.04725 3.05739 Beta virt. eigenvalues -- 3.09314 3.12005 3.13747 3.16022 3.17612 Beta virt. eigenvalues -- 3.21483 3.22184 3.23834 3.25193 3.26010 Beta virt. eigenvalues -- 3.28165 3.28582 3.31015 3.32011 3.34533 Beta virt. eigenvalues -- 3.35566 3.35864 3.38238 3.38531 3.41329 Beta virt. eigenvalues -- 3.41882 3.43335 3.43760 3.44579 3.46002 Beta virt. eigenvalues -- 3.47304 3.48308 3.49783 3.51189 3.52788 Beta virt. eigenvalues -- 3.53194 3.53974 3.55144 3.55496 3.56271 Beta virt. eigenvalues -- 3.57526 3.58149 3.59299 3.60360 3.61789 Beta virt. eigenvalues -- 3.62656 3.63418 3.64075 3.65019 3.67507 Beta virt. eigenvalues -- 3.68222 3.68929 3.70923 3.71441 3.72346 Beta virt. eigenvalues -- 3.72703 3.73233 3.74563 3.75605 3.77059 Beta virt. eigenvalues -- 3.78325 3.79307 3.80932 3.82011 3.83597 Beta virt. eigenvalues -- 3.83964 3.84594 3.86578 3.87376 3.88237 Beta virt. eigenvalues -- 3.88879 3.90014 3.90539 3.93011 3.93378 Beta virt. eigenvalues -- 3.94454 3.96234 3.98337 3.98941 4.00088 Beta virt. eigenvalues -- 4.00726 4.01836 4.03865 4.04534 4.05399 Beta virt. eigenvalues -- 4.06167 4.07073 4.08249 4.09114 4.10549 Beta virt. eigenvalues -- 4.11832 4.14207 4.14756 4.15498 4.15907 Beta virt. eigenvalues -- 4.18154 4.18897 4.20465 4.21229 4.23469 Beta virt. eigenvalues -- 4.24102 4.25814 4.26793 4.27880 4.30034 Beta virt. eigenvalues -- 4.30755 4.32457 4.32954 4.35820 4.37035 Beta virt. eigenvalues -- 4.37952 4.38509 4.40913 4.43085 4.43944 Beta virt. eigenvalues -- 4.45261 4.46012 4.48688 4.49997 4.50781 Beta virt. eigenvalues -- 4.51076 4.52598 4.53612 4.56867 4.58298 Beta virt. eigenvalues -- 4.58904 4.59907 4.61258 4.63696 4.64340 Beta virt. eigenvalues -- 4.65152 4.66437 4.67106 4.68754 4.69489 Beta virt. eigenvalues -- 4.71007 4.71732 4.73409 4.75045 4.76124 Beta virt. eigenvalues -- 4.78080 4.79611 4.80741 4.83375 4.84689 Beta virt. eigenvalues -- 4.87538 4.88888 4.89040 4.90335 4.92980 Beta virt. eigenvalues -- 4.93761 4.95082 4.97068 4.98928 4.99105 Beta virt. eigenvalues -- 5.00656 5.01304 5.02761 5.04066 5.06473 Beta virt. eigenvalues -- 5.07287 5.07665 5.09154 5.09881 5.11580 Beta virt. eigenvalues -- 5.13604 5.14191 5.17154 5.17436 5.19171 Beta virt. eigenvalues -- 5.19790 5.20749 5.21326 5.22243 5.23717 Beta virt. eigenvalues -- 5.26738 5.27092 5.30141 5.31306 5.31467 Beta virt. eigenvalues -- 5.32943 5.33917 5.34899 5.37251 5.38482 Beta virt. eigenvalues -- 5.40134 5.43491 5.46050 5.47534 5.49262 Beta virt. eigenvalues -- 5.50948 5.52732 5.53950 5.55362 5.56845 Beta virt. eigenvalues -- 5.61063 5.64488 5.66072 5.68038 5.70560 Beta virt. eigenvalues -- 5.72974 5.78941 5.81255 5.83256 5.84677 Beta virt. eigenvalues -- 5.86488 5.87499 5.90175 5.91709 5.94374 Beta virt. eigenvalues -- 5.98166 6.01081 6.02895 6.05351 6.07727 Beta virt. eigenvalues -- 6.10263 6.12768 6.20808 6.33701 6.36869 Beta virt. eigenvalues -- 6.40785 6.47411 6.48932 6.52654 6.54560 Beta virt. eigenvalues -- 6.56506 6.59687 6.60256 6.61433 6.64907 Beta virt. eigenvalues -- 6.65634 6.68761 6.70791 6.72350 6.73518 Beta virt. eigenvalues -- 6.75446 6.77436 6.79219 6.82963 6.85555 Beta virt. eigenvalues -- 6.86888 6.94260 6.99234 7.04507 7.05301 Beta virt. eigenvalues -- 7.06461 7.08855 7.09454 7.15254 7.15767 Beta virt. eigenvalues -- 7.18847 7.26442 7.33849 7.43762 7.47606 Beta virt. eigenvalues -- 7.50107 7.52755 7.58781 7.70892 7.75263 Beta virt. eigenvalues -- 7.86904 8.22934 8.40853 14.84509 15.50324 Beta virt. eigenvalues -- 15.67721 17.18037 17.25808 17.86203 17.94051 Beta virt. eigenvalues -- 18.20590 19.28425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.411787 0.495255 -0.005322 -0.004745 -0.142658 -0.006472 2 C 0.495255 6.975910 0.415179 0.407183 -0.804055 0.053095 3 H -0.005322 0.415179 0.382926 -0.019257 -0.037788 0.002978 4 H -0.004745 0.407183 -0.019257 0.414115 -0.057042 0.001926 5 C -0.142658 -0.804055 -0.037788 -0.057042 6.759082 -0.472045 6 C -0.006472 0.053095 0.002978 0.001926 -0.472045 6.556102 7 H 0.006861 0.009764 -0.013319 0.001156 0.014672 0.213545 8 H -0.025736 -0.105474 -0.001895 -0.004337 -0.105087 0.386443 9 C 0.004676 -0.011498 0.004586 0.000794 0.040275 -0.130891 10 H 0.000665 0.003021 0.001654 0.000188 -0.013191 -0.048252 11 C -0.000943 -0.007668 0.000335 0.000054 -0.019589 0.019147 12 H -0.000332 -0.000801 0.000305 -0.000084 -0.001609 0.005041 13 H -0.000008 -0.000681 -0.000065 0.000111 0.010234 -0.020383 14 H 0.000126 0.000640 -0.000120 0.000013 -0.007882 0.006300 15 C -0.004471 -0.057125 -0.004772 -0.014644 -0.449310 -0.016145 16 H -0.001134 -0.025883 -0.003918 -0.001689 0.073313 -0.014284 17 H 0.000946 0.022439 0.000277 0.001822 -0.130716 -0.046374 18 H -0.004335 -0.024796 0.003360 -0.015824 -0.034462 0.021620 19 O 0.034665 0.064134 -0.007150 0.024342 -0.670873 0.247651 20 O -0.003509 0.002458 0.001473 -0.003920 -0.050801 -0.025734 21 H -0.000897 0.005541 0.000815 -0.000544 -0.006150 0.045073 22 O -0.001155 -0.000481 0.000338 -0.000105 -0.038302 0.188962 7 8 9 10 11 12 1 H 0.006861 -0.025736 0.004676 0.000665 -0.000943 -0.000332 2 C 0.009764 -0.105474 -0.011498 0.003021 -0.007668 -0.000801 3 H -0.013319 -0.001895 0.004586 0.001654 0.000335 0.000305 4 H 0.001156 -0.004337 0.000794 0.000188 0.000054 -0.000084 5 C 0.014672 -0.105087 0.040275 -0.013191 -0.019589 -0.001609 6 C 0.213545 0.386443 -0.130891 -0.048252 0.019147 0.005041 7 H 0.496246 -0.031431 -0.036605 -0.005036 -0.016790 -0.012688 8 H -0.031431 0.518793 -0.038217 0.021711 -0.066548 -0.000430 9 C -0.036605 -0.038217 5.812820 0.429761 -0.304271 -0.011497 10 H -0.005036 0.021711 0.429761 0.521882 -0.196017 -0.013976 11 C -0.016790 -0.066548 -0.304271 -0.196017 6.540510 0.417239 12 H -0.012688 -0.000430 -0.011497 -0.013976 0.417239 0.364367 13 H 0.002252 -0.021129 -0.055039 -0.015206 0.449495 -0.005399 14 H 0.001543 -0.003726 -0.045684 -0.026243 0.427749 0.002446 15 C 0.018862 0.035975 -0.052788 0.002982 -0.003674 -0.000008 16 H -0.007161 0.006252 0.000092 0.002407 0.000175 -0.000093 17 H 0.006780 -0.001117 -0.021928 -0.006827 0.002734 0.000059 18 H -0.001566 0.004279 0.003527 -0.001172 -0.000595 0.000087 19 O -0.007308 0.014697 -0.001388 0.003418 -0.000494 0.000120 20 O 0.002908 -0.004663 0.000925 0.009120 -0.003943 -0.000613 21 H -0.001982 -0.000960 -0.023868 -0.006713 -0.001436 0.000021 22 O 0.006323 0.018557 -0.435887 -0.040736 0.068235 -0.002316 13 14 15 16 17 18 1 H -0.000008 0.000126 -0.004471 -0.001134 0.000946 -0.004335 2 C -0.000681 0.000640 -0.057125 -0.025883 0.022439 -0.024796 3 H -0.000065 -0.000120 -0.004772 -0.003918 0.000277 0.003360 4 H 0.000111 0.000013 -0.014644 -0.001689 0.001822 -0.015824 5 C 0.010234 -0.007882 -0.449310 0.073313 -0.130716 -0.034462 6 C -0.020383 0.006300 -0.016145 -0.014284 -0.046374 0.021620 7 H 0.002252 0.001543 0.018862 -0.007161 0.006780 -0.001566 8 H -0.021129 -0.003726 0.035975 0.006252 -0.001117 0.004279 9 C -0.055039 -0.045684 -0.052788 0.000092 -0.021928 0.003527 10 H -0.015206 -0.026243 0.002982 0.002407 -0.006827 -0.001172 11 C 0.449495 0.427749 -0.003674 0.000175 0.002734 -0.000595 12 H -0.005399 0.002446 -0.000008 -0.000093 0.000059 0.000087 13 H 0.389364 -0.001738 -0.000850 -0.000180 0.000007 -0.000078 14 H -0.001738 0.367537 0.000082 -0.000181 -0.000032 -0.000046 15 C -0.000850 0.000082 6.495163 0.358059 0.446550 0.432363 16 H -0.000180 -0.000181 0.358059 0.385653 -0.022574 0.000153 17 H 0.000007 -0.000032 0.446550 -0.022574 0.407073 -0.008791 18 H -0.000078 -0.000046 0.432363 0.000153 -0.008791 0.385350 19 O -0.000369 0.000424 0.103924 -0.011713 0.024515 -0.014059 20 O -0.000160 0.001045 -0.005652 0.003289 -0.002832 -0.004310 21 H -0.000601 -0.000047 -0.007839 -0.002223 -0.002246 0.002640 22 O 0.013888 0.017441 0.003708 0.000739 -0.002494 -0.000473 19 20 21 22 1 H 0.034665 -0.003509 -0.000897 -0.001155 2 C 0.064134 0.002458 0.005541 -0.000481 3 H -0.007150 0.001473 0.000815 0.000338 4 H 0.024342 -0.003920 -0.000544 -0.000105 5 C -0.670873 -0.050801 -0.006150 -0.038302 6 C 0.247651 -0.025734 0.045073 0.188962 7 H -0.007308 0.002908 -0.001982 0.006323 8 H 0.014697 -0.004663 -0.000960 0.018557 9 C -0.001388 0.000925 -0.023868 -0.435887 10 H 0.003418 0.009120 -0.006713 -0.040736 11 C -0.000494 -0.003943 -0.001436 0.068235 12 H 0.000120 -0.000613 0.000021 -0.002316 13 H -0.000369 -0.000160 -0.000601 0.013888 14 H 0.000424 0.001045 -0.000047 0.017441 15 C 0.103924 -0.005652 -0.007839 0.003708 16 H -0.011713 0.003289 -0.002223 0.000739 17 H 0.024515 -0.002832 -0.002246 -0.002494 18 H -0.014059 -0.004310 0.002640 -0.000473 19 O 8.947541 -0.161777 0.039595 0.003935 20 O -0.161777 8.615741 0.157836 -0.030786 21 H 0.039595 0.157836 0.524305 0.011169 22 O 0.003935 -0.030786 0.011169 8.964544 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000890 0.001149 0.001254 -0.002354 0.001727 -0.002244 2 C 0.001149 0.010601 0.002142 -0.002566 0.002673 -0.006589 3 H 0.001254 0.002142 0.003388 -0.002974 0.005398 -0.008440 4 H -0.002354 -0.002566 -0.002974 0.008468 -0.006886 0.004154 5 C 0.001727 0.002673 0.005398 -0.006886 0.015770 -0.010113 6 C -0.002244 -0.006589 -0.008440 0.004154 -0.010113 0.136622 7 H 0.001261 0.001832 0.000723 -0.001480 -0.000605 0.019078 8 H -0.002502 -0.006110 -0.003080 0.001628 -0.000937 0.017142 9 C 0.002690 0.010146 0.004104 -0.001898 0.008108 -0.022655 10 H 0.000458 0.001559 0.000567 -0.000420 0.004270 0.002822 11 C -0.000027 0.000799 -0.000051 0.000087 -0.000220 -0.009584 12 H -0.000139 -0.000548 -0.000119 0.000054 -0.002718 0.006087 13 H 0.000080 0.000448 0.000073 -0.000011 0.001171 -0.007325 14 H 0.000032 0.000141 0.000012 -0.000004 0.000582 -0.000952 15 C -0.001493 -0.004775 -0.001681 0.003157 -0.012797 0.006752 16 H -0.000426 -0.001940 -0.001159 0.001231 -0.004937 0.004599 17 H -0.000262 -0.000877 -0.000286 0.000529 -0.003657 0.002921 18 H 0.000139 0.000436 0.000186 -0.000678 0.001404 -0.000854 19 O -0.000710 -0.001705 -0.000760 0.001585 -0.001403 -0.001333 20 O -0.000131 -0.000314 -0.000100 0.000225 -0.002610 0.001245 21 H 0.000121 0.000377 0.000046 -0.000048 0.001736 -0.000323 22 O -0.001039 -0.003804 -0.000620 0.000327 0.004042 0.010534 7 8 9 10 11 12 1 H 0.001261 -0.002502 0.002690 0.000458 -0.000027 -0.000139 2 C 0.001832 -0.006110 0.010146 0.001559 0.000799 -0.000548 3 H 0.000723 -0.003080 0.004104 0.000567 -0.000051 -0.000119 4 H -0.001480 0.001628 -0.001898 -0.000420 0.000087 0.000054 5 C -0.000605 -0.000937 0.008108 0.004270 -0.000220 -0.002718 6 C 0.019078 0.017142 -0.022655 0.002822 -0.009584 0.006087 7 H -0.002589 0.001955 0.003359 0.002417 -0.003384 -0.000121 8 H 0.001955 0.023951 -0.059264 -0.006612 -0.002325 0.003501 9 C 0.003359 -0.059264 0.083869 0.017397 0.012767 0.001247 10 H 0.002417 -0.006612 0.017397 0.025649 0.002923 -0.001099 11 C -0.003384 -0.002325 0.012767 0.002923 0.009567 -0.006994 12 H -0.000121 0.003501 0.001247 -0.001099 -0.006994 0.007822 13 H -0.001104 -0.003690 0.002916 0.000438 0.001689 -0.004669 14 H 0.000289 -0.000805 -0.003997 0.000269 0.003232 -0.003278 15 C -0.004201 0.007802 -0.012666 -0.003423 -0.000542 0.001432 16 H -0.000704 0.001672 -0.003238 -0.001333 0.000081 0.000324 17 H -0.001308 0.001273 -0.001976 -0.001098 -0.000150 0.000449 18 H 0.000634 -0.000225 0.000551 0.000467 -0.000043 -0.000032 19 O -0.000222 0.000478 -0.000895 -0.000935 0.000140 0.000056 20 O -0.000425 0.001235 -0.002701 -0.000408 -0.000140 0.000124 21 H 0.000250 -0.000897 -0.000646 0.002204 0.000243 -0.000165 22 O -0.001584 0.037280 -0.165553 -0.014579 0.003979 -0.001029 13 14 15 16 17 18 1 H 0.000080 0.000032 -0.001493 -0.000426 -0.000262 0.000139 2 C 0.000448 0.000141 -0.004775 -0.001940 -0.000877 0.000436 3 H 0.000073 0.000012 -0.001681 -0.001159 -0.000286 0.000186 4 H -0.000011 -0.000004 0.003157 0.001231 0.000529 -0.000678 5 C 0.001171 0.000582 -0.012797 -0.004937 -0.003657 0.001404 6 C -0.007325 -0.000952 0.006752 0.004599 0.002921 -0.000854 7 H -0.001104 0.000289 -0.004201 -0.000704 -0.001308 0.000634 8 H -0.003690 -0.000805 0.007802 0.001672 0.001273 -0.000225 9 C 0.002916 -0.003997 -0.012666 -0.003238 -0.001976 0.000551 10 H 0.000438 0.000269 -0.003423 -0.001333 -0.001098 0.000467 11 C 0.001689 0.003232 -0.000542 0.000081 -0.000150 -0.000043 12 H -0.004669 -0.003278 0.001432 0.000324 0.000449 -0.000032 13 H 0.010481 0.000838 -0.000540 -0.000092 -0.000171 0.000006 14 H 0.000838 0.002824 -0.000350 -0.000052 -0.000092 -0.000005 15 C -0.000540 -0.000350 0.014129 0.003241 0.002572 -0.001122 16 H -0.000092 -0.000052 0.003241 0.002284 0.001314 -0.001388 17 H -0.000171 -0.000092 0.002572 0.001314 0.000836 -0.000439 18 H 0.000006 -0.000005 -0.001122 -0.001388 -0.000439 0.001544 19 O -0.000004 0.000013 0.002467 0.000657 0.000207 -0.000028 20 O -0.000072 -0.000061 0.001544 0.000207 0.000960 -0.000325 21 H 0.000087 0.000050 -0.001424 -0.000156 -0.000671 0.000032 22 O -0.001619 0.002615 0.005469 0.000572 0.001154 -0.000137 19 20 21 22 1 H -0.000710 -0.000131 0.000121 -0.001039 2 C -0.001705 -0.000314 0.000377 -0.003804 3 H -0.000760 -0.000100 0.000046 -0.000620 4 H 0.001585 0.000225 -0.000048 0.000327 5 C -0.001403 -0.002610 0.001736 0.004042 6 C -0.001333 0.001245 -0.000323 0.010534 7 H -0.000222 -0.000425 0.000250 -0.001584 8 H 0.000478 0.001235 -0.000897 0.037280 9 C -0.000895 -0.002701 -0.000646 -0.165553 10 H -0.000935 -0.000408 0.002204 -0.014579 11 C 0.000140 -0.000140 0.000243 0.003979 12 H 0.000056 0.000124 -0.000165 -0.001029 13 H -0.000004 -0.000072 0.000087 -0.001619 14 H 0.000013 -0.000061 0.000050 0.002615 15 C 0.002467 0.001544 -0.001424 0.005469 16 H 0.000657 0.000207 -0.000156 0.000572 17 H 0.000207 0.000960 -0.000671 0.001154 18 H -0.000028 -0.000325 0.000032 -0.000137 19 O 0.004889 0.000654 0.000249 -0.000031 20 O 0.000654 -0.001051 -0.001378 0.002646 21 H 0.000249 -0.001378 0.002287 -0.002334 22 O -0.000031 0.002646 -0.002334 1.030891 Mulliken charges and spin densities: 1 2 1 H 0.246736 -0.001524 2 C -1.416159 0.003074 3 H 0.279382 -0.001380 4 H 0.270485 0.002126 5 C 2.143983 -0.000005 6 C -0.967303 0.141544 7 H 0.352974 0.014071 8 H 0.404043 0.011469 9 C 0.872104 -0.128334 10 H 0.376559 0.031532 11 C -1.303704 0.012044 12 H 0.260162 0.000183 13 H 0.256535 -0.001069 14 H 0.260354 0.001302 15 C -1.280390 0.003552 16 H 0.260902 0.000756 17 H 0.332727 0.001227 18 H 0.257127 0.000122 19 O -0.633831 0.003371 20 O -0.496095 -0.000877 21 H 0.268513 -0.000361 22 O -0.745105 0.907177 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.619555 0.002295 5 C 2.143983 -0.000005 6 C -0.210286 0.167084 9 C 1.248663 -0.096802 11 C -0.526653 0.012460 15 C -0.429634 0.005657 19 O -0.633831 0.003371 20 O -0.227582 -0.001238 22 O -0.745105 0.907177 Electronic spatial extent (au): = 1355.3646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4684 Y= -3.5353 Z= 1.0950 Tot= 3.9816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.8466 YY= -58.5846 ZZ= -56.3025 XY= -2.7580 XZ= -1.4796 YZ= 1.1992 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0647 YY= -1.6734 ZZ= 0.6087 XY= -2.7580 XZ= -1.4796 YZ= 1.1992 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4962 YYY= 7.3061 ZZZ= -4.0614 XYY= -6.3523 XXY= -3.7518 XXZ= 5.2942 XZZ= 0.3746 YZZ= 2.3247 YYZ= -0.3466 XYZ= -1.8246 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.5243 YYYY= -455.9790 ZZZZ= -265.1267 XXXY= 0.2386 XXXZ= -4.0165 YYYX= -13.3368 YYYZ= -10.0083 ZZZX= -1.1244 ZZZY= 2.6480 XXYY= -263.1975 XXZZ= -221.1299 YYZZ= -122.2164 XXYZ= 8.2571 YYXZ= -3.5432 ZZXY= 2.8201 N-N= 5.086779308347D+02 E-N=-2.097402842095D+03 KE= 4.589777812042D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.35243 -0.12575 -0.11756 2 C(13) 0.00465 5.22240 1.86348 1.74200 3 H(1) 0.00006 0.25131 0.08967 0.08383 4 H(1) 0.00056 2.49026 0.88859 0.83066 5 C(13) -0.00364 -4.08836 -1.45883 -1.36373 6 C(13) 0.05958 66.97853 23.89960 22.34163 7 H(1) 0.00508 22.68791 8.09561 7.56787 8 H(1) -0.00184 -8.22432 -2.93464 -2.74334 9 C(13) -0.03102 -34.86772 -12.44167 -11.63062 10 H(1) 0.01745 78.00457 27.83397 26.01952 11 C(13) 0.00140 1.57361 0.56150 0.52490 12 H(1) 0.00024 1.06637 0.38051 0.35570 13 H(1) 0.00007 0.32075 0.11445 0.10699 14 H(1) -0.00027 -1.18546 -0.42300 -0.39543 15 C(13) 0.00017 0.19217 0.06857 0.06410 16 H(1) -0.00002 -0.06763 -0.02413 -0.02256 17 H(1) 0.00005 0.20171 0.07197 0.06728 18 H(1) 0.00004 0.18739 0.06687 0.06251 19 O(17) -0.00015 0.08966 0.03199 0.02991 20 O(17) -0.00167 1.01209 0.36114 0.33760 21 H(1) 0.00025 1.10762 0.39523 0.36946 22 O(17) 0.03426 -20.76818 -7.41060 -6.92752 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001909 -0.001251 -0.000658 2 Atom 0.005903 -0.003034 -0.002869 3 Atom 0.001246 0.001014 -0.002260 4 Atom 0.002365 -0.001010 -0.001355 5 Atom 0.008352 -0.003065 -0.005287 6 Atom 0.047698 0.033841 -0.081539 7 Atom -0.005099 0.012771 -0.007672 8 Atom -0.010194 0.003017 0.007177 9 Atom -0.017153 0.011238 0.005915 10 Atom -0.009374 -0.009482 0.018856 11 Atom 0.002490 0.009153 -0.011643 12 Atom -0.001234 0.003239 -0.002006 13 Atom 0.000361 0.005702 -0.006063 14 Atom 0.006155 -0.001384 -0.004771 15 Atom 0.002382 -0.002114 -0.000268 16 Atom 0.000510 -0.000735 0.000225 17 Atom 0.001001 -0.002681 0.001680 18 Atom 0.001714 -0.001299 -0.000415 19 Atom 0.005484 -0.006472 0.000988 20 Atom -0.002229 0.007224 -0.004995 21 Atom 0.013144 -0.001082 -0.012062 22 Atom 0.469464 -0.634352 0.164888 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002048 -0.002060 0.000753 2 Atom -0.003999 -0.004438 0.001142 3 Atom -0.002687 -0.000282 0.000148 4 Atom -0.000883 0.000102 0.000142 5 Atom -0.003886 0.000960 -0.001068 6 Atom -0.131252 -0.028142 0.025840 7 Atom -0.000694 -0.003514 -0.008729 8 Atom -0.012142 -0.006409 0.010781 9 Atom -0.027927 -0.032861 -0.005151 10 Atom 0.000485 0.009658 -0.009054 11 Atom 0.019490 -0.005433 -0.008245 12 Atom 0.003649 -0.001992 -0.004433 13 Atom 0.008457 0.001474 0.001879 14 Atom 0.007334 -0.005827 -0.003736 15 Atom -0.001386 0.003034 -0.000757 16 Atom -0.001715 0.002298 -0.001343 17 Atom -0.000925 0.004279 -0.000523 18 Atom -0.000520 0.001808 -0.000228 19 Atom -0.006956 0.008942 -0.009798 20 Atom 0.008495 -0.000330 0.002005 21 Atom 0.019862 0.008875 0.008013 22 Atom -1.538645 -2.034149 1.427600 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.242 -0.443 -0.414 0.5268 0.7993 0.2893 1 H(1) Bbb -0.0016 -0.865 -0.309 -0.289 0.2313 -0.4623 0.8560 Bcc 0.0039 2.107 0.752 0.703 0.8179 -0.3840 -0.4284 Baa -0.0051 -0.679 -0.242 -0.227 0.4781 0.5627 0.6744 2 C(13) Bbb -0.0041 -0.549 -0.196 -0.183 0.0171 0.7617 -0.6477 Bcc 0.0092 1.229 0.438 0.410 0.8781 -0.3212 -0.3545 Baa -0.0023 -1.219 -0.435 -0.407 0.1191 0.0526 0.9915 3 H(1) Bbb -0.0015 -0.827 -0.295 -0.276 0.6818 0.7216 -0.1201 Bcc 0.0038 2.046 0.730 0.683 0.7218 -0.6903 -0.0501 Baa -0.0015 -0.782 -0.279 -0.261 -0.1469 -0.5413 0.8279 4 H(1) Bbb -0.0011 -0.596 -0.213 -0.199 0.1881 0.8064 0.5607 Bcc 0.0026 1.378 0.492 0.460 0.9711 -0.2381 0.0166 Baa -0.0058 -0.772 -0.275 -0.257 0.0616 0.4443 0.8937 5 C(13) Bbb -0.0039 -0.523 -0.187 -0.175 0.3026 0.8450 -0.4410 Bcc 0.0097 1.295 0.462 0.432 0.9511 -0.2976 0.0824 Baa -0.0908 -12.180 -4.346 -4.063 0.6960 0.6986 0.1663 6 C(13) Bbb -0.0871 -11.683 -4.169 -3.897 -0.0114 -0.2208 0.9753 Bcc 0.1778 23.863 8.515 7.960 0.7180 -0.6806 -0.1457 Baa -0.0126 -6.706 -2.393 -2.237 0.4284 0.3048 0.8506 7 H(1) Bbb -0.0034 -1.834 -0.654 -0.612 0.9032 -0.1729 -0.3929 Bcc 0.0160 8.541 3.048 2.849 0.0274 0.9366 -0.3493 Baa -0.0174 -9.290 -3.315 -3.099 0.8596 0.5109 0.0001 8 H(1) Bbb -0.0039 -2.097 -0.748 -0.699 0.3387 -0.5699 0.7487 Bcc 0.0213 11.386 4.063 3.798 -0.3825 0.6436 0.6629 Baa -0.0514 -6.892 -2.459 -2.299 0.7834 0.3894 0.4845 9 C(13) Bbb 0.0140 1.882 0.671 0.628 0.0509 0.7366 -0.6744 Bcc 0.0373 5.010 1.788 1.671 0.6195 -0.5530 -0.5572 Baa -0.0151 -8.043 -2.870 -2.683 0.6707 -0.6466 -0.3634 10 H(1) Bbb -0.0089 -4.774 -1.703 -1.592 0.6925 0.7214 -0.0056 Bcc 0.0240 12.816 4.573 4.275 0.2658 -0.2479 0.9316 Baa -0.0151 -2.032 -0.725 -0.678 -0.4172 0.5739 0.7047 11 C(13) Bbb -0.0129 -1.728 -0.617 -0.576 0.6637 -0.3373 0.6676 Bcc 0.0280 3.760 1.342 1.254 0.6208 0.7463 -0.2402 Baa -0.0045 -2.421 -0.864 -0.808 -0.0477 0.5115 0.8580 12 H(1) Bbb -0.0032 -1.688 -0.602 -0.563 0.9054 -0.3406 0.2534 Bcc 0.0077 4.109 1.466 1.371 0.4218 0.7889 -0.4468 Baa -0.0064 -3.407 -1.216 -1.137 -0.1887 -0.0206 0.9818 13 H(1) Bbb -0.0058 -3.109 -1.109 -1.037 0.7876 -0.6004 0.1388 Bcc 0.0122 6.516 2.325 2.173 0.5866 0.7995 0.1295 Baa -0.0074 -3.968 -1.416 -1.323 0.2569 0.2629 0.9300 14 H(1) Bbb -0.0058 -3.120 -1.113 -1.041 -0.5488 0.8318 -0.0835 Bcc 0.0133 7.088 2.529 2.364 0.7955 0.4889 -0.3579 Baa -0.0025 -0.340 -0.121 -0.113 0.3916 0.8918 -0.2266 15 C(13) Bbb -0.0022 -0.295 -0.105 -0.098 -0.4221 0.3929 0.8170 Bcc 0.0047 0.635 0.227 0.212 0.8176 -0.2243 0.5303 Baa -0.0021 -1.096 -0.391 -0.366 0.7384 0.5051 -0.4468 16 H(1) Bbb -0.0017 -0.892 -0.318 -0.298 -0.1097 0.7437 0.6594 Bcc 0.0037 1.988 0.710 0.663 0.6654 -0.4379 0.6046 Baa -0.0032 -1.712 -0.611 -0.571 0.6232 0.6177 -0.4795 17 H(1) Bbb -0.0025 -1.358 -0.485 -0.453 -0.3914 0.7773 0.4926 Bcc 0.0058 3.070 1.096 1.024 0.6770 -0.1193 0.7262 Baa -0.0015 -0.791 -0.282 -0.264 -0.4888 -0.4872 0.7237 18 H(1) Bbb -0.0013 -0.717 -0.256 -0.239 -0.1406 0.8627 0.4859 Bcc 0.0028 1.507 0.538 0.503 0.8610 -0.1357 0.4901 Baa -0.0133 0.959 0.342 0.320 0.0514 0.8376 0.5438 19 O(17) Bbb -0.0047 0.342 0.122 0.114 0.7395 0.3340 -0.5845 Bcc 0.0180 -1.301 -0.464 -0.434 0.6712 -0.4322 0.6022 Baa -0.0078 0.568 0.203 0.189 0.7606 -0.4861 0.4303 20 O(17) Bbb -0.0045 0.327 0.117 0.109 -0.4145 0.1465 0.8982 Bcc 0.0124 -0.894 -0.319 -0.298 0.4996 0.8615 0.0900 Baa -0.0166 -8.869 -3.165 -2.958 0.2245 -0.6578 0.7190 21 H(1) Bbb -0.0138 -7.376 -2.632 -2.460 -0.5807 0.5022 0.6408 Bcc 0.0304 16.245 5.797 5.419 0.7825 0.5614 0.2692 Baa -1.7227 124.651 44.479 41.579 0.6853 0.0137 0.7281 22 O(17) Bbb -1.7160 124.167 44.306 41.418 0.3252 0.8888 -0.3229 Bcc 3.4386 -248.818 -88.784 -82.997 0.6516 -0.4581 -0.6046 --------------------------------------------------------------------------------- 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 -0.000006026 -0.000121423 0.003861053 2 6 -0.000806325 0.000638681 0.001128606 3 1 0.000075357 0.003796184 -0.000456720 4 1 -0.003703640 -0.000669729 -0.000474830 5 6 0.001424430 0.003727802 -0.002634131 6 6 -0.001770113 0.001757131 0.001678412 7 1 0.000896497 0.003472542 -0.001258637 8 1 0.000643007 0.000458849 0.003257626 9 6 0.001653771 0.001123157 -0.003879376 10 1 -0.000570388 -0.000609855 -0.003181394 11 6 0.000794867 0.000600108 0.000287718 12 1 0.000226479 0.003173605 -0.002654604 13 1 0.001334079 0.001517653 0.003254778 14 1 0.003283390 -0.002083486 -0.000950540 15 6 -0.000430793 -0.000188768 -0.001271384 16 1 0.000083240 0.003389127 -0.001842921 17 1 0.001590736 -0.001878175 -0.002498451 18 1 -0.003500117 -0.001065994 -0.001074733 19 8 -0.008213357 0.003763503 0.012637702 20 8 -0.003097428 -0.011605917 -0.013576691 21 1 0.009748459 -0.001977137 0.004693905 22 8 0.000343875 -0.007217856 0.004954613 ------------------------------------------------------------------- Cartesian Forces: Max 0.013576691 RMS 0.003880656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017473249 RMS 0.003159678 Search for a local minimum. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00254 0.00335 0.00344 Eigenvalues --- 0.00592 0.01083 0.02927 0.04177 0.04450 Eigenvalues --- 0.04636 0.05151 0.05397 0.05430 0.05528 Eigenvalues --- 0.05553 0.05591 0.05656 0.05702 0.07281 Eigenvalues --- 0.09006 0.09241 0.12843 0.15819 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16312 Eigenvalues --- 0.16429 0.22071 0.23306 0.25000 0.25205 Eigenvalues --- 0.27847 0.28631 0.29186 0.29248 0.33268 Eigenvalues --- 0.33967 0.34046 0.34078 0.34145 0.34151 Eigenvalues --- 0.34162 0.34209 0.34231 0.34286 0.34333 Eigenvalues --- 0.34551 0.37837 0.38772 0.50029 0.50624 RFO step: Lambda=-3.44606810D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05363084 RMS(Int)= 0.00282463 Iteration 2 RMS(Cart)= 0.00265907 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06978 -0.00381 0.00000 -0.01102 -0.01102 2.05876 R2 2.07057 -0.00377 0.00000 -0.01094 -0.01094 2.05963 R3 2.06771 -0.00377 0.00000 -0.01086 -0.01086 2.05685 R4 2.90778 -0.00701 0.00000 -0.02419 -0.02419 2.88359 R5 2.92473 -0.00734 0.00000 -0.02602 -0.02602 2.89871 R6 2.89616 -0.00702 0.00000 -0.02378 -0.02378 2.87238 R7 2.73257 -0.01061 0.00000 -0.02713 -0.02713 2.70544 R8 2.07385 -0.00378 0.00000 -0.01101 -0.01101 2.06285 R9 2.07076 -0.00333 0.00000 -0.00966 -0.00966 2.06110 R10 2.98690 -0.00806 0.00000 -0.03155 -0.03155 2.95536 R11 2.08583 -0.00326 0.00000 -0.00970 -0.00970 2.07613 R12 2.89489 -0.00648 0.00000 -0.02190 -0.02190 2.87299 R13 2.59836 -0.00875 0.00000 -0.01738 -0.01738 2.58098 R14 2.07252 -0.00412 0.00000 -0.01197 -0.01197 2.06055 R15 2.07087 -0.00377 0.00000 -0.01093 -0.01093 2.05994 R16 2.06942 -0.00399 0.00000 -0.01154 -0.01154 2.05788 R17 2.07199 -0.00380 0.00000 -0.01104 -0.01104 2.06095 R18 2.06411 -0.00342 0.00000 -0.00979 -0.00979 2.05431 R19 2.06851 -0.00378 0.00000 -0.01091 -0.01091 2.05760 R20 2.74603 -0.01747 0.00000 -0.04576 -0.04576 2.70026 R21 1.85941 -0.01095 0.00000 -0.02148 -0.02148 1.83793 A1 1.89433 0.00063 0.00000 0.00310 0.00308 1.89742 A2 1.89212 0.00061 0.00000 0.00445 0.00445 1.89657 A3 1.93179 -0.00070 0.00000 -0.00429 -0.00430 1.92750 A4 1.89624 0.00052 0.00000 0.00321 0.00321 1.89945 A5 1.92795 -0.00068 0.00000 -0.00453 -0.00454 1.92342 A6 1.92053 -0.00032 0.00000 -0.00158 -0.00159 1.91894 A7 1.88097 0.00025 0.00000 0.00261 0.00261 1.88358 A8 1.92739 0.00017 0.00000 0.00219 0.00219 1.92958 A9 1.77369 0.00039 0.00000 0.00878 0.00878 1.78248 A10 1.97456 -0.00066 0.00000 -0.00844 -0.00845 1.96611 A11 1.95292 -0.00002 0.00000 -0.00162 -0.00167 1.95125 A12 1.94286 0.00001 0.00000 -0.00141 -0.00145 1.94141 A13 1.89554 -0.00009 0.00000 -0.00437 -0.00438 1.89116 A14 1.91053 0.00049 0.00000 0.00287 0.00288 1.91341 A15 2.07216 -0.00151 0.00000 -0.00766 -0.00767 2.06449 A16 1.87341 -0.00006 0.00000 0.00357 0.00356 1.87697 A17 1.83041 0.00076 0.00000 0.00277 0.00274 1.83315 A18 1.87190 0.00053 0.00000 0.00383 0.00383 1.87573 A19 1.86443 0.00033 0.00000 0.00189 0.00189 1.86633 A20 1.93882 -0.00106 0.00000 -0.00546 -0.00547 1.93335 A21 1.84191 0.00026 0.00000 -0.00076 -0.00077 1.84114 A22 1.94115 0.00042 0.00000 0.00355 0.00355 1.94470 A23 1.91204 -0.00014 0.00000 0.00115 0.00115 1.91318 A24 1.96057 0.00019 0.00000 -0.00046 -0.00047 1.96011 A25 1.93054 -0.00049 0.00000 -0.00338 -0.00339 1.92716 A26 1.93309 -0.00080 0.00000 -0.00525 -0.00526 1.92784 A27 1.92085 -0.00014 0.00000 -0.00007 -0.00006 1.92078 A28 1.89982 0.00051 0.00000 0.00165 0.00163 1.90145 A29 1.88920 0.00040 0.00000 0.00318 0.00318 1.89239 A30 1.88925 0.00057 0.00000 0.00423 0.00423 1.89348 A31 1.92061 -0.00067 0.00000 -0.00434 -0.00435 1.91625 A32 1.95879 -0.00088 0.00000 -0.00568 -0.00570 1.95310 A33 1.91353 -0.00039 0.00000 -0.00184 -0.00185 1.91168 A34 1.89766 0.00072 0.00000 0.00337 0.00335 1.90101 A35 1.89330 0.00061 0.00000 0.00436 0.00436 1.89766 A36 1.87839 0.00070 0.00000 0.00470 0.00470 1.88309 A37 1.93965 -0.00433 0.00000 -0.01709 -0.01709 1.92257 A38 1.75055 -0.00110 0.00000 -0.00670 -0.00670 1.74385 D1 1.09191 0.00019 0.00000 0.00105 0.00106 1.09296 D2 -3.02650 -0.00036 0.00000 -0.00632 -0.00632 -3.03282 D3 -0.96333 -0.00007 0.00000 -0.00231 -0.00231 -0.96564 D4 -1.00665 0.00030 0.00000 0.00293 0.00293 -1.00372 D5 1.15813 -0.00025 0.00000 -0.00444 -0.00445 1.15369 D6 -3.06189 0.00004 0.00000 -0.00043 -0.00043 -3.06232 D7 -3.10031 0.00030 0.00000 0.00283 0.00284 -3.09747 D8 -0.93552 -0.00025 0.00000 -0.00453 -0.00454 -0.94006 D9 1.12764 0.00003 0.00000 -0.00053 -0.00053 1.12711 D10 1.18613 -0.00007 0.00000 0.00839 0.00838 1.19451 D11 -0.85423 -0.00021 0.00000 0.00500 0.00500 -0.84923 D12 -3.01027 -0.00019 0.00000 0.00316 0.00317 -3.00710 D13 -0.94985 -0.00002 0.00000 0.00926 0.00925 -0.94060 D14 -2.99022 -0.00017 0.00000 0.00587 0.00588 -2.98434 D15 1.13693 -0.00015 0.00000 0.00403 0.00405 1.14097 D16 3.12183 0.00052 0.00000 0.01945 0.01943 3.14126 D17 1.08147 0.00038 0.00000 0.01606 0.01605 1.09752 D18 -1.07457 0.00040 0.00000 0.01422 0.01422 -1.06035 D19 -1.05327 0.00013 0.00000 0.00493 0.00494 -1.04833 D20 3.11423 0.00028 0.00000 0.00751 0.00751 3.12173 D21 1.02776 0.00022 0.00000 0.00649 0.00649 1.03425 D22 1.05661 0.00011 0.00000 0.00405 0.00404 1.06066 D23 -1.05908 0.00026 0.00000 0.00663 0.00662 -1.05246 D24 3.13764 0.00021 0.00000 0.00560 0.00560 -3.13995 D25 -3.00976 -0.00044 0.00000 -0.00617 -0.00616 -3.01592 D26 1.15773 -0.00029 0.00000 -0.00359 -0.00359 1.15415 D27 -0.92873 -0.00035 0.00000 -0.00461 -0.00461 -0.93334 D28 -2.89766 0.00024 0.00000 0.01535 0.01535 -2.88231 D29 1.38292 -0.00024 0.00000 0.00829 0.00829 1.39121 D30 -0.84565 0.00065 0.00000 0.02209 0.02209 -0.82356 D31 -0.69176 0.00034 0.00000 0.03605 0.03605 -0.65571 D32 -2.81158 0.00025 0.00000 0.03374 0.03374 -2.77785 D33 1.34236 0.00046 0.00000 0.03787 0.03787 1.38023 D34 1.42826 -0.00015 0.00000 0.02759 0.02759 1.45585 D35 -0.69156 -0.00025 0.00000 0.02528 0.02527 -0.66628 D36 -2.82080 -0.00004 0.00000 0.02941 0.02940 -2.79140 D37 -2.86676 0.00035 0.00000 0.03454 0.03455 -2.83221 D38 1.29661 0.00026 0.00000 0.03223 0.03223 1.32884 D39 -0.83264 0.00047 0.00000 0.03636 0.03637 -0.79627 D40 1.15536 -0.00002 0.00000 0.00134 0.00134 1.15669 D41 -0.95265 0.00020 0.00000 0.00499 0.00499 -0.94766 D42 -3.04107 0.00009 0.00000 0.00311 0.00311 -3.03797 D43 -0.91892 -0.00001 0.00000 0.00023 0.00024 -0.91869 D44 -3.02692 0.00021 0.00000 0.00389 0.00388 -3.02304 D45 1.16783 0.00010 0.00000 0.00200 0.00200 1.16984 D46 -3.06922 -0.00027 0.00000 -0.00358 -0.00357 -3.07279 D47 1.10596 -0.00006 0.00000 0.00008 0.00007 1.10604 D48 -0.98246 -0.00017 0.00000 -0.00181 -0.00180 -0.98427 D49 -1.56181 0.00164 0.00000 0.17529 0.17529 -1.38652 Item Value Threshold Converged? Maximum Force 0.017473 0.000450 NO RMS Force 0.003160 0.000300 NO Maximum Displacement 0.311801 0.001800 NO RMS Displacement 0.053606 0.001200 NO Predicted change in Energy=-1.812498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.862642 -1.128633 -1.884761 2 6 0 2.012970 -1.260910 -0.813870 3 1 0 1.854252 -2.310194 -0.565447 4 1 0 3.039672 -0.993705 -0.570610 5 6 0 1.045725 -0.380987 -0.027336 6 6 0 -0.381357 -0.837762 -0.355573 7 1 0 -0.531601 -1.830535 0.072728 8 1 0 -0.498740 -0.924822 -1.436423 9 6 0 -1.575248 0.019458 0.178847 10 1 0 -1.292937 0.372037 1.180348 11 6 0 -2.853577 -0.802499 0.219407 12 1 0 -2.769368 -1.600641 0.957539 13 1 0 -3.054222 -1.243318 -0.757158 14 1 0 -3.696330 -0.169017 0.492072 15 6 0 1.353707 -0.446087 1.459712 16 1 0 1.257350 -1.473661 1.812178 17 1 0 0.689115 0.189288 2.039708 18 1 0 2.374636 -0.110641 1.635043 19 8 0 1.322921 0.919541 -0.557836 20 8 0 0.763547 1.925935 0.288379 21 1 0 -0.165007 1.888895 0.001414 22 8 0 -1.669934 1.083560 -0.672107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089451 0.000000 3 H 1.771086 1.089909 0.000000 4 H 1.769349 1.088436 1.771550 0.000000 5 C 2.162488 1.525929 2.159888 2.155550 0.000000 6 C 2.731036 2.474246 2.685154 3.431327 1.533932 7 H 3.171251 2.754155 2.515877 3.723998 2.144565 8 H 2.412193 2.609447 2.866083 3.643452 2.160245 9 C 4.170812 3.937020 4.212211 4.783897 2.659392 10 H 4.648073 4.191949 4.488537 4.868532 2.737679 11 C 5.174612 4.996106 5.005277 5.949039 3.929772 12 H 5.454996 5.111170 4.919433 6.037265 4.124618 13 H 5.045809 5.067539 5.026738 6.101856 4.252743 14 H 6.121468 5.957669 6.042512 6.868998 4.775124 15 C 3.451142 2.503545 2.797626 2.695287 1.520001 16 H 3.762018 2.740867 2.590209 3.014085 2.150007 17 H 4.302968 3.463895 3.793651 3.706528 2.173719 18 H 3.699657 2.729669 3.154518 2.467180 2.145365 19 O 2.499409 2.301322 3.273157 2.570585 1.431657 20 O 3.906524 3.596107 4.456842 3.800382 2.345462 21 H 4.095667 3.915295 4.693728 4.348168 2.572754 22 O 4.340901 4.368113 4.893754 5.148371 3.152052 6 7 8 9 10 6 C 0.000000 7 H 1.091611 0.000000 8 H 1.090686 1.760379 0.000000 9 C 1.563907 2.126719 2.158618 0.000000 10 H 2.157230 2.580266 3.026563 1.098642 0.000000 11 C 2.538447 2.543608 2.881317 1.520323 2.176818 12 H 2.829990 2.417301 3.368017 2.158009 2.474056 13 H 2.733121 2.719770 2.663330 2.158257 3.076593 14 H 3.486369 3.598889 3.809845 2.152353 2.557882 15 C 2.541479 2.719340 3.471073 3.230498 2.784258 16 H 2.790855 2.520593 3.733428 3.594548 3.210883 17 H 2.817465 3.072270 3.838714 2.935810 2.168046 18 H 3.476600 3.720897 4.284050 4.211770 3.727038 19 O 2.456336 3.376356 2.737159 3.122856 3.188064 20 O 3.059984 3.979319 3.563023 3.019373 2.727514 21 H 2.758424 3.738133 3.177382 2.348416 2.227772 22 O 2.334973 3.215980 2.447340 1.365797 2.019896 11 12 13 14 15 11 C 0.000000 12 H 1.090395 0.000000 13 H 1.090073 1.774544 0.000000 14 H 1.088981 1.767899 1.768333 0.000000 15 C 4.400752 4.311023 4.997992 5.149366 0.000000 16 H 4.459495 4.118372 5.024360 5.289964 1.090608 17 H 4.104607 4.041786 4.887472 4.664299 1.087097 18 H 5.460485 5.398137 6.039708 6.177897 1.088834 19 O 4.583956 5.039296 4.886416 5.242151 2.436470 20 O 4.531301 5.036468 5.070767 4.931615 2.710497 21 H 3.810450 4.457997 4.328250 4.116551 3.144084 22 O 2.398546 3.327076 2.708846 2.651517 4.003358 16 17 18 19 20 16 H 0.000000 17 H 1.772021 0.000000 18 H 1.771306 1.759174 0.000000 19 O 3.368780 2.771680 2.641230 0.000000 20 O 3.758065 2.467516 2.925193 1.428918 0.000000 21 H 4.075383 2.787979 3.621694 1.861810 0.972591 22 O 4.613029 3.703886 4.807036 2.999523 2.748447 21 22 21 H 0.000000 22 O 1.834939 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 1.864810 -1.119546 -1.878502 2 6 0 2.018036 -1.249094 -0.807688 3 1 0 1.865613 -2.298795 -0.557096 4 1 0 3.043741 -0.975804 -0.566992 5 6 0 1.047551 -0.373124 -0.020735 6 6 0 -0.377653 -0.838338 -0.345258 7 1 0 -0.521550 -1.831164 0.085096 8 1 0 -0.496747 -0.927959 -1.425711 9 6 0 -1.575166 0.013234 0.190085 10 1 0 -1.292774 0.369137 1.190385 11 6 0 -2.848858 -0.815683 0.234697 12 1 0 -2.758752 -1.612040 0.974061 13 1 0 -3.049049 -1.259331 -0.740679 14 1 0 -3.694538 -0.186373 0.507964 15 6 0 1.358903 -0.433890 1.465794 16 1 0 1.268930 -1.461354 1.820265 17 1 0 0.691995 0.198839 2.046024 18 1 0 2.378320 -0.092513 1.638453 19 8 0 1.316493 0.927970 -0.554088 20 8 0 0.753296 1.932764 0.291493 21 1 0 -0.175621 1.890098 0.006487 22 8 0 -1.677446 1.075288 -0.662547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2817670 1.2001679 1.0015985 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 514.2934475237 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 = 514.2785670558 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001759 0.000516 -0.002537 Ang= 0.36 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) = -462.013414416 A.U. after 18 cycles NFock= 18 Conv=0.93D-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 0.000083569 -0.000049596 -0.000061732 2 6 -0.000182542 -0.001010321 0.000467145 3 1 0.000255385 -0.000119349 -0.000266133 4 1 0.000010714 -0.000104729 -0.000080430 5 6 0.003230925 0.000808835 -0.002756542 6 6 -0.000762089 -0.000814830 0.000198680 7 1 0.000019625 -0.000078193 -0.000427172 8 1 0.000019538 -0.000134812 -0.000013329 9 6 -0.002100251 -0.001323759 -0.001385720 10 1 -0.000676460 -0.000592603 0.000686434 11 6 -0.000754210 -0.000020154 0.000743818 12 1 -0.000107072 -0.000005395 -0.000037844 13 1 0.000087135 -0.000011730 -0.000006735 14 1 -0.000147303 -0.000234351 -0.000030929 15 6 0.000045011 -0.001018787 0.001199756 16 1 0.000139866 0.000054389 0.000057154 17 1 0.000649285 -0.000551077 0.000439458 18 1 -0.000154144 0.000080533 0.000314341 19 8 -0.001825489 0.002088331 0.004782881 20 8 -0.000109161 -0.003719823 -0.003384815 21 1 0.000362186 0.006980044 -0.003000441 22 8 0.001915483 -0.000222621 0.002562156 ------------------------------------------------------------------- Cartesian Forces: Max 0.006980044 RMS 0.001555963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020215482 RMS 0.002646109 Search for a local minimum. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-04 DEPred=-1.81D-03 R= 6.00D-02 Trust test= 6.00D-02 RLast= 2.28D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00249 0.00254 0.00335 0.00344 Eigenvalues --- 0.01002 0.01443 0.02946 0.04238 0.04466 Eigenvalues --- 0.04668 0.05207 0.05483 0.05570 0.05592 Eigenvalues --- 0.05616 0.05643 0.05669 0.05736 0.07151 Eigenvalues --- 0.08960 0.09155 0.12734 0.14808 0.15846 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16190 0.16264 Eigenvalues --- 0.16317 0.18884 0.22119 0.23308 0.25938 Eigenvalues --- 0.28104 0.28846 0.29213 0.31207 0.33322 Eigenvalues --- 0.33982 0.34059 0.34097 0.34148 0.34157 Eigenvalues --- 0.34190 0.34221 0.34270 0.34320 0.34514 Eigenvalues --- 0.35304 0.36598 0.43381 0.48614 0.50608 RFO step: Lambda=-5.77783130D-03 EMin= 2.24380023D-03 Quartic linear search produced a step of -0.47666. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.07696236 RMS(Int)= 0.01253421 Iteration 2 RMS(Cart)= 0.02083240 RMS(Int)= 0.00126810 Iteration 3 RMS(Cart)= 0.00124808 RMS(Int)= 0.00001474 Iteration 4 RMS(Cart)= 0.00000373 RMS(Int)= 0.00001456 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05876 0.00004 0.00525 -0.01756 -0.01231 2.04646 R2 2.05963 0.00002 0.00521 -0.01746 -0.01225 2.04738 R3 2.05685 -0.00003 0.00518 -0.01740 -0.01222 2.04462 R4 2.88359 0.00082 0.01153 -0.03750 -0.02596 2.85762 R5 2.89871 0.00287 0.01240 -0.03755 -0.02515 2.87356 R6 2.87238 0.00217 0.01133 -0.03509 -0.02376 2.84863 R7 2.70544 0.00515 0.01293 -0.03831 -0.02538 2.68006 R8 2.06285 -0.00010 0.00525 -0.01770 -0.01246 2.05039 R9 2.06110 0.00002 0.00461 -0.01542 -0.01081 2.05029 R10 2.95536 0.00090 0.01504 -0.04886 -0.03382 2.92154 R11 2.07613 0.00026 0.00462 -0.01520 -0.01057 2.06556 R12 2.87299 0.00094 0.01044 -0.03371 -0.02327 2.84973 R13 2.58098 -0.00190 0.00828 -0.02934 -0.02105 2.55993 R14 2.06055 -0.00003 0.00570 -0.01916 -0.01346 2.04709 R15 2.05994 0.00000 0.00521 -0.01747 -0.01226 2.04768 R16 2.05788 -0.00003 0.00550 -0.01848 -0.01298 2.04490 R17 2.06095 -0.00004 0.00526 -0.01770 -0.01243 2.04852 R18 2.05431 -0.00048 0.00467 -0.01619 -0.01152 2.04279 R19 2.05760 -0.00007 0.00520 -0.01751 -0.01231 2.04528 R20 2.70026 -0.00158 0.02181 -0.07482 -0.05301 2.64725 R21 1.83793 0.00027 0.01024 -0.03424 -0.02400 1.81393 A1 1.89742 -0.00026 -0.00147 0.00439 0.00292 1.90033 A2 1.89657 -0.00012 -0.00212 0.00645 0.00433 1.90090 A3 1.92750 0.00002 0.00205 -0.00680 -0.00476 1.92274 A4 1.89945 -0.00026 -0.00153 0.00458 0.00305 1.90249 A5 1.92342 0.00053 0.00216 -0.00578 -0.00362 1.91980 A6 1.91894 0.00007 0.00076 -0.00243 -0.00168 1.91727 A7 1.88358 -0.00001 -0.00125 -0.00062 -0.00193 1.88165 A8 1.92958 0.00015 -0.00104 -0.00191 -0.00300 1.92658 A9 1.78248 -0.00216 -0.00419 0.00525 0.00107 1.78355 A10 1.96611 -0.00159 0.00403 -0.01521 -0.01121 1.95490 A11 1.95125 0.00227 0.00079 0.00905 0.00988 1.96113 A12 1.94141 0.00127 0.00069 0.00523 0.00598 1.94739 A13 1.89116 0.00049 0.00209 -0.00675 -0.00470 1.88646 A14 1.91341 -0.00168 -0.00137 0.00283 0.00145 1.91486 A15 2.06449 0.00210 0.00366 -0.00791 -0.00428 2.06021 A16 1.87697 0.00016 -0.00170 0.00351 0.00182 1.87879 A17 1.83315 -0.00221 -0.00130 -0.00332 -0.00464 1.82850 A18 1.87573 0.00101 -0.00183 0.01231 0.01049 1.88622 A19 1.86633 0.00000 -0.00090 0.00199 0.00108 1.86741 A20 1.93335 0.00069 0.00261 -0.00631 -0.00370 1.92965 A21 1.84114 -0.00072 0.00037 -0.00085 -0.00047 1.84067 A22 1.94470 -0.00071 -0.00169 0.00282 0.00113 1.94582 A23 1.91318 -0.00047 -0.00055 -0.00173 -0.00228 1.91090 A24 1.96011 0.00117 0.00022 0.00377 0.00400 1.96410 A25 1.92716 0.00011 0.00161 -0.00508 -0.00348 1.92368 A26 1.92784 -0.00021 0.00251 -0.00885 -0.00635 1.92148 A27 1.92078 0.00042 0.00003 0.00091 0.00095 1.92173 A28 1.90145 -0.00003 -0.00078 0.00241 0.00162 1.90307 A29 1.89239 -0.00021 -0.00152 0.00465 0.00314 1.89552 A30 1.89348 -0.00009 -0.00202 0.00642 0.00441 1.89788 A31 1.91625 -0.00013 0.00208 -0.00727 -0.00520 1.91105 A32 1.95310 0.00113 0.00271 -0.00610 -0.00339 1.94971 A33 1.91168 0.00023 0.00088 -0.00254 -0.00167 1.91002 A34 1.90101 -0.00047 -0.00160 0.00446 0.00286 1.90387 A35 1.89766 -0.00018 -0.00208 0.00597 0.00389 1.90155 A36 1.88309 -0.00063 -0.00224 0.00610 0.00386 1.88696 A37 1.92257 0.02022 0.00814 0.00362 0.01176 1.93433 A38 1.74385 0.00551 0.00319 0.00237 0.00556 1.74941 D1 1.09296 0.00119 -0.00050 0.00895 0.00845 1.10141 D2 -3.03282 -0.00070 0.00301 -0.01160 -0.00858 -3.04140 D3 -0.96564 -0.00034 0.00110 -0.00353 -0.00243 -0.96807 D4 -1.00372 0.00116 -0.00140 0.01158 0.01018 -0.99354 D5 1.15369 -0.00073 0.00212 -0.00897 -0.00686 1.14683 D6 -3.06232 -0.00037 0.00021 -0.00091 -0.00071 -3.06303 D7 -3.09747 0.00110 -0.00135 0.01110 0.00975 -3.08772 D8 -0.94006 -0.00078 0.00216 -0.00945 -0.00729 -0.94735 D9 1.12711 -0.00042 0.00025 -0.00139 -0.00114 1.12598 D10 1.19451 -0.00102 -0.00399 -0.06299 -0.06697 1.12753 D11 -0.84923 -0.00056 -0.00238 -0.06491 -0.06728 -0.91651 D12 -3.00710 -0.00212 -0.00151 -0.07819 -0.07969 -3.08679 D13 -0.94060 -0.00018 -0.00441 -0.05031 -0.05475 -0.99535 D14 -2.98434 0.00029 -0.00280 -0.05223 -0.05506 -3.03940 D15 1.14097 -0.00128 -0.00193 -0.06552 -0.06746 1.07351 D16 3.14126 -0.00245 -0.00926 -0.05251 -0.06176 3.07950 D17 1.09752 -0.00199 -0.00765 -0.05443 -0.06207 1.03545 D18 -1.06035 -0.00355 -0.00678 -0.06771 -0.07447 -1.13482 D19 -1.04833 -0.00013 -0.00235 0.01048 0.00811 -1.04022 D20 3.12173 -0.00020 -0.00358 0.01388 0.01028 3.13201 D21 1.03425 -0.00029 -0.00309 0.01181 0.00870 1.04295 D22 1.06066 -0.00112 -0.00193 -0.00210 -0.00400 1.05666 D23 -1.05246 -0.00119 -0.00315 0.00130 -0.00183 -1.05430 D24 -3.13995 -0.00128 -0.00267 -0.00077 -0.00341 3.13983 D25 -3.01592 0.00169 0.00294 0.00222 0.00515 -3.01077 D26 1.15415 0.00162 0.00171 0.00562 0.00732 1.16147 D27 -0.93334 0.00153 0.00220 0.00355 0.00574 -0.92760 D28 -2.88231 -0.00237 -0.00732 -0.03744 -0.04475 -2.92707 D29 1.39121 -0.00214 -0.00395 -0.04342 -0.04735 1.34386 D30 -0.82356 -0.00282 -0.01053 -0.03439 -0.04496 -0.86851 D31 -0.65571 -0.00069 -0.01718 -0.00254 -0.01973 -0.67544 D32 -2.77785 -0.00022 -0.01608 -0.00351 -0.01960 -2.79745 D33 1.38023 -0.00158 -0.01805 -0.00400 -0.02206 1.35817 D34 1.45585 -0.00046 -0.01315 -0.01897 -0.03211 1.42374 D35 -0.66628 0.00001 -0.01205 -0.01995 -0.03198 -0.69827 D36 -2.79140 -0.00135 -0.01402 -0.02044 -0.03444 -2.82584 D37 -2.83221 -0.00087 -0.01647 -0.01116 -0.02763 -2.85984 D38 1.32884 -0.00040 -0.01537 -0.01214 -0.02751 1.30133 D39 -0.79627 -0.00176 -0.01733 -0.01263 -0.02997 -0.82624 D40 1.15669 -0.00015 -0.00064 -0.00037 -0.00100 1.15569 D41 -0.94766 -0.00005 -0.00238 0.00571 0.00333 -0.94433 D42 -3.03797 -0.00007 -0.00148 0.00277 0.00129 -3.03668 D43 -0.91869 -0.00013 -0.00011 -0.00056 -0.00066 -0.91935 D44 -3.02304 -0.00004 -0.00185 0.00553 0.00367 -3.01937 D45 1.16984 -0.00005 -0.00096 0.00259 0.00163 1.17147 D46 -3.07279 0.00015 0.00170 -0.00319 -0.00149 -3.07428 D47 1.10604 0.00025 -0.00004 0.00289 0.00284 1.10888 D48 -0.98427 0.00023 0.00086 -0.00005 0.00080 -0.98346 D49 -1.38652 -0.01265 -0.08355 -0.23197 -0.31553 -1.70205 Item Value Threshold Converged? Maximum Force 0.020215 0.000450 NO RMS Force 0.002646 0.000300 NO Maximum Displacement 0.546811 0.001800 NO RMS Displacement 0.089910 0.001200 NO Predicted change in Energy=-3.908154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.850433 -1.133973 -1.852700 2 6 0 1.988701 -1.264497 -0.786586 3 1 0 1.809334 -2.302762 -0.534302 4 1 0 3.009252 -1.011201 -0.531693 5 6 0 1.032980 -0.374535 -0.024167 6 6 0 -0.382556 -0.819543 -0.356623 7 1 0 -0.516289 -1.827691 0.021556 8 1 0 -0.512573 -0.852185 -1.433274 9 6 0 -1.557581 -0.014236 0.244162 10 1 0 -1.270345 0.258095 1.263025 11 6 0 -2.823989 -0.832788 0.227380 12 1 0 -2.730951 -1.680160 0.895801 13 1 0 -3.020854 -1.193457 -0.775275 14 1 0 -3.661703 -0.228689 0.550285 15 6 0 1.315048 -0.446521 1.454885 16 1 0 1.201752 -1.469418 1.795420 17 1 0 0.649096 0.190066 2.020417 18 1 0 2.330601 -0.123556 1.643984 19 8 0 1.333214 0.907691 -0.550583 20 8 0 0.745256 1.914911 0.225457 21 1 0 -0.047823 2.084710 -0.287946 22 8 0 -1.652788 1.105042 -0.512967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082938 0.000000 3 H 1.762365 1.083427 0.000000 4 H 1.761532 1.081968 1.762935 0.000000 5 C 2.142080 1.512189 2.140332 2.137424 0.000000 6 C 2.706169 2.450655 2.652525 3.401727 1.520625 7 H 3.097653 2.691702 2.437867 3.660900 2.124615 8 H 2.416427 2.616215 2.881593 3.638872 2.145335 9 C 4.155142 3.898937 4.144813 4.738339 2.629224 10 H 4.624376 4.140117 4.390079 4.811142 2.713373 11 C 5.125199 4.937254 4.920230 5.885127 3.892233 12 H 5.370443 5.027755 4.800731 5.952746 4.088786 13 H 4.989370 5.010071 4.961788 6.037775 4.203375 14 H 6.080914 5.898066 5.950660 6.803282 4.731946 15 C 3.420431 2.479332 2.765288 2.671271 1.507429 16 H 3.720496 2.707034 2.547787 2.982025 2.130293 17 H 4.265833 3.433593 3.753256 3.677859 2.155566 18 H 3.671281 2.706716 3.124995 2.445824 2.128272 19 O 2.476170 2.281176 3.245607 2.547864 1.418224 20 O 3.851734 3.560762 4.415684 3.776386 2.320919 21 H 4.051142 3.951361 4.770706 4.357727 2.699185 22 O 4.368138 4.353162 4.857970 5.119908 3.105064 6 7 8 9 10 6 C 0.000000 7 H 1.085020 0.000000 8 H 1.084964 1.751616 0.000000 9 C 1.546010 2.102965 2.146624 0.000000 10 H 2.138395 2.541722 3.012801 1.093046 0.000000 11 C 2.510344 2.521443 2.846189 1.508011 2.162497 12 H 2.797175 2.385539 3.321346 2.139330 2.454599 13 H 2.697350 2.703708 2.615512 2.137985 3.053842 14 H 3.453172 3.567911 3.773629 2.137061 2.542351 15 C 2.510492 2.704785 3.441835 3.147176 2.686551 16 H 2.750211 2.495320 3.707338 3.483945 3.062517 17 H 2.780995 3.070002 3.789953 2.840113 2.064588 18 H 3.442099 3.693391 4.252535 4.133933 3.641098 19 O 2.442299 3.351168 2.698748 3.136601 3.238776 20 O 3.014634 3.954763 3.462708 3.004167 2.807888 21 H 2.924286 3.952485 3.186396 2.639713 2.690092 22 O 2.311268 3.190340 2.444952 1.354656 2.004428 11 12 13 14 15 11 C 0.000000 12 H 1.083274 0.000000 13 H 1.083584 1.764488 0.000000 14 H 1.082113 1.758535 1.760277 0.000000 15 C 4.334466 4.266679 4.932705 5.062984 0.000000 16 H 4.366994 4.039788 4.951265 5.171360 1.084028 17 H 4.040239 4.023335 4.816488 4.573798 1.081000 18 H 5.392547 5.348093 5.969553 6.092202 1.082318 19 O 4.573492 5.030551 4.839754 5.239510 2.419943 20 O 4.504371 5.045584 4.984676 4.911397 2.722595 21 H 4.060105 4.772282 4.452278 4.372022 3.361846 22 O 2.382227 3.302183 2.687658 2.635352 3.884307 16 17 18 19 20 16 H 0.000000 17 H 1.763502 0.000000 18 H 1.763115 1.751433 0.000000 19 O 3.342403 2.755548 2.621903 0.000000 20 O 3.758571 2.491229 2.946334 1.400866 0.000000 21 H 4.305075 3.066580 3.776994 1.833470 0.959889 22 O 4.483848 3.543146 4.693535 2.992753 2.636622 21 22 21 H 0.000000 22 O 1.893752 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 1.879772 -1.106807 -1.845911 2 6 0 1.998527 -1.254835 -0.779731 3 1 0 1.810623 -2.296214 -0.547273 4 1 0 3.015366 -1.009918 -0.502768 5 6 0 1.032886 -0.373086 -0.020275 6 6 0 -0.378243 -0.806795 -0.384845 7 1 0 -0.522643 -1.820253 -0.025238 8 1 0 -0.489202 -0.821777 -1.464017 9 6 0 -1.560606 -0.006198 0.207784 10 1 0 -1.290486 0.248698 1.235798 11 6 0 -2.829718 -0.819043 0.155479 12 1 0 -2.751920 -1.677314 0.811834 13 1 0 -3.010118 -1.162903 -0.856139 14 1 0 -3.670670 -0.216632 0.473078 15 6 0 1.288297 -0.469751 1.462210 16 1 0 1.164943 -1.497444 1.784311 17 1 0 0.614887 0.160566 2.025931 18 1 0 2.301582 -0.154107 1.674422 19 8 0 1.347474 0.916068 -0.520749 20 8 0 0.749753 1.913296 0.260720 21 1 0 -0.033389 2.094566 -0.263893 22 8 0 -1.637927 1.125360 -0.532953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3148275 1.2348075 1.0156057 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 518.8921325209 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 = 518.8772761228 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.010269 0.005342 0.004509 Ang= -1.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.011444981 A.U. after 19 cycles NFock= 19 Conv=0.70D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000218300 -0.000113425 -0.004623481 2 6 0.001474734 -0.002133787 -0.000970552 3 1 0.000240422 -0.004282889 0.000367136 4 1 0.004508918 0.000495762 0.000274283 5 6 -0.000266634 -0.001620388 -0.001288664 6 6 -0.000114853 -0.001292567 -0.000254028 7 1 -0.000448161 -0.004473837 0.000435748 8 1 -0.000814983 -0.000448634 -0.004052837 9 6 -0.000990612 0.002762331 0.000751281 10 1 0.000780386 0.001021379 0.003543874 11 6 -0.002175359 -0.000747939 0.000793395 12 1 -0.000506051 -0.004034335 0.002890800 13 1 -0.001629100 -0.001779596 -0.003884717 14 1 -0.004046057 0.001973906 0.001200789 15 6 0.001204622 0.000552633 0.003272725 16 1 -0.000138949 -0.003675536 0.002382794 17 1 -0.001252717 0.002062134 0.003170445 18 1 0.004159871 0.001039103 0.001852996 19 8 0.009195507 -0.003239305 -0.008161994 20 8 0.005428976 0.011312483 0.007697278 21 1 -0.009120263 0.001825479 0.001882656 22 8 -0.005707999 0.004797029 -0.007279927 ------------------------------------------------------------------- Cartesian Forces: Max 0.011312483 RMS 0.003599850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017018109 RMS 0.004662870 Search for a local minimum. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.97D-03 DEPred=-3.91D-03 R=-5.04D-01 Trust test=-5.04D-01 RLast= 4.04D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65757. Iteration 1 RMS(Cart)= 0.05593546 RMS(Int)= 0.00432797 Iteration 2 RMS(Cart)= 0.00529389 RMS(Int)= 0.00005113 Iteration 3 RMS(Cart)= 0.00007587 RMS(Int)= 0.00000318 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04646 0.00451 0.00809 0.00000 0.00809 2.05455 R2 2.04738 0.00415 0.00805 0.00000 0.00805 2.05544 R3 2.04462 0.00443 0.00804 0.00000 0.00804 2.05266 R4 2.85762 0.01012 0.01707 0.00000 0.01707 2.87470 R5 2.87356 0.01650 0.01654 0.00000 0.01654 2.89010 R6 2.84863 0.01122 0.01562 0.00000 0.01562 2.86425 R7 2.68006 0.00959 0.01669 0.00000 0.01669 2.69675 R8 2.05039 0.00436 0.00819 0.00000 0.00819 2.05858 R9 2.05029 0.00413 0.00711 0.00000 0.00711 2.05740 R10 2.92154 0.01215 0.02224 0.00000 0.02224 2.94377 R11 2.06556 0.00376 0.00695 0.00000 0.00695 2.07251 R12 2.84973 0.00950 0.01530 0.00000 0.01530 2.86503 R13 2.55993 0.00843 0.01384 0.00000 0.01384 2.57377 R14 2.04709 0.00490 0.00885 0.00000 0.00885 2.05594 R15 2.04768 0.00448 0.00806 0.00000 0.00806 2.05574 R16 2.04490 0.00459 0.00853 0.00000 0.00853 2.05343 R17 2.04852 0.00423 0.00818 0.00000 0.00818 2.05669 R18 2.04279 0.00365 0.00758 0.00000 0.00758 2.05037 R19 2.04528 0.00454 0.00810 0.00000 0.00810 2.05338 R20 2.64725 0.01630 0.03486 0.00000 0.03486 2.68211 R21 1.81393 0.00685 0.01578 0.00000 0.01578 1.82971 A1 1.90033 -0.00107 -0.00192 0.00000 -0.00192 1.89842 A2 1.90090 -0.00110 -0.00285 0.00000 -0.00285 1.89805 A3 1.92274 0.00103 0.00313 0.00000 0.00313 1.92587 A4 1.90249 -0.00105 -0.00200 0.00000 -0.00200 1.90049 A5 1.91980 0.00125 0.00238 0.00000 0.00238 1.92218 A6 1.91727 0.00088 0.00110 0.00000 0.00110 1.91837 A7 1.88165 -0.00430 0.00127 0.00000 0.00128 1.88293 A8 1.92658 0.00031 0.00198 0.00000 0.00199 1.92857 A9 1.78355 0.00103 -0.00071 0.00000 -0.00071 1.78284 A10 1.95490 0.00328 0.00737 0.00000 0.00738 1.96228 A11 1.96113 0.00298 -0.00650 0.00000 -0.00650 1.95463 A12 1.94739 -0.00364 -0.00393 0.00000 -0.00394 1.94345 A13 1.88646 -0.00656 0.00309 0.00000 0.00310 1.88956 A14 1.91486 -0.00286 -0.00095 0.00000 -0.00095 1.91391 A15 2.06021 0.01702 0.00281 0.00000 0.00282 2.06303 A16 1.87879 0.00191 -0.00120 0.00000 -0.00120 1.87759 A17 1.82850 -0.00261 0.00305 0.00000 0.00306 1.83157 A18 1.88622 -0.00772 -0.00690 0.00000 -0.00690 1.87932 A19 1.86741 0.00007 -0.00071 0.00000 -0.00071 1.86670 A20 1.92965 0.00063 0.00243 0.00000 0.00243 1.93208 A21 1.84067 0.00208 0.00031 0.00000 0.00031 1.84098 A22 1.94582 -0.00080 -0.00074 0.00000 -0.00074 1.94508 A23 1.91090 0.00178 0.00150 0.00000 0.00150 1.91240 A24 1.96410 -0.00342 -0.00263 0.00000 -0.00263 1.96148 A25 1.92368 0.00103 0.00229 0.00000 0.00229 1.92597 A26 1.92148 0.00091 0.00418 0.00000 0.00418 1.92566 A27 1.92173 0.00068 -0.00062 0.00000 -0.00062 1.92111 A28 1.90307 -0.00088 -0.00107 0.00000 -0.00106 1.90201 A29 1.89552 -0.00090 -0.00206 0.00000 -0.00206 1.89346 A30 1.89788 -0.00091 -0.00290 0.00000 -0.00290 1.89499 A31 1.91105 0.00109 0.00342 0.00000 0.00342 1.91448 A32 1.94971 0.00176 0.00223 0.00000 0.00223 1.95194 A33 1.91002 0.00091 0.00110 0.00000 0.00110 1.91111 A34 1.90387 -0.00126 -0.00188 0.00000 -0.00188 1.90199 A35 1.90155 -0.00116 -0.00256 0.00000 -0.00256 1.89899 A36 1.88696 -0.00144 -0.00254 0.00000 -0.00254 1.88442 A37 1.93433 0.00240 -0.00773 0.00000 -0.00773 1.92659 A38 1.74941 0.00915 -0.00366 0.00000 -0.00366 1.74575 D1 1.10141 0.00023 -0.00556 0.00000 -0.00556 1.09585 D2 -3.04140 0.00169 0.00565 0.00000 0.00565 -3.03576 D3 -0.96807 -0.00183 0.00160 0.00000 0.00160 -0.96648 D4 -0.99354 0.00010 -0.00669 0.00000 -0.00669 -1.00023 D5 1.14683 0.00156 0.00451 0.00000 0.00451 1.15134 D6 -3.06303 -0.00195 0.00046 0.00000 0.00046 -3.06256 D7 -3.08772 0.00007 -0.00641 0.00000 -0.00641 -3.09413 D8 -0.94735 0.00153 0.00479 0.00000 0.00479 -0.94256 D9 1.12598 -0.00199 0.00075 0.00000 0.00075 1.12672 D10 1.12753 -0.00064 0.04404 0.00000 0.04404 1.17157 D11 -0.91651 0.00238 0.04424 0.00000 0.04424 -0.87227 D12 -3.08679 0.00204 0.05240 0.00000 0.05240 -3.03440 D13 -0.99535 -0.00019 0.03600 0.00000 0.03601 -0.95934 D14 -3.03940 0.00283 0.03621 0.00000 0.03621 -3.00319 D15 1.07351 0.00249 0.04436 0.00000 0.04437 1.11788 D16 3.07950 -0.00035 0.04061 0.00000 0.04061 3.12011 D17 1.03545 0.00268 0.04081 0.00000 0.04081 1.07627 D18 -1.13482 0.00234 0.04897 0.00000 0.04897 -1.08586 D19 -1.04022 0.00085 -0.00533 0.00000 -0.00533 -1.04555 D20 3.13201 0.00055 -0.00676 0.00000 -0.00676 3.12526 D21 1.04295 0.00064 -0.00572 0.00000 -0.00572 1.03723 D22 1.05666 -0.00221 0.00263 0.00000 0.00263 1.05928 D23 -1.05430 -0.00250 0.00121 0.00000 0.00120 -1.05309 D24 3.13983 -0.00241 0.00224 0.00000 0.00224 -3.14112 D25 -3.01077 0.00149 -0.00339 0.00000 -0.00339 -3.01415 D26 1.16147 0.00120 -0.00481 0.00000 -0.00481 1.15665 D27 -0.92760 0.00128 -0.00378 0.00000 -0.00378 -0.93137 D28 -2.92707 0.00529 0.02943 0.00000 0.02943 -2.89764 D29 1.34386 0.00843 0.03113 0.00000 0.03113 1.37499 D30 -0.86851 0.00457 0.02956 0.00000 0.02957 -0.83895 D31 -0.67544 0.00140 0.01297 0.00000 0.01297 -0.66247 D32 -2.79745 0.00197 0.01289 0.00000 0.01289 -2.78456 D33 1.35817 0.00446 0.01451 0.00000 0.01451 1.37268 D34 1.42374 0.00141 0.02111 0.00000 0.02111 1.44485 D35 -0.69827 0.00197 0.02103 0.00000 0.02103 -0.67724 D36 -2.82584 0.00447 0.02265 0.00000 0.02264 -2.80319 D37 -2.85984 -0.00105 0.01817 0.00000 0.01817 -2.84167 D38 1.30133 -0.00048 0.01809 0.00000 0.01809 1.31942 D39 -0.82624 0.00201 0.01971 0.00000 0.01971 -0.80653 D40 1.15569 -0.00021 0.00066 0.00000 0.00066 1.15635 D41 -0.94433 -0.00037 -0.00219 0.00000 -0.00219 -0.94652 D42 -3.03668 -0.00024 -0.00085 0.00000 -0.00085 -3.03753 D43 -0.91935 -0.00019 0.00044 0.00000 0.00043 -0.91891 D44 -3.01937 -0.00035 -0.00241 0.00000 -0.00241 -3.02178 D45 1.17147 -0.00022 -0.00107 0.00000 -0.00107 1.17039 D46 -3.07428 0.00063 0.00098 0.00000 0.00098 -3.07330 D47 1.10888 0.00048 -0.00187 0.00000 -0.00187 1.10701 D48 -0.98346 0.00060 -0.00053 0.00000 -0.00053 -0.98399 D49 -1.70205 0.00750 0.20748 0.00000 0.20748 -1.49457 Item Value Threshold Converged? Maximum Force 0.017018 0.000450 NO RMS Force 0.004663 0.000300 NO Maximum Displacement 0.348262 0.001800 NO RMS Displacement 0.058865 0.001200 NO Predicted change in Energy=-4.914866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.859023 -1.130842 -1.873636 2 6 0 2.005116 -1.262718 -0.804377 3 1 0 1.839006 -2.308260 -0.554743 4 1 0 3.029809 -1.000613 -0.557031 5 6 0 1.041965 -0.379157 -0.026056 6 6 0 -0.381282 -0.831447 -0.355890 7 1 0 -0.526132 -1.829807 0.055189 8 1 0 -0.502966 -0.899618 -1.435646 9 6 0 -1.568620 0.008702 0.201830 10 1 0 -1.284648 0.333696 1.210070 11 6 0 -2.843000 -0.812340 0.222467 12 1 0 -2.755945 -1.628128 0.937003 13 1 0 -3.042330 -1.225722 -0.763841 14 1 0 -3.683957 -0.188374 0.512675 15 6 0 1.340962 -0.446951 1.458308 16 1 0 1.238456 -1.472977 1.806560 17 1 0 0.676019 0.188934 2.033414 18 1 0 2.360169 -0.116099 1.638468 19 8 0 1.327493 0.915131 -0.555004 20 8 0 0.757978 1.921984 0.267399 21 1 0 -0.135652 1.957165 -0.103653 22 8 0 -1.663248 1.092742 -0.617255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087221 0.000000 3 H 1.768104 1.087689 0.000000 4 H 1.766678 1.086221 1.768604 0.000000 5 C 2.155497 1.521224 2.153189 2.149341 0.000000 6 C 2.722528 2.466178 2.673986 3.421202 1.529375 7 H 3.146090 2.732702 2.488938 3.702309 2.137736 8 H 2.413357 2.611669 2.871427 3.641794 2.155141 9 C 4.165916 3.924354 4.189586 4.768662 2.649060 10 H 4.640774 4.174815 4.455526 4.849491 2.729340 11 C 5.157917 4.976090 4.976245 5.927305 3.916933 12 H 5.426317 5.082679 4.878674 6.008399 4.112363 13 H 5.026321 5.047744 5.004303 6.079829 4.235854 14 H 6.107974 5.937541 6.011357 6.846799 4.760353 15 C 3.440632 2.495260 2.786556 2.687069 1.515696 16 H 3.747800 2.729280 2.575677 3.003105 2.143254 17 H 4.290262 3.453527 3.779824 3.696722 2.167501 18 H 3.689949 2.721817 3.144417 2.459878 2.139510 19 O 2.491449 2.294424 3.263724 2.562803 1.427057 20 O 3.887940 3.584185 4.442916 3.792423 2.337095 21 H 4.080117 3.929574 4.721929 4.355933 2.617480 22 O 4.350771 4.363496 4.882264 5.139119 3.135949 6 7 8 9 10 6 C 0.000000 7 H 1.089354 0.000000 8 H 1.088727 1.757378 0.000000 9 C 1.557778 2.118585 2.154528 0.000000 10 H 2.150781 2.567069 3.021903 1.096726 0.000000 11 C 2.528817 2.535961 2.869271 1.516107 2.171915 12 H 2.818740 2.406312 3.352029 2.151611 2.467393 13 H 2.720855 2.714218 2.646892 2.151312 3.068803 14 H 3.474997 3.588238 3.797437 2.147117 2.552567 15 C 2.530865 2.714235 3.461206 3.201878 2.750429 16 H 2.776924 2.511653 3.724673 3.556713 3.160051 17 H 2.804967 3.071459 3.822215 2.902686 2.131448 18 H 3.464786 3.711375 4.273362 4.185079 3.697369 19 O 2.451549 3.367929 2.723861 3.127600 3.205750 20 O 3.044303 3.971134 3.528707 3.012972 2.753835 21 H 2.810750 3.810363 3.173379 2.437873 2.383635 22 O 2.326854 3.207258 2.446531 1.361982 2.014598 11 12 13 14 15 11 C 0.000000 12 H 1.087957 0.000000 13 H 1.087851 1.771106 0.000000 14 H 1.086629 1.764696 1.765579 0.000000 15 C 4.377939 4.295530 4.975708 5.119657 0.000000 16 H 4.427649 4.090897 4.999322 5.249237 1.088355 17 H 4.082349 4.035122 4.863333 4.632969 1.085009 18 H 5.437167 5.380791 6.015758 6.148503 1.086603 19 O 4.580571 5.036736 4.870546 5.241402 2.430818 20 O 4.521679 5.039773 5.041214 4.923876 2.714772 21 H 3.886675 4.561055 4.360664 4.192096 3.224886 22 O 2.392965 3.318559 2.701597 2.645990 3.962813 16 17 18 19 20 16 H 0.000000 17 H 1.769109 0.000000 18 H 1.768506 1.756527 0.000000 19 O 3.359758 2.766168 2.634611 0.000000 20 O 3.758409 2.475679 2.932683 1.419312 0.000000 21 H 4.159684 2.890071 3.682735 1.852120 0.968242 22 O 4.569210 3.648984 4.768382 2.996657 2.707875 21 22 21 H 0.000000 22 O 1.828815 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 1.871157 -1.112935 -1.868006 2 6 0 2.012609 -1.249459 -0.798706 3 1 0 1.848640 -2.296701 -0.554847 4 1 0 3.035284 -0.985312 -0.545254 5 6 0 1.042988 -0.372668 -0.020763 6 6 0 -0.377241 -0.827859 -0.359498 7 1 0 -0.520863 -1.828625 0.046128 8 1 0 -0.493599 -0.891252 -1.440131 9 6 0 -1.569863 0.005869 0.196579 10 1 0 -1.291697 0.326933 1.207692 11 6 0 -2.841714 -0.819274 0.207257 12 1 0 -2.755451 -1.638190 0.918303 13 1 0 -3.035064 -1.228564 -0.781944 14 1 0 -3.686011 -0.199356 0.496441 15 6 0 1.335174 -0.446614 1.464664 16 1 0 1.234279 -1.474610 1.807533 17 1 0 0.665504 0.184417 2.039631 18 1 0 2.352463 -0.113416 1.651232 19 8 0 1.326905 0.925026 -0.542177 20 8 0 0.750314 1.926137 0.282302 21 1 0 -0.141658 1.960276 -0.092814 22 8 0 -1.664056 1.093507 -0.617771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2933571 1.2121699 1.0063308 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 515.8908104276 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 = 515.8759218395 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "24-mha-r16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003792 0.001834 0.001203 Ang= -0.50 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.006489 -0.003515 -0.003313 Ang= 0.93 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) = -462.014395012 A.U. after 16 cycles NFock= 16 Conv=0.99D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000128387 -0.000063832 -0.001607630 2 6 0.000301494 -0.001405006 -0.000012823 3 1 0.000276121 -0.001547582 -0.000063769 4 1 0.001518987 0.000116065 0.000031929 5 6 0.002105032 0.000103047 -0.002184270 6 6 -0.000297123 -0.001019949 0.000091856 7 1 -0.000201650 -0.001548448 -0.000083108 8 1 -0.000252135 -0.000290478 -0.001375925 9 6 -0.001882406 0.000096124 -0.000702864 10 1 0.000153676 0.000324700 0.001412721 11 6 -0.001158602 -0.000154013 0.000753252 12 1 -0.000250239 -0.001302146 0.000993628 13 1 -0.000511780 -0.000699515 -0.001269099 14 1 -0.001475143 0.000532958 0.000341727 15 6 0.000337039 -0.000527325 0.001833211 16 1 0.000086593 -0.001221491 0.000855980 17 1 -0.000028799 0.000352283 0.001344537 18 1 0.001300362 0.000421696 0.000819815 19 8 0.001466498 0.000605150 0.000516442 20 8 0.002550227 0.001629616 -0.000036291 21 1 -0.003934090 0.003973740 -0.000770122 22 8 -0.000232449 0.001624406 -0.000889196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003973740 RMS 0.001217543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011682363 RMS 0.002061024 Search for a local minimum. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00254 0.00270 0.00335 0.00344 Eigenvalues --- 0.00997 0.02927 0.03921 0.04467 0.04645 Eigenvalues --- 0.04976 0.05302 0.05499 0.05590 0.05617 Eigenvalues --- 0.05627 0.05672 0.05743 0.06420 0.07122 Eigenvalues --- 0.08984 0.09139 0.13135 0.15452 0.15805 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16156 0.16251 Eigenvalues --- 0.17072 0.21525 0.23302 0.25593 0.27954 Eigenvalues --- 0.28825 0.29189 0.30533 0.31256 0.33317 Eigenvalues --- 0.33982 0.34059 0.34096 0.34148 0.34160 Eigenvalues --- 0.34189 0.34221 0.34270 0.34320 0.34513 Eigenvalues --- 0.35471 0.36789 0.42189 0.49510 0.51189 RFO step: Lambda=-1.71500798D-03 EMin= 2.29090196D-03 Quartic linear search produced a step of 0.01958. Iteration 1 RMS(Cart)= 0.06774899 RMS(Int)= 0.00273442 Iteration 2 RMS(Cart)= 0.00300795 RMS(Int)= 0.00002463 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00002447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05455 0.00156 -0.00008 0.00191 0.00182 2.05637 R2 2.05544 0.00143 -0.00008 0.00162 0.00153 2.05697 R3 2.05266 0.00147 -0.00008 0.00174 0.00166 2.05432 R4 2.87470 0.00394 -0.00017 0.00702 0.00685 2.88155 R5 2.89010 0.00656 -0.00017 0.01454 0.01437 2.90447 R6 2.86425 0.00513 -0.00016 0.00974 0.00958 2.87383 R7 2.69675 0.00576 -0.00017 0.00641 0.00624 2.70298 R8 2.05858 0.00141 -0.00008 0.00164 0.00156 2.06014 R9 2.05740 0.00141 -0.00007 0.00180 0.00173 2.05912 R10 2.94377 0.00454 -0.00023 0.00932 0.00910 2.95287 R11 2.07251 0.00143 -0.00007 0.00185 0.00178 2.07429 R12 2.86503 0.00375 -0.00016 0.00661 0.00646 2.87149 R13 2.57377 0.00184 -0.00014 0.00052 0.00038 2.57415 R14 2.05594 0.00161 -0.00009 0.00194 0.00185 2.05779 R15 2.05574 0.00151 -0.00008 0.00184 0.00176 2.05750 R16 2.05343 0.00154 -0.00009 0.00180 0.00171 2.05514 R17 2.05669 0.00142 -0.00008 0.00160 0.00151 2.05821 R18 2.05037 0.00094 -0.00008 0.00077 0.00069 2.05106 R19 2.05338 0.00148 -0.00008 0.00179 0.00170 2.05509 R20 2.68211 0.00406 -0.00036 0.00186 0.00151 2.68362 R21 1.82971 0.00407 -0.00016 0.00243 0.00227 1.83198 A1 1.89842 -0.00054 0.00002 -0.00169 -0.00167 1.89675 A2 1.89805 -0.00045 0.00003 -0.00211 -0.00208 1.89597 A3 1.92587 0.00037 -0.00003 0.00105 0.00102 1.92689 A4 1.90049 -0.00053 0.00002 -0.00178 -0.00176 1.89873 A5 1.92218 0.00079 -0.00002 0.00322 0.00320 1.92538 A6 1.91837 0.00032 -0.00001 0.00117 0.00116 1.91953 A7 1.88293 -0.00103 -0.00001 -0.01047 -0.01046 1.87247 A8 1.92857 -0.00015 -0.00002 -0.00800 -0.00804 1.92053 A9 1.78284 -0.00049 0.00001 -0.00410 -0.00404 1.77881 A10 1.96228 0.00031 -0.00008 0.00322 0.00300 1.96528 A11 1.95463 0.00140 0.00007 0.01536 0.01539 1.97002 A12 1.94345 -0.00016 0.00004 0.00238 0.00231 1.94576 A13 1.88956 -0.00128 -0.00003 -0.00700 -0.00704 1.88252 A14 1.91391 -0.00140 0.00001 -0.00210 -0.00214 1.91176 A15 2.06303 0.00493 -0.00003 0.02036 0.02031 2.08334 A16 1.87759 0.00044 0.00001 -0.00645 -0.00648 1.87111 A17 1.83157 -0.00147 -0.00003 -0.00312 -0.00313 1.82843 A18 1.87932 -0.00148 0.00007 -0.00391 -0.00389 1.87543 A19 1.86670 -0.00025 0.00001 -0.00024 -0.00023 1.86646 A20 1.93208 0.00105 -0.00002 0.00271 0.00268 1.93477 A21 1.84098 -0.00016 0.00000 0.00211 0.00211 1.84309 A22 1.94508 -0.00058 0.00001 -0.00395 -0.00394 1.94114 A23 1.91240 0.00013 -0.00002 0.00092 0.00090 1.91330 A24 1.96148 -0.00017 0.00003 -0.00115 -0.00113 1.96034 A25 1.92597 0.00041 -0.00002 0.00156 0.00154 1.92751 A26 1.92566 0.00021 -0.00004 0.00026 0.00022 1.92588 A27 1.92111 0.00051 0.00001 0.00231 0.00231 1.92342 A28 1.90201 -0.00034 0.00001 -0.00145 -0.00144 1.90057 A29 1.89346 -0.00044 0.00002 -0.00143 -0.00142 1.89204 A30 1.89499 -0.00039 0.00003 -0.00136 -0.00133 1.89365 A31 1.91448 0.00030 -0.00003 0.00093 0.00089 1.91537 A32 1.95194 0.00127 -0.00002 0.00523 0.00520 1.95715 A33 1.91111 0.00046 -0.00001 0.00148 0.00147 1.91258 A34 1.90199 -0.00071 0.00002 -0.00197 -0.00196 1.90003 A35 1.89899 -0.00052 0.00003 -0.00268 -0.00265 1.89634 A36 1.88442 -0.00088 0.00003 -0.00327 -0.00325 1.88117 A37 1.92659 0.01168 0.00008 0.02710 0.02717 1.95377 A38 1.74575 0.00603 0.00004 0.02652 0.02656 1.77231 D1 1.09585 0.00049 0.00006 0.00357 0.00361 1.09947 D2 -3.03576 0.00009 -0.00006 -0.00439 -0.00443 -3.04019 D3 -0.96648 -0.00043 -0.00002 -0.00746 -0.00749 -0.97396 D4 -1.00023 0.00042 0.00007 0.00293 0.00298 -0.99725 D5 1.15134 0.00002 -0.00005 -0.00503 -0.00506 1.14628 D6 -3.06256 -0.00050 0.00000 -0.00810 -0.00811 -3.07068 D7 -3.09413 0.00037 0.00007 0.00236 0.00241 -3.09172 D8 -0.94256 -0.00002 -0.00005 -0.00560 -0.00563 -0.94818 D9 1.12672 -0.00055 -0.00001 -0.00867 -0.00868 1.11804 D10 1.17157 -0.00073 -0.00045 0.01152 0.01110 1.18267 D11 -0.87227 0.00025 -0.00045 0.02440 0.02396 -0.84831 D12 -3.03440 -0.00037 -0.00053 0.01557 0.01503 -3.01936 D13 -0.95934 -0.00002 -0.00037 0.02673 0.02641 -0.93293 D14 -3.00319 0.00095 -0.00037 0.03961 0.03928 -2.96391 D15 1.11788 0.00034 -0.00045 0.03078 0.03035 1.14822 D16 3.12011 -0.00118 -0.00041 0.00853 0.00808 3.12820 D17 1.07627 -0.00021 -0.00042 0.02141 0.02095 1.09721 D18 -1.08586 -0.00082 -0.00050 0.01258 0.01201 -1.07384 D19 -1.04555 0.00026 0.00005 0.00376 0.00383 -1.04172 D20 3.12526 0.00011 0.00007 0.00217 0.00225 3.12751 D21 1.03723 0.00009 0.00006 0.00195 0.00202 1.03925 D22 1.05928 -0.00095 -0.00003 -0.01303 -0.01305 1.04623 D23 -1.05309 -0.00110 -0.00001 -0.01462 -0.01463 -1.06772 D24 -3.14112 -0.00112 -0.00002 -0.01484 -0.01486 3.12721 D25 -3.01415 0.00104 0.00003 0.01205 0.01207 -3.00209 D26 1.15665 0.00089 0.00005 0.01046 0.01049 1.16715 D27 -0.93137 0.00087 0.00004 0.01024 0.01026 -0.92111 D28 -2.89764 0.00013 -0.00030 0.05550 0.05519 -2.84244 D29 1.37499 0.00099 -0.00032 0.06332 0.06303 1.43801 D30 -0.83895 -0.00039 -0.00030 0.04497 0.04464 -0.79431 D31 -0.66247 0.00008 -0.00013 0.06479 0.06466 -0.59781 D32 -2.78456 0.00033 -0.00013 0.06817 0.06804 -2.71652 D33 1.37268 0.00003 -0.00015 0.06674 0.06659 1.43927 D34 1.44485 0.00037 -0.00022 0.06609 0.06588 1.51073 D35 -0.67724 0.00061 -0.00021 0.06947 0.06926 -0.60798 D36 -2.80319 0.00032 -0.00023 0.06804 0.06781 -2.73538 D37 -2.84167 -0.00047 -0.00019 0.05557 0.05539 -2.78629 D38 1.31942 -0.00022 -0.00018 0.05895 0.05877 1.37819 D39 -0.80653 -0.00051 -0.00020 0.05752 0.05732 -0.74921 D40 1.15635 -0.00013 -0.00001 0.00024 0.00023 1.15658 D41 -0.94652 -0.00012 0.00002 0.00086 0.00089 -0.94563 D42 -3.03753 -0.00010 0.00001 0.00092 0.00093 -3.03660 D43 -0.91891 -0.00014 0.00000 0.00133 0.00132 -0.91759 D44 -3.02178 -0.00012 0.00002 0.00195 0.00198 -3.01980 D45 1.17039 -0.00010 0.00001 0.00200 0.00202 1.17241 D46 -3.07330 0.00026 -0.00001 0.00395 0.00394 -3.06936 D47 1.10701 0.00028 0.00002 0.00458 0.00460 1.11161 D48 -0.98399 0.00030 0.00001 0.00463 0.00463 -0.97936 D49 -1.49457 -0.00380 -0.00212 -0.13598 -0.13810 -1.63266 Item Value Threshold Converged? Maximum Force 0.011682 0.000450 NO RMS Force 0.002061 0.000300 NO Maximum Displacement 0.369616 0.001800 NO RMS Displacement 0.068373 0.001200 NO Predicted change in Energy=-9.215139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.854320 -1.113507 -1.877220 2 6 0 1.994930 -1.257453 -0.807802 3 1 0 1.819994 -2.305428 -0.571196 4 1 0 3.022755 -1.008505 -0.556043 5 6 0 1.036241 -0.369973 -0.021381 6 6 0 -0.391691 -0.820818 -0.367861 7 1 0 -0.537082 -1.818633 0.046522 8 1 0 -0.495605 -0.902672 -1.449442 9 6 0 -1.606336 0.009619 0.158171 10 1 0 -1.323622 0.400357 1.144209 11 6 0 -2.854173 -0.853062 0.245574 12 1 0 -2.731701 -1.622953 1.005868 13 1 0 -3.051338 -1.331664 -0.712292 14 1 0 -3.714755 -0.243027 0.510117 15 6 0 1.335756 -0.469363 1.466284 16 1 0 1.223582 -1.501329 1.796020 17 1 0 0.680431 0.161453 2.058445 18 1 0 2.359355 -0.153596 1.653908 19 8 0 1.348825 0.928639 -0.533065 20 8 0 0.866298 1.962478 0.312548 21 1 0 0.003545 2.152758 -0.086534 22 8 0 -1.751513 1.041980 -0.718578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088185 0.000000 3 H 1.768488 1.088501 0.000000 4 H 1.766854 1.087098 1.768861 0.000000 5 C 2.160147 1.524848 2.159294 2.154025 0.000000 6 C 2.721838 2.465798 2.671510 3.424775 1.536978 7 H 3.149094 2.730545 2.484825 3.700247 2.139759 8 H 2.397831 2.596216 2.846233 3.631559 2.160944 9 C 4.168977 3.937980 4.198947 4.793241 2.675732 10 H 4.638980 4.191833 4.488453 4.875115 2.742437 11 C 5.171460 4.978647 4.962290 5.933383 3.929372 12 H 5.440894 5.075828 4.865268 5.994237 4.101535 13 H 5.046794 5.047717 4.969708 6.084690 4.255645 14 H 6.121414 5.946971 6.004680 6.864160 4.782318 15 C 3.444249 2.495408 2.785129 2.688205 1.520767 16 H 3.747123 2.726599 2.570214 3.002016 2.148955 17 H 4.300349 3.457828 3.781418 3.700113 2.175935 18 H 3.693962 2.722374 3.142034 2.460661 2.145703 19 O 2.496526 2.296069 3.268431 2.560293 1.430358 20 O 3.902942 3.591233 4.461565 3.772466 2.362355 21 H 4.159376 4.014397 4.838368 4.396550 2.726697 22 O 4.357822 4.396725 4.897196 5.198514 3.201761 6 7 8 9 10 6 C 0.000000 7 H 1.090177 0.000000 8 H 1.089640 1.754598 0.000000 9 C 1.562593 2.120913 2.156483 0.000000 10 H 2.155485 2.597591 3.018364 1.097668 0.000000 11 C 2.537943 2.518106 2.904889 1.519525 2.172831 12 H 2.829522 2.403121 3.398158 2.156461 2.468929 13 H 2.730076 2.671033 2.694289 2.155175 3.071075 14 H 3.485317 3.577018 3.825954 2.152470 2.556078 15 C 2.543950 2.709940 3.470317 3.255225 2.816458 16 H 2.784705 2.502271 3.721158 3.601936 3.244921 17 H 2.828650 3.074233 3.849766 2.977146 2.215656 18 H 3.478648 3.707477 4.282837 4.241530 3.759119 19 O 2.473315 3.382317 2.755970 3.171022 3.199109 20 O 3.129254 4.041911 3.628839 3.154586 2.815605 21 H 3.012890 4.010227 3.382650 2.691587 2.519327 22 O 2.332838 3.200520 2.427579 1.362181 2.016122 11 12 13 14 15 11 C 0.000000 12 H 1.088934 0.000000 13 H 1.088780 1.771747 0.000000 14 H 1.087533 1.765321 1.766222 0.000000 15 C 4.380966 4.252877 4.973565 5.145206 0.000000 16 H 4.410466 4.035269 4.959370 5.255857 1.089157 17 H 4.099899 3.991826 4.881853 4.677455 1.085373 18 H 5.445506 5.338335 6.021823 6.181510 1.087505 19 O 4.630975 5.052685 4.950003 5.301025 2.439667 20 O 4.666226 5.126559 5.220110 5.088156 2.732280 21 H 4.160745 4.788622 4.676011 4.463354 3.325891 22 O 2.395128 3.322100 2.706247 2.648632 4.072962 16 17 18 19 20 16 H 0.000000 17 H 1.768819 0.000000 18 H 1.768208 1.755475 0.000000 19 O 3.368244 2.784107 2.641071 0.000000 20 O 3.785010 2.515233 2.916546 1.420111 0.000000 21 H 4.287756 3.004065 3.728036 1.872868 0.969441 22 O 4.652184 3.794936 4.894623 3.107951 2.960316 21 22 21 H 0.000000 22 O 2.171068 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 1.806377 -1.138727 -1.899805 2 6 0 1.953221 -1.297818 -0.833374 3 1 0 1.751792 -2.343055 -0.605910 4 1 0 2.989874 -1.079828 -0.589217 5 6 0 1.026901 -0.392788 -0.028380 6 6 0 -0.416153 -0.800613 -0.365386 7 1 0 -0.584965 -1.798409 0.040065 8 1 0 -0.532647 -0.868101 -1.446677 9 6 0 -1.602387 0.057180 0.181183 10 1 0 -1.299585 0.429531 1.168371 11 6 0 -2.872594 -0.771847 0.271975 12 1 0 -2.764069 -1.552833 1.023014 13 1 0 -3.092030 -1.234669 -0.688799 14 1 0 -3.713487 -0.141291 0.551304 15 6 0 1.337820 -0.516138 1.455145 16 1 0 1.200458 -1.548083 1.775277 17 1 0 0.705809 0.126084 2.060247 18 1 0 2.371472 -0.230561 1.635907 19 8 0 1.370179 0.902126 -0.529661 20 8 0 0.924414 1.939770 0.331329 21 1 0 0.063436 2.157856 -0.057221 22 8 0 -1.727503 1.102382 -0.683360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2399192 1.1755038 0.9805080 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 510.8316698818 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 = 510.8167673437 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.002557 -0.004804 0.014723 Ang= -1.80 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.013405247 A.U. after 18 cycles NFock= 18 Conv=0.84D-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 0.000101791 -0.000040622 -0.000968530 2 6 0.000656646 -0.000108185 -0.000383873 3 1 -0.000188080 -0.000735943 0.000069309 4 1 0.000946454 0.000100427 0.000081539 5 6 -0.000376366 -0.000997651 0.000369388 6 6 -0.000993630 0.000752631 0.000428756 7 1 0.000468228 -0.001110869 -0.000207480 8 1 0.000013980 -0.000045958 -0.000883114 9 6 0.001357322 0.000659089 0.000468166 10 1 0.000042911 0.000187615 0.001330043 11 6 -0.000395013 -0.000467336 0.000447231 12 1 -0.000057871 -0.000820227 0.000788788 13 1 -0.000284626 -0.000467933 -0.000889916 14 1 -0.000792962 0.000479079 0.000173582 15 6 -0.000324240 0.000478094 0.000219277 16 1 -0.000103400 -0.000623831 0.000242442 17 1 -0.000889844 0.000443688 0.000727959 18 1 0.000896495 0.000265387 0.000354314 19 8 0.000754034 0.000831742 -0.001559091 20 8 -0.005215706 -0.000929167 -0.000721013 21 1 0.000303068 -0.001271259 -0.000532474 22 8 0.004080808 0.003421227 0.000444697 ------------------------------------------------------------------- Cartesian Forces: Max 0.005215706 RMS 0.001119137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013870704 RMS 0.002446561 Search for a local minimum. Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 9.90D-04 DEPred=-9.22D-04 R=-1.07D+00 Trust test=-1.07D+00 RLast= 2.72D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73719. Iteration 1 RMS(Cart)= 0.05030258 RMS(Int)= 0.00146131 Iteration 2 RMS(Cart)= 0.00160314 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05637 0.00093 -0.00134 0.00000 -0.00134 2.05503 R2 2.05697 0.00075 -0.00113 0.00000 -0.00113 2.05584 R3 2.05432 0.00094 -0.00122 0.00000 -0.00122 2.05310 R4 2.88155 0.00203 -0.00505 0.00000 -0.00505 2.87650 R5 2.90447 -0.00443 -0.01059 0.00000 -0.01059 2.89388 R6 2.87383 0.00139 -0.00707 0.00000 -0.00707 2.86677 R7 2.70298 -0.00115 -0.00460 0.00000 -0.00460 2.69839 R8 2.06014 0.00088 -0.00115 0.00000 -0.00115 2.05899 R9 2.05912 0.00088 -0.00127 0.00000 -0.00127 2.05785 R10 2.95287 -0.00056 -0.00671 0.00000 -0.00671 2.94617 R11 2.07429 0.00127 -0.00131 0.00000 -0.00131 2.07298 R12 2.87149 0.00201 -0.00476 0.00000 -0.00476 2.86672 R13 2.57415 0.00187 -0.00028 0.00000 -0.00028 2.57387 R14 2.05779 0.00112 -0.00136 0.00000 -0.00136 2.05643 R15 2.05750 0.00104 -0.00129 0.00000 -0.00129 2.05620 R16 2.05514 0.00094 -0.00126 0.00000 -0.00126 2.05388 R17 2.05821 0.00068 -0.00112 0.00000 -0.00112 2.05709 R18 2.05106 0.00119 -0.00051 0.00000 -0.00051 2.05055 R19 2.05509 0.00098 -0.00126 0.00000 -0.00126 2.05383 R20 2.68362 -0.00068 -0.00111 0.00000 -0.00111 2.68251 R21 1.83198 -0.00030 -0.00167 0.00000 -0.00167 1.83031 A1 1.89675 -0.00017 0.00123 0.00000 0.00123 1.89798 A2 1.89597 -0.00026 0.00154 0.00000 0.00154 1.89750 A3 1.92689 0.00035 -0.00075 0.00000 -0.00075 1.92614 A4 1.89873 -0.00006 0.00130 0.00000 0.00130 1.90003 A5 1.92538 -0.00009 -0.00236 0.00000 -0.00236 1.92302 A6 1.91953 0.00022 -0.00086 0.00000 -0.00086 1.91868 A7 1.87247 0.00408 0.00771 0.00000 0.00771 1.88018 A8 1.92053 -0.00161 0.00592 0.00000 0.00593 1.92646 A9 1.77881 0.00093 0.00298 0.00000 0.00296 1.78177 A10 1.96528 -0.00045 -0.00221 0.00000 -0.00218 1.96309 A11 1.97002 -0.00563 -0.01134 0.00000 -0.01133 1.95868 A12 1.94576 0.00292 -0.00170 0.00000 -0.00168 1.94408 A13 1.88252 0.00481 0.00519 0.00000 0.00519 1.88771 A14 1.91176 0.00266 0.00158 0.00000 0.00159 1.91335 A15 2.08334 -0.01387 -0.01497 0.00000 -0.01497 2.06837 A16 1.87111 -0.00199 0.00478 0.00000 0.00478 1.87590 A17 1.82843 0.00403 0.00231 0.00000 0.00231 1.83074 A18 1.87543 0.00515 0.00287 0.00000 0.00288 1.87831 A19 1.86646 -0.00027 0.00017 0.00000 0.00017 1.86664 A20 1.93477 0.00147 -0.00198 0.00000 -0.00198 1.93279 A21 1.84309 -0.00270 -0.00156 0.00000 -0.00156 1.84153 A22 1.94114 -0.00054 0.00291 0.00000 0.00291 1.94405 A23 1.91330 -0.00100 -0.00066 0.00000 -0.00066 1.91264 A24 1.96034 0.00280 0.00084 0.00000 0.00084 1.96118 A25 1.92751 0.00024 -0.00113 0.00000 -0.00113 1.92637 A26 1.92588 0.00007 -0.00016 0.00000 -0.00016 1.92572 A27 1.92342 0.00003 -0.00171 0.00000 -0.00171 1.92171 A28 1.90057 -0.00012 0.00106 0.00000 0.00106 1.90163 A29 1.89204 -0.00013 0.00104 0.00000 0.00104 1.89309 A30 1.89365 -0.00011 0.00098 0.00000 0.00098 1.89464 A31 1.91537 -0.00006 -0.00066 0.00000 -0.00066 1.91471 A32 1.95715 0.00003 -0.00384 0.00000 -0.00384 1.95331 A33 1.91258 0.00031 -0.00108 0.00000 -0.00108 1.91150 A34 1.90003 -0.00014 0.00145 0.00000 0.00145 1.90148 A35 1.89634 -0.00009 0.00196 0.00000 0.00196 1.89829 A36 1.88117 -0.00006 0.00239 0.00000 0.00239 1.88356 A37 1.95377 -0.00687 -0.02003 0.00000 -0.02003 1.93373 A38 1.77231 -0.00240 -0.01958 0.00000 -0.01958 1.75273 D1 1.09947 -0.00176 -0.00266 0.00000 -0.00266 1.09681 D2 -3.04019 -0.00070 0.00326 0.00000 0.00326 -3.03693 D3 -0.97396 0.00245 0.00552 0.00000 0.00552 -0.96844 D4 -0.99725 -0.00171 -0.00220 0.00000 -0.00220 -0.99945 D5 1.14628 -0.00065 0.00373 0.00000 0.00372 1.15001 D6 -3.07068 0.00250 0.00598 0.00000 0.00598 -3.06469 D7 -3.09172 -0.00172 -0.00178 0.00000 -0.00178 -3.09349 D8 -0.94818 -0.00066 0.00415 0.00000 0.00414 -0.94404 D9 1.11804 0.00249 0.00640 0.00000 0.00640 1.12444 D10 1.18267 0.00000 -0.00818 0.00000 -0.00819 1.17448 D11 -0.84831 -0.00173 -0.01767 0.00000 -0.01767 -0.86598 D12 -3.01936 -0.00014 -0.01108 0.00000 -0.01108 -3.03044 D13 -0.93293 -0.00047 -0.01947 0.00000 -0.01948 -0.95241 D14 -2.96391 -0.00220 -0.02895 0.00000 -0.02896 -2.99287 D15 1.14822 -0.00061 -0.02237 0.00000 -0.02237 1.12585 D16 3.12820 0.00065 -0.00596 0.00000 -0.00595 3.12224 D17 1.09721 -0.00108 -0.01544 0.00000 -0.01543 1.08178 D18 -1.07384 0.00051 -0.00886 0.00000 -0.00884 -1.08268 D19 -1.04172 -0.00067 -0.00282 0.00000 -0.00282 -1.04455 D20 3.12751 -0.00047 -0.00166 0.00000 -0.00166 3.12585 D21 1.03925 -0.00063 -0.00149 0.00000 -0.00149 1.03776 D22 1.04623 0.00310 0.00962 0.00000 0.00962 1.05585 D23 -1.06772 0.00329 0.01078 0.00000 0.01078 -1.05694 D24 3.12721 0.00314 0.01095 0.00000 0.01095 3.13816 D25 -3.00209 -0.00249 -0.00890 0.00000 -0.00889 -3.01098 D26 1.16715 -0.00230 -0.00773 0.00000 -0.00773 1.15941 D27 -0.92111 -0.00245 -0.00756 0.00000 -0.00756 -0.92867 D28 -2.84244 -0.00369 -0.04069 0.00000 -0.04069 -2.88313 D29 1.43801 -0.00658 -0.04646 0.00000 -0.04647 1.39155 D30 -0.79431 -0.00376 -0.03291 0.00000 -0.03290 -0.82721 D31 -0.59781 -0.00145 -0.04767 0.00000 -0.04766 -0.64547 D32 -2.71652 -0.00149 -0.05016 0.00000 -0.05016 -2.76668 D33 1.43927 -0.00403 -0.04909 0.00000 -0.04909 1.39018 D34 1.51073 -0.00076 -0.04856 0.00000 -0.04856 1.46217 D35 -0.60798 -0.00080 -0.05106 0.00000 -0.05106 -0.65904 D36 -2.73538 -0.00333 -0.04999 0.00000 -0.04999 -2.78537 D37 -2.78629 0.00103 -0.04083 0.00000 -0.04083 -2.82712 D38 1.37819 0.00100 -0.04332 0.00000 -0.04332 1.33487 D39 -0.74921 -0.00154 -0.04226 0.00000 -0.04225 -0.79147 D40 1.15658 0.00033 -0.00017 0.00000 -0.00017 1.15641 D41 -0.94563 0.00027 -0.00065 0.00000 -0.00065 -0.94629 D42 -3.03660 0.00034 -0.00068 0.00000 -0.00068 -3.03728 D43 -0.91759 0.00005 -0.00098 0.00000 -0.00098 -0.91857 D44 -3.01980 0.00000 -0.00146 0.00000 -0.00146 -3.02126 D45 1.17241 0.00006 -0.00149 0.00000 -0.00149 1.17092 D46 -3.06936 -0.00029 -0.00290 0.00000 -0.00290 -3.07227 D47 1.11161 -0.00035 -0.00339 0.00000 -0.00339 1.10822 D48 -0.97936 -0.00028 -0.00342 0.00000 -0.00342 -0.98277 D49 -1.63266 0.00076 0.10180 0.00000 0.10180 -1.53086 Item Value Threshold Converged? Maximum Force 0.013871 0.000450 NO RMS Force 0.002447 0.000300 NO Maximum Displacement 0.270309 0.001800 NO RMS Displacement 0.050425 0.001200 NO Predicted change in Energy=-1.322847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.857835 -1.126537 -1.874569 2 6 0 2.002487 -1.261609 -0.805255 3 1 0 1.833906 -2.307788 -0.559036 4 1 0 3.028057 -1.003105 -0.556745 5 6 0 1.040641 -0.376864 -0.024807 6 6 0 -0.383918 -0.828592 -0.358989 7 1 0 -0.529029 -1.826798 0.052947 8 1 0 -0.500957 -0.900332 -1.439269 9 6 0 -1.578406 0.009198 0.190487 10 1 0 -1.294472 0.351469 1.193275 11 6 0 -2.846024 -0.823274 0.228425 12 1 0 -2.749514 -1.627469 0.955174 13 1 0 -3.045096 -1.253838 -0.750828 14 1 0 -3.692147 -0.202797 0.511908 15 6 0 1.339815 -0.452982 1.460480 16 1 0 1.234616 -1.480591 1.803887 17 1 0 0.677513 0.181734 2.040086 18 1 0 2.360247 -0.126233 1.642614 19 8 0 1.333471 0.918577 -0.549260 20 8 0 0.786795 1.933163 0.279476 21 1 0 -0.101123 2.009716 -0.099790 22 8 0 -1.686481 1.080254 -0.643957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087474 0.000000 3 H 1.768206 1.087903 0.000000 4 H 1.766724 1.086451 1.768672 0.000000 5 C 2.156719 1.522177 2.154794 2.150572 0.000000 6 C 2.722355 2.466088 2.673347 3.422154 1.531373 7 H 3.146872 2.732128 2.487838 3.701764 2.138274 8 H 2.409265 2.607629 2.864843 3.639142 2.156674 9 C 4.166786 3.928008 4.192145 4.775208 2.656087 10 H 4.640389 4.179245 4.464190 4.856099 2.732571 11 C 5.161477 4.976816 4.972487 5.929053 3.920404 12 H 5.430106 5.080795 4.874772 6.004670 4.109701 13 H 5.031673 5.047882 4.995223 6.081424 4.241395 14 H 6.111536 5.940106 6.009590 6.851544 4.766303 15 C 3.441594 2.495309 2.786193 2.687377 1.517029 16 H 3.747638 2.728590 2.574259 3.002833 2.144752 17 H 4.292931 3.454673 3.780265 3.697626 2.169718 18 H 3.691017 2.721973 3.143800 2.460093 2.141138 19 O 2.492768 2.294848 3.264959 2.562136 1.427925 20 O 3.892147 3.586241 4.448057 3.787373 2.343769 21 H 4.101639 3.952775 4.753534 4.367799 2.646699 22 O 4.352759 4.372508 4.886631 5.155081 3.153368 6 7 8 9 10 6 C 0.000000 7 H 1.089570 0.000000 8 H 1.088967 1.756654 0.000000 9 C 1.559044 2.119195 2.155051 0.000000 10 H 2.152016 2.575091 3.021085 1.096973 0.000000 11 C 2.531215 2.531071 2.878624 1.517005 2.172158 12 H 2.821572 2.405057 3.364237 2.152886 2.467799 13 H 2.723277 2.702763 2.659240 2.152327 3.069402 14 H 3.477709 3.585156 3.804910 2.148524 2.553491 15 C 2.534325 2.713133 3.463683 3.215976 2.767311 16 H 2.778991 2.509202 3.723839 3.568701 3.182072 17 H 2.811220 3.072241 3.829565 2.922320 2.152818 18 H 3.468453 3.710374 4.275947 4.200000 3.713095 19 O 2.457281 3.371742 2.732338 3.138985 3.203768 20 O 3.066839 3.989990 3.555431 3.050203 2.769199 21 H 2.864114 3.863324 3.228382 2.503737 2.417827 22 O 2.328426 3.205670 2.441456 1.362035 2.014999 11 12 13 14 15 11 C 0.000000 12 H 1.088213 0.000000 13 H 1.088095 1.771275 0.000000 14 H 1.086867 1.764861 1.765748 0.000000 15 C 4.379078 4.284549 4.975810 5.126697 0.000000 16 H 4.423322 4.076172 4.989381 5.251187 1.088566 17 H 4.087477 4.024271 4.869074 4.645118 1.085105 18 H 5.439766 5.369910 6.018122 6.157583 1.086840 19 O 4.594238 5.041472 4.892020 5.257414 2.433160 20 O 4.560475 5.063611 5.089390 4.967623 2.719245 21 H 3.958288 4.621259 4.443153 4.262023 3.252019 22 O 2.393535 3.319491 2.702821 2.646685 3.992234 16 17 18 19 20 16 H 0.000000 17 H 1.769034 0.000000 18 H 1.768429 1.756252 0.000000 19 O 3.362005 2.770908 2.636325 0.000000 20 O 3.765381 2.485799 2.928312 1.419522 0.000000 21 H 4.194095 2.920080 3.695483 1.857598 0.968557 22 O 4.591587 3.687803 4.802085 3.025759 2.774397 21 22 21 H 0.000000 22 O 1.916606 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 1.854317 -1.120202 -1.876334 2 6 0 1.997253 -1.262624 -0.807744 3 1 0 1.823407 -2.309492 -0.568211 4 1 0 3.023805 -1.010604 -0.556637 5 6 0 1.038889 -0.378142 -0.022727 6 6 0 -0.387489 -0.820927 -0.361093 7 1 0 -0.537800 -1.820969 0.044474 8 1 0 -0.503795 -0.885375 -1.441912 9 6 0 -1.578487 0.019158 0.192439 10 1 0 -1.293912 0.353809 1.197614 11 6 0 -2.850124 -0.807431 0.223964 12 1 0 -2.758200 -1.616590 0.945781 13 1 0 -3.050285 -1.230927 -0.758145 14 1 0 -3.693541 -0.184671 0.510490 15 6 0 1.336215 -0.464944 1.462345 16 1 0 1.225742 -1.494154 1.799240 17 1 0 0.676391 0.169327 2.045255 18 1 0 2.358022 -0.144244 1.647498 19 8 0 1.338458 0.919117 -0.538814 20 8 0 0.795834 1.931140 0.295700 21 1 0 -0.091328 2.014320 -0.083940 22 8 0 -1.680587 1.095896 -0.635419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2783316 1.2026157 0.9993947 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 514.5063823453 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 = 514.4914844054 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "24-mha-r16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000678 -0.001228 0.003854 Ang= -0.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.001877 0.003577 -0.010870 Ang= 1.33 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) = -462.014608274 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000122387 -0.000060002 -0.001440564 2 6 0.000401127 -0.001037712 -0.000113812 3 1 0.000147076 -0.001326739 -0.000028512 4 1 0.001372480 0.000107127 0.000042754 5 6 0.001371334 -0.000246891 -0.001503035 6 6 -0.000530332 -0.000477899 0.000207014 7 1 -0.000010331 -0.001437581 -0.000121223 8 1 -0.000181250 -0.000233206 -0.001252241 9 6 -0.000873162 0.000273339 -0.000387227 10 1 0.000085559 0.000253523 0.001399121 11 6 -0.000964475 -0.000254574 0.000663356 12 1 -0.000197575 -0.001174545 0.000950097 13 1 -0.000451054 -0.000643685 -0.001168274 14 1 -0.001295132 0.000515857 0.000298136 15 6 0.000146062 -0.000250703 0.001383418 16 1 0.000033323 -0.001059553 0.000688722 17 1 -0.000242706 0.000363995 0.001190932 18 1 0.001198627 0.000376632 0.000701002 19 8 0.001267643 0.000687333 0.000079512 20 8 -0.000240217 0.000692710 -0.000579650 21 1 -0.002747399 0.002429816 -0.000678932 22 8 0.001588016 0.002502759 -0.000330595 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747399 RMS 0.000948242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005539855 RMS 0.001360046 Search for a local minimum. Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00253 0.00335 0.00344 0.00369 Eigenvalues --- 0.01664 0.03050 0.04409 0.04470 0.04824 Eigenvalues --- 0.04978 0.05486 0.05585 0.05612 0.05622 Eigenvalues --- 0.05667 0.05737 0.05840 0.06227 0.07879 Eigenvalues --- 0.09151 0.09199 0.13153 0.14014 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16044 0.16179 0.16721 Eigenvalues --- 0.17558 0.23229 0.25404 0.27254 0.28778 Eigenvalues --- 0.28788 0.29286 0.31339 0.33292 0.33979 Eigenvalues --- 0.34056 0.34087 0.34147 0.34155 0.34188 Eigenvalues --- 0.34221 0.34268 0.34319 0.34506 0.35159 Eigenvalues --- 0.35284 0.39512 0.49423 0.49833 0.57177 RFO step: Lambda=-7.72798264D-04 EMin= 2.41188708D-03 Quartic linear search produced a step of -0.00173. Iteration 1 RMS(Cart)= 0.02225538 RMS(Int)= 0.00014335 Iteration 2 RMS(Cart)= 0.00019868 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05503 0.00139 0.00000 0.00288 0.00288 2.05791 R2 2.05584 0.00125 0.00000 0.00247 0.00247 2.05831 R3 2.05310 0.00133 0.00000 0.00270 0.00270 2.05580 R4 2.87650 0.00343 0.00000 0.00953 0.00953 2.88602 R5 2.89388 0.00278 -0.00001 0.01191 0.01190 2.90578 R6 2.86677 0.00413 0.00000 0.01202 0.01201 2.87878 R7 2.69839 0.00354 0.00000 0.00588 0.00588 2.70427 R8 2.05899 0.00127 0.00000 0.00258 0.00258 2.06157 R9 2.05785 0.00128 0.00000 0.00271 0.00271 2.06056 R10 2.94617 0.00290 0.00000 0.01017 0.01017 2.95633 R11 2.07298 0.00138 0.00000 0.00285 0.00285 2.07583 R12 2.86672 0.00331 0.00000 0.00898 0.00898 2.87570 R13 2.57387 0.00204 0.00000 0.00223 0.00223 2.57610 R14 2.05643 0.00149 0.00000 0.00303 0.00303 2.05946 R15 2.05620 0.00139 0.00000 0.00286 0.00285 2.05906 R16 2.05388 0.00138 0.00000 0.00278 0.00278 2.05666 R17 2.05709 0.00121 0.00000 0.00243 0.00243 2.05952 R18 2.05055 0.00100 0.00000 0.00172 0.00172 2.05227 R19 2.05383 0.00136 0.00000 0.00279 0.00279 2.05662 R20 2.68251 0.00265 0.00000 0.00308 0.00308 2.68559 R21 1.83031 0.00298 0.00000 0.00382 0.00382 1.83412 A1 1.89798 -0.00044 0.00000 -0.00215 -0.00215 1.89583 A2 1.89750 -0.00040 0.00000 -0.00264 -0.00264 1.89486 A3 1.92614 0.00037 0.00000 0.00165 0.00165 1.92779 A4 1.90003 -0.00041 0.00000 -0.00211 -0.00211 1.89792 A5 1.92302 0.00055 0.00000 0.00346 0.00345 1.92648 A6 1.91868 0.00030 0.00000 0.00161 0.00161 1.92029 A7 1.88018 0.00093 0.00000 -0.00124 -0.00123 1.87895 A8 1.92646 -0.00090 0.00000 -0.00394 -0.00394 1.92252 A9 1.78177 0.00014 0.00000 0.00221 0.00222 1.78399 A10 1.96309 0.00016 0.00000 0.00288 0.00287 1.96597 A11 1.95868 -0.00145 -0.00001 -0.00378 -0.00379 1.95489 A12 1.94408 0.00109 0.00000 0.00346 0.00346 1.94754 A13 1.88771 0.00116 0.00000 0.00302 0.00298 1.89069 A14 1.91335 0.00006 0.00000 -0.00486 -0.00485 1.90850 A15 2.06837 -0.00222 -0.00001 0.00429 0.00426 2.07264 A16 1.87590 -0.00051 0.00000 -0.00420 -0.00418 1.87172 A17 1.83074 0.00058 0.00000 0.00586 0.00583 1.83657 A18 1.87831 0.00104 0.00000 -0.00446 -0.00445 1.87386 A19 1.86664 -0.00030 0.00000 -0.00179 -0.00178 1.86485 A20 1.93279 0.00137 0.00000 0.00592 0.00591 1.93870 A21 1.84153 -0.00124 0.00000 -0.00099 -0.00102 1.84052 A22 1.94405 -0.00061 0.00000 -0.00322 -0.00321 1.94084 A23 1.91264 -0.00035 0.00000 -0.00401 -0.00401 1.90864 A24 1.96118 0.00104 0.00000 0.00392 0.00391 1.96509 A25 1.92637 0.00037 0.00000 0.00208 0.00208 1.92845 A26 1.92572 0.00017 0.00000 0.00061 0.00060 1.92632 A27 1.92171 0.00038 0.00000 0.00250 0.00249 1.92421 A28 1.90163 -0.00028 0.00000 -0.00174 -0.00174 1.89989 A29 1.89309 -0.00036 0.00000 -0.00178 -0.00179 1.89130 A30 1.89464 -0.00031 0.00000 -0.00180 -0.00180 1.89283 A31 1.91471 0.00020 0.00000 0.00110 0.00110 1.91581 A32 1.95331 0.00097 0.00000 0.00578 0.00577 1.95908 A33 1.91150 0.00042 0.00000 0.00206 0.00205 1.91355 A34 1.90148 -0.00057 0.00000 -0.00254 -0.00254 1.89894 A35 1.89829 -0.00041 0.00000 -0.00313 -0.00313 1.89517 A36 1.88356 -0.00067 0.00000 -0.00360 -0.00360 1.87996 A37 1.93373 0.00554 -0.00001 0.01789 0.01788 1.95161 A38 1.75273 0.00346 -0.00001 0.02447 0.02446 1.77719 D1 1.09681 -0.00044 0.00000 -0.00424 -0.00425 1.09256 D2 -3.03693 -0.00019 0.00000 -0.00395 -0.00395 -3.04087 D3 -0.96844 0.00074 0.00000 -0.00052 -0.00051 -0.96895 D4 -0.99945 -0.00048 0.00000 -0.00485 -0.00486 -1.00430 D5 1.15001 -0.00023 0.00000 -0.00456 -0.00456 1.14545 D6 -3.06469 0.00070 0.00000 -0.00113 -0.00112 -3.06582 D7 -3.09349 -0.00051 0.00000 -0.00544 -0.00545 -3.09894 D8 -0.94404 -0.00027 0.00000 -0.00516 -0.00515 -0.94919 D9 1.12444 0.00067 0.00000 -0.00172 -0.00172 1.12273 D10 1.17448 -0.00049 -0.00001 0.00201 0.00199 1.17648 D11 -0.86598 -0.00057 -0.00001 0.00797 0.00796 -0.85802 D12 -3.03044 -0.00029 -0.00001 0.01511 0.01510 -3.01534 D13 -0.95241 -0.00010 -0.00001 0.00597 0.00596 -0.94645 D14 -2.99287 -0.00018 -0.00002 0.01194 0.01193 -2.98095 D15 1.12585 0.00009 -0.00001 0.01908 0.01907 1.14491 D16 3.12224 -0.00052 0.00000 0.00203 0.00203 3.12427 D17 1.08178 -0.00060 -0.00001 0.00800 0.00800 1.08978 D18 -1.08268 -0.00033 -0.00001 0.01514 0.01514 -1.06755 D19 -1.04455 -0.00005 0.00000 0.00423 0.00422 -1.04032 D20 3.12585 -0.00011 0.00000 0.00286 0.00286 3.12871 D21 1.03776 -0.00017 0.00000 0.00232 0.00232 1.04007 D22 1.05585 0.00062 0.00001 0.00184 0.00184 1.05769 D23 -1.05694 0.00056 0.00001 0.00047 0.00047 -1.05647 D24 3.13816 0.00050 0.00001 -0.00007 -0.00007 3.13809 D25 -3.01098 -0.00032 -0.00001 0.00186 0.00186 -3.00912 D26 1.15941 -0.00038 0.00000 0.00050 0.00050 1.15991 D27 -0.92867 -0.00044 0.00000 -0.00004 -0.00005 -0.92872 D28 -2.88313 -0.00146 -0.00003 -0.03069 -0.03072 -2.91385 D29 1.39155 -0.00200 -0.00003 -0.02886 -0.02889 1.36266 D30 -0.82721 -0.00194 -0.00002 -0.03250 -0.03251 -0.85972 D31 -0.64547 -0.00060 -0.00003 -0.02372 -0.02376 -0.66924 D32 -2.76668 -0.00047 -0.00003 -0.02216 -0.02220 -2.78887 D33 1.39018 -0.00173 -0.00003 -0.02961 -0.02965 1.36053 D34 1.46217 -0.00004 -0.00003 -0.01244 -0.01246 1.44971 D35 -0.65904 0.00009 -0.00003 -0.01087 -0.01089 -0.66993 D36 -2.78537 -0.00117 -0.00003 -0.01832 -0.01834 -2.80371 D37 -2.82712 0.00011 -0.00003 -0.01640 -0.01643 -2.84355 D38 1.33487 0.00024 -0.00003 -0.01483 -0.01486 1.32000 D39 -0.79147 -0.00103 -0.00003 -0.02228 -0.02231 -0.81378 D40 1.15641 0.00004 0.00000 0.00139 0.00139 1.15779 D41 -0.94629 0.00004 0.00000 0.00183 0.00182 -0.94447 D42 -3.03728 0.00007 0.00000 0.00209 0.00208 -3.03520 D43 -0.91857 -0.00008 0.00000 0.00184 0.00184 -0.91673 D44 -3.02126 -0.00008 0.00000 0.00227 0.00227 -3.01899 D45 1.17092 -0.00005 0.00000 0.00254 0.00254 1.17346 D46 -3.07227 0.00006 0.00000 0.00660 0.00661 -3.06566 D47 1.10822 0.00006 0.00000 0.00704 0.00704 1.11526 D48 -0.98277 0.00009 0.00000 0.00730 0.00730 -0.97547 D49 -1.53086 -0.00219 0.00006 -0.00675 -0.00668 -1.53754 Item Value Threshold Converged? Maximum Force 0.005540 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.070385 0.001800 NO RMS Displacement 0.022236 0.001200 NO Predicted change in Energy=-3.902163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.855062 -1.129224 -1.878389 2 6 0 2.009364 -1.262249 -0.808617 3 1 0 1.850762 -2.311276 -0.562106 4 1 0 3.038001 -0.999134 -0.571635 5 6 0 1.047839 -0.378608 -0.016756 6 6 0 -0.383177 -0.836018 -0.344483 7 1 0 -0.526399 -1.836120 0.067128 8 1 0 -0.499423 -0.911946 -1.426009 9 6 0 -1.585073 0.006878 0.196248 10 1 0 -1.310913 0.340830 1.206184 11 6 0 -2.865061 -0.815883 0.217179 12 1 0 -2.786760 -1.624880 0.943192 13 1 0 -3.057528 -1.242982 -0.766581 14 1 0 -3.711259 -0.189126 0.492146 15 6 0 1.363658 -0.461310 1.471238 16 1 0 1.268451 -1.492294 1.811507 17 1 0 0.706552 0.165825 2.066503 18 1 0 2.385588 -0.130954 1.647165 19 8 0 1.328824 0.922114 -0.543097 20 8 0 0.758456 1.949749 0.255851 21 1 0 -0.127726 2.033721 -0.130995 22 8 0 -1.671024 1.088189 -0.629422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088998 0.000000 3 H 1.769142 1.089210 0.000000 4 H 1.767448 1.087881 1.769561 0.000000 5 C 2.163495 1.527218 2.162706 2.157241 0.000000 6 C 2.729203 2.474135 2.685932 3.432588 1.537673 7 H 3.155328 2.743419 2.504516 3.716653 2.146999 8 H 2.407376 2.607278 2.868418 3.640182 2.159738 9 C 4.174850 3.942133 4.213538 4.793174 2.669494 10 H 4.658223 4.201610 4.489622 4.885611 2.752614 11 C 5.173891 5.001152 5.008241 5.958351 3.944202 12 H 5.454677 5.118900 4.923786 6.050958 4.144737 13 H 5.038114 5.067103 5.027362 6.103518 4.261856 14 H 6.122675 5.963984 6.045746 6.880425 4.789979 15 C 3.450737 2.501235 2.791798 2.695554 1.523387 16 H 3.753833 2.732567 2.577568 3.008967 2.152095 17 H 4.307946 3.464539 3.788778 3.708444 2.180104 18 H 3.702368 2.729879 3.149718 2.470314 2.149311 19 O 2.503581 2.303276 3.275300 2.571633 1.431036 20 O 3.903537 3.607603 4.474206 3.817980 2.362055 21 H 4.121778 3.986194 4.793669 4.406154 2.685951 22 O 4.348577 4.370575 4.895290 5.151230 3.149455 6 7 8 9 10 6 C 0.000000 7 H 1.090935 0.000000 8 H 1.090402 1.756213 0.000000 9 C 1.564423 2.129344 2.157450 0.000000 10 H 2.156440 2.579151 3.025955 1.098480 0.000000 11 C 2.544724 2.555923 2.881933 1.521756 2.175199 12 H 2.838595 2.433381 3.369465 2.159770 2.472105 13 H 2.737871 2.730109 2.662391 2.158081 3.074236 14 H 3.492069 3.610618 3.810207 2.155606 2.559759 15 C 2.547289 2.726526 3.473930 3.246508 2.804819 16 H 2.794077 2.526373 3.734126 3.605438 3.221782 17 H 2.829144 3.086334 3.848846 2.962206 2.200214 18 H 3.482792 3.726094 4.286915 4.229694 3.752488 19 O 2.461996 3.379657 2.736019 3.142464 3.219640 20 O 3.069891 4.002409 3.549679 3.044739 2.788198 21 H 2.888985 3.895364 3.239163 2.517745 2.460459 22 O 2.332877 3.216665 2.451069 1.363214 2.014367 11 12 13 14 15 11 C 0.000000 12 H 1.089817 0.000000 13 H 1.089606 1.772705 0.000000 14 H 1.088339 1.766219 1.767023 0.000000 15 C 4.424980 4.342660 5.016545 5.175663 0.000000 16 H 4.481667 4.149251 5.042102 5.313800 1.089852 17 H 4.140069 4.083097 4.917256 4.703365 1.086014 18 H 5.484825 5.429602 6.057251 6.205562 1.088314 19 O 4.602969 5.063028 4.896699 5.263935 2.443894 20 O 4.558519 5.081237 5.079433 4.960743 2.767064 21 H 3.966670 4.648623 4.441226 4.262752 3.319119 22 O 2.401655 3.328471 2.715799 2.655561 4.002875 16 17 18 19 20 16 H 0.000000 17 H 1.769213 0.000000 18 H 1.768686 1.755872 0.000000 19 O 3.373006 2.787330 2.650085 0.000000 20 O 3.811539 2.542350 2.985405 1.421151 0.000000 21 H 4.260916 3.002341 3.763564 1.878040 0.970577 22 O 4.610590 3.711015 4.808873 3.005681 2.725504 21 22 21 H 0.000000 22 O 1.877293 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 1.857426 -1.097157 -1.892740 2 6 0 2.011884 -1.245746 -0.825041 3 1 0 1.854676 -2.298506 -0.594041 4 1 0 3.040165 -0.984785 -0.584162 5 6 0 1.049166 -0.375166 -0.020267 6 6 0 -0.381232 -0.829599 -0.354764 7 1 0 -0.523129 -1.835855 0.042040 8 1 0 -0.497356 -0.889716 -1.437298 9 6 0 -1.584262 0.003625 0.198296 10 1 0 -1.310567 0.323005 1.213061 11 6 0 -2.863152 -0.821060 0.207035 12 1 0 -2.783787 -1.640575 0.921036 13 1 0 -3.055030 -1.233854 -0.782927 14 1 0 -3.710190 -0.199556 0.491186 15 6 0 1.365065 -0.479393 1.466357 16 1 0 1.271226 -1.515412 1.791374 17 1 0 0.707112 0.138015 2.070784 18 1 0 2.386551 -0.150307 1.647180 19 8 0 1.328427 0.933553 -0.527348 20 8 0 0.756674 1.948527 0.286652 21 1 0 -0.129612 2.037016 -0.098948 22 8 0 -1.671638 1.096885 -0.611333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2626840 1.1976802 0.9922578 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 513.0447819269 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 = 513.0299501460 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003709 -0.000624 -0.003448 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) = -462.014858723 A.U. after 18 cycles NFock= 18 Conv=0.48D-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 0.000011200 0.000045898 -0.000373315 2 6 -0.000133996 0.000647603 -0.000133649 3 1 -0.000181291 -0.000238899 0.000239808 4 1 0.000391947 0.000114678 0.000101563 5 6 -0.000747148 0.000509509 0.000396955 6 6 0.000049667 -0.000075510 -0.000014542 7 1 -0.000180226 -0.000338984 0.000210625 8 1 -0.000041458 -0.000004896 -0.000418122 9 6 0.000184337 0.000167430 0.000452479 10 1 0.000272634 -0.000002267 0.000649451 11 6 0.000406702 -0.000095406 -0.000267907 12 1 0.000125662 -0.000271155 0.000251523 13 1 -0.000177873 -0.000213466 -0.000366472 14 1 -0.000169335 0.000338180 0.000072856 15 6 -0.000128031 0.000333364 -0.000462717 16 1 -0.000106552 -0.000329534 0.000165582 17 1 -0.000692909 0.000562661 0.000194945 18 1 0.000411364 0.000139792 -0.000059128 19 8 -0.000095114 0.000256349 -0.001194075 20 8 0.001954130 -0.000484449 0.002511777 21 1 -0.000385641 -0.001254293 -0.001432328 22 8 -0.000768070 0.000193396 -0.000525308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511777 RMS 0.000575388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003593737 RMS 0.000605290 Search for a local minimum. Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -2.50D-04 DEPred=-3.90D-04 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 9.95D-02 DXNew= 8.4090D-02 2.9859D-01 Trust test= 6.42D-01 RLast= 9.95D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00255 0.00335 0.00344 0.00364 Eigenvalues --- 0.01668 0.03143 0.04220 0.04449 0.04783 Eigenvalues --- 0.04946 0.05440 0.05557 0.05598 0.05600 Eigenvalues --- 0.05625 0.05646 0.05728 0.05996 0.08008 Eigenvalues --- 0.09220 0.09275 0.13193 0.15883 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16167 0.16291 0.17328 Eigenvalues --- 0.18305 0.23381 0.25377 0.26915 0.28221 Eigenvalues --- 0.28797 0.29222 0.31754 0.33332 0.33973 Eigenvalues --- 0.34057 0.34082 0.34147 0.34161 0.34184 Eigenvalues --- 0.34222 0.34262 0.34318 0.34498 0.34603 Eigenvalues --- 0.37583 0.42435 0.45460 0.49378 0.51290 RFO step: Lambda=-1.16021193D-04 EMin= 2.50855573D-03 Quartic linear search produced a step of -0.26035. Iteration 1 RMS(Cart)= 0.02417127 RMS(Int)= 0.00019942 Iteration 2 RMS(Cart)= 0.00037448 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05791 0.00037 -0.00075 0.00215 0.00140 2.05931 R2 2.05831 0.00031 -0.00064 0.00189 0.00125 2.05956 R3 2.05580 0.00042 -0.00070 0.00218 0.00148 2.05727 R4 2.88602 -0.00019 -0.00248 0.00375 0.00127 2.88730 R5 2.90578 0.00036 -0.00310 0.00476 0.00166 2.90744 R6 2.87878 -0.00030 -0.00313 0.00415 0.00103 2.87981 R7 2.70427 -0.00102 -0.00153 0.00103 -0.00050 2.70377 R8 2.06157 0.00041 -0.00067 0.00214 0.00147 2.06304 R9 2.06056 0.00042 -0.00071 0.00213 0.00142 2.06199 R10 2.95633 0.00025 -0.00265 0.00496 0.00231 2.95864 R11 2.07583 0.00067 -0.00074 0.00269 0.00195 2.07778 R12 2.87570 -0.00003 -0.00234 0.00384 0.00150 2.87720 R13 2.57610 0.00052 -0.00058 0.00231 0.00173 2.57783 R14 2.05946 0.00038 -0.00079 0.00227 0.00148 2.06094 R15 2.05906 0.00045 -0.00074 0.00229 0.00155 2.06060 R16 2.05666 0.00035 -0.00072 0.00210 0.00137 2.05804 R17 2.05952 0.00037 -0.00063 0.00200 0.00137 2.06089 R18 2.05227 0.00085 -0.00045 0.00266 0.00221 2.05448 R19 2.05662 0.00042 -0.00073 0.00221 0.00149 2.05810 R20 2.68559 -0.00128 -0.00080 0.00073 -0.00007 2.68552 R21 1.83412 0.00081 -0.00099 0.00320 0.00221 1.83633 A1 1.89583 0.00011 0.00056 -0.00031 0.00025 1.89608 A2 1.89486 -0.00003 0.00069 -0.00093 -0.00024 1.89462 A3 1.92779 0.00014 -0.00043 0.00147 0.00104 1.92883 A4 1.89792 0.00012 0.00055 -0.00062 -0.00007 1.89785 A5 1.92648 -0.00034 -0.00090 -0.00027 -0.00117 1.92530 A6 1.92029 0.00001 -0.00042 0.00061 0.00020 1.92048 A7 1.87895 -0.00017 0.00032 0.00205 0.00237 1.88132 A8 1.92252 0.00082 0.00102 0.00207 0.00310 1.92562 A9 1.78399 -0.00043 -0.00058 -0.00063 -0.00121 1.78278 A10 1.96597 -0.00058 -0.00075 -0.00108 -0.00183 1.96414 A11 1.95489 0.00105 0.00099 0.00105 0.00203 1.95692 A12 1.94754 -0.00063 -0.00090 -0.00312 -0.00402 1.94352 A13 1.89069 -0.00020 -0.00078 -0.00006 -0.00083 1.88986 A14 1.90850 -0.00002 0.00126 0.00063 0.00189 1.91039 A15 2.07264 0.00051 -0.00111 0.00008 -0.00103 2.07161 A16 1.87172 0.00009 0.00109 -0.00109 0.00000 1.87171 A17 1.83657 -0.00038 -0.00152 -0.00086 -0.00238 1.83420 A18 1.87386 -0.00004 0.00116 0.00110 0.00225 1.87611 A19 1.86485 0.00006 0.00046 -0.00124 -0.00077 1.86408 A20 1.93870 -0.00074 -0.00154 -0.00027 -0.00180 1.93690 A21 1.84052 0.00075 0.00026 0.00159 0.00186 1.84238 A22 1.94084 0.00025 0.00084 -0.00105 -0.00022 1.94062 A23 1.90864 0.00012 0.00104 0.00078 0.00182 1.91046 A24 1.96509 -0.00039 -0.00102 0.00025 -0.00077 1.96432 A25 1.92845 -0.00012 -0.00054 0.00033 -0.00021 1.92824 A26 1.92632 0.00023 -0.00016 0.00147 0.00131 1.92764 A27 1.92421 -0.00026 -0.00065 -0.00040 -0.00104 1.92316 A28 1.89989 -0.00002 0.00045 -0.00049 -0.00004 1.89985 A29 1.89130 0.00016 0.00046 -0.00028 0.00018 1.89148 A30 1.89283 0.00002 0.00047 -0.00069 -0.00022 1.89262 A31 1.91581 0.00016 -0.00029 0.00128 0.00100 1.91681 A32 1.95908 -0.00048 -0.00150 -0.00022 -0.00172 1.95736 A33 1.91355 -0.00010 -0.00053 0.00052 -0.00002 1.91353 A34 1.89894 0.00012 0.00066 -0.00075 -0.00009 1.89885 A35 1.89517 0.00006 0.00081 -0.00037 0.00044 1.89561 A36 1.87996 0.00025 0.00094 -0.00051 0.00043 1.88039 A37 1.95161 -0.00359 -0.00465 -0.00489 -0.00955 1.94206 A38 1.77719 -0.00323 -0.00637 -0.00607 -0.01244 1.76475 D1 1.09256 0.00040 0.00111 -0.00071 0.00039 1.09295 D2 -3.04087 0.00008 0.00103 0.00058 0.00161 -3.03927 D3 -0.96895 -0.00051 0.00013 -0.00244 -0.00231 -0.97126 D4 -1.00430 0.00039 0.00126 -0.00109 0.00017 -1.00413 D5 1.14545 0.00007 0.00119 0.00019 0.00138 1.14683 D6 -3.06582 -0.00052 0.00029 -0.00283 -0.00253 -3.06835 D7 -3.09894 0.00045 0.00142 -0.00054 0.00088 -3.09807 D8 -0.94919 0.00013 0.00134 0.00075 0.00209 -0.94710 D9 1.12273 -0.00046 0.00045 -0.00228 -0.00183 1.12090 D10 1.17648 0.00021 -0.00052 -0.03490 -0.03542 1.14106 D11 -0.85802 0.00022 -0.00207 -0.03391 -0.03598 -0.89400 D12 -3.01534 -0.00011 -0.00393 -0.03605 -0.03998 -3.05533 D13 -0.94645 -0.00033 -0.00155 -0.03823 -0.03978 -0.98623 D14 -2.98095 -0.00032 -0.00310 -0.03724 -0.04034 -3.02129 D15 1.14491 -0.00065 -0.00496 -0.03938 -0.04434 1.10057 D16 3.12427 0.00013 -0.00053 -0.03397 -0.03450 3.08977 D17 1.08978 0.00014 -0.00208 -0.03298 -0.03506 1.05472 D18 -1.06755 -0.00019 -0.00394 -0.03512 -0.03906 -1.10661 D19 -1.04032 -0.00019 -0.00110 -0.00313 -0.00423 -1.04456 D20 3.12871 -0.00014 -0.00074 -0.00292 -0.00367 3.12504 D21 1.04007 -0.00008 -0.00060 -0.00249 -0.00309 1.03698 D22 1.05769 -0.00023 -0.00048 0.00020 -0.00028 1.05741 D23 -1.05647 -0.00017 -0.00012 0.00041 0.00029 -1.05618 D24 3.13809 -0.00011 0.00002 0.00085 0.00086 3.13895 D25 -3.00912 0.00021 -0.00049 -0.00181 -0.00229 -3.01141 D26 1.15991 0.00027 -0.00013 -0.00160 -0.00173 1.15819 D27 -0.92872 0.00032 0.00001 -0.00117 -0.00115 -0.92987 D28 -2.91385 0.00041 0.00800 0.00367 0.01167 -2.90219 D29 1.36266 0.00039 0.00752 0.00119 0.00871 1.37136 D30 -0.85972 0.00083 0.00846 0.00432 0.01279 -0.84693 D31 -0.66924 0.00012 0.00619 0.00661 0.01280 -0.65644 D32 -2.78887 0.00022 0.00578 0.00884 0.01462 -2.77425 D33 1.36053 0.00064 0.00772 0.00769 0.01541 1.37594 D34 1.44971 -0.00012 0.00324 0.00588 0.00912 1.45883 D35 -0.66993 -0.00002 0.00284 0.00811 0.01095 -0.65898 D36 -2.80371 0.00040 0.00478 0.00696 0.01173 -2.79198 D37 -2.84355 -0.00021 0.00428 0.00472 0.00900 -2.83455 D38 1.32000 -0.00011 0.00387 0.00695 0.01082 1.33082 D39 -0.81378 0.00031 0.00581 0.00580 0.01161 -0.80217 D40 1.15779 -0.00012 -0.00036 -0.00018 -0.00054 1.15725 D41 -0.94447 -0.00016 -0.00047 -0.00075 -0.00122 -0.94569 D42 -3.03520 -0.00017 -0.00054 -0.00058 -0.00112 -3.03632 D43 -0.91673 0.00013 -0.00048 0.00223 0.00175 -0.91497 D44 -3.01899 0.00009 -0.00059 0.00167 0.00108 -3.01791 D45 1.17346 0.00008 -0.00066 0.00184 0.00118 1.17464 D46 -3.06566 0.00007 -0.00172 0.00182 0.00010 -3.06556 D47 1.11526 0.00002 -0.00183 0.00126 -0.00058 1.11469 D48 -0.97547 0.00002 -0.00190 0.00143 -0.00048 -0.97595 D49 -1.53754 0.00014 0.00174 0.00512 0.00686 -1.53069 Item Value Threshold Converged? Maximum Force 0.003594 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.083566 0.001800 NO RMS Displacement 0.024194 0.001200 NO Predicted change in Energy=-9.445252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.870451 -1.144765 -1.875270 2 6 0 2.011959 -1.271415 -0.802205 3 1 0 1.842730 -2.318042 -0.549709 4 1 0 3.040650 -1.014090 -0.555703 5 6 0 1.047884 -0.375899 -0.025631 6 6 0 -0.384879 -0.823687 -0.363007 7 1 0 -0.527435 -1.834917 0.022907 8 1 0 -0.505260 -0.871040 -1.446467 9 6 0 -1.585152 0.003575 0.208161 10 1 0 -1.300629 0.317436 1.222789 11 6 0 -2.860434 -0.827974 0.226643 12 1 0 -2.768739 -1.651511 0.935721 13 1 0 -3.063057 -1.236665 -0.763782 14 1 0 -3.707075 -0.211117 0.524553 15 6 0 1.345660 -0.446599 1.467249 16 1 0 1.236484 -1.473459 1.817956 17 1 0 0.685994 0.193757 2.047553 18 1 0 2.369073 -0.123159 1.652056 19 8 0 1.346622 0.919029 -0.555750 20 8 0 0.783617 1.947380 0.247423 21 1 0 -0.102147 2.027121 -0.144180 22 8 0 -1.688099 1.101344 -0.595053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089740 0.000000 3 H 1.770440 1.089872 0.000000 4 H 1.768531 1.088662 1.770688 0.000000 5 C 2.165395 1.527892 2.162951 2.158560 0.000000 6 C 2.734327 2.477536 2.688903 3.436224 1.538553 7 H 3.135163 2.728895 2.485756 3.706721 2.147724 8 H 2.429568 2.629024 2.900181 3.658881 2.162451 9 C 4.195303 3.947866 4.208878 4.797622 2.670494 10 H 4.668163 4.195030 4.468579 4.876751 2.748595 11 C 5.186489 4.999538 4.994275 5.955628 3.942456 12 H 5.447986 5.100974 4.890442 6.031555 4.137390 13 H 5.057999 5.075280 5.028116 6.111308 4.264460 14 H 6.143260 5.965892 6.032704 6.880663 4.789519 15 C 3.454747 2.504935 2.795979 2.699513 1.523930 16 H 3.761631 2.739968 2.585864 3.016669 2.153838 17 H 4.310814 3.467856 3.793803 3.712174 2.180267 18 H 3.705986 2.733024 3.153144 2.473656 2.150361 19 O 2.504949 2.302489 3.274872 2.570346 1.430772 20 O 3.904919 3.601553 4.466650 3.809136 2.354150 21 H 4.116877 3.972754 4.777807 4.392663 2.666670 22 O 4.398550 4.400378 4.915386 5.180510 3.161027 6 7 8 9 10 6 C 0.000000 7 H 1.091714 0.000000 8 H 1.091156 1.757444 0.000000 9 C 1.565647 2.129117 2.160767 0.000000 10 H 2.157662 2.582667 3.028203 1.099514 0.000000 11 C 2.544814 2.549182 2.889290 1.522550 2.176525 12 H 2.838094 2.426996 3.377468 2.160910 2.472753 13 H 2.739308 2.721427 2.672464 2.160341 3.076987 14 H 3.492849 3.605341 3.817334 2.156097 2.560837 15 C 2.546919 2.742633 3.477902 3.221431 2.765204 16 H 2.794211 2.542492 3.748738 3.568571 3.162035 17 H 2.827146 3.112414 3.842012 2.928760 2.154577 18 H 3.483600 3.738182 4.292081 4.211507 3.720901 19 O 2.464204 3.380999 2.725287 3.164951 3.245466 20 O 3.068684 4.009369 3.531850 3.064472 2.819954 21 H 2.873139 3.888975 3.202779 2.533414 2.495593 22 O 2.336231 3.217242 2.452410 1.364129 2.017225 11 12 13 14 15 11 C 0.000000 12 H 1.090602 0.000000 13 H 1.090425 1.773988 0.000000 14 H 1.089066 1.767560 1.768139 0.000000 15 C 4.401793 4.320025 5.003848 5.145315 0.000000 16 H 4.442259 4.105101 5.020706 5.263570 1.090575 17 H 4.115434 4.071408 4.899499 4.667173 1.087183 18 H 5.465923 5.407967 6.048488 6.180500 1.089101 19 O 4.622065 5.076255 4.912796 5.290004 2.440793 20 O 4.580626 5.103431 5.094859 4.990214 2.744997 21 H 3.987132 4.670036 4.450078 4.295628 3.288182 22 O 2.402462 3.330055 2.717585 2.655624 3.981572 16 17 18 19 20 16 H 0.000000 17 H 1.770695 0.000000 18 H 1.770195 1.757728 0.000000 19 O 3.372033 2.782020 2.646879 0.000000 20 O 3.791279 2.514994 2.962059 1.421115 0.000000 21 H 4.230362 2.964132 3.735919 1.869810 0.971745 22 O 4.583166 3.666524 4.796827 3.040447 2.744982 21 22 21 H 0.000000 22 O 1.890924 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 1.878178 -1.132942 -1.872529 2 6 0 2.011723 -1.270722 -0.799814 3 1 0 1.836669 -2.319108 -0.558852 4 1 0 3.039669 -1.019916 -0.543670 5 6 0 1.045762 -0.379092 -0.021116 6 6 0 -0.386351 -0.817854 -0.372805 7 1 0 -0.535524 -1.832266 0.002099 8 1 0 -0.499376 -0.854049 -1.457488 9 6 0 -1.587340 0.008486 0.198194 10 1 0 -1.308663 0.311202 1.217818 11 6 0 -2.865947 -0.818147 0.199633 12 1 0 -2.782394 -1.648990 0.901154 13 1 0 -3.063264 -1.216250 -0.796162 14 1 0 -3.712232 -0.200907 0.497760 15 6 0 1.332867 -0.465682 1.473017 16 1 0 1.217257 -1.495507 1.812794 17 1 0 0.671678 0.171531 2.055043 18 1 0 2.356221 -0.148134 1.668087 19 8 0 1.353219 0.919805 -0.536332 20 8 0 0.788648 1.942412 0.273052 21 1 0 -0.094054 2.029516 -0.123862 22 8 0 -1.680422 1.114518 -0.594825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2646133 1.1952948 0.9892873 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 512.7574348335 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 = 512.7425858910 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002309 0.002052 0.003215 Ang= 0.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.014913147 A.U. after 17 cycles NFock= 17 Conv=0.66D-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 -0.000045090 0.000014126 0.000114097 2 6 -0.000352890 0.000017838 0.000136695 3 1 0.000027348 0.000102087 0.000006453 4 1 -0.000166745 0.000075022 0.000006865 5 6 0.000103999 0.000008821 0.000284905 6 6 0.000172913 0.000119313 0.000101964 7 1 0.000030916 0.000148839 0.000013590 8 1 0.000167351 0.000019573 0.000079290 9 6 -0.000246347 -0.000133061 -0.000443628 10 1 -0.000055650 0.000126962 -0.000268945 11 6 0.000202352 0.000069024 0.000120882 12 1 0.000004508 0.000078119 -0.000087511 13 1 0.000051172 0.000048559 0.000106356 14 1 0.000115960 -0.000001562 -0.000040596 15 6 0.000038757 -0.000174689 -0.000143960 16 1 -0.000030674 0.000028171 -0.000047580 17 1 0.000247528 -0.000083229 -0.000133292 18 1 -0.000106146 -0.000046549 -0.000108269 19 8 0.000078037 -0.000370666 -0.000053430 20 8 -0.000552588 -0.000001257 -0.000419790 21 1 0.000054010 0.000206425 0.000563662 22 8 0.000261278 -0.000251866 0.000212241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563662 RMS 0.000183239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928944 RMS 0.000214557 Search for a local minimum. Step number 8 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -5.44D-05 DEPred=-9.45D-05 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.4142D-01 3.7277D-01 Trust test= 5.76D-01 RLast= 1.24D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00251 0.00306 0.00334 0.00344 0.00423 Eigenvalues --- 0.01658 0.03201 0.04375 0.04471 0.04804 Eigenvalues --- 0.04942 0.05440 0.05551 0.05593 0.05603 Eigenvalues --- 0.05650 0.05705 0.05740 0.05974 0.08056 Eigenvalues --- 0.09208 0.09259 0.13147 0.15856 0.15955 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16024 0.16222 0.16267 0.17542 Eigenvalues --- 0.19973 0.23465 0.25384 0.27272 0.28623 Eigenvalues --- 0.29075 0.29531 0.31718 0.33329 0.33965 Eigenvalues --- 0.33990 0.34070 0.34147 0.34163 0.34171 Eigenvalues --- 0.34213 0.34243 0.34307 0.34382 0.34608 Eigenvalues --- 0.37708 0.42570 0.44926 0.49893 0.51939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.10580451D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70378 0.29622 Iteration 1 RMS(Cart)= 0.01355799 RMS(Int)= 0.00006827 Iteration 2 RMS(Cart)= 0.00011226 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05931 -0.00010 -0.00042 0.00023 -0.00019 2.05912 R2 2.05956 -0.00010 -0.00037 0.00019 -0.00018 2.05938 R3 2.05727 -0.00014 -0.00044 0.00021 -0.00023 2.05704 R4 2.88730 -0.00060 -0.00038 -0.00124 -0.00162 2.88568 R5 2.90744 -0.00067 -0.00049 -0.00133 -0.00182 2.90562 R6 2.87981 -0.00038 -0.00030 -0.00094 -0.00124 2.87857 R7 2.70377 -0.00027 0.00015 -0.00065 -0.00051 2.70326 R8 2.06304 -0.00014 -0.00044 0.00021 -0.00023 2.06281 R9 2.06199 -0.00010 -0.00042 0.00025 -0.00017 2.06182 R10 2.95864 -0.00044 -0.00069 -0.00064 -0.00133 2.95732 R11 2.07778 -0.00023 -0.00058 0.00026 -0.00032 2.07746 R12 2.87720 -0.00042 -0.00044 -0.00071 -0.00116 2.87604 R13 2.57783 -0.00035 -0.00051 0.00009 -0.00043 2.57741 R14 2.06094 -0.00011 -0.00044 0.00023 -0.00021 2.06073 R15 2.06060 -0.00012 -0.00046 0.00025 -0.00021 2.06040 R16 2.05804 -0.00010 -0.00041 0.00022 -0.00019 2.05785 R17 2.06089 -0.00004 -0.00041 0.00035 -0.00006 2.06083 R18 2.05448 -0.00027 -0.00065 0.00032 -0.00033 2.05415 R19 2.05810 -0.00013 -0.00044 0.00021 -0.00023 2.05787 R20 2.68552 0.00043 0.00002 0.00034 0.00036 2.68587 R21 1.83633 -0.00026 -0.00065 0.00045 -0.00021 1.83613 A1 1.89608 0.00004 -0.00007 0.00047 0.00040 1.89648 A2 1.89462 0.00009 0.00007 0.00021 0.00028 1.89490 A3 1.92883 -0.00006 -0.00031 0.00008 -0.00023 1.92860 A4 1.89785 0.00007 0.00002 0.00035 0.00037 1.89821 A5 1.92530 0.00003 0.00035 -0.00044 -0.00009 1.92521 A6 1.92048 -0.00015 -0.00006 -0.00064 -0.00070 1.91978 A7 1.88132 -0.00019 -0.00070 -0.00026 -0.00096 1.88036 A8 1.92562 -0.00027 -0.00092 0.00055 -0.00037 1.92525 A9 1.78278 0.00031 0.00036 -0.00013 0.00022 1.78300 A10 1.96414 0.00047 0.00054 0.00062 0.00116 1.96530 A11 1.95692 -0.00041 -0.00060 -0.00038 -0.00098 1.95595 A12 1.94352 0.00005 0.00119 -0.00045 0.00074 1.94426 A13 1.88986 -0.00001 0.00025 0.00060 0.00084 1.89070 A14 1.91039 -0.00007 -0.00056 -0.00060 -0.00116 1.90923 A15 2.07161 -0.00006 0.00030 -0.00102 -0.00072 2.07089 A16 1.87171 0.00002 0.00000 0.00064 0.00064 1.87235 A17 1.83420 0.00019 0.00070 0.00020 0.00091 1.83510 A18 1.87611 -0.00005 -0.00067 0.00038 -0.00028 1.87583 A19 1.86408 0.00003 0.00023 0.00002 0.00025 1.86432 A20 1.93690 0.00014 0.00053 -0.00037 0.00016 1.93706 A21 1.84238 -0.00026 -0.00055 -0.00013 -0.00068 1.84170 A22 1.94062 -0.00005 0.00007 0.00021 0.00027 1.94089 A23 1.91046 -0.00007 -0.00054 -0.00031 -0.00085 1.90961 A24 1.96432 0.00019 0.00023 0.00054 0.00076 1.96509 A25 1.92824 0.00001 0.00006 -0.00014 -0.00008 1.92817 A26 1.92764 -0.00003 -0.00039 0.00035 -0.00003 1.92760 A27 1.92316 -0.00008 0.00031 -0.00084 -0.00053 1.92263 A28 1.89985 0.00001 0.00001 0.00011 0.00012 1.89997 A29 1.89148 0.00005 -0.00005 0.00040 0.00035 1.89183 A30 1.89262 0.00005 0.00006 0.00012 0.00019 1.89281 A31 1.91681 -0.00004 -0.00030 0.00027 -0.00003 1.91678 A32 1.95736 0.00007 0.00051 -0.00058 -0.00008 1.95728 A33 1.91353 -0.00014 0.00001 -0.00076 -0.00075 1.91278 A34 1.89885 0.00003 0.00003 0.00043 0.00046 1.89931 A35 1.89561 0.00007 -0.00013 0.00047 0.00034 1.89595 A36 1.88039 0.00001 -0.00013 0.00021 0.00008 1.88047 A37 1.94206 -0.00040 0.00283 -0.00404 -0.00121 1.94085 A38 1.76475 0.00093 0.00369 -0.00265 0.00103 1.76578 D1 1.09295 -0.00023 -0.00012 -0.00454 -0.00465 1.08830 D2 -3.03927 0.00006 -0.00048 -0.00359 -0.00407 -3.04334 D3 -0.97126 0.00016 0.00068 -0.00394 -0.00325 -0.97452 D4 -1.00413 -0.00026 -0.00005 -0.00489 -0.00494 -1.00908 D5 1.14683 0.00004 -0.00041 -0.00395 -0.00436 1.14247 D6 -3.06835 0.00014 0.00075 -0.00430 -0.00355 -3.07190 D7 -3.09807 -0.00026 -0.00026 -0.00464 -0.00489 -3.10296 D8 -0.94710 0.00003 -0.00062 -0.00369 -0.00431 -0.95142 D9 1.12090 0.00013 0.00054 -0.00404 -0.00350 1.11740 D10 1.14106 0.00002 0.01049 0.01114 0.02163 1.16269 D11 -0.89400 0.00004 0.01066 0.01038 0.02104 -0.87297 D12 -3.05533 0.00022 0.01184 0.01119 0.02304 -3.03229 D13 -0.98623 0.00019 0.01178 0.01023 0.02201 -0.96421 D14 -3.02129 0.00021 0.01195 0.00947 0.02142 -2.99987 D15 1.10057 0.00039 0.01313 0.01028 0.02342 1.12399 D16 3.08977 0.00008 0.01022 0.01064 0.02086 3.11064 D17 1.05472 0.00009 0.01039 0.00988 0.02027 1.07498 D18 -1.10661 0.00027 0.01157 0.01070 0.02227 -1.08434 D19 -1.04456 0.00011 0.00125 -0.00634 -0.00508 -1.04964 D20 3.12504 0.00005 0.00109 -0.00668 -0.00559 3.11944 D21 1.03698 0.00009 0.00092 -0.00605 -0.00514 1.03184 D22 1.05741 0.00000 0.00008 -0.00586 -0.00578 1.05163 D23 -1.05618 -0.00006 -0.00009 -0.00621 -0.00629 -1.06247 D24 3.13895 -0.00002 -0.00026 -0.00558 -0.00584 3.13312 D25 -3.01141 -0.00013 0.00068 -0.00624 -0.00556 -3.01697 D26 1.15819 -0.00019 0.00051 -0.00658 -0.00607 1.15211 D27 -0.92987 -0.00015 0.00034 -0.00596 -0.00562 -0.93549 D28 -2.90219 0.00002 -0.00346 0.00149 -0.00197 -2.90415 D29 1.37136 0.00024 -0.00258 0.00202 -0.00056 1.37081 D30 -0.84693 -0.00011 -0.00379 0.00185 -0.00194 -0.84887 D31 -0.65644 0.00001 -0.00379 0.00032 -0.00347 -0.65991 D32 -2.77425 -0.00003 -0.00433 0.00028 -0.00405 -2.77831 D33 1.37594 -0.00018 -0.00456 -0.00008 -0.00465 1.37129 D34 1.45883 0.00010 -0.00270 0.00061 -0.00210 1.45673 D35 -0.65898 0.00006 -0.00324 0.00056 -0.00268 -0.66167 D36 -2.79198 -0.00008 -0.00348 0.00020 -0.00328 -2.79526 D37 -2.83455 0.00019 -0.00267 0.00159 -0.00108 -2.83562 D38 1.33082 0.00015 -0.00321 0.00154 -0.00166 1.32916 D39 -0.80217 0.00001 -0.00344 0.00118 -0.00225 -0.80442 D40 1.15725 0.00007 0.00016 0.00035 0.00051 1.15776 D41 -0.94569 0.00007 0.00036 0.00007 0.00043 -0.94525 D42 -3.03632 0.00008 0.00033 0.00023 0.00056 -3.03576 D43 -0.91497 -0.00003 -0.00052 0.00044 -0.00008 -0.91506 D44 -3.01791 -0.00003 -0.00032 0.00016 -0.00016 -3.01807 D45 1.17464 -0.00002 -0.00035 0.00031 -0.00003 1.17460 D46 -3.06556 -0.00004 -0.00003 0.00029 0.00026 -3.06530 D47 1.11469 -0.00004 0.00017 0.00001 0.00018 1.11487 D48 -0.97595 -0.00003 0.00014 0.00017 0.00031 -0.97564 D49 -1.53069 0.00036 -0.00203 -0.01227 -0.01430 -1.54498 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.045596 0.001800 NO RMS Displacement 0.013561 0.001200 NO Predicted change in Energy=-2.048852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.860318 -1.137258 -1.878127 2 6 0 2.010685 -1.265155 -0.806518 3 1 0 1.850279 -2.313201 -0.554551 4 1 0 3.039096 -1.000911 -0.566798 5 6 0 1.047065 -0.377914 -0.021612 6 6 0 -0.383945 -0.830770 -0.355238 7 1 0 -0.528107 -1.835908 0.045374 8 1 0 -0.500760 -0.893726 -1.438205 9 6 0 -1.584379 0.006328 0.199085 10 1 0 -1.303733 0.333797 1.210301 11 6 0 -2.861187 -0.821608 0.223097 12 1 0 -2.774709 -1.635286 0.943942 13 1 0 -3.060112 -1.243467 -0.762423 14 1 0 -3.707334 -0.198301 0.508353 15 6 0 1.352852 -0.454276 1.468697 16 1 0 1.245003 -1.482346 1.816154 17 1 0 0.697152 0.184604 2.054765 18 1 0 2.377455 -0.132053 1.648252 19 8 0 1.336358 0.920420 -0.547900 20 8 0 0.769720 1.941480 0.262324 21 1 0 -0.113435 2.027547 -0.133536 22 8 0 -1.680066 1.093304 -0.619182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089640 0.000000 3 H 1.770535 1.089778 0.000000 4 H 1.768529 1.088540 1.770746 0.000000 5 C 2.164402 1.527036 2.162062 2.157207 0.000000 6 C 2.729440 2.475197 2.688696 3.433791 1.537587 7 H 3.145241 2.738055 2.498888 3.714420 2.147417 8 H 2.414027 2.616170 2.884985 3.647111 2.160685 9 C 4.181930 3.943652 4.212488 4.793499 2.668491 10 H 4.659786 4.196376 4.479854 4.878493 2.747797 11 C 5.177585 4.999198 5.002749 5.955621 3.940961 12 H 5.449365 5.108924 4.908724 6.040290 4.137540 13 H 5.046454 5.071035 5.029859 6.107163 4.262263 14 H 6.129900 5.963456 6.040664 6.878550 4.787215 15 C 3.453291 2.503372 2.792233 2.699161 1.523271 16 H 3.761039 2.740775 2.583974 3.021426 2.153215 17 H 4.309050 3.466137 3.791735 3.709817 2.179496 18 H 3.703136 2.728430 3.144464 2.469641 2.149146 19 O 2.505610 2.301812 3.274212 2.567331 1.430504 20 O 3.905069 3.600684 4.465109 3.807253 2.353110 21 H 4.117680 3.975761 4.782835 4.392918 2.673112 22 O 4.369745 4.383956 4.906301 5.163233 3.155759 6 7 8 9 10 6 C 0.000000 7 H 1.091593 0.000000 8 H 1.091067 1.757687 0.000000 9 C 1.564944 2.129124 2.159872 0.000000 10 H 2.157114 2.581912 3.027568 1.099343 0.000000 11 C 2.543871 2.550226 2.887342 1.521937 2.176051 12 H 2.837405 2.427941 3.375704 2.160230 2.472247 13 H 2.738245 2.722971 2.670072 2.159693 3.076406 14 H 3.491521 3.606049 3.815078 2.155100 2.559914 15 C 2.546557 2.733635 3.475496 3.232861 2.783032 16 H 2.791589 2.530728 3.739655 3.582801 3.187709 17 H 2.829818 3.101834 3.846898 2.946305 2.176906 18 H 3.482457 3.730231 4.288412 4.220824 3.736303 19 O 2.462363 3.380170 2.731076 3.150279 3.225752 20 O 3.065566 4.000010 3.541795 3.048048 2.789715 21 H 2.879636 3.889761 3.222734 2.521832 2.468095 22 O 2.334879 3.216975 2.451500 1.363904 2.016305 11 12 13 14 15 11 C 0.000000 12 H 1.090489 0.000000 13 H 1.090315 1.773882 0.000000 14 H 1.088966 1.767612 1.768089 0.000000 15 C 4.409600 4.325149 5.007491 5.156865 0.000000 16 H 4.453673 4.116094 5.023957 5.280602 1.090544 17 H 4.126651 4.074279 4.908459 4.683749 1.087007 18 H 5.472652 5.412998 6.050927 6.190994 1.088980 19 O 4.609608 5.065383 4.904832 5.273143 2.440640 20 O 4.562859 5.081420 5.085431 4.968219 2.744999 21 H 3.974293 4.653996 4.447238 4.275807 3.297968 22 O 2.402367 3.329685 2.717635 2.655069 3.994100 16 17 18 19 20 16 H 0.000000 17 H 1.770818 0.000000 18 H 1.770291 1.757538 0.000000 19 O 3.372000 2.779186 2.648521 0.000000 20 O 3.789837 2.510921 2.967346 1.421303 0.000000 21 H 4.238632 2.973576 3.747422 1.870649 0.971636 22 O 4.595744 3.691462 4.806894 3.022216 2.738231 21 22 21 H 0.000000 22 O 1.887589 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 1.864767 -1.118732 -1.882599 2 6 0 2.012133 -1.257075 -0.811871 3 1 0 1.850176 -2.307361 -0.570447 4 1 0 3.040113 -0.996035 -0.566848 5 6 0 1.047135 -0.376610 -0.021049 6 6 0 -0.383345 -0.825004 -0.362877 7 1 0 -0.529424 -1.833830 0.027642 8 1 0 -0.497287 -0.877423 -1.446711 9 6 0 -1.584575 0.007745 0.196253 10 1 0 -1.306389 0.325217 1.211329 11 6 0 -2.862131 -0.819288 0.208847 12 1 0 -2.778278 -1.639947 0.922048 13 1 0 -3.058745 -1.231463 -0.781225 14 1 0 -3.708527 -0.198033 0.497816 15 6 0 1.348831 -0.467588 1.469272 16 1 0 1.239190 -1.498865 1.806515 17 1 0 0.692083 0.166178 2.059701 18 1 0 2.373213 -0.147989 1.654682 19 8 0 1.338929 0.926485 -0.534022 20 8 0 0.770954 1.940178 0.284474 21 1 0 -0.111058 2.030812 -0.112915 22 8 0 -1.677148 1.102635 -0.611757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2670548 1.1968562 0.9924973 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 513.1001207685 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 = 513.0852755961 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000277 -0.001111 -0.001846 Ang= -0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.014931107 A.U. after 17 cycles NFock= 17 Conv=0.37D-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 0.000017262 -0.000013392 0.000048996 2 6 -0.000024436 -0.000049364 0.000035207 3 1 0.000013419 0.000028306 -0.000013147 4 1 -0.000033543 -0.000015217 -0.000004371 5 6 0.000028149 -0.000006132 -0.000072326 6 6 -0.000015930 -0.000021395 -0.000012208 7 1 0.000002790 0.000048468 -0.000026745 8 1 -0.000016112 0.000002493 0.000044806 9 6 0.000020524 0.000013521 0.000019732 10 1 0.000012763 -0.000018085 -0.000024119 11 6 0.000005947 0.000037190 -0.000034922 12 1 0.000020624 0.000052655 -0.000036833 13 1 -0.000000044 0.000010124 0.000043141 14 1 0.000021526 -0.000026263 -0.000015021 15 6 0.000002043 -0.000081379 0.000038551 16 1 0.000015511 0.000049186 -0.000021670 17 1 0.000012914 -0.000051011 -0.000078371 18 1 -0.000021939 -0.000023351 0.000002912 19 8 -0.000015301 -0.000007663 0.000140246 20 8 -0.000071936 0.000280066 -0.000180449 21 1 0.000111127 -0.000090163 0.000122181 22 8 -0.000085358 -0.000118594 0.000024411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280066 RMS 0.000061450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452733 RMS 0.000062172 Search for a local minimum. Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -1.80D-05 DEPred=-2.05D-05 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 2.3784D-01 2.1310D-01 Trust test= 8.77D-01 RLast= 7.10D-02 DXMaxT set to 2.13D-01 ITU= 1 1 1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00249 0.00311 0.00338 0.00344 0.00487 Eigenvalues --- 0.01804 0.03213 0.04298 0.04461 0.04779 Eigenvalues --- 0.04968 0.05461 0.05555 0.05596 0.05609 Eigenvalues --- 0.05655 0.05688 0.05726 0.06110 0.08065 Eigenvalues --- 0.09205 0.09285 0.13224 0.15769 0.15922 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16022 0.16257 0.16456 0.17536 Eigenvalues --- 0.19907 0.23453 0.25365 0.27162 0.28427 Eigenvalues --- 0.29070 0.29376 0.32058 0.33299 0.33963 Eigenvalues --- 0.34006 0.34073 0.34148 0.34155 0.34172 Eigenvalues --- 0.34222 0.34235 0.34299 0.34346 0.34529 Eigenvalues --- 0.37560 0.42985 0.47115 0.49698 0.52291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-9.81148912D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.74296 0.17060 0.08644 Iteration 1 RMS(Cart)= 0.00232922 RMS(Int)= 0.00000510 Iteration 2 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05912 -0.00005 -0.00007 -0.00008 -0.00015 2.05897 R2 2.05938 -0.00003 -0.00006 -0.00004 -0.00011 2.05928 R3 2.05704 -0.00004 -0.00007 -0.00005 -0.00012 2.05692 R4 2.88568 -0.00002 0.00031 -0.00054 -0.00023 2.88545 R5 2.90562 0.00004 0.00033 -0.00044 -0.00011 2.90551 R6 2.87857 -0.00005 0.00023 -0.00047 -0.00024 2.87833 R7 2.70326 0.00014 0.00017 0.00007 0.00025 2.70351 R8 2.06281 -0.00005 -0.00007 -0.00010 -0.00016 2.06265 R9 2.06182 -0.00004 -0.00008 -0.00005 -0.00013 2.06169 R10 2.95732 -0.00003 0.00014 -0.00041 -0.00027 2.95705 R11 2.07746 -0.00002 -0.00009 -0.00001 -0.00010 2.07736 R12 2.87604 -0.00008 0.00017 -0.00050 -0.00033 2.87572 R13 2.57741 -0.00010 -0.00004 -0.00020 -0.00024 2.57716 R14 2.06073 -0.00006 -0.00007 -0.00010 -0.00018 2.06055 R15 2.06040 -0.00004 -0.00008 -0.00005 -0.00013 2.06026 R16 2.05785 -0.00004 -0.00007 -0.00005 -0.00012 2.05773 R17 2.06083 -0.00005 -0.00010 -0.00004 -0.00015 2.06068 R18 2.05415 -0.00008 -0.00011 -0.00013 -0.00023 2.05391 R19 2.05787 -0.00003 -0.00007 -0.00003 -0.00010 2.05777 R20 2.68587 0.00009 -0.00009 0.00019 0.00011 2.68598 R21 1.83613 -0.00016 -0.00014 -0.00014 -0.00027 1.83585 A1 1.89648 -0.00001 -0.00012 0.00012 0.00000 1.89647 A2 1.89490 -0.00001 -0.00005 0.00005 0.00000 1.89490 A3 1.92860 0.00002 -0.00003 0.00008 0.00005 1.92866 A4 1.89821 -0.00001 -0.00009 0.00006 -0.00003 1.89818 A5 1.92521 0.00001 0.00012 -0.00006 0.00007 1.92528 A6 1.91978 0.00000 0.00016 -0.00025 -0.00009 1.91969 A7 1.88036 0.00000 0.00004 -0.00046 -0.00041 1.87995 A8 1.92525 -0.00004 -0.00017 -0.00043 -0.00060 1.92465 A9 1.78300 0.00001 0.00005 0.00010 0.00014 1.78315 A10 1.96530 -0.00003 -0.00014 -0.00009 -0.00023 1.96507 A11 1.95595 0.00003 0.00008 0.00028 0.00035 1.95630 A12 1.94426 0.00004 0.00016 0.00056 0.00072 1.94498 A13 1.89070 -0.00005 -0.00015 -0.00009 -0.00023 1.89047 A14 1.90923 0.00000 0.00014 0.00006 0.00019 1.90942 A15 2.07089 0.00011 0.00027 -0.00008 0.00019 2.07108 A16 1.87235 0.00001 -0.00016 0.00011 -0.00005 1.87230 A17 1.83510 -0.00003 -0.00003 -0.00026 -0.00029 1.83482 A18 1.87583 -0.00005 -0.00012 0.00026 0.00014 1.87597 A19 1.86432 -0.00001 0.00000 -0.00003 -0.00003 1.86429 A20 1.93706 -0.00001 0.00011 -0.00013 -0.00001 1.93704 A21 1.84170 0.00006 0.00001 0.00004 0.00006 1.84176 A22 1.94089 0.00002 -0.00005 0.00012 0.00007 1.94096 A23 1.90961 0.00003 0.00006 0.00006 0.00012 1.90973 A24 1.96509 -0.00007 -0.00013 -0.00007 -0.00020 1.96489 A25 1.92817 -0.00005 0.00004 -0.00027 -0.00024 1.92793 A26 1.92760 0.00002 -0.00010 0.00018 0.00007 1.92767 A27 1.92263 0.00002 0.00023 -0.00015 0.00007 1.92271 A28 1.89997 0.00001 -0.00003 0.00003 0.00000 1.89998 A29 1.89183 0.00001 -0.00011 0.00018 0.00007 1.89190 A30 1.89281 -0.00001 -0.00003 0.00005 0.00002 1.89282 A31 1.91678 0.00000 -0.00008 0.00002 -0.00006 1.91672 A32 1.95728 -0.00007 0.00017 -0.00043 -0.00026 1.95702 A33 1.91278 0.00003 0.00019 -0.00009 0.00010 1.91288 A34 1.89931 0.00002 -0.00011 0.00017 0.00006 1.89937 A35 1.89595 -0.00001 -0.00013 0.00011 -0.00002 1.89594 A36 1.88047 0.00003 -0.00006 0.00024 0.00019 1.88066 A37 1.94085 0.00045 0.00114 0.00053 0.00167 1.94252 A38 1.76578 -0.00002 0.00081 -0.00054 0.00027 1.76605 D1 1.08830 0.00003 0.00116 -0.00058 0.00058 1.08889 D2 -3.04334 -0.00003 0.00091 -0.00126 -0.00035 -3.04369 D3 -0.97452 0.00000 0.00104 -0.00075 0.00029 -0.97423 D4 -1.00908 0.00003 0.00126 -0.00075 0.00051 -1.00857 D5 1.14247 -0.00003 0.00100 -0.00142 -0.00042 1.14204 D6 -3.07190 0.00000 0.00113 -0.00092 0.00021 -3.07168 D7 -3.10296 0.00003 0.00118 -0.00062 0.00057 -3.10240 D8 -0.95142 -0.00003 0.00093 -0.00130 -0.00037 -0.95178 D9 1.11740 0.00000 0.00106 -0.00079 0.00027 1.11767 D10 1.16269 -0.00003 -0.00250 -0.00109 -0.00358 1.15910 D11 -0.87297 -0.00002 -0.00230 -0.00121 -0.00350 -0.87647 D12 -3.03229 -0.00004 -0.00247 -0.00156 -0.00402 -3.03631 D13 -0.96421 0.00003 -0.00222 -0.00017 -0.00239 -0.96661 D14 -2.99987 0.00005 -0.00202 -0.00029 -0.00231 -3.00218 D15 1.12399 0.00002 -0.00219 -0.00065 -0.00283 1.12116 D16 3.11064 -0.00001 -0.00238 -0.00109 -0.00347 3.10717 D17 1.07498 0.00000 -0.00218 -0.00121 -0.00339 1.07160 D18 -1.08434 -0.00003 -0.00235 -0.00156 -0.00391 -1.08825 D19 -1.04964 0.00002 0.00167 -0.00075 0.00092 -1.04872 D20 3.11944 0.00003 0.00175 -0.00069 0.00106 3.12051 D21 1.03184 0.00002 0.00159 -0.00066 0.00093 1.03277 D22 1.05163 -0.00003 0.00151 -0.00170 -0.00019 1.05145 D23 -1.06247 -0.00002 0.00159 -0.00164 -0.00004 -1.06251 D24 3.13312 -0.00003 0.00143 -0.00160 -0.00018 3.13294 D25 -3.01697 0.00001 0.00163 -0.00094 0.00069 -3.01628 D26 1.15211 0.00003 0.00171 -0.00088 0.00083 1.15295 D27 -0.93549 0.00001 0.00154 -0.00084 0.00070 -0.93479 D28 -2.90415 0.00004 -0.00050 -0.00072 -0.00123 -2.90538 D29 1.37081 0.00002 -0.00061 -0.00037 -0.00098 1.36983 D30 -0.84887 0.00001 -0.00061 -0.00092 -0.00153 -0.85040 D31 -0.65991 0.00003 -0.00021 0.00190 0.00169 -0.65822 D32 -2.77831 0.00002 -0.00022 0.00185 0.00163 -2.77668 D33 1.37129 0.00008 -0.00014 0.00198 0.00184 1.37313 D34 1.45673 0.00000 -0.00025 0.00153 0.00128 1.45801 D35 -0.66167 0.00000 -0.00026 0.00148 0.00122 -0.66045 D36 -2.79526 0.00006 -0.00017 0.00161 0.00143 -2.79382 D37 -2.83562 -0.00002 -0.00050 0.00165 0.00115 -2.83447 D38 1.32916 -0.00003 -0.00051 0.00160 0.00109 1.33025 D39 -0.80442 0.00003 -0.00042 0.00173 0.00131 -0.80312 D40 1.15776 -0.00001 -0.00008 0.00029 0.00021 1.15797 D41 -0.94525 0.00000 -0.00001 0.00032 0.00031 -0.94494 D42 -3.03576 -0.00001 -0.00005 0.00024 0.00019 -3.03557 D43 -0.91506 0.00000 -0.00013 0.00034 0.00021 -0.91485 D44 -3.01807 0.00001 -0.00005 0.00036 0.00031 -3.01777 D45 1.17460 0.00000 -0.00009 0.00028 0.00019 1.17479 D46 -3.06530 0.00001 -0.00008 0.00022 0.00014 -3.06516 D47 1.11487 0.00001 0.00000 0.00024 0.00024 1.11511 D48 -0.97564 0.00000 -0.00004 0.00016 0.00012 -0.97551 D49 -1.54498 0.00018 0.00308 0.00580 0.00888 -1.53610 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008245 0.001800 NO RMS Displacement 0.002329 0.001200 NO Predicted change in Energy=-1.842473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.861304 -1.138410 -1.877108 2 6 0 2.010275 -1.265927 -0.805339 3 1 0 1.848210 -2.313573 -0.553015 4 1 0 3.038709 -1.002965 -0.564607 5 6 0 1.047150 -0.376981 -0.021991 6 6 0 -0.383834 -0.828946 -0.356660 7 1 0 -0.527765 -1.834984 0.041533 8 1 0 -0.500868 -0.889363 -1.439680 9 6 0 -1.584306 0.006217 0.200092 10 1 0 -1.302936 0.332289 1.211500 11 6 0 -2.860276 -0.822698 0.223938 12 1 0 -2.772318 -1.637205 0.943525 13 1 0 -3.059658 -1.243375 -0.761916 14 1 0 -3.706694 -0.200598 0.510782 15 6 0 1.351557 -0.453983 1.468437 16 1 0 1.242615 -1.482012 1.815434 17 1 0 0.695686 0.185136 2.053821 18 1 0 2.376181 -0.132617 1.649074 19 8 0 1.338474 0.920819 -0.548834 20 8 0 0.771815 1.944654 0.257962 21 1 0 -0.113255 2.025598 -0.134332 22 8 0 -1.681851 1.094226 -0.616366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089561 0.000000 3 H 1.770424 1.089722 0.000000 4 H 1.768414 1.088475 1.770626 0.000000 5 C 2.164274 1.526915 2.161961 2.156988 0.000000 6 C 2.729135 2.474677 2.687879 3.433268 1.537528 7 H 3.142300 2.735446 2.495555 3.712062 2.147129 8 H 2.415207 2.617256 2.886645 3.647912 2.160725 9 C 4.182961 3.943381 4.210791 4.793275 2.668468 10 H 4.659922 4.195152 4.477032 4.877227 2.747265 11 C 5.177585 4.997812 4.999620 5.954185 3.940446 12 H 5.447496 5.105836 4.903711 6.036950 4.136269 13 H 5.046834 5.070169 5.027537 6.106293 4.261924 14 H 6.130589 5.962452 6.037656 6.877552 4.786856 15 C 3.452674 2.502642 2.791238 2.698357 1.523145 16 H 3.759748 2.739424 2.582207 3.019940 2.153006 17 H 4.308439 3.465332 3.790443 3.709112 2.179105 18 H 3.702793 2.728080 3.143965 2.469176 2.149069 19 O 2.505611 2.301949 3.274315 2.567487 1.430635 20 O 3.905227 3.601697 4.466409 3.808397 2.354606 21 H 4.116685 3.974137 4.780276 4.392289 2.670494 22 O 4.373566 4.386095 4.906979 5.165712 3.156766 6 7 8 9 10 6 C 0.000000 7 H 1.091506 0.000000 8 H 1.090999 1.757531 0.000000 9 C 1.564801 2.128718 2.159804 0.000000 10 H 2.156928 2.582011 3.027293 1.099290 0.000000 11 C 2.543599 2.549235 2.887711 1.521764 2.175909 12 H 2.837008 2.427081 3.376154 2.159838 2.471801 13 H 2.737885 2.721399 2.670598 2.159538 3.076225 14 H 3.491229 3.605136 3.815236 2.154956 2.559889 15 C 2.546205 2.734057 3.475368 3.231064 2.780391 16 H 2.791026 2.530921 3.739884 3.579893 3.183748 17 H 2.829160 3.102744 3.845886 2.943924 2.173855 18 H 3.482173 3.730301 4.288412 4.219512 3.734101 19 O 2.462713 3.380212 2.730118 3.152782 3.228342 20 O 3.066944 4.002676 3.540249 3.051589 2.795273 21 H 2.875946 3.886751 3.217324 2.520661 2.468583 22 O 2.334713 3.216367 2.450957 1.363775 2.016239 11 12 13 14 15 11 C 0.000000 12 H 1.090396 0.000000 13 H 1.090244 1.773752 0.000000 14 H 1.088904 1.767531 1.767994 0.000000 15 C 4.407297 4.322255 5.005640 5.154340 0.000000 16 H 4.449861 4.111447 5.020880 5.276344 1.090467 17 H 4.124205 4.071945 4.906285 4.680888 1.086883 18 H 5.470622 5.410048 6.049380 6.188837 1.088926 19 O 4.611565 5.066481 4.906395 5.275803 2.441237 20 O 4.566342 5.085331 5.087619 4.972230 2.748602 21 H 3.973319 4.652796 4.445373 4.276088 3.295886 22 O 2.401956 3.329128 2.717337 2.654623 3.993109 16 17 18 19 20 16 H 0.000000 17 H 1.770690 0.000000 18 H 1.770174 1.757513 0.000000 19 O 3.372322 2.779968 2.649031 0.000000 20 O 3.793338 2.515315 2.970562 1.421359 0.000000 21 H 4.235953 2.971481 3.746427 1.870793 0.971491 22 O 4.593817 3.689041 4.806765 3.026053 2.740101 21 22 21 H 0.000000 22 O 1.886877 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 1.865977 -1.119093 -1.881779 2 6 0 2.011254 -1.258502 -0.810984 3 1 0 1.846890 -2.308601 -0.570632 4 1 0 3.039263 -0.999663 -0.564044 5 6 0 1.046817 -0.376761 -0.021134 6 6 0 -0.383696 -0.822986 -0.365380 7 1 0 -0.530347 -1.833096 0.021345 8 1 0 -0.497263 -0.871422 -1.449370 9 6 0 -1.584811 0.007788 0.196529 10 1 0 -1.306299 0.322407 1.212346 11 6 0 -2.862016 -0.819496 0.207169 12 1 0 -2.777564 -1.641926 0.918112 13 1 0 -3.058757 -1.229113 -0.783860 14 1 0 -3.708495 -0.199341 0.498018 15 6 0 1.346228 -0.470447 1.469351 16 1 0 1.234703 -1.502040 1.804757 17 1 0 0.689341 0.163198 2.059529 18 1 0 2.370706 -0.152548 1.656824 19 8 0 1.341693 0.926284 -0.532837 20 8 0 0.773833 1.942079 0.283226 21 1 0 -0.109832 2.028571 -0.111048 22 8 0 -1.678148 1.104774 -0.608327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2657341 1.1969340 0.9919209 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 513.0543537350 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 = 513.0395050473 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000454 0.000143 0.000302 Ang= -0.06 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) = -462.014932469 A.U. after 16 cycles NFock= 16 Conv=0.30D-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 0.000015923 -0.000011418 -0.000006054 2 6 0.000028308 0.000002217 -0.000040868 3 1 0.000004522 0.000005119 0.000003531 4 1 0.000013657 -0.000006185 -0.000009194 5 6 -0.000004128 0.000007547 -0.000024436 6 6 -0.000002910 0.000010026 -0.000005966 7 1 0.000004413 -0.000002580 -0.000009758 8 1 -0.000001242 0.000001323 0.000001473 9 6 -0.000048581 -0.000001383 -0.000022238 10 1 0.000007424 0.000008073 0.000005633 11 6 -0.000014095 0.000011043 0.000018462 12 1 -0.000004880 -0.000005745 0.000002493 13 1 -0.000002773 -0.000003646 0.000000462 14 1 -0.000008964 -0.000004951 -0.000002254 15 6 0.000008920 0.000036896 0.000011664 16 1 -0.000004519 0.000013104 0.000001543 17 1 -0.000006869 0.000025197 0.000013115 18 1 0.000002076 -0.000003633 0.000009964 19 8 0.000025307 -0.000060530 0.000012440 20 8 0.000009890 -0.000063431 0.000032935 21 1 -0.000048565 0.000038327 -0.000003028 22 8 0.000027086 0.000004631 0.000010081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063431 RMS 0.000019530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129682 RMS 0.000023858 Search for a local minimum. Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -1.36D-06 DEPred=-1.84D-06 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 3.5839D-01 4.3783D-02 Trust test= 7.39D-01 RLast= 1.46D-02 DXMaxT set to 2.13D-01 ITU= 1 1 1 1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00298 0.00340 0.00344 0.00483 Eigenvalues --- 0.01990 0.03213 0.04445 0.04477 0.04748 Eigenvalues --- 0.05004 0.05470 0.05549 0.05593 0.05608 Eigenvalues --- 0.05655 0.05724 0.05893 0.06193 0.08101 Eigenvalues --- 0.09212 0.09317 0.13208 0.15792 0.15955 Eigenvalues --- 0.15981 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16047 0.16252 0.16828 0.17508 Eigenvalues --- 0.19648 0.23435 0.25497 0.27154 0.28261 Eigenvalues --- 0.29110 0.29415 0.32318 0.33397 0.33974 Eigenvalues --- 0.34021 0.34085 0.34147 0.34164 0.34180 Eigenvalues --- 0.34224 0.34265 0.34312 0.34447 0.35294 Eigenvalues --- 0.37405 0.43329 0.48908 0.50164 0.52560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.24154345D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78146 0.18546 0.02762 0.00546 Iteration 1 RMS(Cart)= 0.00060552 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 0.00000 0.00003 -0.00003 0.00000 2.05897 R2 2.05928 -0.00001 0.00002 -0.00004 -0.00002 2.05926 R3 2.05692 0.00001 0.00003 -0.00001 0.00002 2.05694 R4 2.88545 0.00007 0.00010 0.00009 0.00019 2.88564 R5 2.90551 0.00004 0.00008 0.00005 0.00013 2.90563 R6 2.87833 0.00003 0.00009 0.00000 0.00009 2.87841 R7 2.70351 -0.00010 -0.00003 -0.00015 -0.00018 2.70333 R8 2.06265 0.00000 0.00004 -0.00005 -0.00002 2.06263 R9 2.06169 0.00000 0.00003 -0.00003 -0.00001 2.06168 R10 2.95705 0.00004 0.00009 0.00004 0.00013 2.95717 R11 2.07736 0.00001 0.00002 0.00000 0.00002 2.07738 R12 2.87572 0.00003 0.00010 -0.00005 0.00006 2.87577 R13 2.57716 0.00000 0.00006 -0.00010 -0.00004 2.57712 R14 2.06055 0.00001 0.00004 -0.00004 0.00000 2.06055 R15 2.06026 0.00000 0.00003 -0.00003 0.00000 2.06026 R16 2.05773 0.00000 0.00002 -0.00002 0.00000 2.05773 R17 2.06068 -0.00001 0.00003 -0.00006 -0.00004 2.06065 R18 2.05391 0.00003 0.00005 -0.00001 0.00004 2.05395 R19 2.05777 0.00000 0.00002 -0.00002 0.00000 2.05778 R20 2.68598 0.00001 -0.00003 0.00004 0.00000 2.68598 R21 1.83585 0.00005 0.00005 0.00000 0.00005 1.83590 A1 1.89647 -0.00001 -0.00001 -0.00002 -0.00003 1.89644 A2 1.89490 -0.00002 -0.00001 -0.00008 -0.00009 1.89481 A3 1.92866 0.00003 -0.00001 0.00017 0.00016 1.92882 A4 1.89818 -0.00001 0.00000 -0.00007 -0.00008 1.89811 A5 1.92528 -0.00001 -0.00001 -0.00003 -0.00004 1.92525 A6 1.91969 0.00002 0.00004 0.00002 0.00006 1.91976 A7 1.87995 0.00001 0.00011 0.00013 0.00024 1.88019 A8 1.92465 0.00002 0.00013 0.00008 0.00021 1.92485 A9 1.78315 0.00001 -0.00003 0.00013 0.00010 1.78325 A10 1.96507 0.00000 0.00002 -0.00002 0.00000 1.96507 A11 1.95630 0.00000 -0.00006 -0.00006 -0.00011 1.95619 A12 1.94498 -0.00004 -0.00016 -0.00024 -0.00040 1.94458 A13 1.89047 0.00000 0.00003 -0.00001 0.00002 1.89049 A14 1.90942 0.00000 -0.00001 -0.00001 -0.00002 1.90940 A15 2.07108 -0.00002 -0.00001 0.00000 -0.00001 2.07107 A16 1.87230 0.00000 -0.00001 -0.00004 -0.00005 1.87225 A17 1.83482 0.00001 0.00005 0.00004 0.00009 1.83491 A18 1.87597 0.00000 -0.00003 0.00000 -0.00003 1.87593 A19 1.86429 -0.00001 0.00000 -0.00010 -0.00010 1.86420 A20 1.93704 0.00005 0.00001 0.00020 0.00020 1.93725 A21 1.84176 -0.00003 0.00000 -0.00008 -0.00008 1.84168 A22 1.94096 -0.00001 -0.00002 -0.00001 -0.00003 1.94093 A23 1.90973 0.00000 -0.00001 -0.00011 -0.00012 1.90961 A24 1.96489 0.00001 0.00002 0.00009 0.00011 1.96500 A25 1.92793 0.00000 0.00006 -0.00006 0.00000 1.92793 A26 1.92767 0.00000 -0.00002 0.00004 0.00002 1.92769 A27 1.92271 0.00001 0.00001 0.00007 0.00008 1.92279 A28 1.89998 -0.00001 0.00000 -0.00004 -0.00005 1.89993 A29 1.89190 -0.00001 -0.00003 0.00001 -0.00002 1.89188 A30 1.89282 -0.00001 -0.00001 -0.00003 -0.00004 1.89279 A31 1.91672 0.00000 0.00001 0.00003 0.00004 1.91676 A32 1.95702 0.00000 0.00007 -0.00012 -0.00005 1.95697 A33 1.91288 0.00001 0.00000 0.00007 0.00007 1.91296 A34 1.89937 0.00000 -0.00003 0.00003 0.00000 1.89937 A35 1.89594 -0.00001 -0.00001 -0.00001 -0.00002 1.89592 A36 1.88066 -0.00001 -0.00005 0.00000 -0.00005 1.88061 A37 1.94252 -0.00013 -0.00027 0.00004 -0.00023 1.94229 A38 1.76605 0.00007 -0.00002 0.00045 0.00042 1.76647 D1 1.08889 -0.00001 0.00002 -0.00061 -0.00058 1.08830 D2 -3.04369 0.00002 0.00020 -0.00049 -0.00029 -3.04398 D3 -0.97423 -0.00001 0.00006 -0.00066 -0.00060 -0.97483 D4 -1.00857 -0.00001 0.00005 -0.00068 -0.00062 -1.00919 D5 1.14204 0.00001 0.00023 -0.00056 -0.00033 1.14171 D6 -3.07168 -0.00002 0.00008 -0.00073 -0.00064 -3.07233 D7 -3.10240 0.00000 0.00003 -0.00058 -0.00055 -3.10295 D8 -0.95178 0.00002 0.00021 -0.00047 -0.00026 -0.95204 D9 1.11767 -0.00001 0.00007 -0.00064 -0.00057 1.11710 D10 1.15910 0.00000 0.00026 -0.00086 -0.00060 1.15851 D11 -0.87647 0.00000 0.00027 -0.00081 -0.00054 -0.87701 D12 -3.03631 0.00001 0.00034 -0.00081 -0.00047 -3.03678 D13 -0.96661 -0.00003 0.00001 -0.00104 -0.00103 -0.96763 D14 -3.00218 -0.00003 0.00002 -0.00099 -0.00097 -3.00315 D15 1.12116 -0.00003 0.00009 -0.00099 -0.00090 1.12026 D16 3.10717 0.00002 0.00026 -0.00066 -0.00040 3.10677 D17 1.07160 0.00002 0.00026 -0.00061 -0.00034 1.07125 D18 -1.08825 0.00002 0.00033 -0.00060 -0.00027 -1.08852 D19 -1.04872 -0.00001 -0.00001 -0.00131 -0.00132 -1.05003 D20 3.12051 -0.00002 -0.00003 -0.00129 -0.00131 3.11919 D21 1.03277 -0.00001 -0.00002 -0.00125 -0.00127 1.03150 D22 1.05145 0.00001 0.00023 -0.00110 -0.00086 1.05059 D23 -1.06251 0.00001 0.00022 -0.00108 -0.00086 -1.06337 D24 3.13294 0.00002 0.00023 -0.00104 -0.00082 3.13212 D25 -3.01628 -0.00001 0.00005 -0.00138 -0.00134 -3.01761 D26 1.15295 -0.00001 0.00003 -0.00136 -0.00133 1.15161 D27 -0.93479 -0.00001 0.00004 -0.00133 -0.00129 -0.93608 D28 -2.90538 0.00000 0.00027 0.00019 0.00046 -2.90492 D29 1.36983 -0.00001 0.00018 -0.00001 0.00017 1.37000 D30 -0.85040 0.00002 0.00033 0.00025 0.00058 -0.84982 D31 -0.65822 0.00001 -0.00032 0.00062 0.00030 -0.65792 D32 -2.77668 0.00000 -0.00030 0.00058 0.00028 -2.77640 D33 1.37313 -0.00002 -0.00033 0.00041 0.00008 1.37321 D34 1.45801 0.00001 -0.00026 0.00065 0.00039 1.45840 D35 -0.66045 0.00001 -0.00024 0.00061 0.00037 -0.66008 D36 -2.79382 -0.00002 -0.00027 0.00044 0.00017 -2.79366 D37 -2.83447 0.00001 -0.00027 0.00063 0.00037 -2.83410 D38 1.33025 0.00001 -0.00024 0.00059 0.00034 1.33060 D39 -0.80312 -0.00001 -0.00027 0.00042 0.00014 -0.80298 D40 1.15797 0.00000 -0.00006 0.00023 0.00017 1.15814 D41 -0.94494 0.00000 -0.00008 0.00029 0.00022 -0.94473 D42 -3.03557 0.00000 -0.00005 0.00025 0.00020 -3.03537 D43 -0.91485 0.00000 -0.00005 0.00023 0.00018 -0.91467 D44 -3.01777 0.00000 -0.00007 0.00029 0.00022 -3.01754 D45 1.17479 0.00000 -0.00005 0.00025 0.00021 1.17500 D46 -3.06516 0.00000 -0.00004 0.00032 0.00028 -3.06487 D47 1.11511 0.00000 -0.00006 0.00038 0.00033 1.11544 D48 -0.97551 0.00000 -0.00003 0.00034 0.00031 -0.97520 D49 -1.53610 -0.00002 -0.00151 0.00099 -0.00051 -1.53662 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002674 0.001800 NO RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-1.746893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.861669 -1.139105 -1.877246 2 6 0 2.010649 -1.266076 -0.805414 3 1 0 1.848986 -2.313669 -0.552654 4 1 0 3.039039 -1.002727 -0.564879 5 6 0 1.047207 -0.377145 -0.022246 6 6 0 -0.383859 -0.828954 -0.357076 7 1 0 -0.527769 -1.835211 0.040548 8 1 0 -0.500935 -0.888805 -1.440119 9 6 0 -1.584336 0.006025 0.200129 10 1 0 -1.302689 0.331852 1.211552 11 6 0 -2.860421 -0.822762 0.224143 12 1 0 -2.772438 -1.637314 0.943678 13 1 0 -3.060006 -1.243416 -0.761679 14 1 0 -3.706779 -0.200640 0.511122 15 6 0 1.351279 -0.453634 1.468325 16 1 0 1.241200 -1.481323 1.815910 17 1 0 0.695943 0.186533 2.053202 18 1 0 2.376187 -0.133219 1.649047 19 8 0 1.338484 0.920656 -0.548853 20 8 0 0.771883 1.944138 0.258434 21 1 0 -0.113210 2.025795 -0.133728 22 8 0 -1.681868 1.094300 -0.615942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089560 0.000000 3 H 1.770396 1.089712 0.000000 4 H 1.768363 1.088484 1.770578 0.000000 5 C 2.164476 1.527013 2.162015 2.157127 0.000000 6 C 2.729379 2.475026 2.688537 3.433601 1.537594 7 H 3.141959 2.735531 2.495952 3.712370 2.147196 8 H 2.415704 2.617869 2.887899 3.648347 2.160764 9 C 4.183511 3.943764 4.211338 4.793581 2.668575 10 H 4.660209 4.195204 4.477082 4.877234 2.747171 11 C 5.178228 4.998384 5.000473 5.954711 3.940666 12 H 5.448006 5.106374 4.904491 6.037525 4.136511 13 H 5.047599 5.070894 5.028652 6.106965 4.262205 14 H 6.131283 5.963003 6.038463 6.878022 4.787069 15 C 3.453001 2.502942 2.791379 2.698881 1.523191 16 H 3.760518 2.740387 2.583080 3.021496 2.153059 17 H 4.308673 3.465575 3.790911 3.709284 2.179130 18 H 3.702875 2.727886 3.143213 2.469187 2.149165 19 O 2.506186 2.302048 3.274367 2.567400 1.430539 20 O 3.905785 3.601637 4.466199 3.808130 2.354345 21 H 4.117839 3.974714 4.780864 4.392552 2.670789 22 O 4.374430 4.386565 4.907666 5.165955 3.156814 6 7 8 9 10 6 C 0.000000 7 H 1.091498 0.000000 8 H 1.090995 1.757491 0.000000 9 C 1.564868 2.128837 2.159836 0.000000 10 H 2.156922 2.582230 3.027238 1.099303 0.000000 11 C 2.543858 2.549515 2.888131 1.521794 2.175923 12 H 2.837378 2.427621 3.376755 2.159864 2.471747 13 H 2.738110 2.721399 2.671119 2.159578 3.076244 14 H 3.491467 3.605464 3.815541 2.155039 2.560039 15 C 2.546303 2.734616 3.475502 3.230703 2.779652 16 H 2.790747 2.531087 3.740031 3.578632 3.181858 17 H 2.829599 3.104142 3.846058 2.943831 2.173481 18 H 3.482303 3.730551 4.288553 4.219538 3.733875 19 O 2.462596 3.380103 2.729829 3.152841 3.228237 20 O 3.066697 4.002505 3.539875 3.051467 2.794951 21 H 2.876235 3.887106 3.217434 2.520941 2.468619 22 O 2.334682 3.216357 2.450831 1.363755 2.016145 11 12 13 14 15 11 C 0.000000 12 H 1.090397 0.000000 13 H 1.090242 1.773723 0.000000 14 H 1.088905 1.767520 1.767971 0.000000 15 C 4.407115 4.322197 5.005607 5.154046 0.000000 16 H 4.448676 4.110281 5.020054 5.274952 1.090449 17 H 4.124544 4.072730 4.906676 4.681012 1.086904 18 H 5.470639 5.410008 6.049491 6.188853 1.088928 19 O 4.611707 5.066610 4.906651 5.275939 2.440869 20 O 4.566240 5.085132 5.087682 4.972156 2.747516 21 H 3.973602 4.653027 4.445860 4.276281 3.295279 22 O 2.402053 3.329185 2.717613 2.654696 3.992523 16 17 18 19 20 16 H 0.000000 17 H 1.770694 0.000000 18 H 1.770148 1.757499 0.000000 19 O 3.372101 2.778936 2.649196 0.000000 20 O 3.792067 2.513192 2.970355 1.421360 0.000000 21 H 4.235020 2.969895 3.746562 1.871117 0.971519 22 O 4.592610 3.688137 4.806744 3.026083 2.740009 21 22 21 H 0.000000 22 O 1.887035 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 1.866575 -1.120534 -1.881242 2 6 0 2.011742 -1.258907 -0.810298 3 1 0 1.847770 -2.308853 -0.569050 4 1 0 3.039675 -0.999548 -0.563552 5 6 0 1.046883 -0.376838 -0.021141 6 6 0 -0.383665 -0.823089 -0.365506 7 1 0 -0.530318 -1.833239 0.021090 8 1 0 -0.497149 -0.871455 -1.449505 9 6 0 -1.584866 0.007729 0.196338 10 1 0 -1.306200 0.322571 1.212057 11 6 0 -2.862173 -0.819448 0.207377 12 1 0 -2.777761 -1.641596 0.918652 13 1 0 -3.058996 -1.229495 -0.783456 14 1 0 -3.708637 -0.199155 0.497983 15 6 0 1.345789 -0.469328 1.469568 16 1 0 1.233107 -1.500435 1.806019 17 1 0 0.689362 0.165625 2.058888 18 1 0 2.370522 -0.152277 1.657090 19 8 0 1.341744 0.925978 -0.533166 20 8 0 0.773827 1.941775 0.282856 21 1 0 -0.109817 2.028783 -0.111418 22 8 0 -1.678119 1.104609 -0.608639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2660219 1.1968414 0.9919205 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 513.0552320891 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 = 513.0403838612 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000192 0.000048 -0.000005 Ang= 0.02 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) = -462.014932639 A.U. after 15 cycles NFock= 15 Conv=0.18D-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 0.000000050 -0.000001923 -0.000003337 2 6 -0.000008513 0.000010717 -0.000004541 3 1 -0.000001339 -0.000003002 0.000004740 4 1 0.000001474 0.000003430 0.000001600 5 6 -0.000009014 0.000009846 0.000018651 6 6 0.000012216 -0.000007965 -0.000008607 7 1 -0.000002263 -0.000006643 -0.000000756 8 1 0.000003283 0.000000463 -0.000002625 9 6 -0.000020701 0.000005947 0.000002678 10 1 0.000000501 -0.000001943 0.000004082 11 6 0.000007910 0.000003914 0.000001893 12 1 -0.000000641 -0.000004926 0.000002735 13 1 -0.000002314 -0.000003208 -0.000003361 14 1 -0.000000252 0.000002257 -0.000000400 15 6 0.000005084 -0.000014639 0.000008247 16 1 -0.000000648 -0.000004341 0.000006856 17 1 0.000004637 0.000002828 -0.000003511 18 1 0.000001952 -0.000002072 0.000001925 19 8 -0.000005338 0.000012594 -0.000017790 20 8 0.000018603 0.000006091 0.000022234 21 1 -0.000007693 -0.000015050 -0.000026043 22 8 0.000003007 0.000007624 -0.000004669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026043 RMS 0.000008396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047750 RMS 0.000006876 Search for a local minimum. Step number 11 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= -1.70D-07 DEPred=-1.75D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 4.67D-03 DXMaxT set to 2.13D-01 ITU= 0 1 1 1 1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00338 0.00344 0.00503 Eigenvalues --- 0.02041 0.03265 0.04441 0.04460 0.04764 Eigenvalues --- 0.04978 0.05462 0.05544 0.05597 0.05603 Eigenvalues --- 0.05654 0.05720 0.06049 0.06667 0.08271 Eigenvalues --- 0.09211 0.09277 0.13238 0.15600 0.15949 Eigenvalues --- 0.15969 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16014 0.16057 0.16486 0.17218 0.18264 Eigenvalues --- 0.20220 0.23577 0.25253 0.27128 0.28497 Eigenvalues --- 0.29056 0.29593 0.32644 0.33390 0.33978 Eigenvalues --- 0.34017 0.34085 0.34147 0.34163 0.34176 Eigenvalues --- 0.34227 0.34257 0.34306 0.34387 0.35051 Eigenvalues --- 0.38353 0.43737 0.48870 0.49769 0.52684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.24491497D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86409 0.11004 0.03311 -0.00220 -0.00503 Iteration 1 RMS(Cart)= 0.00041902 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 0.00000 0.00001 0.00000 0.00001 2.05898 R2 2.05926 0.00000 0.00001 0.00000 0.00001 2.05927 R3 2.05694 0.00000 0.00001 0.00001 0.00001 2.05695 R4 2.88564 -0.00001 -0.00002 0.00002 0.00000 2.88564 R5 2.90563 0.00000 -0.00002 0.00006 0.00004 2.90567 R6 2.87841 0.00002 -0.00001 0.00007 0.00006 2.87848 R7 2.70333 0.00001 0.00001 -0.00002 -0.00001 2.70332 R8 2.06263 0.00001 0.00001 0.00000 0.00001 2.06265 R9 2.06168 0.00000 0.00001 0.00000 0.00001 2.06169 R10 2.95717 0.00002 -0.00001 0.00009 0.00009 2.95726 R11 2.07738 0.00000 0.00001 0.00001 0.00002 2.07740 R12 2.87577 0.00000 0.00000 0.00000 0.00000 2.87577 R13 2.57712 0.00001 0.00002 -0.00001 0.00000 2.57713 R14 2.06055 0.00001 0.00001 0.00001 0.00002 2.06057 R15 2.06026 0.00000 0.00001 0.00000 0.00001 2.06027 R16 2.05773 0.00000 0.00001 0.00000 0.00001 2.05774 R17 2.06065 0.00001 0.00002 0.00000 0.00001 2.06066 R18 2.05395 0.00000 0.00001 -0.00001 0.00000 2.05395 R19 2.05778 0.00000 0.00001 0.00000 0.00001 2.05779 R20 2.68598 -0.00001 0.00000 -0.00002 -0.00002 2.68597 R21 1.83590 0.00002 0.00001 0.00003 0.00004 1.83595 A1 1.89644 0.00000 0.00001 0.00000 0.00001 1.89645 A2 1.89481 0.00000 0.00001 -0.00003 -0.00001 1.89480 A3 1.92882 0.00000 -0.00002 0.00009 0.00007 1.92889 A4 1.89811 0.00000 0.00001 -0.00002 -0.00001 1.89809 A5 1.92525 0.00000 0.00000 -0.00003 -0.00003 1.92521 A6 1.91976 0.00000 -0.00001 -0.00001 -0.00002 1.91974 A7 1.88019 0.00000 -0.00002 -0.00003 -0.00004 1.88014 A8 1.92485 0.00000 0.00000 -0.00002 -0.00002 1.92484 A9 1.78325 -0.00001 -0.00002 -0.00004 -0.00006 1.78319 A10 1.96507 0.00001 0.00000 0.00007 0.00007 1.96515 A11 1.95619 0.00000 0.00001 -0.00002 -0.00001 1.95617 A12 1.94458 0.00001 0.00002 0.00003 0.00005 1.94463 A13 1.89049 0.00000 0.00001 0.00002 0.00002 1.89051 A14 1.90940 0.00000 0.00000 -0.00004 -0.00004 1.90936 A15 2.07107 0.00000 -0.00001 0.00004 0.00002 2.07110 A16 1.87225 0.00000 0.00001 -0.00004 -0.00002 1.87223 A17 1.83491 0.00000 -0.00001 0.00003 0.00002 1.83493 A18 1.87593 0.00000 0.00001 -0.00001 0.00000 1.87593 A19 1.86420 0.00000 0.00001 -0.00006 -0.00004 1.86415 A20 1.93725 0.00000 -0.00004 0.00007 0.00004 1.93728 A21 1.84168 0.00000 0.00001 -0.00002 -0.00001 1.84167 A22 1.94093 0.00000 0.00000 -0.00003 -0.00003 1.94090 A23 1.90961 0.00000 0.00002 -0.00002 -0.00001 1.90960 A24 1.96500 0.00000 -0.00001 0.00006 0.00005 1.96505 A25 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A26 1.92769 0.00000 0.00000 0.00003 0.00004 1.92773 A27 1.92279 0.00000 -0.00002 0.00001 -0.00001 1.92278 A28 1.89993 0.00000 0.00001 -0.00003 -0.00002 1.89991 A29 1.89188 0.00000 0.00000 0.00000 0.00000 1.89189 A30 1.89279 0.00000 0.00000 -0.00002 -0.00001 1.89278 A31 1.91676 0.00001 0.00000 0.00006 0.00006 1.91682 A32 1.95697 0.00000 0.00000 -0.00005 -0.00005 1.95693 A33 1.91296 0.00000 -0.00002 0.00003 0.00001 1.91297 A34 1.89937 0.00000 0.00000 0.00001 0.00002 1.89938 A35 1.89592 0.00000 0.00001 -0.00003 -0.00002 1.89590 A36 1.88061 0.00000 0.00000 -0.00003 -0.00003 1.88058 A37 1.94229 0.00000 -0.00007 0.00003 -0.00004 1.94225 A38 1.76647 -0.00005 -0.00012 -0.00006 -0.00018 1.76629 D1 1.08830 0.00000 0.00003 -0.00061 -0.00058 1.08773 D2 -3.04398 0.00000 0.00003 -0.00056 -0.00053 -3.04451 D3 -0.97483 0.00000 0.00004 -0.00055 -0.00052 -0.97535 D4 -1.00919 -0.00001 0.00004 -0.00065 -0.00061 -1.00980 D5 1.14171 0.00000 0.00003 -0.00059 -0.00056 1.14115 D6 -3.07233 0.00000 0.00004 -0.00059 -0.00055 -3.07288 D7 -3.10295 0.00000 0.00003 -0.00059 -0.00056 -3.10351 D8 -0.95204 0.00000 0.00002 -0.00054 -0.00051 -0.95256 D9 1.11710 0.00000 0.00004 -0.00054 -0.00050 1.11660 D10 1.15851 0.00000 0.00015 -0.00028 -0.00013 1.15838 D11 -0.87701 0.00000 0.00014 -0.00022 -0.00009 -0.87710 D12 -3.03678 0.00000 0.00013 -0.00020 -0.00007 -3.03685 D13 -0.96763 0.00000 0.00016 -0.00028 -0.00012 -0.96775 D14 -3.00315 0.00001 0.00014 -0.00022 -0.00008 -3.00323 D15 1.12026 0.00000 0.00014 -0.00020 -0.00006 1.12020 D16 3.10677 -0.00001 0.00012 -0.00035 -0.00023 3.10654 D17 1.07125 -0.00001 0.00010 -0.00030 -0.00019 1.07106 D18 -1.08852 -0.00001 0.00010 -0.00027 -0.00017 -1.08869 D19 -1.05003 0.00000 0.00010 -0.00094 -0.00085 -1.05088 D20 3.11919 0.00000 0.00009 -0.00097 -0.00088 3.11831 D21 1.03150 0.00000 0.00010 -0.00092 -0.00082 1.03068 D22 1.05059 0.00000 0.00008 -0.00095 -0.00087 1.04972 D23 -1.06337 -0.00001 0.00007 -0.00097 -0.00090 -1.06427 D24 3.13212 0.00000 0.00008 -0.00092 -0.00084 3.13128 D25 -3.01761 0.00000 0.00011 -0.00090 -0.00079 -3.01840 D26 1.15161 0.00000 0.00011 -0.00093 -0.00082 1.15079 D27 -0.93608 0.00000 0.00011 -0.00088 -0.00076 -0.93684 D28 -2.90492 -0.00001 0.00001 -0.00052 -0.00051 -2.90543 D29 1.37000 0.00000 0.00004 -0.00046 -0.00042 1.36958 D30 -0.84982 -0.00001 0.00001 -0.00056 -0.00055 -0.85036 D31 -0.65792 0.00000 -0.00005 0.00050 0.00046 -0.65746 D32 -2.77640 0.00000 -0.00004 0.00054 0.00050 -2.77590 D33 1.37321 0.00000 -0.00001 0.00044 0.00043 1.37363 D34 1.45840 0.00000 -0.00006 0.00057 0.00052 1.45892 D35 -0.66008 0.00000 -0.00005 0.00061 0.00056 -0.65952 D36 -2.79366 0.00000 -0.00002 0.00051 0.00049 -2.79317 D37 -2.83410 0.00000 -0.00004 0.00054 0.00050 -2.83361 D38 1.33060 0.00000 -0.00003 0.00058 0.00054 1.33114 D39 -0.80298 0.00000 -0.00001 0.00048 0.00047 -0.80251 D40 1.15814 0.00000 -0.00003 0.00008 0.00005 1.15819 D41 -0.94473 0.00000 -0.00004 0.00009 0.00005 -0.94467 D42 -3.03537 0.00000 -0.00003 0.00008 0.00005 -3.03532 D43 -0.91467 0.00000 -0.00002 0.00012 0.00010 -0.91457 D44 -3.01754 0.00000 -0.00003 0.00014 0.00011 -3.01744 D45 1.17500 0.00000 -0.00003 0.00013 0.00010 1.17510 D46 -3.06487 0.00000 -0.00004 0.00014 0.00010 -3.06478 D47 1.11544 0.00000 -0.00005 0.00015 0.00010 1.11554 D48 -0.97520 0.00000 -0.00005 0.00014 0.00010 -0.97511 D49 -1.53662 -0.00001 -0.00023 0.00021 -0.00002 -1.53664 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002107 0.001800 NO RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-2.905664D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.861502 -1.139252 -1.877222 2 6 0 2.010699 -1.265955 -0.805382 3 1 0 1.849310 -2.313531 -0.552355 4 1 0 3.039088 -1.002339 -0.565101 5 6 0 1.047248 -0.377091 -0.022149 6 6 0 -0.383817 -0.828767 -0.357266 7 1 0 -0.527813 -1.835151 0.040025 8 1 0 -0.500729 -0.888304 -1.440348 9 6 0 -1.584387 0.006116 0.200010 10 1 0 -1.302628 0.332063 1.211376 11 6 0 -2.860360 -0.822829 0.224326 12 1 0 -2.772186 -1.637246 0.944004 13 1 0 -3.060041 -1.243710 -0.761388 14 1 0 -3.706762 -0.200755 0.511298 15 6 0 1.351224 -0.453857 1.468461 16 1 0 1.240240 -1.481435 1.816108 17 1 0 0.696444 0.186931 2.053280 18 1 0 2.376409 -0.134334 1.649224 19 8 0 1.338692 0.920736 -0.548588 20 8 0 0.771540 1.944116 0.258427 21 1 0 -0.113325 2.025577 -0.134349 22 8 0 -1.682134 1.094317 -0.616137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089566 0.000000 3 H 1.770410 1.089718 0.000000 4 H 1.768364 1.088491 1.770581 0.000000 5 C 2.164531 1.527013 2.161995 2.157118 0.000000 6 C 2.729125 2.475004 2.688762 3.433598 1.537615 7 H 3.141486 2.735459 2.496092 3.712483 2.147236 8 H 2.415361 2.617837 2.888336 3.648199 2.160754 9 C 4.183409 3.943808 4.211543 4.793630 2.668652 10 H 4.660034 4.195128 4.477122 4.877191 2.747071 11 C 5.178090 4.998387 5.000642 5.954738 3.940664 12 H 5.447787 5.106290 4.904557 6.037500 4.136365 13 H 5.047533 5.070980 5.028911 6.107059 4.262315 14 H 6.131180 5.963024 6.038635 6.878056 4.787094 15 C 3.453077 2.502953 2.791088 2.699091 1.523225 16 H 3.760817 2.740848 2.583208 3.022506 2.153140 17 H 4.308708 3.465558 3.790877 3.709214 2.179126 18 H 3.702811 2.727526 3.142241 2.468970 2.149206 19 O 2.506422 2.301989 3.274329 2.567068 1.430536 20 O 3.905915 3.601633 4.466152 3.808092 2.354303 21 H 4.117486 3.974411 4.780641 4.392212 2.670643 22 O 4.374531 4.386765 4.908013 5.166092 3.157117 6 7 8 9 10 6 C 0.000000 7 H 1.091505 0.000000 8 H 1.090999 1.757485 0.000000 9 C 1.564914 2.128899 2.159878 0.000000 10 H 2.156936 2.582483 3.027205 1.099314 0.000000 11 C 2.543925 2.549420 2.888475 1.521792 2.175907 12 H 2.837472 2.427665 3.377213 2.159869 2.471692 13 H 2.738188 2.721075 2.671588 2.159608 3.076257 14 H 3.491528 3.605422 3.815795 2.155034 2.560052 15 C 2.546410 2.734810 3.475578 3.230845 2.779693 16 H 2.790535 2.530928 3.739957 3.578142 3.181297 17 H 2.830077 3.104967 3.846399 2.944400 2.173971 18 H 3.482396 3.730524 4.288571 4.219935 3.734240 19 O 2.462601 3.380121 2.729712 3.152986 3.228092 20 O 3.066400 4.002359 3.539365 3.051172 2.794459 21 H 2.875785 3.886828 3.216585 2.520723 2.468483 22 O 2.334715 3.216332 2.450679 1.363756 2.016150 11 12 13 14 15 11 C 0.000000 12 H 1.090406 0.000000 13 H 1.090250 1.773723 0.000000 14 H 1.088910 1.767533 1.767973 0.000000 15 C 4.406978 4.321802 5.005533 5.153974 0.000000 16 H 4.447747 4.109063 5.019204 5.274040 1.090455 17 H 4.124990 4.073021 4.907165 4.681477 1.086904 18 H 5.470660 5.409631 6.049526 6.189044 1.088933 19 O 4.611882 5.066598 4.907032 5.276145 2.440933 20 O 4.565945 5.084699 5.087561 4.971882 2.747816 21 H 3.973446 4.652812 4.445734 4.276237 3.295679 22 O 2.402092 3.329218 2.717737 2.654702 3.992951 16 17 18 19 20 16 H 0.000000 17 H 1.770710 0.000000 18 H 1.770146 1.757486 0.000000 19 O 3.372226 2.778609 2.649605 0.000000 20 O 3.792157 2.512934 2.971511 1.421352 0.000000 21 H 4.235039 2.970195 3.747682 1.870994 0.971542 22 O 4.592448 3.688735 4.807621 3.026563 2.739988 21 22 21 H 0.000000 22 O 1.886936 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 1.866470 -1.120269 -1.881462 2 6 0 2.011885 -1.258545 -0.810533 3 1 0 1.848257 -2.308527 -0.569188 4 1 0 3.039807 -0.998894 -0.564017 5 6 0 1.046979 -0.376735 -0.021143 6 6 0 -0.383546 -0.822881 -0.365838 7 1 0 -0.530213 -1.833229 0.020257 8 1 0 -0.496885 -0.870759 -1.449878 9 6 0 -1.584880 0.007673 0.196239 10 1 0 -1.306100 0.322482 1.211949 11 6 0 -2.862025 -0.819747 0.207469 12 1 0 -2.777356 -1.641876 0.918750 13 1 0 -3.058941 -1.229869 -0.783323 14 1 0 -3.708565 -0.199604 0.498188 15 6 0 1.345827 -0.469733 1.469579 16 1 0 1.232310 -1.500791 1.805920 17 1 0 0.689928 0.165702 2.058969 18 1 0 2.370820 -0.153541 1.657164 19 8 0 1.341914 0.926209 -0.532790 20 8 0 0.773402 1.941736 0.283139 21 1 0 -0.110025 2.028566 -0.111717 22 8 0 -1.678434 1.104607 -0.608630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2659881 1.1967875 0.9919035 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 513.0500281568 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 = 513.0351801341 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 0.000002 -0.000042 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) = -462.014932665 A.U. after 14 cycles NFock= 14 Conv=0.18D-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 -0.000001420 -0.000000155 0.000002305 2 6 -0.000002207 -0.000000596 -0.000001253 3 1 0.000000073 -0.000001370 0.000001661 4 1 -0.000002761 0.000001231 0.000002038 5 6 -0.000005202 -0.000000347 0.000005136 6 6 0.000009509 -0.000002187 -0.000001165 7 1 -0.000000967 0.000000086 -0.000000215 8 1 0.000002027 0.000000513 0.000001139 9 6 -0.000010229 -0.000004575 0.000006512 10 1 0.000002111 0.000000917 -0.000002329 11 6 0.000004797 0.000001513 -0.000000464 12 1 -0.000000626 0.000000016 -0.000000609 13 1 0.000000247 -0.000000198 -0.000000472 14 1 0.000001393 0.000000444 -0.000000392 15 6 -0.000000949 -0.000004749 -0.000004193 16 1 -0.000000477 -0.000000367 0.000001222 17 1 -0.000001908 0.000001428 -0.000004727 18 1 -0.000000050 -0.000001418 -0.000000962 19 8 0.000009313 -0.000002353 -0.000004768 20 8 -0.000010551 0.000008444 -0.000002088 21 1 0.000003039 0.000004197 0.000005145 22 8 0.000004837 -0.000000474 -0.000001516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010551 RMS 0.000003592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014149 RMS 0.000003282 Search for a local minimum. Step number 12 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 DE= -2.65D-08 DEPred=-2.91D-08 R= 9.11D-01 Trust test= 9.11D-01 RLast= 3.51D-03 DXMaxT set to 2.13D-01 ITU= 0 0 1 1 1 1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00148 0.00274 0.00336 0.00344 0.00517 Eigenvalues --- 0.02031 0.03271 0.04438 0.04505 0.04758 Eigenvalues --- 0.05061 0.05463 0.05539 0.05595 0.05599 Eigenvalues --- 0.05654 0.05710 0.06233 0.06623 0.08327 Eigenvalues --- 0.09203 0.09231 0.13191 0.15352 0.15934 Eigenvalues --- 0.15969 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16025 0.16307 0.16422 0.17235 0.18937 Eigenvalues --- 0.20107 0.23567 0.25231 0.27474 0.29056 Eigenvalues --- 0.29494 0.30644 0.32590 0.33417 0.33970 Eigenvalues --- 0.33985 0.34079 0.34143 0.34151 0.34174 Eigenvalues --- 0.34228 0.34268 0.34301 0.34625 0.34924 Eigenvalues --- 0.39111 0.43959 0.49367 0.50637 0.52663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.17933919D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10791 -0.03520 -0.04384 -0.02506 -0.00381 Iteration 1 RMS(Cart)= 0.00020992 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 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R2 2.05927 0.00000 0.00000 0.00001 0.00001 2.05927 R3 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R4 2.88564 -0.00001 0.00000 -0.00002 -0.00002 2.88562 R5 2.90567 -0.00001 0.00000 -0.00004 -0.00003 2.90564 R6 2.87848 -0.00001 0.00000 -0.00002 -0.00002 2.87845 R7 2.70332 0.00001 -0.00001 0.00003 0.00002 2.70334 R8 2.06265 0.00000 -0.00001 0.00001 0.00000 2.06265 R9 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R10 2.95726 0.00000 0.00001 0.00001 0.00001 2.95727 R11 2.07740 0.00000 0.00000 0.00000 0.00000 2.07740 R12 2.87577 -0.00001 -0.00001 -0.00001 -0.00002 2.87575 R13 2.57713 0.00000 -0.00001 0.00001 0.00000 2.57713 R14 2.06057 0.00000 0.00000 0.00001 0.00000 2.06057 R15 2.06027 0.00000 0.00000 0.00001 0.00000 2.06028 R16 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R17 2.06066 0.00000 -0.00001 0.00001 0.00000 2.06067 R18 2.05395 0.00000 -0.00001 0.00001 0.00000 2.05395 R19 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R20 2.68597 0.00001 0.00000 0.00004 0.00005 2.68601 R21 1.83595 0.00000 0.00000 0.00000 0.00000 1.83595 A1 1.89645 0.00000 0.00000 0.00001 0.00001 1.89646 A2 1.89480 0.00000 -0.00001 0.00002 0.00001 1.89481 A3 1.92889 0.00000 0.00002 -0.00001 0.00001 1.92890 A4 1.89809 0.00000 -0.00001 0.00001 0.00000 1.89810 A5 1.92521 0.00000 0.00000 0.00000 -0.00001 1.92521 A6 1.91974 0.00000 0.00000 -0.00003 -0.00003 1.91970 A7 1.88014 0.00000 0.00000 -0.00003 -0.00004 1.88011 A8 1.92484 0.00000 -0.00001 0.00000 0.00000 1.92483 A9 1.78319 0.00000 0.00001 0.00000 0.00001 1.78319 A10 1.96515 0.00000 0.00001 -0.00002 -0.00001 1.96514 A11 1.95617 0.00000 0.00000 0.00003 0.00002 1.95620 A12 1.94463 0.00000 0.00000 0.00001 0.00001 1.94464 A13 1.89051 0.00000 0.00000 0.00002 0.00002 1.89053 A14 1.90936 0.00000 -0.00001 -0.00001 -0.00002 1.90934 A15 2.07110 -0.00001 0.00000 -0.00003 -0.00003 2.07107 A16 1.87223 0.00000 0.00000 0.00001 0.00000 1.87223 A17 1.83493 0.00000 0.00000 0.00000 0.00000 1.83493 A18 1.87593 0.00000 0.00000 0.00002 0.00002 1.87595 A19 1.86415 0.00000 -0.00001 -0.00002 -0.00003 1.86413 A20 1.93728 0.00000 0.00002 0.00000 0.00002 1.93730 A21 1.84167 0.00000 -0.00001 -0.00004 -0.00004 1.84163 A22 1.94090 0.00000 0.00000 0.00003 0.00002 1.94092 A23 1.90960 0.00000 -0.00001 0.00000 -0.00001 1.90958 A24 1.96505 0.00000 0.00001 0.00003 0.00004 1.96509 A25 1.92793 0.00000 -0.00001 0.00001 0.00001 1.92793 A26 1.92773 0.00000 0.00001 0.00000 0.00001 1.92774 A27 1.92278 0.00000 0.00000 -0.00002 -0.00001 1.92277 A28 1.89991 0.00000 0.00000 0.00000 -0.00001 1.89990 A29 1.89189 0.00000 0.00000 0.00000 0.00000 1.89189 A30 1.89278 0.00000 0.00000 0.00000 0.00000 1.89278 A31 1.91682 0.00000 0.00001 0.00003 0.00003 1.91686 A32 1.95693 -0.00001 -0.00002 -0.00005 -0.00007 1.95685 A33 1.91297 0.00000 0.00001 0.00000 0.00000 1.91297 A34 1.89938 0.00000 0.00001 0.00001 0.00002 1.89940 A35 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A36 1.88058 0.00000 0.00000 0.00002 0.00001 1.88059 A37 1.94225 0.00001 0.00002 -0.00001 0.00001 1.94227 A38 1.76629 0.00001 0.00002 0.00003 0.00005 1.76634 D1 1.08773 0.00000 -0.00011 -0.00017 -0.00028 1.08745 D2 -3.04451 0.00000 -0.00010 -0.00021 -0.00031 -3.04482 D3 -0.97535 0.00000 -0.00010 -0.00019 -0.00029 -0.97564 D4 -1.00980 0.00000 -0.00012 -0.00018 -0.00030 -1.01010 D5 1.14115 0.00000 -0.00011 -0.00022 -0.00033 1.14082 D6 -3.07288 0.00000 -0.00011 -0.00020 -0.00031 -3.07319 D7 -3.10351 0.00000 -0.00010 -0.00017 -0.00027 -3.10378 D8 -0.95256 0.00000 -0.00010 -0.00021 -0.00031 -0.95287 D9 1.11660 0.00000 -0.00010 -0.00019 -0.00029 1.11631 D10 1.15838 0.00000 -0.00008 -0.00014 -0.00022 1.15816 D11 -0.87710 0.00000 -0.00007 -0.00015 -0.00022 -0.87732 D12 -3.03685 0.00000 -0.00007 -0.00014 -0.00021 -3.03706 D13 -0.96775 0.00000 -0.00007 -0.00011 -0.00018 -0.96794 D14 -3.00323 0.00000 -0.00006 -0.00012 -0.00019 -3.00342 D15 1.12020 0.00000 -0.00006 -0.00012 -0.00018 1.12002 D16 3.10654 0.00000 -0.00007 -0.00014 -0.00022 3.10632 D17 1.07106 0.00000 -0.00007 -0.00015 -0.00022 1.07084 D18 -1.08869 0.00000 -0.00007 -0.00015 -0.00021 -1.08890 D19 -1.05088 0.00000 -0.00018 -0.00020 -0.00038 -1.05126 D20 3.11831 0.00000 -0.00018 -0.00020 -0.00038 3.11793 D21 1.03068 0.00000 -0.00017 -0.00018 -0.00036 1.03032 D22 1.04972 0.00000 -0.00018 -0.00025 -0.00044 1.04928 D23 -1.06427 0.00000 -0.00018 -0.00025 -0.00044 -1.06471 D24 3.13128 0.00000 -0.00018 -0.00023 -0.00041 3.13087 D25 -3.01840 0.00000 -0.00018 -0.00022 -0.00040 -3.01880 D26 1.15079 0.00000 -0.00018 -0.00021 -0.00040 1.15039 D27 -0.93684 0.00000 -0.00018 -0.00020 -0.00037 -0.93722 D28 -2.90543 0.00000 -0.00006 -0.00001 -0.00007 -2.90551 D29 1.36958 0.00000 -0.00006 0.00002 -0.00005 1.36953 D30 -0.85036 0.00000 -0.00007 0.00000 -0.00007 -0.85043 D31 -0.65746 0.00000 0.00011 0.00007 0.00018 -0.65729 D32 -2.77590 0.00000 0.00011 0.00005 0.00015 -2.77575 D33 1.37363 0.00000 0.00009 0.00004 0.00013 1.37376 D34 1.45892 0.00000 0.00011 0.00007 0.00019 1.45911 D35 -0.65952 0.00000 0.00011 0.00005 0.00016 -0.65935 D36 -2.79317 0.00000 0.00009 0.00004 0.00014 -2.79303 D37 -2.83361 0.00000 0.00011 0.00009 0.00020 -2.83340 D38 1.33114 0.00000 0.00011 0.00007 0.00018 1.33132 D39 -0.80251 0.00000 0.00009 0.00006 0.00015 -0.80236 D40 1.15819 0.00000 0.00003 -0.00001 0.00002 1.15821 D41 -0.94467 0.00000 0.00003 -0.00002 0.00002 -0.94466 D42 -3.03532 0.00000 0.00003 -0.00001 0.00002 -3.03531 D43 -0.91457 0.00000 0.00003 -0.00001 0.00002 -0.91454 D44 -3.01744 0.00000 0.00004 -0.00001 0.00002 -3.01742 D45 1.17510 0.00000 0.00003 -0.00001 0.00002 1.17512 D46 -3.06478 0.00000 0.00004 -0.00004 0.00000 -3.06478 D47 1.11554 0.00000 0.00004 -0.00005 0.00000 1.11554 D48 -0.97511 0.00000 0.00004 -0.00004 0.00000 -0.97511 D49 -1.53664 0.00000 0.00016 0.00000 0.00016 -1.53647 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-4.245716D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.527 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5376 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5232 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4305 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.091 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5649 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0993 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5218 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3638 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0902 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0889 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0905 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0869 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4214 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9715 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6586 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.564 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5171 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7528 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3065 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9927 -DE/DX = 0.0 ! ! A7 A(2,5,6) 107.7243 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.285 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.1691 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.5945 -DE/DX = 0.0 ! ! A11 A(6,5,19) 112.0805 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.4191 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.3183 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.398 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.6651 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2709 -DE/DX = 0.0 ! ! A17 A(7,6,9) 105.1336 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.4831 -DE/DX = 0.0 ! ! A19 A(6,9,10) 106.8081 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.9982 -DE/DX = 0.0 ! ! A21 A(6,9,22) 105.5202 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.2053 -DE/DX = 0.0 ! ! A23 A(10,9,22) 109.4119 -DE/DX = 0.0 ! ! A24 A(11,9,22) 112.5891 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.4622 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.4508 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.1671 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.8569 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.3972 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4482 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.8259 -DE/DX = 0.0 ! ! A32 A(5,15,17) 112.1236 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6051 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8267 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.627 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.7492 -DE/DX = 0.0 ! ! A37 A(5,19,20) 111.283 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.201 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 62.3222 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -174.4373 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -55.8833 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -57.8575 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 65.383 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -176.063 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -177.8181 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -54.5776 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 63.9764 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 66.3701 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -50.254 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -173.9987 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -55.4483 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -172.0724 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 64.1829 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.9915 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.3673 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.3774 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -60.211 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 178.6661 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 59.0535 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 60.1445 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.9784 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.409 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -172.9417 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 65.9354 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -53.6772 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -166.469 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 78.4713 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -48.7223 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -37.6698 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -159.0474 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 78.7034 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 83.59 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -37.7876 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -160.0368 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -162.3536 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 76.2688 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) -45.9804 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 66.3596 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -54.1259 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -173.9112 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -52.4009 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -172.8865 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 67.3282 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -175.5988 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 63.9157 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) -55.8696 -DE/DX = 0.0 ! ! D49 D(5,19,20,21) -88.0427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.861502 -1.139252 -1.877222 2 6 0 2.010699 -1.265955 -0.805382 3 1 0 1.849310 -2.313531 -0.552355 4 1 0 3.039088 -1.002339 -0.565101 5 6 0 1.047248 -0.377091 -0.022149 6 6 0 -0.383817 -0.828767 -0.357266 7 1 0 -0.527813 -1.835151 0.040025 8 1 0 -0.500729 -0.888304 -1.440348 9 6 0 -1.584387 0.006116 0.200010 10 1 0 -1.302628 0.332063 1.211376 11 6 0 -2.860360 -0.822829 0.224326 12 1 0 -2.772186 -1.637246 0.944004 13 1 0 -3.060041 -1.243710 -0.761388 14 1 0 -3.706762 -0.200755 0.511298 15 6 0 1.351224 -0.453857 1.468461 16 1 0 1.240240 -1.481435 1.816108 17 1 0 0.696444 0.186931 2.053280 18 1 0 2.376409 -0.134334 1.649224 19 8 0 1.338692 0.920736 -0.548588 20 8 0 0.771540 1.944116 0.258427 21 1 0 -0.113325 2.025577 -0.134349 22 8 0 -1.682134 1.094317 -0.616137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089566 0.000000 3 H 1.770410 1.089718 0.000000 4 H 1.768364 1.088491 1.770581 0.000000 5 C 2.164531 1.527013 2.161995 2.157118 0.000000 6 C 2.729125 2.475004 2.688762 3.433598 1.537615 7 H 3.141486 2.735459 2.496092 3.712483 2.147236 8 H 2.415361 2.617837 2.888336 3.648199 2.160754 9 C 4.183409 3.943808 4.211543 4.793630 2.668652 10 H 4.660034 4.195128 4.477122 4.877191 2.747071 11 C 5.178090 4.998387 5.000642 5.954738 3.940664 12 H 5.447787 5.106290 4.904557 6.037500 4.136365 13 H 5.047533 5.070980 5.028911 6.107059 4.262315 14 H 6.131180 5.963024 6.038635 6.878056 4.787094 15 C 3.453077 2.502953 2.791088 2.699091 1.523225 16 H 3.760817 2.740848 2.583208 3.022506 2.153140 17 H 4.308708 3.465558 3.790877 3.709214 2.179126 18 H 3.702811 2.727526 3.142241 2.468970 2.149206 19 O 2.506422 2.301989 3.274329 2.567068 1.430536 20 O 3.905915 3.601633 4.466152 3.808092 2.354303 21 H 4.117486 3.974411 4.780641 4.392212 2.670643 22 O 4.374531 4.386765 4.908013 5.166092 3.157117 6 7 8 9 10 6 C 0.000000 7 H 1.091505 0.000000 8 H 1.090999 1.757485 0.000000 9 C 1.564914 2.128899 2.159878 0.000000 10 H 2.156936 2.582483 3.027205 1.099314 0.000000 11 C 2.543925 2.549420 2.888475 1.521792 2.175907 12 H 2.837472 2.427665 3.377213 2.159869 2.471692 13 H 2.738188 2.721075 2.671588 2.159608 3.076257 14 H 3.491528 3.605422 3.815795 2.155034 2.560052 15 C 2.546410 2.734810 3.475578 3.230845 2.779693 16 H 2.790535 2.530928 3.739957 3.578142 3.181297 17 H 2.830077 3.104967 3.846399 2.944400 2.173971 18 H 3.482396 3.730524 4.288571 4.219935 3.734240 19 O 2.462601 3.380121 2.729712 3.152986 3.228092 20 O 3.066400 4.002359 3.539365 3.051172 2.794459 21 H 2.875785 3.886828 3.216585 2.520723 2.468483 22 O 2.334715 3.216332 2.450679 1.363756 2.016150 11 12 13 14 15 11 C 0.000000 12 H 1.090406 0.000000 13 H 1.090250 1.773723 0.000000 14 H 1.088910 1.767533 1.767973 0.000000 15 C 4.406978 4.321802 5.005533 5.153974 0.000000 16 H 4.447747 4.109063 5.019204 5.274040 1.090455 17 H 4.124990 4.073021 4.907165 4.681477 1.086904 18 H 5.470660 5.409631 6.049526 6.189044 1.088933 19 O 4.611882 5.066598 4.907032 5.276145 2.440933 20 O 4.565945 5.084699 5.087561 4.971882 2.747816 21 H 3.973446 4.652812 4.445734 4.276237 3.295679 22 O 2.402092 3.329218 2.717737 2.654702 3.992951 16 17 18 19 20 16 H 0.000000 17 H 1.770710 0.000000 18 H 1.770146 1.757486 0.000000 19 O 3.372226 2.778609 2.649605 0.000000 20 O 3.792157 2.512934 2.971511 1.421352 0.000000 21 H 4.235039 2.970195 3.747682 1.870994 0.971542 22 O 4.592448 3.688735 4.807621 3.026563 2.739988 21 22 21 H 0.000000 22 O 1.886936 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 1.866470 -1.120269 -1.881462 2 6 0 2.011885 -1.258545 -0.810533 3 1 0 1.848257 -2.308527 -0.569188 4 1 0 3.039807 -0.998894 -0.564017 5 6 0 1.046979 -0.376735 -0.021143 6 6 0 -0.383546 -0.822881 -0.365838 7 1 0 -0.530213 -1.833229 0.020257 8 1 0 -0.496885 -0.870759 -1.449878 9 6 0 -1.584880 0.007673 0.196239 10 1 0 -1.306100 0.322482 1.211949 11 6 0 -2.862025 -0.819747 0.207469 12 1 0 -2.777356 -1.641876 0.918750 13 1 0 -3.058941 -1.229869 -0.783323 14 1 0 -3.708565 -0.199604 0.498188 15 6 0 1.345827 -0.469733 1.469579 16 1 0 1.232310 -1.500791 1.805920 17 1 0 0.689928 0.165702 2.058969 18 1 0 2.370820 -0.153541 1.657164 19 8 0 1.341914 0.926209 -0.532790 20 8 0 0.773402 1.941736 0.283139 21 1 0 -0.110025 2.028566 -0.111717 22 8 0 -1.678434 1.104607 -0.608630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2659881 1.1967875 0.9919035 ********************************************************************** 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 -- -19.31255 -19.30180 -19.28748 -10.36139 -10.35733 Alpha occ. eigenvalues -- -10.31452 -10.28988 -10.28389 -10.27868 -1.22315 Alpha occ. eigenvalues -- -1.15619 -1.01238 -0.90349 -0.86432 -0.80588 Alpha occ. eigenvalues -- -0.79950 -0.70126 -0.67282 -0.61353 -0.59687 Alpha occ. eigenvalues -- -0.57222 -0.57063 -0.55204 -0.52574 -0.51260 Alpha occ. eigenvalues -- -0.50431 -0.49177 -0.48203 -0.47554 -0.47034 Alpha occ. eigenvalues -- -0.46213 -0.44767 -0.43458 -0.39790 -0.38644 Alpha occ. eigenvalues -- -0.36560 -0.35294 Alpha virt. eigenvalues -- 0.02569 0.03296 0.03587 0.04212 0.05172 Alpha virt. eigenvalues -- 0.05260 0.05726 0.06186 0.06508 0.07370 Alpha virt. eigenvalues -- 0.07729 0.07992 0.09363 0.10250 0.10662 Alpha virt. eigenvalues -- 0.10826 0.11289 0.11735 0.11969 0.12246 Alpha virt. eigenvalues -- 0.12824 0.13355 0.13526 0.13903 0.14350 Alpha virt. eigenvalues -- 0.14729 0.14890 0.15346 0.16127 0.16542 Alpha virt. eigenvalues -- 0.16970 0.17370 0.17375 0.18504 0.18980 Alpha virt. eigenvalues -- 0.19823 0.20126 0.20785 0.21390 0.21606 Alpha virt. eigenvalues -- 0.22478 0.22932 0.23339 0.23973 0.24235 Alpha virt. eigenvalues -- 0.24414 0.24960 0.25062 0.25810 0.26685 Alpha virt. eigenvalues -- 0.27163 0.27325 0.27650 0.28279 0.28588 Alpha virt. eigenvalues -- 0.28879 0.29577 0.29934 0.30355 0.31069 Alpha virt. eigenvalues -- 0.31625 0.31997 0.32291 0.33356 0.33775 Alpha virt. eigenvalues -- 0.33932 0.34030 0.34842 0.35654 0.35750 Alpha virt. eigenvalues -- 0.36044 0.36716 0.37080 0.37371 0.38443 Alpha virt. eigenvalues -- 0.38676 0.38967 0.39087 0.39415 0.39564 Alpha virt. eigenvalues -- 0.40222 0.40807 0.41280 0.41569 0.42315 Alpha virt. eigenvalues -- 0.42493 0.43314 0.43384 0.43532 0.44108 Alpha virt. eigenvalues -- 0.44868 0.45408 0.45620 0.46000 0.46570 Alpha virt. eigenvalues -- 0.47155 0.47621 0.47967 0.48503 0.48743 Alpha virt. eigenvalues -- 0.49188 0.49478 0.50204 0.50604 0.51083 Alpha virt. eigenvalues -- 0.51536 0.52156 0.52287 0.52771 0.53416 Alpha virt. eigenvalues -- 0.53738 0.54595 0.55379 0.55549 0.56401 Alpha virt. eigenvalues -- 0.57146 0.57484 0.57541 0.57848 0.59607 Alpha virt. eigenvalues -- 0.59675 0.60208 0.60527 0.60851 0.61136 Alpha virt. eigenvalues -- 0.61919 0.62607 0.63297 0.64226 0.64577 Alpha virt. eigenvalues -- 0.65205 0.65354 0.66295 0.67099 0.67242 Alpha virt. eigenvalues -- 0.67753 0.69656 0.69990 0.70642 0.71420 Alpha virt. eigenvalues -- 0.72608 0.73216 0.74120 0.74722 0.74963 Alpha virt. eigenvalues -- 0.75456 0.75632 0.76379 0.76938 0.77989 Alpha virt. eigenvalues -- 0.78568 0.78795 0.79179 0.80151 0.80986 Alpha virt. eigenvalues -- 0.81493 0.82180 0.82571 0.83324 0.83707 Alpha virt. eigenvalues -- 0.83944 0.85304 0.86312 0.87231 0.87501 Alpha virt. eigenvalues -- 0.87774 0.88709 0.88991 0.89721 0.89908 Alpha virt. eigenvalues -- 0.90501 0.90845 0.91848 0.92135 0.92699 Alpha virt. eigenvalues -- 0.92854 0.93971 0.94637 0.95202 0.95473 Alpha virt. eigenvalues -- 0.96017 0.96510 0.96806 0.97601 0.98100 Alpha virt. eigenvalues -- 0.98551 0.99412 1.00114 1.01540 1.01811 Alpha virt. eigenvalues -- 1.02596 1.02812 1.03540 1.03941 1.05193 Alpha virt. eigenvalues -- 1.05473 1.05868 1.06573 1.07116 1.08226 Alpha virt. eigenvalues -- 1.08564 1.08945 1.09348 1.10306 1.10941 Alpha virt. eigenvalues -- 1.11454 1.12462 1.12561 1.13675 1.13774 Alpha virt. eigenvalues -- 1.14767 1.14805 1.16148 1.16687 1.17090 Alpha virt. eigenvalues -- 1.17962 1.18653 1.18775 1.19277 1.20754 Alpha virt. eigenvalues -- 1.20930 1.21287 1.23002 1.23182 1.23602 Alpha virt. eigenvalues -- 1.24386 1.25415 1.26113 1.26811 1.27904 Alpha virt. eigenvalues -- 1.28373 1.29326 1.29976 1.31132 1.31994 Alpha virt. eigenvalues -- 1.32162 1.32603 1.33796 1.34179 1.35358 Alpha virt. eigenvalues -- 1.35824 1.36489 1.37434 1.38160 1.38873 Alpha virt. eigenvalues -- 1.39704 1.40805 1.41492 1.42046 1.42349 Alpha virt. eigenvalues -- 1.43506 1.44885 1.45093 1.45524 1.46056 Alpha virt. eigenvalues -- 1.47364 1.47526 1.48407 1.48898 1.50021 Alpha virt. eigenvalues -- 1.50737 1.51670 1.52355 1.53211 1.53784 Alpha virt. eigenvalues -- 1.54448 1.54792 1.55039 1.55874 1.57064 Alpha virt. eigenvalues -- 1.57287 1.58127 1.58662 1.59053 1.59885 Alpha virt. eigenvalues -- 1.60450 1.61138 1.61215 1.62053 1.62461 Alpha virt. eigenvalues -- 1.63352 1.63825 1.64033 1.65117 1.65763 Alpha virt. eigenvalues -- 1.66403 1.67644 1.68000 1.68983 1.69481 Alpha virt. eigenvalues -- 1.69952 1.70967 1.71411 1.72745 1.72907 Alpha virt. eigenvalues -- 1.73621 1.74277 1.74993 1.75852 1.76533 Alpha virt. eigenvalues -- 1.77669 1.77828 1.79020 1.79558 1.79887 Alpha virt. eigenvalues -- 1.80758 1.81773 1.82553 1.83715 1.84841 Alpha virt. eigenvalues -- 1.84968 1.85815 1.86761 1.87494 1.87871 Alpha virt. eigenvalues -- 1.88700 1.89009 1.90976 1.92405 1.93024 Alpha virt. eigenvalues -- 1.93632 1.94499 1.95963 1.96257 1.97065 Alpha virt. eigenvalues -- 1.99198 1.99787 2.00347 2.00826 2.02612 Alpha virt. eigenvalues -- 2.03216 2.04745 2.04788 2.06044 2.07331 Alpha virt. eigenvalues -- 2.08529 2.08882 2.09677 2.09804 2.10150 Alpha virt. eigenvalues -- 2.11436 2.12305 2.14131 2.14793 2.15588 Alpha virt. eigenvalues -- 2.16485 2.17539 2.18859 2.18879 2.20147 Alpha virt. eigenvalues -- 2.21174 2.21530 2.24266 2.25038 2.25840 Alpha virt. eigenvalues -- 2.27160 2.27232 2.29892 2.30700 2.31439 Alpha virt. eigenvalues -- 2.32452 2.33868 2.35376 2.37067 2.37672 Alpha virt. eigenvalues -- 2.38728 2.40135 2.40985 2.42555 2.44400 Alpha virt. eigenvalues -- 2.45256 2.45957 2.48079 2.48909 2.50935 Alpha virt. eigenvalues -- 2.52212 2.52691 2.55774 2.56952 2.57855 Alpha virt. eigenvalues -- 2.58887 2.59370 2.62098 2.64925 2.66680 Alpha virt. eigenvalues -- 2.67916 2.69363 2.69946 2.71555 2.74048 Alpha virt. eigenvalues -- 2.76417 2.77235 2.78470 2.80037 2.82263 Alpha virt. eigenvalues -- 2.85077 2.87472 2.88013 2.90549 2.92118 Alpha virt. eigenvalues -- 2.94281 2.95510 2.95888 3.00021 3.01939 Alpha virt. eigenvalues -- 3.02140 3.02984 3.06410 3.07245 3.10647 Alpha virt. eigenvalues -- 3.13400 3.14813 3.17101 3.19713 3.22265 Alpha virt. eigenvalues -- 3.22908 3.24064 3.25303 3.27323 3.29160 Alpha virt. eigenvalues -- 3.29648 3.31449 3.32448 3.34897 3.36170 Alpha virt. eigenvalues -- 3.36551 3.39178 3.39792 3.41774 3.42641 Alpha virt. eigenvalues -- 3.43978 3.44525 3.45231 3.47038 3.48152 Alpha virt. eigenvalues -- 3.49327 3.51037 3.51615 3.53588 3.54138 Alpha virt. eigenvalues -- 3.55394 3.55982 3.56506 3.57380 3.58343 Alpha virt. eigenvalues -- 3.59059 3.60237 3.61552 3.62633 3.63460 Alpha virt. eigenvalues -- 3.64231 3.65015 3.66036 3.68511 3.68793 Alpha virt. eigenvalues -- 3.69583 3.71828 3.72081 3.73188 3.73860 Alpha virt. eigenvalues -- 3.74048 3.75146 3.76742 3.78206 3.79070 Alpha virt. eigenvalues -- 3.80195 3.81542 3.82396 3.84760 3.84861 Alpha virt. eigenvalues -- 3.85690 3.88015 3.88392 3.89176 3.89579 Alpha virt. eigenvalues -- 3.91592 3.91767 3.94504 3.94802 3.96293 Alpha virt. eigenvalues -- 3.97573 4.00018 4.00539 4.01523 4.01933 Alpha virt. eigenvalues -- 4.02990 4.04865 4.05618 4.06755 4.07206 Alpha virt. eigenvalues -- 4.08382 4.09787 4.10237 4.11866 4.13354 Alpha virt. eigenvalues -- 4.15524 4.16833 4.17068 4.17654 4.19737 Alpha virt. eigenvalues -- 4.20583 4.21848 4.23147 4.25145 4.26540 Alpha virt. eigenvalues -- 4.27437 4.28728 4.29690 4.31636 4.32103 Alpha virt. eigenvalues -- 4.33661 4.34332 4.37067 4.38091 4.40028 Alpha virt. eigenvalues -- 4.40324 4.42251 4.44864 4.45668 4.47199 Alpha virt. eigenvalues -- 4.47545 4.50256 4.51762 4.52545 4.53060 Alpha virt. eigenvalues -- 4.54885 4.55080 4.58414 4.59735 4.60658 Alpha virt. eigenvalues -- 4.61787 4.63215 4.65259 4.66408 4.66451 Alpha virt. eigenvalues -- 4.68434 4.68525 4.70638 4.71617 4.72576 Alpha virt. eigenvalues -- 4.73865 4.75186 4.76651 4.77771 4.80718 Alpha virt. eigenvalues -- 4.81395 4.82252 4.85683 4.86438 4.88791 Alpha virt. eigenvalues -- 4.90910 4.91419 4.91893 4.94602 4.95060 Alpha virt. eigenvalues -- 4.97060 4.99613 5.00690 5.01450 5.02581 Alpha virt. eigenvalues -- 5.02913 5.04922 5.06014 5.07922 5.08727 Alpha virt. eigenvalues -- 5.10412 5.11965 5.12035 5.13313 5.15662 Alpha virt. eigenvalues -- 5.16695 5.19224 5.19548 5.21702 5.21968 Alpha virt. eigenvalues -- 5.22425 5.23532 5.24414 5.26224 5.28917 Alpha virt. eigenvalues -- 5.29673 5.32525 5.33325 5.33842 5.35380 Alpha virt. eigenvalues -- 5.36543 5.37519 5.38905 5.40485 5.43354 Alpha virt. eigenvalues -- 5.46289 5.48788 5.50087 5.51746 5.53850 Alpha virt. eigenvalues -- 5.55504 5.56902 5.58610 5.59855 5.63536 Alpha virt. eigenvalues -- 5.68138 5.68771 5.71158 5.74056 5.76017 Alpha virt. eigenvalues -- 5.81647 5.84333 5.86301 5.87755 5.89502 Alpha virt. eigenvalues -- 5.90054 5.92740 5.94635 5.96786 6.01142 Alpha virt. eigenvalues -- 6.03993 6.05938 6.06599 6.10004 6.13155 Alpha virt. eigenvalues -- 6.16007 6.23215 6.35592 6.36938 6.41277 Alpha virt. eigenvalues -- 6.46751 6.48011 6.51774 6.53818 6.55090 Alpha virt. eigenvalues -- 6.59287 6.59732 6.61242 6.64225 6.66413 Alpha virt. eigenvalues -- 6.68540 6.69806 6.70964 6.72531 6.75340 Alpha virt. eigenvalues -- 6.76939 6.78904 6.83792 6.86534 6.88161 Alpha virt. eigenvalues -- 6.98635 7.02201 7.03239 7.04362 7.08757 Alpha virt. eigenvalues -- 7.10359 7.12229 7.14374 7.16476 7.20720 Alpha virt. eigenvalues -- 7.28638 7.37356 7.43290 7.48310 7.51810 Alpha virt. eigenvalues -- 7.52408 7.58419 7.74826 7.80748 7.89304 Alpha virt. eigenvalues -- 8.30867 8.45948 15.00649 15.83092 15.88435 Alpha virt. eigenvalues -- 17.43547 17.52030 18.13023 18.18217 18.46658 Alpha virt. eigenvalues -- 19.51651 Beta occ. eigenvalues -- -19.30172 -19.29317 -19.28753 -10.36173 -10.35741 Beta occ. eigenvalues -- -10.31235 -10.28978 -10.28379 -10.27867 -1.22282 Beta occ. eigenvalues -- -1.10485 -1.01213 -0.89627 -0.85799 -0.80256 Beta occ. eigenvalues -- -0.79864 -0.69260 -0.66914 -0.60577 -0.59013 Beta occ. eigenvalues -- -0.56454 -0.56070 -0.54041 -0.51968 -0.50716 Beta occ. eigenvalues -- -0.49733 -0.48467 -0.47592 -0.46911 -0.46475 Beta occ. eigenvalues -- -0.45415 -0.44310 -0.41832 -0.36919 -0.36522 Beta occ. eigenvalues -- -0.35196 Beta virt. eigenvalues -- -0.08181 0.02588 0.03338 0.03588 0.04248 Beta virt. eigenvalues -- 0.05188 0.05286 0.05755 0.06197 0.06541 Beta virt. eigenvalues -- 0.07381 0.07761 0.08001 0.09414 0.10303 Beta virt. eigenvalues -- 0.10674 0.10844 0.11352 0.11761 0.12002 Beta virt. eigenvalues -- 0.12263 0.12888 0.13409 0.13560 0.13999 Beta virt. eigenvalues -- 0.14377 0.14746 0.14935 0.15361 0.16176 Beta virt. eigenvalues -- 0.16601 0.16985 0.17387 0.17414 0.18574 Beta virt. eigenvalues -- 0.19010 0.19867 0.20161 0.20837 0.21436 Beta virt. eigenvalues -- 0.21776 0.22536 0.23018 0.23470 0.24038 Beta virt. eigenvalues -- 0.24414 0.24483 0.25018 0.25122 0.25865 Beta virt. eigenvalues -- 0.26748 0.27179 0.27457 0.27794 0.28402 Beta virt. eigenvalues -- 0.28736 0.29016 0.29609 0.30167 0.30475 Beta virt. eigenvalues -- 0.31106 0.31683 0.32106 0.32304 0.33369 Beta virt. eigenvalues -- 0.33827 0.34027 0.34066 0.34910 0.35710 Beta virt. eigenvalues -- 0.35800 0.36123 0.36769 0.37119 0.37459 Beta virt. eigenvalues -- 0.38485 0.38705 0.38985 0.39153 0.39504 Beta virt. eigenvalues -- 0.39841 0.40348 0.40896 0.41366 0.41621 Beta virt. eigenvalues -- 0.42514 0.42560 0.43338 0.43422 0.43584 Beta virt. eigenvalues -- 0.44167 0.44976 0.45431 0.45703 0.46120 Beta virt. eigenvalues -- 0.46587 0.47178 0.47718 0.48034 0.48535 Beta virt. eigenvalues -- 0.48768 0.49229 0.49544 0.50250 0.50659 Beta virt. eigenvalues -- 0.51155 0.51603 0.52196 0.52334 0.52794 Beta virt. eigenvalues -- 0.53449 0.53834 0.54638 0.55449 0.55662 Beta virt. eigenvalues -- 0.56461 0.57182 0.57536 0.57626 0.57876 Beta virt. eigenvalues -- 0.59652 0.59731 0.60337 0.60591 0.61030 Beta virt. eigenvalues -- 0.61481 0.61960 0.62646 0.63331 0.64275 Beta virt. eigenvalues -- 0.64694 0.65382 0.65481 0.66453 0.67126 Beta virt. eigenvalues -- 0.67429 0.67794 0.69757 0.70085 0.70689 Beta virt. eigenvalues -- 0.71481 0.72681 0.73222 0.74187 0.74783 Beta virt. eigenvalues -- 0.75010 0.75557 0.75661 0.76396 0.76964 Beta virt. eigenvalues -- 0.78023 0.78623 0.78818 0.79285 0.80182 Beta virt. eigenvalues -- 0.81043 0.81514 0.82256 0.82614 0.83362 Beta virt. eigenvalues -- 0.83721 0.84002 0.85330 0.86365 0.87262 Beta virt. eigenvalues -- 0.87501 0.87773 0.88742 0.89024 0.89740 Beta virt. eigenvalues -- 0.89939 0.90545 0.90971 0.91913 0.92254 Beta virt. eigenvalues -- 0.92707 0.92889 0.94044 0.94726 0.95256 Beta virt. eigenvalues -- 0.95590 0.96049 0.96619 0.96887 0.97613 Beta virt. eigenvalues -- 0.98225 0.98619 0.99546 1.00208 1.01572 Beta virt. eigenvalues -- 1.01924 1.02662 1.02966 1.03596 1.03976 Beta virt. eigenvalues -- 1.05254 1.05495 1.05933 1.06666 1.07218 Beta virt. eigenvalues -- 1.08267 1.08664 1.08986 1.09491 1.10319 Beta virt. eigenvalues -- 1.11093 1.11510 1.12513 1.12595 1.13696 Beta virt. eigenvalues -- 1.13956 1.14790 1.14888 1.16243 1.16775 Beta virt. eigenvalues -- 1.17245 1.18051 1.18759 1.18809 1.19369 Beta virt. eigenvalues -- 1.20865 1.21011 1.21330 1.23019 1.23252 Beta virt. eigenvalues -- 1.23626 1.24405 1.25476 1.26211 1.26854 Beta virt. eigenvalues -- 1.28183 1.28428 1.29427 1.30053 1.31232 Beta virt. eigenvalues -- 1.32082 1.32254 1.32762 1.33872 1.34293 Beta virt. eigenvalues -- 1.35408 1.35885 1.36559 1.37560 1.38237 Beta virt. eigenvalues -- 1.39032 1.39846 1.40868 1.41556 1.42079 Beta virt. eigenvalues -- 1.42404 1.43589 1.45092 1.45151 1.45578 Beta virt. eigenvalues -- 1.46092 1.47462 1.47744 1.48506 1.48988 Beta virt. eigenvalues -- 1.50096 1.50758 1.51754 1.52357 1.53248 Beta virt. eigenvalues -- 1.53819 1.54525 1.55086 1.55202 1.55896 Beta virt. eigenvalues -- 1.57138 1.57366 1.58149 1.58697 1.59100 Beta virt. eigenvalues -- 1.59947 1.60480 1.61204 1.61256 1.62114 Beta virt. eigenvalues -- 1.62498 1.63372 1.63923 1.64084 1.65205 Beta virt. eigenvalues -- 1.65835 1.66444 1.67685 1.68051 1.69075 Beta virt. eigenvalues -- 1.69528 1.70011 1.71051 1.71453 1.72784 Beta virt. eigenvalues -- 1.73057 1.73736 1.74466 1.75112 1.76008 Beta virt. eigenvalues -- 1.76695 1.77770 1.77876 1.79081 1.79642 Beta virt. eigenvalues -- 1.79987 1.80904 1.81839 1.82601 1.83788 Beta virt. eigenvalues -- 1.84980 1.85039 1.85936 1.86786 1.87612 Beta virt. eigenvalues -- 1.88001 1.88766 1.89181 1.91055 1.92598 Beta virt. eigenvalues -- 1.93073 1.93724 1.94679 1.96043 1.96493 Beta virt. eigenvalues -- 1.97248 1.99328 1.99888 2.00632 2.00976 Beta virt. eigenvalues -- 2.02740 2.03351 2.04827 2.04929 2.06197 Beta virt. eigenvalues -- 2.07376 2.08618 2.08974 2.09865 2.10015 Beta virt. eigenvalues -- 2.10283 2.11635 2.12413 2.14178 2.14850 Beta virt. eigenvalues -- 2.15679 2.16620 2.17657 2.18890 2.19061 Beta virt. eigenvalues -- 2.20287 2.21350 2.21639 2.24409 2.25151 Beta virt. eigenvalues -- 2.25953 2.27292 2.27343 2.30200 2.30920 Beta virt. eigenvalues -- 2.31524 2.32739 2.33976 2.35726 2.37351 Beta virt. eigenvalues -- 2.37863 2.38850 2.40231 2.41299 2.43483 Beta virt. eigenvalues -- 2.44569 2.45762 2.46042 2.48266 2.49175 Beta virt. eigenvalues -- 2.51242 2.52576 2.53024 2.56449 2.57442 Beta virt. eigenvalues -- 2.58214 2.59018 2.59954 2.62467 2.65208 Beta virt. eigenvalues -- 2.66979 2.68391 2.69892 2.70343 2.71693 Beta virt. eigenvalues -- 2.74316 2.76746 2.77655 2.79079 2.80298 Beta virt. eigenvalues -- 2.82496 2.85334 2.87973 2.88505 2.91181 Beta virt. eigenvalues -- 2.92423 2.94989 2.96058 2.97080 3.00157 Beta virt. eigenvalues -- 3.02223 3.02365 3.03116 3.06890 3.07402 Beta virt. eigenvalues -- 3.10858 3.13563 3.14912 3.17197 3.19809 Beta virt. eigenvalues -- 3.22385 3.22985 3.24144 3.25401 3.27382 Beta virt. eigenvalues -- 3.29270 3.29768 3.31549 3.32547 3.35088 Beta virt. eigenvalues -- 3.36304 3.36650 3.39239 3.39892 3.41830 Beta virt. eigenvalues -- 3.42689 3.44124 3.44606 3.45321 3.47090 Beta virt. eigenvalues -- 3.48275 3.49397 3.51126 3.51720 3.53746 Beta virt. eigenvalues -- 3.54291 3.55539 3.56099 3.56650 3.57582 Beta virt. eigenvalues -- 3.58383 3.59212 3.60313 3.61670 3.62711 Beta virt. eigenvalues -- 3.63585 3.64275 3.65081 3.66111 3.68677 Beta virt. eigenvalues -- 3.68909 3.69678 3.71903 3.72158 3.73291 Beta virt. eigenvalues -- 3.73915 3.74135 3.75323 3.76840 3.78272 Beta virt. eigenvalues -- 3.79148 3.80352 3.81627 3.82553 3.84856 Beta virt. eigenvalues -- 3.84991 3.85871 3.88257 3.88484 3.89261 Beta virt. eigenvalues -- 3.89757 3.91682 3.91872 3.94598 3.94972 Beta virt. eigenvalues -- 3.96485 3.97648 4.00100 4.00630 4.01691 Beta virt. eigenvalues -- 4.01999 4.03109 4.05272 4.05837 4.06869 Beta virt. eigenvalues -- 4.07337 4.08511 4.09922 4.10627 4.12085 Beta virt. eigenvalues -- 4.13433 4.15753 4.16963 4.17225 4.17918 Beta virt. eigenvalues -- 4.19885 4.20838 4.22120 4.23293 4.25267 Beta virt. eigenvalues -- 4.26716 4.27742 4.28925 4.29829 4.31759 Beta virt. eigenvalues -- 4.32287 4.33863 4.34663 4.37229 4.38654 Beta virt. eigenvalues -- 4.40172 4.40415 4.42326 4.45049 4.45872 Beta virt. eigenvalues -- 4.47349 4.47681 4.50342 4.51814 4.52613 Beta virt. eigenvalues -- 4.53226 4.54996 4.55315 4.58492 4.59780 Beta virt. eigenvalues -- 4.60789 4.61844 4.63413 4.65356 4.66472 Beta virt. eigenvalues -- 4.66747 4.68612 4.68803 4.70731 4.71738 Beta virt. eigenvalues -- 4.72777 4.73943 4.75345 4.77043 4.78043 Beta virt. eigenvalues -- 4.80785 4.81506 4.82560 4.85907 4.86996 Beta virt. eigenvalues -- 4.89148 4.91055 4.91508 4.92119 4.94836 Beta virt. eigenvalues -- 4.95718 4.97207 4.99808 5.00905 5.01669 Beta virt. eigenvalues -- 5.02836 5.03296 5.05131 5.06080 5.07987 Beta virt. eigenvalues -- 5.08828 5.10589 5.12069 5.12197 5.13480 Beta virt. eigenvalues -- 5.15863 5.16757 5.19415 5.19862 5.21934 Beta virt. eigenvalues -- 5.22230 5.22558 5.23775 5.24601 5.26380 Beta virt. eigenvalues -- 5.29032 5.29877 5.32721 5.33505 5.33955 Beta virt. eigenvalues -- 5.35508 5.36695 5.37668 5.39148 5.40600 Beta virt. eigenvalues -- 5.43547 5.46501 5.48890 5.50314 5.51990 Beta virt. eigenvalues -- 5.54256 5.55577 5.57169 5.58792 5.59929 Beta virt. eigenvalues -- 5.63700 5.68414 5.68869 5.71329 5.74389 Beta virt. eigenvalues -- 5.76331 5.81759 5.84456 5.86419 5.87864 Beta virt. eigenvalues -- 5.89623 5.90183 5.92843 5.94687 5.96873 Beta virt. eigenvalues -- 6.01244 6.04489 6.06313 6.07904 6.10409 Beta virt. eigenvalues -- 6.13324 6.16115 6.23339 6.36290 6.37348 Beta virt. eigenvalues -- 6.41904 6.47978 6.48285 6.53432 6.54963 Beta virt. eigenvalues -- 6.55863 6.59659 6.61111 6.62345 6.65929 Beta virt. eigenvalues -- 6.67287 6.69767 6.71766 6.72934 6.74746 Beta virt. eigenvalues -- 6.76512 6.78780 6.80765 6.84655 6.87358 Beta virt. eigenvalues -- 6.88525 6.99300 7.04324 7.06520 7.07495 Beta virt. eigenvalues -- 7.09299 7.11117 7.12850 7.17106 7.18251 Beta virt. eigenvalues -- 7.21963 7.28816 7.37764 7.47359 7.50350 Beta virt. eigenvalues -- 7.52854 7.54230 7.60086 7.74906 7.80770 Beta virt. eigenvalues -- 7.89453 8.30881 8.45961 15.03744 15.83090 Beta virt. eigenvalues -- 15.88559 17.43603 17.52038 18.13166 18.18244 Beta virt. eigenvalues -- 18.46693 19.51776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419557 0.491061 -0.003871 -0.005832 -0.141485 -0.004354 2 C 0.491061 7.008350 0.422933 0.407342 -0.846559 0.055969 3 H -0.003871 0.422933 0.388199 -0.021479 -0.046348 0.003253 4 H -0.005832 0.407342 -0.021479 0.422075 -0.055014 0.001973 5 C -0.141485 -0.846559 -0.046348 -0.055014 6.804184 -0.473978 6 C -0.004354 0.055969 0.003253 0.001973 -0.473978 6.636052 7 H 0.007006 0.007567 -0.016112 0.001491 0.033995 0.200382 8 H -0.027222 -0.105632 -0.002421 -0.004488 -0.105859 0.377758 9 C 0.005253 -0.014492 0.004552 0.001219 0.040011 -0.196274 10 H 0.000902 0.004104 0.002108 0.000108 -0.020470 -0.054742 11 C -0.001197 -0.007289 0.000437 0.000073 -0.023739 0.037129 12 H -0.000321 -0.000756 0.000316 -0.000100 -0.000841 0.003516 13 H -0.000089 -0.000461 -0.000069 0.000154 0.008744 -0.017259 14 H 0.000104 0.000564 -0.000144 0.000017 -0.007279 0.007259 15 C -0.003740 -0.054253 -0.004461 -0.016424 -0.488987 -0.016437 16 H -0.001666 -0.027572 -0.004234 -0.001859 0.082826 -0.014250 17 H 0.000802 0.022778 -0.000038 0.001998 -0.140415 -0.048430 18 H -0.004327 -0.022403 0.003752 -0.016924 -0.040946 0.021270 19 O 0.034845 0.069579 -0.006980 0.026358 -0.703845 0.254075 20 O -0.003881 0.003647 0.001740 -0.004520 -0.047928 -0.030865 21 H -0.001079 0.005470 0.000836 -0.000584 -0.004974 0.051459 22 O -0.000936 -0.001175 0.000447 -0.000306 -0.038094 0.193245 7 8 9 10 11 12 1 H 0.007006 -0.027222 0.005253 0.000902 -0.001197 -0.000321 2 C 0.007567 -0.105632 -0.014492 0.004104 -0.007289 -0.000756 3 H -0.016112 -0.002421 0.004552 0.002108 0.000437 0.000316 4 H 0.001491 -0.004488 0.001219 0.000108 0.000073 -0.000100 5 C 0.033995 -0.105859 0.040011 -0.020470 -0.023739 -0.000841 6 C 0.200382 0.377758 -0.196274 -0.054742 0.037129 0.003516 7 H 0.512100 -0.033777 -0.045298 -0.003290 -0.020092 -0.013874 8 H -0.033777 0.514595 -0.042725 0.017438 -0.065472 -0.000795 9 C -0.045298 -0.042725 5.987401 0.444352 -0.372696 -0.007750 10 H -0.003290 0.017438 0.444352 0.537548 -0.207083 -0.015359 11 C -0.020092 -0.065472 -0.372696 -0.207083 6.590118 0.417846 12 H -0.013874 -0.000795 -0.007750 -0.015359 0.417846 0.367025 13 H 0.001341 -0.020553 -0.056918 -0.015764 0.450541 -0.005000 14 H 0.001600 -0.003170 -0.054788 -0.029053 0.438346 0.002740 15 C 0.018279 0.034998 -0.054235 0.002509 -0.002271 -0.000056 16 H -0.008600 0.006640 -0.000645 0.002179 0.000337 -0.000049 17 H 0.007151 -0.000634 -0.026973 -0.009515 0.004122 -0.000005 18 H -0.001562 0.004369 0.003892 -0.000737 -0.000606 0.000090 19 O -0.009699 0.014336 -0.001436 0.004944 -0.001416 0.000107 20 O 0.003149 -0.004048 -0.000056 0.011616 -0.004253 -0.000807 21 H -0.002441 -0.000328 -0.026449 -0.006711 -0.000954 -0.000029 22 O 0.005317 0.023553 -0.485436 -0.046606 0.080184 -0.002182 13 14 15 16 17 18 1 H -0.000089 0.000104 -0.003740 -0.001666 0.000802 -0.004327 2 C -0.000461 0.000564 -0.054253 -0.027572 0.022778 -0.022403 3 H -0.000069 -0.000144 -0.004461 -0.004234 -0.000038 0.003752 4 H 0.000154 0.000017 -0.016424 -0.001859 0.001998 -0.016924 5 C 0.008744 -0.007279 -0.488987 0.082826 -0.140415 -0.040946 6 C -0.017259 0.007259 -0.016437 -0.014250 -0.048430 0.021270 7 H 0.001341 0.001600 0.018279 -0.008600 0.007151 -0.001562 8 H -0.020553 -0.003170 0.034998 0.006640 -0.000634 0.004369 9 C -0.056918 -0.054788 -0.054235 -0.000645 -0.026973 0.003892 10 H -0.015764 -0.029053 0.002509 0.002179 -0.009515 -0.000737 11 C 0.450541 0.438346 -0.002271 0.000337 0.004122 -0.000606 12 H -0.005000 0.002740 -0.000056 -0.000049 -0.000005 0.000090 13 H 0.389279 -0.001049 -0.000722 -0.000194 0.000205 -0.000100 14 H -0.001049 0.371762 0.000035 -0.000204 -0.000048 -0.000055 15 C -0.000722 0.000035 6.541205 0.356550 0.451938 0.439156 16 H -0.000194 -0.000204 0.356550 0.389104 -0.023077 -0.001118 17 H 0.000205 -0.000048 0.451938 -0.023077 0.420393 -0.010555 18 H -0.000100 -0.000055 0.439156 -0.001118 -0.010555 0.392661 19 O -0.000322 0.000288 0.106122 -0.012960 0.026126 -0.015342 20 O -0.000155 0.001181 -0.011611 0.003466 -0.004478 -0.003202 21 H -0.000564 -0.000015 -0.008860 -0.002457 -0.002962 0.003076 22 O 0.012982 0.020310 0.006227 0.000851 -0.002756 -0.000347 19 20 21 22 1 H 0.034845 -0.003881 -0.001079 -0.000936 2 C 0.069579 0.003647 0.005470 -0.001175 3 H -0.006980 0.001740 0.000836 0.000447 4 H 0.026358 -0.004520 -0.000584 -0.000306 5 C -0.703845 -0.047928 -0.004974 -0.038094 6 C 0.254075 -0.030865 0.051459 0.193245 7 H -0.009699 0.003149 -0.002441 0.005317 8 H 0.014336 -0.004048 -0.000328 0.023553 9 C -0.001436 -0.000056 -0.026449 -0.485436 10 H 0.004944 0.011616 -0.006711 -0.046606 11 C -0.001416 -0.004253 -0.000954 0.080184 12 H 0.000107 -0.000807 -0.000029 -0.002182 13 H -0.000322 -0.000155 -0.000564 0.012982 14 H 0.000288 0.001181 -0.000015 0.020310 15 C 0.106122 -0.011611 -0.008860 0.006227 16 H -0.012960 0.003466 -0.002457 0.000851 17 H 0.026126 -0.004478 -0.002962 -0.002756 18 H -0.015342 -0.003202 0.003076 -0.000347 19 O 9.021796 -0.211090 0.042295 0.003514 20 O -0.211090 8.672661 0.147385 -0.030427 21 H 0.042295 0.147385 0.548532 0.009521 22 O 0.003514 -0.030427 0.009521 9.025305 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000812 0.001301 0.001172 -0.002173 0.001802 -0.002356 2 C 0.001301 0.012390 0.002688 -0.003047 0.003582 -0.008134 3 H 0.001172 0.002688 0.003482 -0.002883 0.005420 -0.008912 4 H -0.002173 -0.003047 -0.002883 0.007823 -0.006335 0.004420 5 C 0.001802 0.003582 0.005420 -0.006335 0.013655 -0.008344 6 C -0.002356 -0.008134 -0.008912 0.004420 -0.008344 0.139228 7 H 0.001397 0.002127 0.000576 -0.001534 -0.000278 0.018324 8 H -0.002640 -0.007557 -0.003153 0.001591 -0.001615 0.016585 9 C 0.002739 0.011433 0.004265 -0.001843 0.009000 -0.021108 10 H 0.000486 0.001789 0.000596 -0.000422 0.004837 0.002984 11 C -0.000010 0.000890 -0.000059 0.000090 -0.000475 -0.009461 12 H -0.000142 -0.000623 -0.000123 0.000050 -0.002729 0.005758 13 H 0.000079 0.000493 0.000065 -0.000004 0.001102 -0.007167 14 H 0.000032 0.000152 0.000012 -0.000004 0.000466 -0.000534 15 C -0.001593 -0.005776 -0.001681 0.003169 -0.013603 0.006339 16 H -0.000479 -0.002384 -0.001326 0.001316 -0.005169 0.005009 17 H -0.000302 -0.001263 -0.000376 0.000600 -0.004687 0.003052 18 H 0.000164 0.000714 0.000284 -0.000801 0.001918 -0.001110 19 O -0.000725 -0.001725 -0.000719 0.001523 -0.000992 -0.001542 20 O -0.000145 -0.000399 -0.000116 0.000251 -0.002499 0.001255 21 H 0.000130 0.000482 0.000054 -0.000045 0.001554 0.000302 22 O -0.001046 -0.004215 -0.000643 0.000296 0.003600 0.007134 7 8 9 10 11 12 1 H 0.001397 -0.002640 0.002739 0.000486 -0.000010 -0.000142 2 C 0.002127 -0.007557 0.011433 0.001789 0.000890 -0.000623 3 H 0.000576 -0.003153 0.004265 0.000596 -0.000059 -0.000123 4 H -0.001534 0.001591 -0.001843 -0.000422 0.000090 0.000050 5 C -0.000278 -0.001615 0.009000 0.004837 -0.000475 -0.002729 6 C 0.018324 0.016585 -0.021108 0.002984 -0.009461 0.005758 7 H 0.000064 0.001441 0.003630 0.002612 -0.003615 -0.000246 8 H 0.001441 0.029849 -0.065763 -0.007986 -0.002923 0.003816 9 C 0.003630 -0.065763 0.090634 0.018893 0.012281 0.001474 10 H 0.002612 -0.007986 0.018893 0.027177 0.004827 -0.001419 11 C -0.003615 -0.002923 0.012281 0.004827 0.008020 -0.006980 12 H -0.000246 0.003816 0.001474 -0.001419 -0.006980 0.007337 13 H -0.001231 -0.003935 0.003274 0.000779 0.001347 -0.004495 14 H 0.000304 -0.000810 -0.003868 0.000338 0.002823 -0.002934 15 C -0.004473 0.008986 -0.013401 -0.004115 -0.000584 0.001599 16 H -0.000829 0.002007 -0.003836 -0.001520 0.000090 0.000387 17 H -0.001559 0.001537 -0.002145 -0.001471 -0.000123 0.000490 18 H 0.000716 -0.000276 0.000652 0.000605 -0.000051 -0.000039 19 O -0.000314 0.000214 -0.000492 -0.000839 0.000166 0.000048 20 O -0.000447 0.001386 -0.002714 -0.000545 -0.000131 0.000131 21 H 0.000312 -0.001174 -0.001226 0.002522 0.000252 -0.000186 22 O -0.001343 0.042938 -0.171544 -0.015860 0.005154 -0.000968 13 14 15 16 17 18 1 H 0.000079 0.000032 -0.001593 -0.000479 -0.000302 0.000164 2 C 0.000493 0.000152 -0.005776 -0.002384 -0.001263 0.000714 3 H 0.000065 0.000012 -0.001681 -0.001326 -0.000376 0.000284 4 H -0.000004 -0.000004 0.003169 0.001316 0.000600 -0.000801 5 C 0.001102 0.000466 -0.013603 -0.005169 -0.004687 0.001918 6 C -0.007167 -0.000534 0.006339 0.005009 0.003052 -0.001110 7 H -0.001231 0.000304 -0.004473 -0.000829 -0.001559 0.000716 8 H -0.003935 -0.000810 0.008986 0.002007 0.001537 -0.000276 9 C 0.003274 -0.003868 -0.013401 -0.003836 -0.002145 0.000652 10 H 0.000779 0.000338 -0.004115 -0.001520 -0.001471 0.000605 11 C 0.001347 0.002823 -0.000584 0.000090 -0.000123 -0.000051 12 H -0.004495 -0.002934 0.001599 0.000387 0.000490 -0.000039 13 H 0.010733 0.000554 -0.000589 -0.000098 -0.000175 0.000003 14 H 0.000554 0.002571 -0.000341 -0.000056 -0.000078 -0.000005 15 C -0.000589 -0.000341 0.015904 0.003590 0.003537 -0.001476 16 H -0.000098 -0.000056 0.003590 0.002742 0.001732 -0.001704 17 H -0.000175 -0.000078 0.003537 0.001732 0.001558 -0.000782 18 H 0.000003 -0.000005 -0.001476 -0.001704 -0.000782 0.001917 19 O 0.000017 0.000013 0.002321 0.000662 0.000191 -0.000093 20 O -0.000075 -0.000051 0.001598 0.000234 0.001077 -0.000382 21 H 0.000085 0.000049 -0.001704 -0.000186 -0.000806 0.000051 22 O -0.001956 0.002465 0.005831 0.000655 0.001333 -0.000163 19 20 21 22 1 H -0.000725 -0.000145 0.000130 -0.001046 2 C -0.001725 -0.000399 0.000482 -0.004215 3 H -0.000719 -0.000116 0.000054 -0.000643 4 H 0.001523 0.000251 -0.000045 0.000296 5 C -0.000992 -0.002499 0.001554 0.003600 6 C -0.001542 0.001255 0.000302 0.007134 7 H -0.000314 -0.000447 0.000312 -0.001343 8 H 0.000214 0.001386 -0.001174 0.042938 9 C -0.000492 -0.002714 -0.001226 -0.171544 10 H -0.000839 -0.000545 0.002522 -0.015860 11 C 0.000166 -0.000131 0.000252 0.005154 12 H 0.000048 0.000131 -0.000186 -0.000968 13 H 0.000017 -0.000075 0.000085 -0.001956 14 H 0.000013 -0.000051 0.000049 0.002465 15 C 0.002321 0.001598 -0.001704 0.005831 16 H 0.000662 0.000234 -0.000186 0.000655 17 H 0.000191 0.001077 -0.000806 0.001333 18 H -0.000093 -0.000382 0.000051 -0.000163 19 O 0.004423 0.000527 0.000425 -0.000235 20 O 0.000527 -0.000844 -0.001412 0.002536 21 H 0.000425 -0.001412 0.002449 -0.002015 22 O -0.000235 0.002536 -0.002015 1.031765 Mulliken charges and spin densities: 1 2 1 H 0.240470 -0.001497 2 C -1.418770 0.002919 3 H 0.277585 -0.001377 4 H 0.264721 0.002039 5 C 2.217003 0.000210 6 C -0.986752 0.141724 7 H 0.355368 0.015634 8 H 0.423437 0.012519 9 C 0.899491 -0.129666 10 H 0.381523 0.034267 11 C -1.312067 0.011530 12 H 0.256285 0.000207 13 H 0.255975 -0.001193 14 H 0.251598 0.001101 15 C -1.294961 0.003541 16 H 0.256933 0.000836 17 H 0.334372 0.001342 18 H 0.249960 0.000144 19 O -0.641295 0.002853 20 O -0.487523 -0.000766 21 H 0.249834 -0.000086 22 O -0.773189 0.903722 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.635993 0.002084 5 C 2.217003 0.000210 6 C -0.207947 0.169876 9 C 1.281014 -0.095399 11 C -0.548208 0.011644 15 C -0.453696 0.005862 19 O -0.641295 0.002853 20 O -0.237689 -0.000852 22 O -0.773189 0.903722 Electronic spatial extent (au): = 1334.7732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4347 Y= -3.4838 Z= 1.0432 Tot= 3.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0677 YY= -58.5150 ZZ= -56.2538 XY= -2.6449 XZ= -1.5250 YZ= 1.1685 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8778 YY= -1.5695 ZZ= 0.6917 XY= -2.6449 XZ= -1.5250 YZ= 1.1685 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0412 YYY= 7.2862 ZZZ= -4.0988 XYY= -5.9993 XXY= -3.6706 XXZ= 5.3649 XZZ= 0.3219 YZZ= 2.4370 YYZ= -0.2941 XYZ= -2.0125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -998.9638 YYYY= -448.2509 ZZZZ= -262.1676 XXXY= 0.2351 XXXZ= -3.8624 YYYX= -12.2439 YYYZ= -9.5513 ZZZX= -1.0380 ZZZY= 2.5654 XXYY= -259.0366 XXZZ= -217.4214 YYZZ= -120.7716 XXYZ= 8.1411 YYXZ= -3.7158 ZZXY= 2.8245 N-N= 5.130351801341D+02 E-N=-2.106289781293D+03 KE= 4.592956625395D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.35756 -0.12759 -0.11927 2 C(13) 0.00475 5.33509 1.90369 1.77960 3 H(1) 0.00007 0.32757 0.11688 0.10926 4 H(1) 0.00059 2.61682 0.93375 0.87288 5 C(13) -0.00359 -4.03567 -1.44003 -1.34616 6 C(13) 0.06186 69.54536 24.81551 23.19783 7 H(1) 0.00539 24.11326 8.60421 8.04332 8 H(1) -0.00180 -8.03983 -2.86881 -2.68180 9 C(13) -0.03072 -34.53622 -12.32338 -11.52004 10 H(1) 0.01870 83.57481 29.82157 27.87756 11 C(13) 0.00088 0.98521 0.35155 0.32863 12 H(1) 0.00025 1.12738 0.40228 0.37605 13 H(1) 0.00013 0.57719 0.20595 0.19253 14 H(1) -0.00023 -1.04001 -0.37110 -0.34691 15 C(13) 0.00022 0.24349 0.08688 0.08122 16 H(1) -0.00001 -0.06237 -0.02226 -0.02081 17 H(1) 0.00006 0.27311 0.09745 0.09110 18 H(1) 0.00006 0.28153 0.10046 0.09391 19 O(17) -0.00016 0.09963 0.03555 0.03323 20 O(17) -0.00163 0.98694 0.35217 0.32921 21 H(1) 0.00024 1.07062 0.38202 0.35712 22 O(17) 0.03419 -20.72376 -7.39475 -6.91270 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001966 -0.001301 -0.000666 2 Atom 0.006122 -0.003139 -0.002983 3 Atom 0.001264 0.001063 -0.002327 4 Atom 0.002401 -0.001038 -0.001363 5 Atom 0.008728 -0.003188 -0.005540 6 Atom 0.049629 0.032770 -0.082399 7 Atom -0.005094 0.013526 -0.008431 8 Atom -0.010229 0.002349 0.007880 9 Atom -0.019011 0.011593 0.007419 10 Atom -0.009337 -0.009700 0.019036 11 Atom 0.001820 0.009511 -0.011331 12 Atom -0.001340 0.003390 -0.002049 13 Atom 0.000267 0.005957 -0.006225 14 Atom 0.005999 -0.001236 -0.004764 15 Atom 0.002491 -0.002229 -0.000262 16 Atom 0.000460 -0.000692 0.000232 17 Atom 0.001052 -0.002778 0.001726 18 Atom 0.001726 -0.001322 -0.000403 19 Atom 0.004420 -0.005372 0.000952 20 Atom -0.001812 0.006948 -0.005136 21 Atom 0.013516 -0.001839 -0.011677 22 Atom 0.370558 -0.641662 0.271104 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002052 -0.002096 0.000744 2 Atom -0.004026 -0.004508 0.001138 3 Atom -0.002748 -0.000271 0.000154 4 Atom -0.000893 0.000129 0.000148 5 Atom -0.004010 0.000994 -0.000994 6 Atom -0.133057 -0.029182 0.026457 7 Atom -0.000560 -0.003467 -0.008343 8 Atom -0.012562 -0.007324 0.010922 9 Atom -0.029855 -0.034692 -0.003998 10 Atom 0.000543 0.010539 -0.008977 11 Atom 0.019094 -0.005545 -0.008609 12 Atom 0.003673 -0.002009 -0.004529 13 Atom 0.008541 0.001447 0.001870 14 Atom 0.007497 -0.005891 -0.003878 15 Atom -0.001498 0.003030 -0.000781 16 Atom -0.001823 0.002349 -0.001426 17 Atom -0.001042 0.004412 -0.000573 18 Atom -0.000557 0.001852 -0.000245 19 Atom -0.005776 0.007317 -0.009647 20 Atom 0.008393 -0.000448 0.001741 21 Atom 0.019267 0.009111 0.007833 22 Atom -1.492488 -2.036614 1.458997 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.262 -0.450 -0.421 0.5215 0.8016 0.2926 1 H(1) Bbb -0.0016 -0.875 -0.312 -0.292 0.2330 -0.4636 0.8548 Bcc 0.0040 2.137 0.762 0.713 0.8208 -0.3776 -0.4285 Baa -0.0052 -0.693 -0.247 -0.231 0.4717 0.5519 0.6877 2 C(13) Bbb -0.0042 -0.563 -0.201 -0.188 0.0235 0.7718 -0.6355 Bcc 0.0094 1.256 0.448 0.419 0.8815 -0.3159 -0.3511 Baa -0.0023 -1.254 -0.447 -0.418 0.1043 0.0393 0.9938 3 H(1) Bbb -0.0016 -0.842 -0.301 -0.281 0.6866 0.7200 -0.1005 Bcc 0.0039 2.096 0.748 0.699 0.7195 -0.6928 -0.0481 Baa -0.0015 -0.796 -0.284 -0.266 -0.1577 -0.5717 0.8052 4 H(1) Bbb -0.0011 -0.602 -0.215 -0.201 0.1771 0.7858 0.5926 Bcc 0.0026 1.398 0.499 0.466 0.9715 -0.2361 0.0227 Baa -0.0059 -0.795 -0.284 -0.265 0.0481 0.4025 0.9142 5 C(13) Bbb -0.0041 -0.554 -0.198 -0.185 0.3011 0.8668 -0.3975 Bcc 0.0101 1.349 0.481 0.450 0.9524 -0.2944 0.0795 Baa -0.0922 -12.378 -4.417 -4.129 0.6925 0.7018 0.1667 6 C(13) Bbb -0.0882 -11.834 -4.223 -3.947 -0.0088 -0.2229 0.9748 Bcc 0.1804 24.211 8.639 8.076 0.7213 -0.6766 -0.1482 Baa -0.0128 -6.830 -2.437 -2.278 0.4105 0.2834 0.8667 7 H(1) Bbb -0.0036 -1.894 -0.676 -0.632 0.9115 -0.1561 -0.3807 Bcc 0.0164 8.725 3.113 2.910 0.0274 0.9462 -0.3224 Baa -0.0180 -9.604 -3.427 -3.204 0.8566 0.5154 0.0249 8 H(1) Bbb -0.0042 -2.233 -0.797 -0.745 0.3333 -0.5894 0.7359 Bcc 0.0222 11.837 4.224 3.948 -0.3940 0.6221 0.6766 Baa -0.0542 -7.279 -2.597 -2.428 0.7923 0.3879 0.4709 9 C(13) Bbb 0.0137 1.843 0.657 0.615 0.0369 0.7400 -0.6716 Bcc 0.0405 5.437 1.940 1.813 0.6090 -0.5496 -0.5720 Baa -0.0156 -8.309 -2.965 -2.772 0.6820 -0.6302 -0.3711 10 H(1) Bbb -0.0090 -4.803 -1.714 -1.602 0.6737 0.7388 -0.0167 Bcc 0.0246 13.112 4.679 4.374 0.2847 -0.2386 0.9284 Baa -0.0150 -2.016 -0.719 -0.672 -0.4132 0.5706 0.7097 11 C(13) Bbb -0.0128 -1.713 -0.611 -0.571 0.6783 -0.3271 0.6579 Bcc 0.0278 3.729 1.331 1.244 0.6076 0.7533 -0.2519 Baa -0.0046 -2.462 -0.879 -0.821 -0.0377 0.5051 0.8622 12 H(1) Bbb -0.0032 -1.730 -0.617 -0.577 0.9094 -0.3403 0.2391 Bcc 0.0079 4.193 1.496 1.399 0.4142 0.7931 -0.4465 Baa -0.0065 -3.486 -1.244 -1.163 -0.1727 -0.0293 0.9845 13 H(1) Bbb -0.0059 -3.137 -1.119 -1.046 0.7957 -0.5933 0.1220 Bcc 0.0124 6.623 2.363 2.209 0.5806 0.8044 0.1258 Baa -0.0075 -4.006 -1.429 -1.336 0.2567 0.2674 0.9288 14 H(1) Bbb -0.0059 -3.164 -1.129 -1.055 -0.5593 0.8248 -0.0829 Bcc 0.0134 7.170 2.558 2.392 0.7882 0.4982 -0.3613 Baa -0.0027 -0.359 -0.128 -0.120 0.3506 0.9259 -0.1403 15 C(13) Bbb -0.0022 -0.291 -0.104 -0.097 -0.4513 0.2983 0.8410 Bcc 0.0048 0.650 0.232 0.217 0.8206 -0.2316 0.5225 Baa -0.0021 -1.145 -0.409 -0.382 0.7440 0.5143 -0.4265 16 H(1) Bbb -0.0017 -0.917 -0.327 -0.306 -0.1173 0.7290 0.6744 Bcc 0.0039 2.062 0.736 0.688 0.6578 -0.4517 0.6027 Baa -0.0034 -1.791 -0.639 -0.597 0.6100 0.6477 -0.4565 17 H(1) Bbb -0.0026 -1.389 -0.496 -0.463 -0.4102 0.7510 0.5174 Bcc 0.0060 3.180 1.135 1.061 0.6779 -0.1283 0.7238 Baa -0.0015 -0.809 -0.289 -0.270 -0.4891 -0.5212 0.6994 18 H(1) Bbb -0.0014 -0.730 -0.260 -0.244 -0.1579 0.8415 0.5167 Bcc 0.0029 1.539 0.549 0.513 0.8578 -0.1423 0.4938 Baa -0.0124 0.895 0.319 0.299 0.0306 0.8176 0.5750 19 O(17) Bbb -0.0033 0.238 0.085 0.079 0.7693 0.3480 -0.5358 Bcc 0.0157 -1.133 -0.404 -0.378 0.6381 -0.4588 0.6183 Baa -0.0076 0.550 0.196 0.183 0.7362 -0.4818 0.4753 20 O(17) Bbb -0.0045 0.328 0.117 0.109 -0.4418 0.1900 0.8768 Bcc 0.0121 -0.878 -0.313 -0.293 0.5127 0.8554 0.0730 Baa -0.0163 -8.708 -3.107 -2.905 0.2197 -0.6738 0.7055 21 H(1) Bbb -0.0137 -7.299 -2.604 -2.435 -0.5712 0.4975 0.6529 Bcc 0.0300 16.007 5.712 5.339 0.7909 0.5464 0.2756 Baa -1.7169 124.234 44.330 41.440 0.5641 -0.2739 0.7789 22 O(17) Bbb -1.7115 123.840 44.189 41.309 0.5257 0.8466 -0.0830 Bcc 3.4284 -248.074 -88.519 -82.749 0.6367 -0.4563 -0.6216 --------------------------------------------------------------------------------- 1\1\GINC-NODE374\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\29-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M016\\0,2\H,1.86150233 49,-1.1392517583,-1.8772218821\C,2.01069874,-1.2659548887,-0.805382056 1\H,1.8493104649,-2.3135307885,-0.5523547486\H,3.0390876006,-1.0023389 945,-0.5651014198\C,1.0472481275,-0.3770910487,-0.0221491221\C,-0.3838 167343,-0.8287670155,-0.3572655468\H,-0.5278125163,-1.8351511637,0.040 0245155\H,-0.5007286105,-0.8883038826,-1.4403476108\C,-1.584386899,0.0 061162578,0.2000096182\H,-1.3026276004,0.3320626494,1.2113755371\C,-2. 8603603197,-0.8228289299,0.2243262455\H,-2.7721857619,-1.6372456581,0. 944004316\H,-3.0600414881,-1.2437096697,-0.761387522\H,-3.7067618968,- 0.2007551072,0.5112979458\C,1.3512242977,-0.4538572872,1.4684610606\H, 1.2402396045,-1.4814353687,1.8161078101\H,0.6964435082,0.186931456,2.0 532798452\H,2.3764094427,-0.134333616,1.6492236428\O,1.3386919882,0.92 07363438,-0.5485881745\O,0.7715401573,1.9441162698,0.2584266242\H,-0.1 133246685,2.0255772243,-0.1343486457\O,-1.682133771,1.0943169764,-0.61 61374325\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0149327\S2=0.7546 46\S2-1=0.\S2A=0.750017\RMSD=1.775e-09\RMSF=3.592e-06\Dipole=-0.561211 1,-1.366947,0.426866\Quadrupole=0.6503545,-1.1534894,0.5031349,-1.9729 352,-1.1145377,0.8916082\PG=C01 [X(C6H13O3)]\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 9 days 6 hours 7 minutes 55.3 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 29 23:54:35 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: "24-mha-r16-avtz.chk" ---- M016 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.8615023349,-1.1392517583,-1.8772218821 C,0,2.01069874,-1.2659548887,-0.8053820561 H,0,1.8493104649,-2.3135307885,-0.5523547486 H,0,3.0390876006,-1.0023389945,-0.5651014198 C,0,1.0472481275,-0.3770910487,-0.0221491221 C,0,-0.3838167343,-0.8287670155,-0.3572655468 H,0,-0.5278125163,-1.8351511637,0.0400245155 H,0,-0.5007286105,-0.8883038826,-1.4403476108 C,0,-1.584386899,0.0061162578,0.2000096182 H,0,-1.3026276004,0.3320626494,1.2113755371 C,0,-2.8603603197,-0.8228289299,0.2243262455 H,0,-2.7721857619,-1.6372456581,0.944004316 H,0,-3.0600414881,-1.2437096697,-0.761387522 H,0,-3.7067618968,-0.2007551072,0.5112979458 C,0,1.3512242977,-0.4538572872,1.4684610606 H,0,1.2402396045,-1.4814353687,1.8161078101 H,0,0.6964435082,0.186931456,2.0532798452 H,0,2.3764094427,-0.134333616,1.6492236428 O,0,1.3386919882,0.9207363438,-0.5485881745 O,0,0.7715401573,1.9441162698,0.2584266242 H,0,-0.1133246685,2.0255772243,-0.1343486457 O,0,-1.682133771,1.0943169764,-0.6161374325 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.527 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5376 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5232 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4305 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.091 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5649 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0993 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5218 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3638 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0905 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0869 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4214 calculate D2E/DX2 analytically ! ! R21 R(20,21) 0.9715 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6586 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.564 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5171 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7528 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.3065 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.9927 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 107.7243 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.285 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.1691 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.5945 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 112.0805 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.4191 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.3183 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.398 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.6651 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.2709 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 105.1336 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.4831 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 106.8081 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.9982 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 105.5202 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 111.2053 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 109.4119 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 112.5891 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.4622 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.4508 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.1671 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.8569 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.3972 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.4482 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.8259 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 112.1236 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.6051 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8267 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.627 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.7492 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 111.283 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 101.201 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 62.3222 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -174.4373 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -55.8833 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -57.8575 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 65.383 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -176.063 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -177.8181 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -54.5776 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 63.9764 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 66.3701 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -50.254 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -173.9987 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -55.4483 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -172.0724 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 64.1829 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 177.9915 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 61.3673 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -62.3774 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -60.211 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 178.6661 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 59.0535 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 60.1445 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -60.9784 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.409 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -172.9417 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 65.9354 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -53.6772 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -166.469 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 78.4713 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -48.7223 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -37.6698 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -159.0474 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) 78.7034 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 83.59 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -37.7876 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) -160.0368 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -162.3536 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 76.2688 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) -45.9804 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 66.3596 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -54.1259 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -173.9112 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -52.4009 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -172.8865 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 67.3282 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -175.5988 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) 63.9157 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) -55.8696 calculate D2E/DX2 analytically ! ! D49 D(5,19,20,21) -88.0427 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.861502 -1.139252 -1.877222 2 6 0 2.010699 -1.265955 -0.805382 3 1 0 1.849310 -2.313531 -0.552355 4 1 0 3.039088 -1.002339 -0.565101 5 6 0 1.047248 -0.377091 -0.022149 6 6 0 -0.383817 -0.828767 -0.357266 7 1 0 -0.527813 -1.835151 0.040025 8 1 0 -0.500729 -0.888304 -1.440348 9 6 0 -1.584387 0.006116 0.200010 10 1 0 -1.302628 0.332063 1.211376 11 6 0 -2.860360 -0.822829 0.224326 12 1 0 -2.772186 -1.637246 0.944004 13 1 0 -3.060041 -1.243710 -0.761388 14 1 0 -3.706762 -0.200755 0.511298 15 6 0 1.351224 -0.453857 1.468461 16 1 0 1.240240 -1.481435 1.816108 17 1 0 0.696444 0.186931 2.053280 18 1 0 2.376409 -0.134334 1.649224 19 8 0 1.338692 0.920736 -0.548588 20 8 0 0.771540 1.944116 0.258427 21 1 0 -0.113325 2.025577 -0.134349 22 8 0 -1.682134 1.094317 -0.616137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089566 0.000000 3 H 1.770410 1.089718 0.000000 4 H 1.768364 1.088491 1.770581 0.000000 5 C 2.164531 1.527013 2.161995 2.157118 0.000000 6 C 2.729125 2.475004 2.688762 3.433598 1.537615 7 H 3.141486 2.735459 2.496092 3.712483 2.147236 8 H 2.415361 2.617837 2.888336 3.648199 2.160754 9 C 4.183409 3.943808 4.211543 4.793630 2.668652 10 H 4.660034 4.195128 4.477122 4.877191 2.747071 11 C 5.178090 4.998387 5.000642 5.954738 3.940664 12 H 5.447787 5.106290 4.904557 6.037500 4.136365 13 H 5.047533 5.070980 5.028911 6.107059 4.262315 14 H 6.131180 5.963024 6.038635 6.878056 4.787094 15 C 3.453077 2.502953 2.791088 2.699091 1.523225 16 H 3.760817 2.740848 2.583208 3.022506 2.153140 17 H 4.308708 3.465558 3.790877 3.709214 2.179126 18 H 3.702811 2.727526 3.142241 2.468970 2.149206 19 O 2.506422 2.301989 3.274329 2.567068 1.430536 20 O 3.905915 3.601633 4.466152 3.808092 2.354303 21 H 4.117486 3.974411 4.780641 4.392212 2.670643 22 O 4.374531 4.386765 4.908013 5.166092 3.157117 6 7 8 9 10 6 C 0.000000 7 H 1.091505 0.000000 8 H 1.090999 1.757485 0.000000 9 C 1.564914 2.128899 2.159878 0.000000 10 H 2.156936 2.582483 3.027205 1.099314 0.000000 11 C 2.543925 2.549420 2.888475 1.521792 2.175907 12 H 2.837472 2.427665 3.377213 2.159869 2.471692 13 H 2.738188 2.721075 2.671588 2.159608 3.076257 14 H 3.491528 3.605422 3.815795 2.155034 2.560052 15 C 2.546410 2.734810 3.475578 3.230845 2.779693 16 H 2.790535 2.530928 3.739957 3.578142 3.181297 17 H 2.830077 3.104967 3.846399 2.944400 2.173971 18 H 3.482396 3.730524 4.288571 4.219935 3.734240 19 O 2.462601 3.380121 2.729712 3.152986 3.228092 20 O 3.066400 4.002359 3.539365 3.051172 2.794459 21 H 2.875785 3.886828 3.216585 2.520723 2.468483 22 O 2.334715 3.216332 2.450679 1.363756 2.016150 11 12 13 14 15 11 C 0.000000 12 H 1.090406 0.000000 13 H 1.090250 1.773723 0.000000 14 H 1.088910 1.767533 1.767973 0.000000 15 C 4.406978 4.321802 5.005533 5.153974 0.000000 16 H 4.447747 4.109063 5.019204 5.274040 1.090455 17 H 4.124990 4.073021 4.907165 4.681477 1.086904 18 H 5.470660 5.409631 6.049526 6.189044 1.088933 19 O 4.611882 5.066598 4.907032 5.276145 2.440933 20 O 4.565945 5.084699 5.087561 4.971882 2.747816 21 H 3.973446 4.652812 4.445734 4.276237 3.295679 22 O 2.402092 3.329218 2.717737 2.654702 3.992951 16 17 18 19 20 16 H 0.000000 17 H 1.770710 0.000000 18 H 1.770146 1.757486 0.000000 19 O 3.372226 2.778609 2.649605 0.000000 20 O 3.792157 2.512934 2.971511 1.421352 0.000000 21 H 4.235039 2.970195 3.747682 1.870994 0.971542 22 O 4.592448 3.688735 4.807621 3.026563 2.739988 21 22 21 H 0.000000 22 O 1.886936 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 1.866470 -1.120269 -1.881462 2 6 0 2.011885 -1.258545 -0.810533 3 1 0 1.848257 -2.308527 -0.569188 4 1 0 3.039807 -0.998894 -0.564017 5 6 0 1.046979 -0.376735 -0.021143 6 6 0 -0.383546 -0.822881 -0.365838 7 1 0 -0.530213 -1.833229 0.020257 8 1 0 -0.496885 -0.870759 -1.449878 9 6 0 -1.584880 0.007673 0.196239 10 1 0 -1.306100 0.322482 1.211949 11 6 0 -2.862025 -0.819747 0.207469 12 1 0 -2.777356 -1.641876 0.918750 13 1 0 -3.058941 -1.229869 -0.783323 14 1 0 -3.708565 -0.199604 0.498188 15 6 0 1.345827 -0.469733 1.469579 16 1 0 1.232310 -1.500791 1.805920 17 1 0 0.689928 0.165702 2.058969 18 1 0 2.370820 -0.153541 1.657164 19 8 0 1.341914 0.926209 -0.532790 20 8 0 0.773402 1.941736 0.283139 21 1 0 -0.110025 2.028566 -0.111717 22 8 0 -1.678434 1.104607 -0.608630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2659881 1.1967875 0.9919035 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 513.0500281568 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 = 513.0351801341 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r16-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) = -462.014932665 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 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 0.12271598D+03 **** Warning!!: The largest beta MO coefficient is 0.11950721D+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= 7.14D+01 1.21D+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= 7.52D+00 1.79D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.60D-01 1.22D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.90D-03 1.09D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.35D-05 6.52D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 7.78D-07 7.56D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 8.82D-09 6.88D-06. 44 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 8.66D-11 6.12D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 8.60D-13 5.15D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.04D-14 6.18D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.20D-15 1.64D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.29D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 518 with 69 vectors. Isotropic polarizability for W= 0.000000 89.68 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 -- -19.31255 -19.30180 -19.28748 -10.36139 -10.35733 Alpha occ. eigenvalues -- -10.31452 -10.28988 -10.28389 -10.27868 -1.22315 Alpha occ. eigenvalues -- -1.15619 -1.01238 -0.90349 -0.86432 -0.80588 Alpha occ. eigenvalues -- -0.79950 -0.70126 -0.67282 -0.61353 -0.59687 Alpha occ. eigenvalues -- -0.57222 -0.57063 -0.55204 -0.52574 -0.51260 Alpha occ. eigenvalues -- -0.50431 -0.49177 -0.48203 -0.47554 -0.47034 Alpha occ. eigenvalues -- -0.46213 -0.44767 -0.43458 -0.39790 -0.38644 Alpha occ. eigenvalues -- -0.36560 -0.35294 Alpha virt. eigenvalues -- 0.02569 0.03296 0.03587 0.04212 0.05172 Alpha virt. eigenvalues -- 0.05260 0.05726 0.06186 0.06508 0.07370 Alpha virt. eigenvalues -- 0.07729 0.07992 0.09363 0.10250 0.10662 Alpha virt. eigenvalues -- 0.10826 0.11289 0.11735 0.11969 0.12246 Alpha virt. eigenvalues -- 0.12824 0.13355 0.13526 0.13903 0.14350 Alpha virt. eigenvalues -- 0.14729 0.14890 0.15346 0.16127 0.16542 Alpha virt. eigenvalues -- 0.16970 0.17370 0.17375 0.18504 0.18980 Alpha virt. eigenvalues -- 0.19823 0.20126 0.20785 0.21390 0.21606 Alpha virt. eigenvalues -- 0.22478 0.22932 0.23339 0.23973 0.24235 Alpha virt. eigenvalues -- 0.24414 0.24960 0.25062 0.25810 0.26685 Alpha virt. eigenvalues -- 0.27163 0.27325 0.27650 0.28279 0.28588 Alpha virt. eigenvalues -- 0.28879 0.29577 0.29934 0.30355 0.31069 Alpha virt. eigenvalues -- 0.31625 0.31997 0.32291 0.33356 0.33775 Alpha virt. eigenvalues -- 0.33932 0.34030 0.34842 0.35654 0.35750 Alpha virt. eigenvalues -- 0.36044 0.36716 0.37080 0.37371 0.38443 Alpha virt. eigenvalues -- 0.38676 0.38967 0.39087 0.39415 0.39564 Alpha virt. eigenvalues -- 0.40222 0.40807 0.41280 0.41569 0.42315 Alpha virt. eigenvalues -- 0.42493 0.43314 0.43384 0.43532 0.44108 Alpha virt. eigenvalues -- 0.44868 0.45408 0.45620 0.46000 0.46570 Alpha virt. eigenvalues -- 0.47155 0.47621 0.47967 0.48503 0.48743 Alpha virt. eigenvalues -- 0.49188 0.49478 0.50204 0.50604 0.51083 Alpha virt. eigenvalues -- 0.51536 0.52156 0.52287 0.52771 0.53416 Alpha virt. eigenvalues -- 0.53738 0.54595 0.55379 0.55549 0.56401 Alpha virt. eigenvalues -- 0.57146 0.57484 0.57541 0.57848 0.59607 Alpha virt. eigenvalues -- 0.59675 0.60208 0.60527 0.60851 0.61136 Alpha virt. eigenvalues -- 0.61919 0.62607 0.63297 0.64226 0.64577 Alpha virt. eigenvalues -- 0.65205 0.65354 0.66295 0.67099 0.67242 Alpha virt. eigenvalues -- 0.67753 0.69656 0.69990 0.70642 0.71420 Alpha virt. eigenvalues -- 0.72608 0.73216 0.74120 0.74722 0.74963 Alpha virt. eigenvalues -- 0.75456 0.75632 0.76379 0.76938 0.77989 Alpha virt. eigenvalues -- 0.78568 0.78795 0.79179 0.80151 0.80986 Alpha virt. eigenvalues -- 0.81493 0.82180 0.82571 0.83324 0.83707 Alpha virt. eigenvalues -- 0.83944 0.85304 0.86312 0.87231 0.87501 Alpha virt. eigenvalues -- 0.87774 0.88709 0.88991 0.89721 0.89908 Alpha virt. eigenvalues -- 0.90501 0.90845 0.91848 0.92135 0.92699 Alpha virt. eigenvalues -- 0.92854 0.93971 0.94637 0.95202 0.95473 Alpha virt. eigenvalues -- 0.96017 0.96510 0.96806 0.97601 0.98100 Alpha virt. eigenvalues -- 0.98551 0.99412 1.00114 1.01540 1.01811 Alpha virt. eigenvalues -- 1.02596 1.02812 1.03540 1.03941 1.05193 Alpha virt. eigenvalues -- 1.05473 1.05868 1.06573 1.07116 1.08226 Alpha virt. eigenvalues -- 1.08564 1.08945 1.09348 1.10306 1.10941 Alpha virt. eigenvalues -- 1.11454 1.12462 1.12561 1.13675 1.13774 Alpha virt. eigenvalues -- 1.14767 1.14805 1.16148 1.16687 1.17090 Alpha virt. eigenvalues -- 1.17962 1.18653 1.18775 1.19277 1.20754 Alpha virt. eigenvalues -- 1.20930 1.21287 1.23002 1.23182 1.23602 Alpha virt. eigenvalues -- 1.24386 1.25415 1.26113 1.26811 1.27904 Alpha virt. eigenvalues -- 1.28373 1.29326 1.29976 1.31132 1.31994 Alpha virt. eigenvalues -- 1.32162 1.32603 1.33796 1.34179 1.35358 Alpha virt. eigenvalues -- 1.35824 1.36489 1.37434 1.38160 1.38873 Alpha virt. eigenvalues -- 1.39704 1.40805 1.41492 1.42046 1.42349 Alpha virt. eigenvalues -- 1.43506 1.44885 1.45093 1.45524 1.46056 Alpha virt. eigenvalues -- 1.47364 1.47526 1.48407 1.48898 1.50021 Alpha virt. eigenvalues -- 1.50737 1.51670 1.52355 1.53211 1.53784 Alpha virt. eigenvalues -- 1.54448 1.54792 1.55039 1.55874 1.57064 Alpha virt. eigenvalues -- 1.57287 1.58127 1.58662 1.59053 1.59885 Alpha virt. eigenvalues -- 1.60450 1.61138 1.61215 1.62053 1.62461 Alpha virt. eigenvalues -- 1.63352 1.63825 1.64033 1.65117 1.65763 Alpha virt. eigenvalues -- 1.66403 1.67644 1.68000 1.68983 1.69481 Alpha virt. eigenvalues -- 1.69952 1.70967 1.71411 1.72745 1.72907 Alpha virt. eigenvalues -- 1.73621 1.74277 1.74993 1.75852 1.76533 Alpha virt. eigenvalues -- 1.77669 1.77828 1.79020 1.79558 1.79887 Alpha virt. eigenvalues -- 1.80758 1.81773 1.82553 1.83715 1.84841 Alpha virt. eigenvalues -- 1.84968 1.85815 1.86761 1.87494 1.87871 Alpha virt. eigenvalues -- 1.88700 1.89009 1.90976 1.92405 1.93024 Alpha virt. eigenvalues -- 1.93632 1.94499 1.95963 1.96257 1.97065 Alpha virt. eigenvalues -- 1.99198 1.99787 2.00347 2.00826 2.02612 Alpha virt. eigenvalues -- 2.03216 2.04745 2.04788 2.06044 2.07331 Alpha virt. eigenvalues -- 2.08529 2.08882 2.09677 2.09804 2.10150 Alpha virt. eigenvalues -- 2.11436 2.12305 2.14131 2.14793 2.15588 Alpha virt. eigenvalues -- 2.16485 2.17539 2.18859 2.18879 2.20147 Alpha virt. eigenvalues -- 2.21174 2.21530 2.24266 2.25038 2.25840 Alpha virt. eigenvalues -- 2.27160 2.27232 2.29892 2.30700 2.31439 Alpha virt. eigenvalues -- 2.32452 2.33868 2.35377 2.37067 2.37672 Alpha virt. eigenvalues -- 2.38728 2.40135 2.40985 2.42555 2.44400 Alpha virt. eigenvalues -- 2.45256 2.45957 2.48079 2.48909 2.50935 Alpha virt. eigenvalues -- 2.52212 2.52691 2.55774 2.56952 2.57855 Alpha virt. eigenvalues -- 2.58887 2.59370 2.62098 2.64925 2.66680 Alpha virt. eigenvalues -- 2.67916 2.69363 2.69946 2.71555 2.74048 Alpha virt. eigenvalues -- 2.76417 2.77235 2.78470 2.80037 2.82263 Alpha virt. eigenvalues -- 2.85077 2.87472 2.88013 2.90549 2.92118 Alpha virt. eigenvalues -- 2.94281 2.95510 2.95888 3.00021 3.01939 Alpha virt. eigenvalues -- 3.02140 3.02984 3.06410 3.07245 3.10647 Alpha virt. eigenvalues -- 3.13400 3.14813 3.17101 3.19713 3.22265 Alpha virt. eigenvalues -- 3.22908 3.24064 3.25303 3.27323 3.29160 Alpha virt. eigenvalues -- 3.29648 3.31449 3.32448 3.34897 3.36170 Alpha virt. eigenvalues -- 3.36551 3.39178 3.39792 3.41774 3.42641 Alpha virt. eigenvalues -- 3.43978 3.44525 3.45231 3.47038 3.48152 Alpha virt. eigenvalues -- 3.49327 3.51037 3.51615 3.53588 3.54138 Alpha virt. eigenvalues -- 3.55394 3.55982 3.56506 3.57380 3.58343 Alpha virt. eigenvalues -- 3.59059 3.60237 3.61552 3.62633 3.63460 Alpha virt. eigenvalues -- 3.64231 3.65015 3.66036 3.68511 3.68793 Alpha virt. eigenvalues -- 3.69583 3.71828 3.72081 3.73188 3.73860 Alpha virt. eigenvalues -- 3.74048 3.75146 3.76742 3.78206 3.79070 Alpha virt. eigenvalues -- 3.80194 3.81542 3.82396 3.84760 3.84861 Alpha virt. eigenvalues -- 3.85690 3.88015 3.88392 3.89176 3.89579 Alpha virt. eigenvalues -- 3.91592 3.91767 3.94504 3.94802 3.96293 Alpha virt. eigenvalues -- 3.97573 4.00018 4.00539 4.01523 4.01933 Alpha virt. eigenvalues -- 4.02990 4.04865 4.05618 4.06755 4.07206 Alpha virt. eigenvalues -- 4.08382 4.09787 4.10237 4.11866 4.13354 Alpha virt. eigenvalues -- 4.15524 4.16833 4.17068 4.17654 4.19737 Alpha virt. eigenvalues -- 4.20583 4.21848 4.23147 4.25145 4.26540 Alpha virt. eigenvalues -- 4.27437 4.28728 4.29690 4.31636 4.32103 Alpha virt. eigenvalues -- 4.33661 4.34332 4.37067 4.38091 4.40028 Alpha virt. eigenvalues -- 4.40324 4.42251 4.44864 4.45668 4.47199 Alpha virt. eigenvalues -- 4.47545 4.50256 4.51762 4.52545 4.53060 Alpha virt. eigenvalues -- 4.54885 4.55080 4.58414 4.59735 4.60658 Alpha virt. eigenvalues -- 4.61787 4.63215 4.65259 4.66408 4.66451 Alpha virt. eigenvalues -- 4.68434 4.68525 4.70638 4.71617 4.72576 Alpha virt. eigenvalues -- 4.73865 4.75186 4.76651 4.77771 4.80718 Alpha virt. eigenvalues -- 4.81395 4.82252 4.85683 4.86438 4.88791 Alpha virt. eigenvalues -- 4.90910 4.91419 4.91893 4.94602 4.95060 Alpha virt. eigenvalues -- 4.97060 4.99613 5.00690 5.01450 5.02581 Alpha virt. eigenvalues -- 5.02913 5.04922 5.06014 5.07922 5.08727 Alpha virt. eigenvalues -- 5.10412 5.11965 5.12035 5.13313 5.15662 Alpha virt. eigenvalues -- 5.16695 5.19224 5.19548 5.21702 5.21968 Alpha virt. eigenvalues -- 5.22425 5.23532 5.24414 5.26224 5.28917 Alpha virt. eigenvalues -- 5.29673 5.32525 5.33325 5.33842 5.35380 Alpha virt. eigenvalues -- 5.36543 5.37519 5.38905 5.40485 5.43354 Alpha virt. eigenvalues -- 5.46289 5.48788 5.50087 5.51746 5.53850 Alpha virt. eigenvalues -- 5.55504 5.56902 5.58610 5.59855 5.63536 Alpha virt. eigenvalues -- 5.68138 5.68771 5.71158 5.74056 5.76017 Alpha virt. eigenvalues -- 5.81647 5.84333 5.86301 5.87755 5.89502 Alpha virt. eigenvalues -- 5.90054 5.92740 5.94635 5.96786 6.01142 Alpha virt. eigenvalues -- 6.03993 6.05938 6.06599 6.10004 6.13155 Alpha virt. eigenvalues -- 6.16007 6.23215 6.35592 6.36938 6.41277 Alpha virt. eigenvalues -- 6.46751 6.48011 6.51774 6.53818 6.55090 Alpha virt. eigenvalues -- 6.59287 6.59732 6.61242 6.64225 6.66413 Alpha virt. eigenvalues -- 6.68540 6.69806 6.70964 6.72531 6.75340 Alpha virt. eigenvalues -- 6.76939 6.78904 6.83792 6.86534 6.88161 Alpha virt. eigenvalues -- 6.98635 7.02201 7.03239 7.04362 7.08757 Alpha virt. eigenvalues -- 7.10359 7.12229 7.14374 7.16476 7.20720 Alpha virt. eigenvalues -- 7.28638 7.37356 7.43290 7.48310 7.51810 Alpha virt. eigenvalues -- 7.52408 7.58419 7.74826 7.80748 7.89304 Alpha virt. eigenvalues -- 8.30867 8.45948 15.00649 15.83092 15.88435 Alpha virt. eigenvalues -- 17.43547 17.52030 18.13023 18.18217 18.46658 Alpha virt. eigenvalues -- 19.51651 Beta occ. eigenvalues -- -19.30172 -19.29317 -19.28753 -10.36173 -10.35741 Beta occ. eigenvalues -- -10.31235 -10.28978 -10.28379 -10.27867 -1.22282 Beta occ. eigenvalues -- -1.10485 -1.01213 -0.89627 -0.85799 -0.80256 Beta occ. eigenvalues -- -0.79864 -0.69260 -0.66914 -0.60577 -0.59013 Beta occ. eigenvalues -- -0.56454 -0.56070 -0.54041 -0.51968 -0.50716 Beta occ. eigenvalues -- -0.49733 -0.48467 -0.47592 -0.46911 -0.46475 Beta occ. eigenvalues -- -0.45415 -0.44310 -0.41832 -0.36919 -0.36522 Beta occ. eigenvalues -- -0.35196 Beta virt. eigenvalues -- -0.08181 0.02588 0.03338 0.03588 0.04248 Beta virt. eigenvalues -- 0.05188 0.05286 0.05755 0.06197 0.06541 Beta virt. eigenvalues -- 0.07381 0.07761 0.08001 0.09414 0.10303 Beta virt. eigenvalues -- 0.10674 0.10844 0.11352 0.11761 0.12002 Beta virt. eigenvalues -- 0.12263 0.12888 0.13409 0.13560 0.13999 Beta virt. eigenvalues -- 0.14377 0.14746 0.14935 0.15361 0.16176 Beta virt. eigenvalues -- 0.16601 0.16985 0.17387 0.17414 0.18574 Beta virt. eigenvalues -- 0.19010 0.19867 0.20161 0.20837 0.21436 Beta virt. eigenvalues -- 0.21776 0.22536 0.23018 0.23470 0.24038 Beta virt. eigenvalues -- 0.24414 0.24483 0.25018 0.25122 0.25865 Beta virt. eigenvalues -- 0.26748 0.27179 0.27457 0.27794 0.28402 Beta virt. eigenvalues -- 0.28736 0.29016 0.29609 0.30167 0.30475 Beta virt. eigenvalues -- 0.31106 0.31683 0.32106 0.32304 0.33369 Beta virt. eigenvalues -- 0.33827 0.34027 0.34066 0.34910 0.35710 Beta virt. eigenvalues -- 0.35800 0.36123 0.36769 0.37119 0.37459 Beta virt. eigenvalues -- 0.38485 0.38705 0.38985 0.39153 0.39504 Beta virt. eigenvalues -- 0.39841 0.40348 0.40896 0.41366 0.41621 Beta virt. eigenvalues -- 0.42514 0.42560 0.43338 0.43422 0.43584 Beta virt. eigenvalues -- 0.44167 0.44976 0.45431 0.45703 0.46120 Beta virt. eigenvalues -- 0.46587 0.47178 0.47718 0.48034 0.48535 Beta virt. eigenvalues -- 0.48768 0.49229 0.49544 0.50250 0.50659 Beta virt. eigenvalues -- 0.51155 0.51603 0.52196 0.52334 0.52794 Beta virt. eigenvalues -- 0.53449 0.53834 0.54638 0.55449 0.55662 Beta virt. eigenvalues -- 0.56461 0.57182 0.57536 0.57626 0.57876 Beta virt. eigenvalues -- 0.59652 0.59731 0.60337 0.60591 0.61030 Beta virt. eigenvalues -- 0.61481 0.61960 0.62646 0.63331 0.64275 Beta virt. eigenvalues -- 0.64694 0.65382 0.65481 0.66453 0.67126 Beta virt. eigenvalues -- 0.67429 0.67794 0.69757 0.70085 0.70689 Beta virt. eigenvalues -- 0.71481 0.72681 0.73222 0.74187 0.74783 Beta virt. eigenvalues -- 0.75010 0.75557 0.75661 0.76396 0.76964 Beta virt. eigenvalues -- 0.78023 0.78623 0.78818 0.79285 0.80182 Beta virt. eigenvalues -- 0.81043 0.81514 0.82256 0.82614 0.83362 Beta virt. eigenvalues -- 0.83721 0.84002 0.85330 0.86365 0.87262 Beta virt. eigenvalues -- 0.87501 0.87773 0.88742 0.89024 0.89740 Beta virt. eigenvalues -- 0.89939 0.90545 0.90971 0.91913 0.92254 Beta virt. eigenvalues -- 0.92707 0.92889 0.94044 0.94726 0.95256 Beta virt. eigenvalues -- 0.95590 0.96049 0.96619 0.96887 0.97613 Beta virt. eigenvalues -- 0.98225 0.98619 0.99546 1.00208 1.01572 Beta virt. eigenvalues -- 1.01924 1.02662 1.02966 1.03596 1.03976 Beta virt. eigenvalues -- 1.05254 1.05495 1.05933 1.06666 1.07218 Beta virt. eigenvalues -- 1.08267 1.08664 1.08986 1.09491 1.10319 Beta virt. eigenvalues -- 1.11093 1.11510 1.12513 1.12595 1.13696 Beta virt. eigenvalues -- 1.13956 1.14790 1.14888 1.16243 1.16775 Beta virt. eigenvalues -- 1.17245 1.18051 1.18759 1.18809 1.19369 Beta virt. eigenvalues -- 1.20865 1.21011 1.21330 1.23019 1.23252 Beta virt. eigenvalues -- 1.23626 1.24405 1.25476 1.26211 1.26854 Beta virt. eigenvalues -- 1.28183 1.28428 1.29427 1.30053 1.31232 Beta virt. eigenvalues -- 1.32082 1.32254 1.32762 1.33872 1.34293 Beta virt. eigenvalues -- 1.35408 1.35885 1.36559 1.37560 1.38237 Beta virt. eigenvalues -- 1.39032 1.39846 1.40868 1.41556 1.42079 Beta virt. eigenvalues -- 1.42404 1.43589 1.45092 1.45151 1.45578 Beta virt. eigenvalues -- 1.46092 1.47462 1.47744 1.48506 1.48988 Beta virt. eigenvalues -- 1.50096 1.50758 1.51754 1.52357 1.53248 Beta virt. eigenvalues -- 1.53819 1.54525 1.55086 1.55202 1.55896 Beta virt. eigenvalues -- 1.57138 1.57366 1.58149 1.58697 1.59100 Beta virt. eigenvalues -- 1.59947 1.60480 1.61204 1.61256 1.62114 Beta virt. eigenvalues -- 1.62498 1.63372 1.63923 1.64084 1.65205 Beta virt. eigenvalues -- 1.65835 1.66444 1.67685 1.68051 1.69075 Beta virt. eigenvalues -- 1.69528 1.70011 1.71051 1.71453 1.72784 Beta virt. eigenvalues -- 1.73057 1.73736 1.74466 1.75112 1.76008 Beta virt. eigenvalues -- 1.76695 1.77770 1.77876 1.79081 1.79642 Beta virt. eigenvalues -- 1.79987 1.80904 1.81839 1.82601 1.83788 Beta virt. eigenvalues -- 1.84980 1.85039 1.85936 1.86786 1.87612 Beta virt. eigenvalues -- 1.88001 1.88766 1.89181 1.91055 1.92598 Beta virt. eigenvalues -- 1.93073 1.93724 1.94679 1.96043 1.96493 Beta virt. eigenvalues -- 1.97248 1.99328 1.99888 2.00632 2.00976 Beta virt. eigenvalues -- 2.02740 2.03351 2.04827 2.04929 2.06197 Beta virt. eigenvalues -- 2.07376 2.08618 2.08974 2.09865 2.10015 Beta virt. eigenvalues -- 2.10283 2.11635 2.12413 2.14178 2.14850 Beta virt. eigenvalues -- 2.15679 2.16620 2.17657 2.18890 2.19061 Beta virt. eigenvalues -- 2.20287 2.21350 2.21639 2.24409 2.25151 Beta virt. eigenvalues -- 2.25953 2.27292 2.27343 2.30200 2.30920 Beta virt. eigenvalues -- 2.31524 2.32739 2.33976 2.35726 2.37351 Beta virt. eigenvalues -- 2.37863 2.38850 2.40231 2.41299 2.43483 Beta virt. eigenvalues -- 2.44569 2.45762 2.46042 2.48266 2.49175 Beta virt. eigenvalues -- 2.51242 2.52576 2.53024 2.56449 2.57442 Beta virt. eigenvalues -- 2.58214 2.59018 2.59954 2.62467 2.65208 Beta virt. eigenvalues -- 2.66979 2.68391 2.69892 2.70343 2.71693 Beta virt. eigenvalues -- 2.74316 2.76746 2.77655 2.79079 2.80298 Beta virt. eigenvalues -- 2.82496 2.85334 2.87973 2.88505 2.91181 Beta virt. eigenvalues -- 2.92423 2.94989 2.96058 2.97080 3.00157 Beta virt. eigenvalues -- 3.02223 3.02365 3.03116 3.06890 3.07402 Beta virt. eigenvalues -- 3.10858 3.13563 3.14912 3.17197 3.19809 Beta virt. eigenvalues -- 3.22385 3.22985 3.24144 3.25401 3.27382 Beta virt. eigenvalues -- 3.29270 3.29768 3.31549 3.32547 3.35088 Beta virt. eigenvalues -- 3.36304 3.36650 3.39239 3.39892 3.41830 Beta virt. eigenvalues -- 3.42689 3.44124 3.44606 3.45321 3.47090 Beta virt. eigenvalues -- 3.48275 3.49397 3.51126 3.51720 3.53746 Beta virt. eigenvalues -- 3.54291 3.55539 3.56099 3.56650 3.57582 Beta virt. eigenvalues -- 3.58383 3.59212 3.60313 3.61670 3.62711 Beta virt. eigenvalues -- 3.63585 3.64275 3.65081 3.66111 3.68677 Beta virt. eigenvalues -- 3.68909 3.69678 3.71903 3.72158 3.73291 Beta virt. eigenvalues -- 3.73915 3.74135 3.75323 3.76840 3.78272 Beta virt. eigenvalues -- 3.79148 3.80352 3.81627 3.82553 3.84856 Beta virt. eigenvalues -- 3.84991 3.85871 3.88257 3.88484 3.89261 Beta virt. eigenvalues -- 3.89757 3.91682 3.91872 3.94598 3.94972 Beta virt. eigenvalues -- 3.96485 3.97648 4.00100 4.00630 4.01691 Beta virt. eigenvalues -- 4.01999 4.03109 4.05272 4.05837 4.06869 Beta virt. eigenvalues -- 4.07337 4.08511 4.09922 4.10627 4.12085 Beta virt. eigenvalues -- 4.13433 4.15753 4.16963 4.17225 4.17918 Beta virt. eigenvalues -- 4.19885 4.20838 4.22120 4.23293 4.25267 Beta virt. eigenvalues -- 4.26716 4.27742 4.28925 4.29829 4.31759 Beta virt. eigenvalues -- 4.32287 4.33863 4.34663 4.37229 4.38654 Beta virt. eigenvalues -- 4.40172 4.40415 4.42326 4.45049 4.45872 Beta virt. eigenvalues -- 4.47349 4.47681 4.50342 4.51814 4.52613 Beta virt. eigenvalues -- 4.53226 4.54996 4.55315 4.58492 4.59780 Beta virt. eigenvalues -- 4.60789 4.61844 4.63413 4.65356 4.66472 Beta virt. eigenvalues -- 4.66747 4.68612 4.68803 4.70731 4.71738 Beta virt. eigenvalues -- 4.72777 4.73943 4.75345 4.77043 4.78043 Beta virt. eigenvalues -- 4.80785 4.81506 4.82560 4.85907 4.86996 Beta virt. eigenvalues -- 4.89148 4.91055 4.91508 4.92119 4.94836 Beta virt. eigenvalues -- 4.95718 4.97207 4.99808 5.00905 5.01669 Beta virt. eigenvalues -- 5.02836 5.03296 5.05131 5.06080 5.07987 Beta virt. eigenvalues -- 5.08828 5.10589 5.12069 5.12197 5.13480 Beta virt. eigenvalues -- 5.15863 5.16757 5.19415 5.19862 5.21934 Beta virt. eigenvalues -- 5.22230 5.22558 5.23775 5.24601 5.26380 Beta virt. eigenvalues -- 5.29032 5.29877 5.32721 5.33505 5.33955 Beta virt. eigenvalues -- 5.35508 5.36695 5.37668 5.39148 5.40600 Beta virt. eigenvalues -- 5.43547 5.46501 5.48890 5.50314 5.51990 Beta virt. eigenvalues -- 5.54256 5.55577 5.57169 5.58792 5.59929 Beta virt. eigenvalues -- 5.63700 5.68414 5.68869 5.71329 5.74389 Beta virt. eigenvalues -- 5.76331 5.81759 5.84456 5.86419 5.87864 Beta virt. eigenvalues -- 5.89623 5.90183 5.92843 5.94687 5.96873 Beta virt. eigenvalues -- 6.01244 6.04489 6.06313 6.07904 6.10409 Beta virt. eigenvalues -- 6.13324 6.16115 6.23339 6.36290 6.37348 Beta virt. eigenvalues -- 6.41904 6.47978 6.48285 6.53432 6.54963 Beta virt. eigenvalues -- 6.55863 6.59659 6.61111 6.62345 6.65929 Beta virt. eigenvalues -- 6.67287 6.69767 6.71766 6.72934 6.74746 Beta virt. eigenvalues -- 6.76512 6.78780 6.80765 6.84655 6.87358 Beta virt. eigenvalues -- 6.88525 6.99300 7.04324 7.06520 7.07495 Beta virt. eigenvalues -- 7.09299 7.11117 7.12850 7.17106 7.18251 Beta virt. eigenvalues -- 7.21963 7.28816 7.37764 7.47359 7.50350 Beta virt. eigenvalues -- 7.52854 7.54230 7.60086 7.74906 7.80770 Beta virt. eigenvalues -- 7.89453 8.30881 8.45961 15.03744 15.83090 Beta virt. eigenvalues -- 15.88559 17.43603 17.52038 18.13166 18.18244 Beta virt. eigenvalues -- 18.46693 19.51776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419557 0.491061 -0.003871 -0.005832 -0.141485 -0.004354 2 C 0.491061 7.008350 0.422933 0.407342 -0.846559 0.055969 3 H -0.003871 0.422933 0.388199 -0.021479 -0.046348 0.003253 4 H -0.005832 0.407342 -0.021479 0.422075 -0.055014 0.001973 5 C -0.141485 -0.846559 -0.046348 -0.055014 6.804183 -0.473978 6 C -0.004354 0.055969 0.003253 0.001973 -0.473978 6.636052 7 H 0.007006 0.007567 -0.016112 0.001491 0.033995 0.200382 8 H -0.027222 -0.105632 -0.002421 -0.004488 -0.105859 0.377758 9 C 0.005253 -0.014492 0.004552 0.001219 0.040011 -0.196274 10 H 0.000902 0.004104 0.002108 0.000108 -0.020470 -0.054742 11 C -0.001197 -0.007289 0.000437 0.000073 -0.023739 0.037129 12 H -0.000321 -0.000756 0.000316 -0.000100 -0.000841 0.003516 13 H -0.000089 -0.000461 -0.000069 0.000154 0.008744 -0.017259 14 H 0.000104 0.000564 -0.000144 0.000017 -0.007279 0.007259 15 C -0.003740 -0.054253 -0.004461 -0.016424 -0.488987 -0.016437 16 H -0.001666 -0.027572 -0.004234 -0.001859 0.082826 -0.014250 17 H 0.000802 0.022778 -0.000038 0.001998 -0.140415 -0.048430 18 H -0.004327 -0.022403 0.003752 -0.016924 -0.040946 0.021270 19 O 0.034845 0.069579 -0.006980 0.026358 -0.703845 0.254075 20 O -0.003881 0.003647 0.001740 -0.004520 -0.047928 -0.030865 21 H -0.001079 0.005470 0.000836 -0.000584 -0.004974 0.051459 22 O -0.000936 -0.001175 0.000447 -0.000306 -0.038094 0.193245 7 8 9 10 11 12 1 H 0.007006 -0.027222 0.005253 0.000902 -0.001197 -0.000321 2 C 0.007567 -0.105632 -0.014492 0.004104 -0.007289 -0.000756 3 H -0.016112 -0.002421 0.004552 0.002108 0.000437 0.000316 4 H 0.001491 -0.004488 0.001219 0.000108 0.000073 -0.000100 5 C 0.033995 -0.105859 0.040011 -0.020470 -0.023739 -0.000841 6 C 0.200382 0.377758 -0.196274 -0.054742 0.037129 0.003516 7 H 0.512100 -0.033777 -0.045298 -0.003290 -0.020092 -0.013874 8 H -0.033777 0.514595 -0.042725 0.017438 -0.065472 -0.000795 9 C -0.045298 -0.042725 5.987401 0.444352 -0.372696 -0.007751 10 H -0.003290 0.017438 0.444352 0.537548 -0.207083 -0.015359 11 C -0.020092 -0.065472 -0.372696 -0.207083 6.590118 0.417846 12 H -0.013874 -0.000795 -0.007751 -0.015359 0.417846 0.367025 13 H 0.001341 -0.020553 -0.056918 -0.015764 0.450541 -0.005000 14 H 0.001600 -0.003170 -0.054788 -0.029053 0.438346 0.002740 15 C 0.018279 0.034998 -0.054235 0.002509 -0.002271 -0.000056 16 H -0.008600 0.006640 -0.000645 0.002179 0.000337 -0.000049 17 H 0.007151 -0.000634 -0.026973 -0.009515 0.004122 -0.000005 18 H -0.001562 0.004369 0.003892 -0.000737 -0.000606 0.000090 19 O -0.009699 0.014336 -0.001436 0.004944 -0.001416 0.000107 20 O 0.003149 -0.004048 -0.000056 0.011616 -0.004253 -0.000807 21 H -0.002441 -0.000328 -0.026449 -0.006711 -0.000954 -0.000029 22 O 0.005317 0.023553 -0.485436 -0.046606 0.080184 -0.002182 13 14 15 16 17 18 1 H -0.000089 0.000104 -0.003740 -0.001666 0.000802 -0.004327 2 C -0.000461 0.000564 -0.054253 -0.027572 0.022778 -0.022403 3 H -0.000069 -0.000144 -0.004461 -0.004234 -0.000038 0.003752 4 H 0.000154 0.000017 -0.016424 -0.001859 0.001998 -0.016924 5 C 0.008744 -0.007279 -0.488987 0.082826 -0.140415 -0.040946 6 C -0.017259 0.007259 -0.016437 -0.014250 -0.048430 0.021270 7 H 0.001341 0.001600 0.018279 -0.008600 0.007151 -0.001562 8 H -0.020553 -0.003170 0.034998 0.006640 -0.000634 0.004369 9 C -0.056918 -0.054788 -0.054235 -0.000645 -0.026973 0.003892 10 H -0.015764 -0.029053 0.002509 0.002179 -0.009515 -0.000737 11 C 0.450541 0.438346 -0.002271 0.000337 0.004122 -0.000606 12 H -0.005000 0.002740 -0.000056 -0.000049 -0.000005 0.000090 13 H 0.389279 -0.001049 -0.000722 -0.000194 0.000205 -0.000100 14 H -0.001049 0.371762 0.000035 -0.000204 -0.000048 -0.000055 15 C -0.000722 0.000035 6.541205 0.356550 0.451938 0.439156 16 H -0.000194 -0.000204 0.356550 0.389104 -0.023077 -0.001118 17 H 0.000205 -0.000048 0.451938 -0.023077 0.420393 -0.010555 18 H -0.000100 -0.000055 0.439156 -0.001118 -0.010555 0.392661 19 O -0.000322 0.000288 0.106122 -0.012960 0.026126 -0.015342 20 O -0.000155 0.001181 -0.011611 0.003466 -0.004478 -0.003202 21 H -0.000564 -0.000015 -0.008860 -0.002457 -0.002962 0.003076 22 O 0.012982 0.020310 0.006227 0.000851 -0.002756 -0.000347 19 20 21 22 1 H 0.034845 -0.003881 -0.001079 -0.000936 2 C 0.069579 0.003647 0.005470 -0.001175 3 H -0.006980 0.001740 0.000836 0.000447 4 H 0.026358 -0.004520 -0.000584 -0.000306 5 C -0.703845 -0.047928 -0.004974 -0.038094 6 C 0.254075 -0.030865 0.051459 0.193245 7 H -0.009699 0.003149 -0.002441 0.005317 8 H 0.014336 -0.004048 -0.000328 0.023553 9 C -0.001436 -0.000056 -0.026449 -0.485436 10 H 0.004944 0.011616 -0.006711 -0.046606 11 C -0.001416 -0.004253 -0.000954 0.080184 12 H 0.000107 -0.000807 -0.000029 -0.002182 13 H -0.000322 -0.000155 -0.000564 0.012982 14 H 0.000288 0.001181 -0.000015 0.020310 15 C 0.106122 -0.011611 -0.008860 0.006227 16 H -0.012960 0.003466 -0.002457 0.000851 17 H 0.026126 -0.004478 -0.002962 -0.002756 18 H -0.015342 -0.003202 0.003076 -0.000347 19 O 9.021796 -0.211090 0.042295 0.003514 20 O -0.211090 8.672661 0.147385 -0.030427 21 H 0.042295 0.147385 0.548532 0.009521 22 O 0.003514 -0.030427 0.009521 9.025305 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000812 0.001301 0.001172 -0.002173 0.001802 -0.002356 2 C 0.001301 0.012390 0.002688 -0.003047 0.003582 -0.008134 3 H 0.001172 0.002688 0.003482 -0.002883 0.005420 -0.008912 4 H -0.002173 -0.003047 -0.002883 0.007823 -0.006335 0.004420 5 C 0.001802 0.003582 0.005420 -0.006335 0.013655 -0.008344 6 C -0.002356 -0.008134 -0.008912 0.004420 -0.008344 0.139228 7 H 0.001397 0.002127 0.000576 -0.001534 -0.000278 0.018324 8 H -0.002640 -0.007557 -0.003153 0.001591 -0.001615 0.016585 9 C 0.002739 0.011433 0.004265 -0.001843 0.009000 -0.021108 10 H 0.000486 0.001789 0.000596 -0.000422 0.004837 0.002984 11 C -0.000010 0.000890 -0.000059 0.000090 -0.000475 -0.009461 12 H -0.000142 -0.000623 -0.000123 0.000050 -0.002729 0.005758 13 H 0.000079 0.000493 0.000065 -0.000004 0.001102 -0.007167 14 H 0.000032 0.000152 0.000012 -0.000004 0.000466 -0.000534 15 C -0.001593 -0.005776 -0.001681 0.003169 -0.013603 0.006339 16 H -0.000479 -0.002384 -0.001326 0.001316 -0.005169 0.005009 17 H -0.000302 -0.001263 -0.000376 0.000600 -0.004687 0.003052 18 H 0.000164 0.000714 0.000284 -0.000801 0.001918 -0.001110 19 O -0.000725 -0.001725 -0.000719 0.001523 -0.000992 -0.001542 20 O -0.000145 -0.000399 -0.000116 0.000251 -0.002499 0.001255 21 H 0.000130 0.000482 0.000054 -0.000045 0.001554 0.000302 22 O -0.001046 -0.004215 -0.000643 0.000296 0.003600 0.007134 7 8 9 10 11 12 1 H 0.001397 -0.002640 0.002739 0.000486 -0.000010 -0.000142 2 C 0.002127 -0.007557 0.011433 0.001789 0.000890 -0.000623 3 H 0.000576 -0.003153 0.004265 0.000596 -0.000059 -0.000123 4 H -0.001534 0.001591 -0.001843 -0.000422 0.000090 0.000050 5 C -0.000278 -0.001615 0.009000 0.004837 -0.000475 -0.002729 6 C 0.018324 0.016585 -0.021108 0.002984 -0.009461 0.005758 7 H 0.000064 0.001441 0.003630 0.002612 -0.003615 -0.000246 8 H 0.001441 0.029849 -0.065763 -0.007986 -0.002923 0.003816 9 C 0.003630 -0.065763 0.090634 0.018892 0.012281 0.001474 10 H 0.002612 -0.007986 0.018892 0.027177 0.004827 -0.001419 11 C -0.003615 -0.002923 0.012281 0.004827 0.008020 -0.006980 12 H -0.000246 0.003816 0.001474 -0.001419 -0.006980 0.007337 13 H -0.001231 -0.003935 0.003274 0.000779 0.001347 -0.004495 14 H 0.000304 -0.000810 -0.003868 0.000338 0.002823 -0.002934 15 C -0.004473 0.008986 -0.013401 -0.004115 -0.000584 0.001599 16 H -0.000829 0.002007 -0.003836 -0.001520 0.000090 0.000387 17 H -0.001559 0.001537 -0.002145 -0.001471 -0.000123 0.000490 18 H 0.000716 -0.000276 0.000652 0.000605 -0.000051 -0.000039 19 O -0.000314 0.000214 -0.000492 -0.000839 0.000166 0.000048 20 O -0.000447 0.001386 -0.002714 -0.000545 -0.000131 0.000131 21 H 0.000312 -0.001174 -0.001226 0.002522 0.000252 -0.000186 22 O -0.001343 0.042938 -0.171544 -0.015860 0.005154 -0.000968 13 14 15 16 17 18 1 H 0.000079 0.000032 -0.001593 -0.000479 -0.000302 0.000164 2 C 0.000493 0.000152 -0.005776 -0.002384 -0.001263 0.000714 3 H 0.000065 0.000012 -0.001681 -0.001326 -0.000376 0.000284 4 H -0.000004 -0.000004 0.003169 0.001316 0.000600 -0.000801 5 C 0.001102 0.000466 -0.013603 -0.005169 -0.004687 0.001918 6 C -0.007167 -0.000534 0.006339 0.005009 0.003052 -0.001110 7 H -0.001231 0.000304 -0.004473 -0.000829 -0.001559 0.000716 8 H -0.003935 -0.000810 0.008986 0.002007 0.001537 -0.000276 9 C 0.003274 -0.003868 -0.013401 -0.003836 -0.002145 0.000652 10 H 0.000779 0.000338 -0.004115 -0.001520 -0.001471 0.000605 11 C 0.001347 0.002823 -0.000584 0.000090 -0.000123 -0.000051 12 H -0.004495 -0.002934 0.001599 0.000387 0.000490 -0.000039 13 H 0.010733 0.000554 -0.000589 -0.000098 -0.000175 0.000003 14 H 0.000554 0.002571 -0.000341 -0.000056 -0.000078 -0.000005 15 C -0.000589 -0.000341 0.015904 0.003590 0.003537 -0.001476 16 H -0.000098 -0.000056 0.003590 0.002742 0.001732 -0.001704 17 H -0.000175 -0.000078 0.003537 0.001732 0.001558 -0.000782 18 H 0.000003 -0.000005 -0.001476 -0.001704 -0.000782 0.001917 19 O 0.000017 0.000013 0.002321 0.000662 0.000191 -0.000093 20 O -0.000075 -0.000051 0.001598 0.000234 0.001077 -0.000383 21 H 0.000085 0.000049 -0.001704 -0.000186 -0.000806 0.000051 22 O -0.001956 0.002465 0.005831 0.000655 0.001333 -0.000163 19 20 21 22 1 H -0.000725 -0.000145 0.000130 -0.001046 2 C -0.001725 -0.000399 0.000482 -0.004215 3 H -0.000719 -0.000116 0.000054 -0.000643 4 H 0.001523 0.000251 -0.000045 0.000296 5 C -0.000992 -0.002499 0.001554 0.003600 6 C -0.001542 0.001255 0.000302 0.007134 7 H -0.000314 -0.000447 0.000312 -0.001343 8 H 0.000214 0.001386 -0.001174 0.042938 9 C -0.000492 -0.002714 -0.001226 -0.171544 10 H -0.000839 -0.000545 0.002522 -0.015860 11 C 0.000166 -0.000131 0.000252 0.005154 12 H 0.000048 0.000131 -0.000186 -0.000968 13 H 0.000017 -0.000075 0.000085 -0.001956 14 H 0.000013 -0.000051 0.000049 0.002465 15 C 0.002321 0.001598 -0.001704 0.005831 16 H 0.000662 0.000234 -0.000186 0.000655 17 H 0.000191 0.001077 -0.000806 0.001333 18 H -0.000093 -0.000383 0.000051 -0.000163 19 O 0.004424 0.000527 0.000425 -0.000235 20 O 0.000527 -0.000844 -0.001412 0.002536 21 H 0.000425 -0.001412 0.002449 -0.002015 22 O -0.000235 0.002536 -0.002015 1.031765 Mulliken charges and spin densities: 1 2 1 H 0.240470 -0.001497 2 C -1.418770 0.002919 3 H 0.277585 -0.001377 4 H 0.264721 0.002039 5 C 2.217003 0.000210 6 C -0.986752 0.141724 7 H 0.355368 0.015634 8 H 0.423437 0.012519 9 C 0.899491 -0.129666 10 H 0.381523 0.034267 11 C -1.312067 0.011530 12 H 0.256285 0.000207 13 H 0.255975 -0.001193 14 H 0.251598 0.001101 15 C -1.294961 0.003541 16 H 0.256933 0.000836 17 H 0.334372 0.001342 18 H 0.249960 0.000144 19 O -0.641295 0.002853 20 O -0.487523 -0.000766 21 H 0.249834 -0.000086 22 O -0.773189 0.903722 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.635993 0.002084 5 C 2.217003 0.000210 6 C -0.207947 0.169876 9 C 1.281014 -0.095399 11 C -0.548208 0.011644 15 C -0.453696 0.005862 19 O -0.641295 0.002853 20 O -0.237689 -0.000852 22 O -0.773189 0.903722 APT charges: 1 1 H 0.004314 2 C -0.000312 3 H 0.001358 4 H -0.003242 5 C 0.428369 6 C 0.098305 7 H -0.006932 8 H -0.010223 9 C 0.108311 10 H 0.013008 11 C 0.029809 12 H -0.007521 13 H 0.002535 14 H -0.007804 15 C -0.035288 16 H 0.001561 17 H 0.010823 18 H 0.001250 19 O -0.327074 20 O -0.352221 21 H 0.325997 22 O -0.275024 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.002118 5 C 0.428369 6 C 0.081151 9 C 0.121318 11 C 0.017019 15 C -0.021653 19 O -0.327074 20 O -0.026225 22 O -0.275024 Electronic spatial extent (au): = 1334.7732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4347 Y= -3.4838 Z= 1.0432 Tot= 3.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0677 YY= -58.5150 ZZ= -56.2538 XY= -2.6449 XZ= -1.5250 YZ= 1.1685 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8778 YY= -1.5695 ZZ= 0.6917 XY= -2.6449 XZ= -1.5250 YZ= 1.1685 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0412 YYY= 7.2862 ZZZ= -4.0988 XYY= -5.9993 XXY= -3.6706 XXZ= 5.3649 XZZ= 0.3219 YZZ= 2.4370 YYZ= -0.2941 XYZ= -2.0125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -998.9637 YYYY= -448.2509 ZZZZ= -262.1676 XXXY= 0.2351 XXXZ= -3.8624 YYYX= -12.2439 YYYZ= -9.5513 ZZZX= -1.0380 ZZZY= 2.5654 XXYY= -259.0365 XXZZ= -217.4214 YYZZ= -120.7716 XXYZ= 8.1411 YYXZ= -3.7158 ZZXY= 2.8245 N-N= 5.130351801341D+02 E-N=-2.106289781709D+03 KE= 4.592956626809D+02 Exact polarizability: 98.271 -3.505 90.053 -0.169 0.892 80.723 Approx polarizability: 94.038 -4.260 100.100 -0.646 0.149 91.552 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.35756 -0.12759 -0.11927 2 C(13) 0.00475 5.33510 1.90370 1.77960 3 H(1) 0.00007 0.32757 0.11688 0.10926 4 H(1) 0.00059 2.61682 0.93375 0.87288 5 C(13) -0.00359 -4.03567 -1.44003 -1.34616 6 C(13) 0.06186 69.54535 24.81551 23.19783 7 H(1) 0.00539 24.11325 8.60421 8.04331 8 H(1) -0.00180 -8.03984 -2.86881 -2.68180 9 C(13) -0.03072 -34.53622 -12.32338 -11.52004 10 H(1) 0.01870 83.57479 29.82156 27.87755 11 C(13) 0.00088 0.98522 0.35155 0.32863 12 H(1) 0.00025 1.12738 0.40228 0.37605 13 H(1) 0.00013 0.57718 0.20595 0.19253 14 H(1) -0.00023 -1.04001 -0.37110 -0.34691 15 C(13) 0.00022 0.24349 0.08688 0.08122 16 H(1) -0.00001 -0.06237 -0.02226 -0.02081 17 H(1) 0.00006 0.27311 0.09745 0.09110 18 H(1) 0.00006 0.28154 0.10046 0.09391 19 O(17) -0.00016 0.09963 0.03555 0.03323 20 O(17) -0.00163 0.98694 0.35216 0.32921 21 H(1) 0.00024 1.07063 0.38203 0.35712 22 O(17) 0.03419 -20.72376 -7.39475 -6.91270 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001966 -0.001301 -0.000666 2 Atom 0.006122 -0.003139 -0.002983 3 Atom 0.001264 0.001063 -0.002327 4 Atom 0.002401 -0.001038 -0.001363 5 Atom 0.008728 -0.003188 -0.005540 6 Atom 0.049629 0.032770 -0.082399 7 Atom -0.005094 0.013526 -0.008431 8 Atom -0.010229 0.002349 0.007880 9 Atom -0.019011 0.011593 0.007419 10 Atom -0.009337 -0.009700 0.019036 11 Atom 0.001820 0.009511 -0.011331 12 Atom -0.001340 0.003390 -0.002049 13 Atom 0.000267 0.005957 -0.006225 14 Atom 0.005999 -0.001236 -0.004764 15 Atom 0.002491 -0.002229 -0.000262 16 Atom 0.000460 -0.000692 0.000232 17 Atom 0.001052 -0.002778 0.001726 18 Atom 0.001726 -0.001322 -0.000403 19 Atom 0.004420 -0.005372 0.000952 20 Atom -0.001812 0.006948 -0.005136 21 Atom 0.013516 -0.001839 -0.011677 22 Atom 0.370558 -0.641662 0.271104 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002052 -0.002096 0.000744 2 Atom -0.004026 -0.004508 0.001138 3 Atom -0.002748 -0.000271 0.000154 4 Atom -0.000893 0.000129 0.000148 5 Atom -0.004010 0.000994 -0.000994 6 Atom -0.133057 -0.029182 0.026457 7 Atom -0.000560 -0.003467 -0.008343 8 Atom -0.012562 -0.007324 0.010922 9 Atom -0.029855 -0.034692 -0.003998 10 Atom 0.000543 0.010539 -0.008977 11 Atom 0.019094 -0.005545 -0.008609 12 Atom 0.003673 -0.002009 -0.004529 13 Atom 0.008541 0.001447 0.001870 14 Atom 0.007497 -0.005891 -0.003878 15 Atom -0.001498 0.003030 -0.000781 16 Atom -0.001823 0.002349 -0.001426 17 Atom -0.001042 0.004412 -0.000573 18 Atom -0.000557 0.001852 -0.000245 19 Atom -0.005776 0.007317 -0.009647 20 Atom 0.008393 -0.000448 0.001741 21 Atom 0.019267 0.009111 0.007833 22 Atom -1.492488 -2.036614 1.458997 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.262 -0.450 -0.421 0.5215 0.8016 0.2926 1 H(1) Bbb -0.0016 -0.875 -0.312 -0.292 0.2330 -0.4636 0.8548 Bcc 0.0040 2.137 0.762 0.713 0.8208 -0.3776 -0.4285 Baa -0.0052 -0.693 -0.247 -0.231 0.4717 0.5519 0.6877 2 C(13) Bbb -0.0042 -0.563 -0.201 -0.188 0.0235 0.7718 -0.6355 Bcc 0.0094 1.256 0.448 0.419 0.8815 -0.3159 -0.3511 Baa -0.0023 -1.254 -0.447 -0.418 0.1043 0.0393 0.9938 3 H(1) Bbb -0.0016 -0.842 -0.301 -0.281 0.6866 0.7200 -0.1005 Bcc 0.0039 2.096 0.748 0.699 0.7195 -0.6928 -0.0481 Baa -0.0015 -0.796 -0.284 -0.266 -0.1577 -0.5717 0.8052 4 H(1) Bbb -0.0011 -0.602 -0.215 -0.201 0.1771 0.7858 0.5926 Bcc 0.0026 1.398 0.499 0.466 0.9715 -0.2361 0.0227 Baa -0.0059 -0.795 -0.284 -0.265 0.0481 0.4025 0.9142 5 C(13) Bbb -0.0041 -0.554 -0.198 -0.185 0.3011 0.8668 -0.3975 Bcc 0.0101 1.349 0.481 0.450 0.9524 -0.2944 0.0795 Baa -0.0922 -12.378 -4.417 -4.129 0.6925 0.7018 0.1667 6 C(13) Bbb -0.0882 -11.834 -4.223 -3.947 -0.0088 -0.2229 0.9748 Bcc 0.1804 24.211 8.639 8.076 0.7213 -0.6766 -0.1482 Baa -0.0128 -6.830 -2.437 -2.278 0.4105 0.2834 0.8667 7 H(1) Bbb -0.0036 -1.894 -0.676 -0.632 0.9115 -0.1561 -0.3807 Bcc 0.0164 8.725 3.113 2.910 0.0274 0.9462 -0.3224 Baa -0.0180 -9.604 -3.427 -3.204 0.8566 0.5154 0.0249 8 H(1) Bbb -0.0042 -2.233 -0.797 -0.745 0.3333 -0.5894 0.7359 Bcc 0.0222 11.837 4.224 3.948 -0.3940 0.6221 0.6766 Baa -0.0542 -7.279 -2.597 -2.428 0.7923 0.3879 0.4709 9 C(13) Bbb 0.0137 1.843 0.657 0.615 0.0369 0.7400 -0.6716 Bcc 0.0405 5.437 1.940 1.813 0.6090 -0.5496 -0.5720 Baa -0.0156 -8.309 -2.965 -2.772 0.6820 -0.6302 -0.3711 10 H(1) Bbb -0.0090 -4.803 -1.714 -1.602 0.6737 0.7388 -0.0167 Bcc 0.0246 13.112 4.679 4.374 0.2847 -0.2386 0.9284 Baa -0.0150 -2.016 -0.719 -0.672 -0.4132 0.5706 0.7097 11 C(13) Bbb -0.0128 -1.713 -0.611 -0.571 0.6783 -0.3271 0.6579 Bcc 0.0278 3.729 1.331 1.244 0.6076 0.7533 -0.2519 Baa -0.0046 -2.462 -0.879 -0.821 -0.0377 0.5051 0.8622 12 H(1) Bbb -0.0032 -1.730 -0.617 -0.577 0.9094 -0.3403 0.2391 Bcc 0.0079 4.193 1.496 1.399 0.4142 0.7931 -0.4465 Baa -0.0065 -3.486 -1.244 -1.163 -0.1727 -0.0293 0.9845 13 H(1) Bbb -0.0059 -3.137 -1.119 -1.046 0.7957 -0.5933 0.1220 Bcc 0.0124 6.623 2.363 2.209 0.5806 0.8044 0.1258 Baa -0.0075 -4.006 -1.429 -1.336 0.2567 0.2674 0.9288 14 H(1) Bbb -0.0059 -3.164 -1.129 -1.055 -0.5593 0.8248 -0.0829 Bcc 0.0134 7.170 2.558 2.392 0.7882 0.4982 -0.3613 Baa -0.0027 -0.359 -0.128 -0.120 0.3506 0.9259 -0.1403 15 C(13) Bbb -0.0022 -0.291 -0.104 -0.097 -0.4513 0.2983 0.8410 Bcc 0.0048 0.650 0.232 0.217 0.8206 -0.2316 0.5225 Baa -0.0021 -1.145 -0.409 -0.382 0.7440 0.5143 -0.4265 16 H(1) Bbb -0.0017 -0.917 -0.327 -0.306 -0.1173 0.7290 0.6744 Bcc 0.0039 2.062 0.736 0.688 0.6578 -0.4517 0.6027 Baa -0.0034 -1.791 -0.639 -0.597 0.6100 0.6477 -0.4565 17 H(1) Bbb -0.0026 -1.389 -0.496 -0.463 -0.4102 0.7510 0.5174 Bcc 0.0060 3.180 1.135 1.061 0.6779 -0.1283 0.7238 Baa -0.0015 -0.809 -0.289 -0.270 -0.4891 -0.5212 0.6994 18 H(1) Bbb -0.0014 -0.730 -0.260 -0.244 -0.1579 0.8415 0.5167 Bcc 0.0029 1.539 0.549 0.513 0.8578 -0.1423 0.4938 Baa -0.0124 0.895 0.319 0.299 0.0307 0.8176 0.5750 19 O(17) Bbb -0.0033 0.238 0.085 0.079 0.7693 0.3480 -0.5358 Bcc 0.0157 -1.133 -0.404 -0.378 0.6381 -0.4588 0.6183 Baa -0.0076 0.550 0.196 0.183 0.7362 -0.4818 0.4753 20 O(17) Bbb -0.0045 0.328 0.117 0.109 -0.4418 0.1900 0.8768 Bcc 0.0121 -0.878 -0.313 -0.293 0.5127 0.8554 0.0730 Baa -0.0163 -8.708 -3.107 -2.905 0.2197 -0.6738 0.7055 21 H(1) Bbb -0.0137 -7.299 -2.604 -2.435 -0.5712 0.4975 0.6529 Bcc 0.0300 16.007 5.712 5.339 0.7909 0.5464 0.2756 Baa -1.7169 124.234 44.330 41.440 0.5641 -0.2739 0.7789 22 O(17) Bbb -1.7115 123.840 44.189 41.309 0.5257 0.8466 -0.0830 Bcc 3.4284 -248.074 -88.519 -82.749 0.6367 -0.4563 -0.6216 --------------------------------------------------------------------------------- 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 --- -9.5273 -7.3484 -0.0014 -0.0012 -0.0010 9.5903 Low frequencies --- 75.1076 94.6839 188.8670 Diagonal vibrational polarizability: 15.7265662 18.8065571 7.2201739 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 -- 75.0837 94.6780 188.8642 Red. masses -- 4.3529 2.8173 2.7117 Frc consts -- 0.0145 0.0149 0.0570 IR Inten -- 2.1001 1.4289 0.4581 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.17 -0.07 0.08 -0.09 0.04 -0.23 -0.04 -0.05 2 6 0.02 0.06 -0.08 0.03 -0.04 0.06 -0.12 -0.06 -0.06 3 1 0.01 0.04 -0.18 0.02 -0.02 0.10 -0.19 -0.04 -0.05 4 1 0.02 0.03 -0.05 0.02 -0.03 0.09 -0.06 -0.16 -0.18 5 6 0.01 -0.02 0.00 0.01 0.01 -0.02 0.04 0.02 0.05 6 6 0.01 -0.01 0.01 0.02 0.11 -0.17 0.00 0.10 0.11 7 1 -0.02 0.02 0.09 -0.01 0.03 -0.39 0.00 0.11 0.15 8 1 0.01 -0.10 0.02 0.06 0.33 -0.18 0.00 0.03 0.11 9 6 0.05 0.10 -0.06 0.01 0.01 -0.02 -0.07 0.06 0.01 10 1 0.12 0.31 -0.15 0.11 0.02 -0.05 -0.16 0.12 0.02 11 6 0.04 0.11 0.21 0.07 -0.07 0.14 0.02 -0.09 -0.10 12 1 0.09 0.28 0.40 0.22 -0.07 0.12 -0.03 0.06 0.08 13 1 -0.04 -0.12 0.32 -0.04 -0.07 0.16 0.30 -0.32 -0.06 14 1 0.07 0.18 0.14 0.07 -0.13 0.26 -0.12 -0.14 -0.42 15 6 0.03 -0.12 -0.01 -0.14 -0.05 0.01 0.16 -0.03 0.02 16 1 0.10 -0.15 -0.08 -0.41 -0.02 0.01 0.04 -0.01 0.05 17 1 0.00 -0.21 0.05 -0.04 0.11 -0.05 0.28 0.07 0.06 18 1 0.02 -0.08 0.01 -0.08 -0.29 0.10 0.22 -0.17 -0.07 19 8 -0.01 0.02 0.10 0.14 0.00 0.04 0.13 0.00 0.07 20 8 -0.14 -0.06 0.12 -0.01 0.01 -0.07 -0.04 0.00 -0.04 21 1 -0.05 0.02 -0.08 0.03 -0.03 -0.18 0.01 -0.04 -0.15 22 8 0.01 -0.08 -0.30 -0.14 0.03 0.03 -0.12 0.03 -0.03 4 5 6 A A A Frequencies -- 202.7038 223.4006 237.2008 Red. masses -- 1.1985 2.0949 1.3775 Frc consts -- 0.0290 0.0616 0.0457 IR Inten -- 1.1454 3.1401 1.2203 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.29 0.01 -0.15 -0.07 -0.02 -0.12 -0.36 0.03 2 6 -0.02 -0.01 0.01 -0.05 0.03 -0.02 0.05 -0.03 0.04 3 1 -0.30 -0.04 -0.29 0.05 0.04 0.08 0.29 0.00 0.36 4 1 -0.01 -0.31 0.30 -0.05 0.13 -0.13 0.03 0.24 -0.17 5 6 -0.01 0.01 0.00 -0.05 0.02 -0.02 0.01 -0.02 -0.02 6 6 -0.01 0.02 -0.01 -0.03 -0.01 -0.01 0.00 0.02 -0.04 7 1 -0.01 0.02 0.00 -0.01 -0.02 -0.02 -0.03 0.01 -0.07 8 1 0.00 0.01 -0.01 -0.05 0.00 -0.01 0.01 0.05 -0.04 9 6 -0.02 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.03 -0.03 10 1 -0.02 0.03 -0.02 -0.03 0.00 0.00 0.03 0.02 -0.03 11 6 0.01 -0.04 0.02 0.01 -0.07 0.03 0.02 0.01 0.00 12 1 0.04 0.01 0.08 -0.07 0.19 0.35 -0.05 0.18 0.21 13 1 0.04 -0.12 0.05 0.22 -0.45 0.15 0.16 -0.24 0.08 14 1 -0.02 -0.06 -0.03 -0.08 -0.01 -0.35 -0.03 0.06 -0.26 15 6 -0.02 0.02 0.00 -0.09 0.02 -0.01 0.01 0.01 -0.02 16 1 0.36 -0.04 -0.08 -0.32 0.05 0.02 0.32 -0.04 -0.07 17 1 -0.26 -0.26 0.04 0.03 0.18 -0.06 -0.16 -0.21 0.02 18 1 -0.14 0.39 0.04 -0.02 -0.20 0.01 -0.08 0.30 -0.01 19 8 0.01 0.00 -0.02 -0.04 0.02 -0.02 -0.02 -0.01 -0.03 20 8 0.07 0.00 0.02 0.19 0.07 0.08 -0.03 -0.07 0.04 21 1 0.07 0.05 0.03 0.16 0.18 0.18 -0.02 -0.03 0.03 22 8 -0.05 0.01 -0.01 0.03 -0.06 -0.05 -0.05 0.07 0.03 7 8 9 A A A Frequencies -- 242.4556 279.8587 302.7999 Red. masses -- 1.5183 2.5762 2.8386 Frc consts -- 0.0526 0.1189 0.1533 IR Inten -- 3.3012 1.1496 4.3608 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.27 0.00 0.11 -0.04 0.03 0.34 0.14 0.03 2 6 -0.05 -0.03 0.01 -0.06 -0.12 0.04 0.16 0.04 0.04 3 1 0.09 0.00 0.25 -0.31 -0.10 -0.04 0.14 0.01 -0.09 4 1 -0.04 0.12 -0.21 -0.03 -0.36 0.19 0.11 0.03 0.24 5 6 -0.01 0.02 0.00 -0.01 0.00 -0.03 0.05 -0.02 -0.02 6 6 -0.01 0.03 0.01 0.02 0.02 -0.04 0.00 -0.03 -0.02 7 1 0.00 0.03 0.01 -0.03 0.02 -0.07 0.00 -0.02 0.02 8 1 0.00 0.02 0.00 0.03 0.06 -0.04 0.04 -0.09 -0.02 9 6 -0.04 0.01 -0.02 0.07 0.05 -0.03 -0.09 -0.04 -0.08 10 1 -0.05 0.05 -0.03 0.09 0.04 -0.03 -0.05 -0.03 -0.08 11 6 -0.01 -0.04 0.01 0.13 -0.04 -0.01 -0.17 0.06 0.02 12 1 0.20 -0.29 -0.31 0.25 -0.05 -0.05 -0.27 0.11 0.09 13 1 -0.23 0.31 -0.09 0.15 -0.02 -0.02 -0.25 0.01 0.06 14 1 0.04 -0.18 0.44 0.08 -0.14 0.04 -0.07 0.21 -0.02 15 6 0.04 0.04 0.00 0.03 0.13 -0.03 0.12 0.05 -0.03 16 1 0.17 0.02 -0.01 -0.24 0.21 0.14 -0.14 0.12 0.10 17 1 -0.02 -0.05 0.02 0.25 0.41 -0.10 0.34 0.31 -0.06 18 1 0.00 0.16 -0.04 0.13 -0.14 -0.13 0.23 -0.21 -0.15 19 8 0.02 0.01 0.01 -0.12 0.01 -0.06 0.01 -0.02 -0.03 20 8 0.09 0.00 0.07 -0.07 -0.10 0.13 0.08 -0.07 0.07 21 1 0.11 0.10 0.07 -0.06 0.00 0.15 0.09 0.02 0.08 22 8 -0.05 -0.03 -0.08 0.02 0.06 -0.01 -0.18 0.01 0.00 10 11 12 A A A Frequencies -- 322.2261 368.8556 407.7201 Red. masses -- 2.9302 2.5929 3.2308 Frc consts -- 0.1793 0.2079 0.3164 IR Inten -- 4.3098 1.7943 1.0626 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.14 0.02 0.14 -0.14 0.12 0.33 -0.18 0.02 2 6 0.09 0.08 0.01 -0.01 -0.05 0.15 0.10 -0.03 0.07 3 1 0.22 0.05 -0.06 -0.12 -0.02 0.22 0.02 0.01 0.19 4 1 0.04 0.22 0.07 -0.02 -0.12 0.26 0.06 -0.05 0.26 5 6 -0.02 -0.05 0.03 -0.04 0.02 0.03 0.03 0.08 -0.13 6 6 -0.02 -0.04 0.12 -0.01 0.05 -0.08 -0.04 0.11 0.10 7 1 -0.07 0.06 0.35 -0.06 -0.04 -0.32 0.04 0.14 0.21 8 1 -0.05 -0.26 0.14 0.07 0.30 -0.10 -0.25 0.01 0.13 9 6 0.01 0.12 -0.03 -0.01 -0.01 0.01 -0.06 0.08 0.21 10 1 -0.02 0.19 -0.04 0.01 -0.03 0.01 -0.16 0.13 0.21 11 6 0.13 -0.05 -0.03 -0.02 0.00 0.00 -0.02 0.00 -0.03 12 1 0.34 -0.14 -0.15 -0.04 0.02 0.02 -0.09 -0.09 -0.12 13 1 0.15 0.04 -0.07 0.00 -0.01 0.00 0.18 0.13 -0.12 14 1 0.03 -0.26 0.11 -0.01 0.02 -0.03 -0.11 -0.09 -0.10 15 6 -0.04 -0.14 0.03 0.16 -0.16 -0.01 -0.07 -0.06 -0.13 16 1 -0.17 -0.15 -0.06 0.21 -0.21 -0.18 -0.17 -0.10 -0.31 17 1 0.01 -0.11 0.06 0.28 -0.24 0.22 -0.10 -0.12 -0.10 18 1 0.00 -0.28 0.11 0.21 -0.23 -0.16 -0.07 -0.16 0.03 19 8 -0.13 -0.07 -0.07 -0.13 0.04 -0.02 0.07 0.08 -0.10 20 8 0.06 0.01 -0.05 0.01 0.14 -0.04 -0.03 -0.08 0.04 21 1 0.05 0.13 0.00 -0.04 0.12 0.08 -0.01 -0.04 0.01 22 8 -0.10 0.13 -0.02 0.02 -0.04 -0.03 0.02 -0.11 -0.04 13 14 15 A A A Frequencies -- 414.5406 469.4910 517.1788 Red. masses -- 2.2612 3.1498 2.8475 Frc consts -- 0.2289 0.4091 0.4487 IR Inten -- 3.7119 17.0917 7.7596 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.27 0.00 -0.16 -0.04 -0.03 -0.19 0.03 0.01 2 6 0.02 0.10 -0.03 -0.02 -0.05 -0.05 -0.04 0.01 -0.02 3 1 0.19 0.04 -0.20 -0.11 -0.04 -0.04 -0.13 0.03 -0.01 4 1 -0.01 0.24 -0.03 0.04 -0.17 -0.19 0.04 -0.12 -0.19 5 6 -0.03 -0.06 0.07 0.08 0.00 0.03 0.13 0.11 0.06 6 6 -0.04 0.11 -0.04 0.11 0.00 0.02 0.12 0.10 0.04 7 1 -0.16 -0.03 -0.45 0.11 -0.04 -0.09 0.14 0.07 -0.03 8 1 0.02 0.55 -0.06 0.13 0.11 0.01 0.24 0.14 0.03 9 6 -0.03 0.06 0.12 0.15 -0.04 0.09 -0.06 -0.03 -0.09 10 1 -0.08 0.08 0.12 0.16 0.04 0.05 -0.14 -0.04 -0.06 11 6 0.01 0.00 -0.02 0.08 0.15 -0.06 -0.10 -0.05 0.04 12 1 -0.01 -0.05 -0.07 -0.30 0.06 -0.13 -0.01 0.03 0.11 13 1 0.15 0.06 -0.07 0.19 0.34 -0.16 -0.28 -0.15 0.11 14 1 -0.07 -0.08 -0.07 0.19 0.37 -0.22 -0.04 0.00 0.13 15 6 0.03 0.05 0.08 -0.05 -0.01 0.07 -0.01 -0.05 0.13 16 1 0.08 0.07 0.18 -0.09 -0.03 0.01 -0.17 -0.12 -0.13 17 1 0.05 0.09 0.05 -0.16 -0.06 0.00 -0.11 -0.16 0.14 18 1 0.04 0.10 -0.01 -0.09 -0.01 0.25 -0.02 -0.19 0.42 19 8 -0.04 -0.11 -0.02 -0.07 0.02 -0.05 -0.05 0.04 -0.16 20 8 0.03 -0.10 -0.03 0.02 0.03 0.02 0.01 -0.10 -0.01 21 1 0.03 -0.03 -0.02 0.03 0.15 0.03 -0.12 -0.25 0.23 22 8 0.03 -0.06 -0.05 -0.21 -0.12 0.00 0.06 0.04 0.00 16 17 18 A A A Frequencies -- 566.7164 644.9774 774.1553 Red. masses -- 3.4328 1.0958 3.2733 Frc consts -- 0.6496 0.2686 1.1558 IR Inten -- 8.7044 142.1090 5.0169 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.20 0.15 0.00 0.02 0.01 0.01 0.03 0.03 2 6 -0.19 0.20 0.15 -0.01 0.01 0.01 -0.04 0.03 0.04 3 1 -0.16 0.20 0.15 0.01 0.01 0.01 -0.01 0.03 0.05 4 1 -0.21 0.25 0.20 -0.02 0.04 0.02 -0.07 0.08 0.10 5 6 -0.13 0.14 0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 6 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 0.14 0.15 0.19 7 1 0.13 0.03 0.15 -0.02 0.01 0.04 0.18 0.03 -0.11 8 1 -0.01 -0.21 -0.02 -0.04 -0.04 -0.01 0.26 0.35 0.16 9 6 0.10 -0.08 -0.04 0.00 0.01 0.00 0.05 -0.09 -0.05 10 1 0.19 -0.10 -0.06 0.02 0.00 0.00 -0.27 0.09 -0.02 11 6 0.08 0.04 -0.02 0.03 0.02 0.00 0.00 -0.03 -0.01 12 1 -0.04 0.04 -0.01 0.03 0.02 -0.01 -0.10 0.03 0.07 13 1 0.04 0.07 -0.02 0.06 0.03 -0.01 -0.26 -0.05 0.05 14 1 0.15 0.15 -0.04 0.02 0.01 -0.01 0.20 0.20 0.08 15 6 0.02 -0.01 -0.02 0.00 0.00 -0.01 -0.05 0.01 -0.25 16 1 0.04 -0.08 -0.22 0.02 0.01 0.01 -0.08 0.04 -0.19 17 1 0.19 -0.10 0.26 0.03 0.02 0.01 -0.12 0.05 -0.38 18 1 0.09 -0.15 -0.19 0.00 0.01 -0.06 -0.07 0.06 -0.21 19 8 0.09 -0.02 -0.06 0.02 -0.01 0.02 -0.07 -0.12 0.11 20 8 0.02 -0.17 -0.02 0.03 0.02 -0.02 0.02 0.01 -0.03 21 1 0.13 0.03 -0.19 -0.35 -0.67 0.63 -0.01 -0.04 0.02 22 8 -0.03 -0.03 0.03 -0.03 -0.01 -0.02 0.00 0.03 -0.01 19 20 21 A A A Frequencies -- 839.5592 852.2531 911.1705 Red. masses -- 2.3613 2.7278 2.0258 Frc consts -- 0.9806 1.1674 0.9910 IR Inten -- 2.3674 14.7551 1.7077 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.06 -0.09 0.05 0.05 0.00 -0.03 -0.05 0.00 2 6 0.05 -0.07 -0.07 0.00 -0.02 0.00 0.02 0.02 0.00 3 1 0.23 -0.11 -0.10 0.13 -0.06 -0.09 -0.12 0.06 0.07 4 1 -0.04 0.12 0.09 -0.05 0.09 0.06 0.07 -0.11 -0.05 5 6 -0.08 -0.02 -0.03 -0.02 -0.05 0.00 0.05 0.04 0.02 6 6 -0.09 0.23 0.01 -0.16 -0.09 0.17 -0.05 -0.05 0.02 7 1 -0.03 0.35 0.35 -0.11 -0.36 -0.50 -0.18 -0.08 -0.11 8 1 -0.18 -0.17 0.04 -0.11 0.48 0.13 0.00 0.13 0.01 9 6 0.04 -0.09 -0.07 0.07 -0.14 -0.02 -0.13 0.03 -0.05 10 1 -0.08 -0.20 0.00 -0.25 0.16 -0.03 -0.23 -0.18 0.05 11 6 0.07 0.00 -0.04 0.06 0.00 -0.01 0.11 0.13 -0.09 12 1 0.02 0.12 0.10 -0.02 0.01 0.02 0.60 0.36 0.12 13 1 -0.25 -0.06 0.06 -0.08 -0.01 0.02 -0.13 -0.18 0.10 14 1 0.31 0.26 0.10 0.17 0.13 0.04 0.11 -0.01 0.19 15 6 -0.01 -0.02 0.10 0.01 0.00 0.02 0.03 0.03 -0.03 16 1 0.10 0.01 0.22 -0.03 -0.01 -0.01 -0.09 -0.01 -0.17 17 1 0.09 0.04 0.16 -0.03 -0.03 0.00 -0.08 -0.05 -0.08 18 1 0.01 0.03 -0.09 0.01 -0.03 0.09 0.01 -0.04 0.18 19 8 -0.01 0.00 -0.02 0.10 0.11 -0.10 -0.01 -0.01 0.03 20 8 -0.01 0.01 0.01 -0.03 0.02 0.04 0.01 -0.01 -0.01 21 1 -0.01 0.03 0.01 -0.02 -0.06 0.01 0.03 0.04 -0.04 22 8 0.01 -0.06 0.03 -0.01 0.09 -0.05 -0.01 -0.11 0.07 22 23 24 A A A Frequencies -- 918.1625 951.4358 982.8685 Red. masses -- 2.5557 1.4584 1.7667 Frc consts -- 1.2694 0.7778 1.0055 IR Inten -- 15.2844 1.3619 1.0070 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.36 -0.15 -0.17 0.19 0.07 -0.44 0.27 0.20 2 6 0.09 0.04 -0.09 0.07 -0.10 0.00 0.04 0.03 0.11 3 1 -0.33 0.19 0.29 0.20 -0.18 -0.29 -0.11 0.00 -0.12 4 1 0.18 -0.34 -0.06 0.12 -0.03 -0.24 0.18 -0.16 -0.32 5 6 0.02 0.16 -0.05 -0.05 0.06 0.07 0.11 -0.05 0.05 6 6 -0.13 -0.01 0.01 0.01 -0.01 0.01 -0.13 0.06 -0.05 7 1 0.00 -0.06 -0.08 0.04 -0.03 -0.02 -0.36 0.16 0.15 8 1 -0.24 0.04 0.01 0.06 0.03 0.01 -0.18 -0.15 -0.03 9 6 0.06 -0.08 0.02 -0.01 0.00 -0.01 0.04 -0.02 -0.01 10 1 0.00 0.06 -0.02 0.05 0.00 -0.02 0.10 -0.09 0.00 11 6 0.01 -0.04 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 12 1 -0.19 -0.10 -0.04 0.02 0.00 -0.01 -0.18 -0.07 0.00 13 1 0.05 0.07 -0.03 0.04 0.01 -0.01 -0.05 0.04 -0.02 14 1 0.05 0.06 -0.05 -0.03 -0.03 -0.01 0.10 0.10 -0.03 15 6 0.03 0.06 0.05 -0.07 0.09 -0.03 0.04 0.00 -0.07 16 1 -0.08 -0.02 -0.22 0.03 -0.07 -0.49 -0.09 0.00 -0.12 17 1 0.00 -0.09 0.19 0.17 -0.15 0.48 -0.12 -0.01 -0.24 18 1 0.04 -0.09 0.24 0.06 -0.19 -0.27 -0.01 0.00 0.16 19 8 -0.07 -0.08 0.13 0.01 -0.01 0.01 0.00 -0.01 -0.02 20 8 0.04 -0.05 -0.06 0.00 0.01 0.01 -0.01 0.02 0.01 21 1 0.01 -0.04 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 22 8 0.00 0.07 -0.04 0.00 0.00 0.00 0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1015.0150 1034.6133 1054.8569 Red. masses -- 1.5459 4.4597 1.8040 Frc consts -- 0.9384 2.8126 1.1827 IR Inten -- 3.2692 1.0882 1.4222 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.01 0.07 0.05 0.07 0.01 0.07 0.14 0.02 2 6 0.06 0.04 0.03 -0.01 -0.08 0.00 -0.07 -0.06 0.02 3 1 -0.21 0.07 0.02 0.23 -0.15 -0.15 0.27 -0.15 -0.15 4 1 0.19 -0.26 -0.24 -0.05 0.10 0.03 -0.17 0.27 0.13 5 6 0.00 -0.02 0.00 0.00 -0.03 0.05 0.01 -0.01 -0.02 6 6 0.03 -0.02 -0.02 -0.06 0.03 0.06 0.03 -0.04 -0.08 7 1 0.12 -0.03 -0.01 -0.22 0.02 -0.03 0.07 0.00 0.06 8 1 -0.15 0.00 0.00 0.17 0.07 0.04 -0.10 -0.14 -0.06 9 6 0.01 0.00 0.07 -0.03 -0.01 -0.13 0.04 0.03 0.12 10 1 -0.29 0.00 0.15 0.37 0.05 -0.25 -0.25 -0.11 0.23 11 6 0.01 -0.01 -0.04 0.00 0.03 0.07 0.00 -0.05 -0.06 12 1 0.06 0.11 0.09 -0.06 -0.16 -0.14 -0.03 0.11 0.14 13 1 -0.22 -0.11 0.05 0.36 0.18 -0.07 -0.35 -0.14 0.05 14 1 0.12 0.08 0.11 -0.18 -0.12 -0.16 0.19 0.13 0.13 15 6 -0.08 -0.06 0.01 0.02 -0.02 -0.04 0.07 0.06 0.00 16 1 0.21 0.01 0.31 -0.04 0.02 0.06 -0.14 -0.01 -0.25 17 1 0.17 0.12 0.09 -0.07 0.02 -0.18 -0.11 -0.11 -0.02 18 1 -0.03 0.09 -0.48 -0.03 0.06 0.07 0.04 -0.09 0.36 19 8 -0.02 0.08 0.02 -0.11 0.29 0.14 -0.03 0.05 0.06 20 8 0.03 -0.06 -0.05 0.11 -0.19 -0.16 0.02 -0.04 -0.04 21 1 0.01 0.04 0.03 0.06 0.01 0.02 0.00 0.05 0.04 22 8 -0.01 0.03 -0.03 0.02 -0.05 0.05 -0.02 0.05 -0.05 28 29 30 A A A Frequencies -- 1084.1568 1099.0297 1175.3614 Red. masses -- 1.7037 2.1971 1.5347 Frc consts -- 1.1798 1.5635 1.2492 IR Inten -- 2.9592 8.6525 20.8779 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.12 -0.06 0.09 -0.14 -0.07 -0.15 0.19 0.10 2 6 0.00 0.02 -0.03 0.01 0.03 -0.04 0.00 -0.03 0.06 3 1 -0.07 0.06 0.10 -0.09 0.08 0.12 0.06 -0.08 -0.15 4 1 -0.01 -0.04 0.06 0.00 -0.05 0.06 0.01 0.08 -0.10 5 6 -0.02 -0.02 0.01 -0.01 -0.03 0.02 0.01 0.05 -0.11 6 6 0.03 -0.06 0.01 -0.02 0.00 0.06 0.00 -0.01 0.01 7 1 -0.37 -0.01 -0.03 -0.42 0.04 -0.01 0.30 -0.08 -0.09 8 1 0.10 0.10 0.00 0.07 0.16 0.05 -0.52 0.14 0.05 9 6 -0.07 0.15 -0.05 0.23 0.11 -0.01 0.05 0.06 -0.07 10 1 -0.01 0.18 -0.06 0.43 -0.09 0.01 -0.05 0.60 -0.20 11 6 0.07 -0.12 0.01 -0.14 -0.03 -0.09 -0.03 -0.01 -0.02 12 1 -0.47 -0.10 0.08 0.19 0.11 0.06 0.01 -0.01 -0.02 13 1 -0.26 0.16 -0.04 -0.34 -0.33 0.07 -0.11 -0.06 0.01 14 1 0.42 0.40 -0.06 -0.20 -0.21 0.16 -0.02 -0.01 0.00 15 6 -0.02 0.02 0.01 -0.03 0.02 0.00 0.02 -0.01 0.03 16 1 0.01 -0.01 -0.07 0.01 -0.01 -0.08 0.00 0.01 0.11 17 1 0.04 -0.03 0.12 0.04 -0.03 0.12 0.00 0.01 -0.01 18 1 0.01 -0.04 -0.07 0.00 -0.03 -0.07 0.00 0.02 0.09 19 8 0.01 0.02 -0.01 0.02 0.02 -0.01 -0.02 -0.03 0.03 20 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 21 1 0.00 -0.03 -0.01 -0.03 0.00 0.07 0.00 -0.05 -0.02 22 8 0.02 -0.04 0.04 -0.03 -0.05 0.02 0.01 -0.06 0.07 31 32 33 A A A Frequencies -- 1210.2876 1249.0635 1268.1256 Red. masses -- 2.1268 1.9971 1.8690 Frc consts -- 1.8355 1.8358 1.7709 IR Inten -- 8.6249 21.3975 13.9918 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.07 0.02 0.09 0.18 0.02 0.25 -0.02 -0.08 2 6 0.04 -0.07 0.01 -0.08 -0.03 0.01 -0.04 -0.03 -0.05 3 1 0.17 -0.13 -0.19 0.14 -0.05 0.04 0.20 -0.04 0.06 4 1 0.07 -0.01 -0.16 -0.18 0.27 0.16 -0.10 0.07 0.11 5 6 -0.09 0.23 0.06 0.23 0.06 -0.07 0.10 0.12 0.16 6 6 -0.05 -0.05 0.03 -0.01 -0.02 0.04 -0.05 -0.03 -0.08 7 1 0.18 -0.10 -0.04 -0.17 -0.04 -0.06 -0.28 0.05 0.05 8 1 0.20 0.11 0.00 -0.35 0.16 0.07 0.05 -0.18 -0.08 9 6 -0.01 0.07 0.03 -0.05 0.00 -0.01 0.08 -0.02 0.00 10 1 0.40 -0.31 0.03 0.34 -0.45 0.02 -0.53 0.49 0.01 11 6 0.01 -0.04 -0.03 0.02 -0.01 0.00 -0.01 0.01 0.01 12 1 -0.08 0.04 0.07 -0.03 0.00 0.01 0.01 -0.03 -0.04 13 1 -0.16 -0.02 0.00 0.00 0.04 -0.01 0.04 -0.03 0.01 14 1 0.12 0.08 0.03 0.04 0.03 -0.02 -0.06 -0.05 0.01 15 6 0.04 -0.11 -0.04 -0.09 -0.01 0.02 -0.04 -0.04 -0.03 16 1 -0.06 0.04 0.35 0.22 -0.03 0.05 0.06 -0.03 0.01 17 1 -0.03 0.15 -0.37 0.19 0.11 0.18 0.03 0.13 -0.15 18 1 -0.10 0.26 0.07 -0.03 0.00 -0.27 -0.03 0.08 -0.27 19 8 0.01 -0.03 -0.02 -0.03 -0.03 0.02 0.00 -0.01 -0.02 20 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 21 1 -0.01 -0.01 0.01 0.02 0.02 -0.05 0.01 -0.02 -0.03 22 8 -0.01 0.01 -0.02 0.00 0.02 -0.03 0.00 -0.02 0.03 34 35 36 A A A Frequencies -- 1311.2548 1351.4741 1390.7136 Red. masses -- 1.5577 1.3858 1.5758 Frc consts -- 1.5780 1.4913 1.7957 IR Inten -- 16.5612 2.0215 22.4578 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.12 -0.07 -0.01 0.08 0.03 0.05 -0.03 0.00 2 6 -0.02 0.03 -0.05 -0.01 0.00 0.02 -0.02 0.02 0.01 3 1 0.06 0.05 0.14 -0.03 0.00 -0.01 0.07 -0.01 -0.03 4 1 -0.02 -0.12 0.14 -0.02 0.08 -0.05 0.02 -0.07 -0.04 5 6 0.05 -0.08 0.16 0.07 -0.01 -0.09 0.04 -0.03 -0.02 6 6 -0.07 0.02 -0.03 -0.10 0.02 0.01 -0.11 0.00 0.01 7 1 0.69 -0.09 -0.01 0.13 -0.04 -0.06 0.52 -0.11 -0.03 8 1 -0.28 -0.02 0.00 0.76 -0.21 -0.07 0.25 0.02 -0.02 9 6 -0.05 0.02 0.02 -0.02 -0.02 0.06 0.08 0.12 -0.09 10 1 0.43 0.16 -0.15 0.17 0.37 -0.11 -0.45 -0.43 0.24 11 6 0.01 -0.02 -0.04 -0.01 -0.02 -0.04 -0.01 -0.01 0.06 12 1 0.03 0.07 0.05 0.07 0.09 0.07 -0.05 -0.12 -0.06 13 1 -0.12 -0.04 -0.01 -0.02 -0.04 -0.02 0.01 0.12 -0.01 14 1 0.10 0.08 0.04 0.11 0.07 0.11 -0.08 0.01 -0.19 15 6 -0.01 0.02 -0.03 -0.03 0.00 0.00 -0.02 0.01 0.01 16 1 -0.01 -0.02 -0.15 0.12 0.02 0.11 0.10 -0.02 -0.03 17 1 -0.04 -0.01 -0.04 0.11 0.00 0.16 -0.01 0.02 0.00 18 1 0.01 -0.03 -0.08 -0.01 -0.06 0.06 0.03 -0.09 -0.04 19 8 0.00 0.02 -0.02 -0.01 -0.01 0.02 0.01 -0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 21 1 0.00 -0.02 0.00 0.02 -0.06 -0.05 -0.05 0.16 0.15 22 8 0.01 0.00 0.00 0.01 0.00 0.01 0.00 -0.04 0.02 37 38 39 A A A Frequencies -- 1409.3541 1411.8547 1426.8928 Red. masses -- 1.2796 1.2767 1.2392 Frc consts -- 1.4975 1.4994 1.4865 IR Inten -- 11.7564 13.7203 16.1035 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.28 -0.04 -0.16 0.18 0.02 -0.22 0.24 0.05 2 6 -0.06 0.06 0.06 0.04 -0.04 -0.04 0.06 -0.05 -0.03 3 1 0.26 -0.08 -0.30 -0.17 0.05 0.19 -0.30 0.07 0.21 4 1 0.09 -0.24 -0.24 -0.06 0.16 0.16 -0.08 0.28 0.15 5 6 0.00 0.00 -0.04 -0.01 0.01 0.03 -0.01 0.00 -0.02 6 6 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 7 1 -0.08 0.00 -0.03 0.00 0.00 0.01 0.06 -0.05 -0.12 8 1 0.00 -0.02 0.01 -0.08 0.03 0.00 0.10 -0.13 0.00 9 6 0.00 -0.01 0.01 0.02 0.01 -0.01 0.00 0.01 0.00 10 1 0.07 0.02 -0.02 -0.07 -0.03 0.03 0.02 -0.01 0.00 11 6 -0.06 -0.04 0.00 -0.10 -0.07 0.01 0.01 0.00 0.00 12 1 0.27 0.10 0.11 0.46 0.13 0.16 -0.05 0.00 0.00 13 1 0.23 0.14 -0.13 0.39 0.27 -0.22 -0.05 -0.01 0.01 14 1 0.16 0.22 0.04 0.23 0.38 0.00 -0.02 -0.04 0.00 15 6 0.01 -0.01 0.08 0.00 0.00 -0.04 0.03 -0.02 0.11 16 1 -0.08 -0.11 -0.30 0.02 0.05 0.14 -0.18 -0.16 -0.43 17 1 -0.12 0.13 -0.23 0.05 -0.06 0.09 -0.15 0.17 -0.31 18 1 0.04 0.09 -0.27 -0.02 -0.03 0.12 0.04 0.19 -0.38 19 8 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.02 0.07 0.05 -0.01 0.01 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1462.2783 1482.1638 1488.2964 Red. masses -- 1.0839 1.0580 1.0712 Frc consts -- 1.3655 1.3694 1.3979 IR Inten -- 1.7200 4.9233 28.1115 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.10 0.00 -0.08 -0.33 -0.02 0.03 0.04 0.00 2 6 0.02 -0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 3 1 -0.17 0.00 -0.11 -0.26 -0.03 -0.33 0.02 0.00 0.03 4 1 -0.03 0.16 0.02 -0.05 0.25 0.07 0.01 -0.01 -0.03 5 6 0.00 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 6 6 -0.02 -0.06 -0.04 0.01 0.02 0.01 0.00 -0.01 0.00 7 1 0.09 0.18 0.58 -0.02 -0.06 -0.20 -0.02 0.03 0.08 8 1 0.12 0.61 -0.07 -0.08 -0.21 0.02 0.00 0.09 -0.01 9 6 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.03 -0.01 10 1 0.00 0.06 -0.03 -0.01 -0.02 0.01 0.03 0.10 -0.06 11 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 -0.02 -0.02 12 1 -0.02 -0.05 -0.06 0.02 0.08 0.10 -0.15 0.32 0.40 13 1 0.09 -0.11 0.03 -0.09 0.15 -0.05 -0.09 0.40 -0.16 14 1 0.05 0.04 0.09 -0.07 -0.07 -0.08 -0.17 -0.32 0.07 15 6 -0.01 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 16 1 0.19 -0.06 -0.10 0.44 -0.09 -0.12 0.03 0.00 0.00 17 1 -0.04 0.12 -0.14 0.11 0.29 -0.17 -0.01 0.00 -0.01 18 1 0.04 -0.13 0.00 -0.01 -0.20 0.24 0.01 -0.03 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.02 21 1 0.00 0.00 -0.01 0.04 -0.13 -0.11 -0.15 0.43 0.37 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1493.1075 1498.3565 1498.6865 Red. masses -- 1.0758 1.0588 1.0517 Frc consts -- 1.4131 1.4005 1.3918 IR Inten -- 5.9505 5.6601 2.4908 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.06 0.00 0.20 -0.29 -0.04 -0.41 -0.28 0.01 2 6 0.00 0.01 0.00 0.01 -0.01 0.03 0.02 0.03 -0.01 3 1 0.04 -0.01 -0.05 -0.41 -0.02 -0.32 0.14 -0.05 -0.23 4 1 -0.01 -0.03 0.08 -0.05 0.42 -0.19 -0.06 -0.12 0.43 5 6 0.00 0.01 0.00 0.04 0.00 0.03 0.03 0.00 -0.01 6 6 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 7 1 -0.06 -0.03 -0.12 0.03 -0.01 -0.01 0.02 0.02 0.09 8 1 -0.03 -0.13 0.01 -0.02 -0.03 0.00 0.06 0.08 -0.02 9 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.08 0.08 -0.05 0.02 0.02 -0.01 -0.05 0.01 0.01 11 6 -0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.02 -0.22 -0.28 0.08 -0.05 -0.06 0.00 0.04 0.05 13 1 0.10 -0.34 0.13 -0.08 -0.01 0.03 -0.02 0.07 -0.02 14 1 0.14 0.19 0.06 0.00 0.05 -0.12 -0.03 -0.04 -0.02 15 6 -0.02 -0.01 0.00 0.02 0.00 -0.02 0.01 -0.03 -0.01 16 1 0.15 -0.05 -0.09 -0.34 0.10 0.15 -0.28 -0.02 -0.10 17 1 0.12 0.17 -0.04 -0.07 -0.26 0.18 0.28 0.08 0.20 18 1 -0.04 0.00 0.13 0.00 0.14 -0.18 -0.14 0.43 0.07 19 8 0.03 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 21 1 -0.18 0.52 0.45 -0.05 0.14 0.12 0.01 -0.02 -0.03 22 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1504.0651 1523.3964 2979.4344 Red. masses -- 1.0547 1.0572 1.0762 Frc consts -- 1.4058 1.4456 5.6285 IR Inten -- 6.5168 8.8564 7.0099 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.09 -0.01 0.36 0.18 -0.02 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 3 1 -0.07 -0.01 -0.09 -0.14 0.05 0.16 0.00 0.00 0.00 4 1 -0.02 0.07 0.01 0.05 0.10 -0.37 0.00 0.00 0.00 5 6 0.01 0.00 0.01 -0.02 -0.04 0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.05 -0.10 0.06 0.01 0.04 0.00 0.00 0.00 8 1 -0.05 -0.08 0.01 -0.04 0.04 0.00 -0.01 0.00 -0.05 9 6 0.01 0.03 -0.03 0.00 0.01 -0.01 -0.02 -0.03 -0.07 10 1 -0.08 -0.10 0.03 -0.05 -0.02 0.01 0.25 0.28 0.92 11 6 -0.02 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.42 0.09 0.12 -0.03 0.01 0.02 -0.01 0.02 -0.02 13 1 0.48 -0.17 -0.05 0.04 0.01 -0.01 -0.01 -0.02 -0.04 14 1 0.12 -0.12 0.64 0.00 -0.02 0.05 0.02 -0.02 0.00 15 6 0.00 0.00 -0.01 -0.01 -0.03 -0.02 0.00 0.00 0.00 16 1 -0.04 0.03 0.05 -0.06 -0.09 -0.25 0.00 0.01 0.00 17 1 -0.03 -0.06 0.03 0.42 0.29 0.13 0.01 -0.01 -0.01 18 1 0.01 -0.01 -0.03 -0.19 0.39 0.29 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.05 -0.04 0.02 -0.04 -0.04 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3052.2153 3057.6117 3060.2842 Red. masses -- 1.0354 1.0380 1.0480 Frc consts -- 5.6832 5.7178 5.7829 IR Inten -- 12.4201 8.5772 15.9916 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.08 -0.08 0.54 -0.02 0.02 -0.10 2 6 0.00 0.00 0.00 0.02 -0.03 -0.02 -0.01 0.01 0.00 3 1 0.00 0.00 0.00 0.09 0.54 -0.13 -0.02 -0.10 0.03 4 1 0.00 0.00 0.00 -0.45 -0.12 -0.12 0.10 0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.01 0.02 0.01 0.01 0.04 0.02 7 1 -0.01 -0.06 0.03 -0.04 -0.25 0.10 -0.07 -0.48 0.19 8 1 -0.01 0.00 -0.05 -0.02 0.00 -0.24 -0.04 -0.01 -0.45 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 11 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.46 -0.40 0.00 -0.01 0.01 0.00 -0.03 0.02 13 1 0.10 0.22 0.56 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 14 1 0.38 -0.29 -0.14 -0.02 0.01 0.01 -0.04 0.03 0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.03 16 1 0.00 0.01 0.00 -0.01 -0.09 0.03 0.05 0.48 -0.15 17 1 0.00 0.00 0.00 -0.04 0.03 0.03 0.18 -0.17 -0.15 18 1 -0.01 0.00 0.00 0.07 0.02 0.01 -0.36 -0.11 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3065.4842 3114.2706 3131.5186 Red. masses -- 1.0456 1.1041 1.1028 Frc consts -- 5.7889 6.3091 6.3719 IR Inten -- 19.4363 4.6379 16.1786 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.03 0.21 -0.01 0.01 -0.09 0.01 0.00 0.04 2 6 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 0.03 0.19 -0.05 0.01 0.07 -0.02 -0.01 -0.03 0.01 4 1 -0.18 -0.05 -0.05 -0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.05 -0.08 0.00 -0.01 0.01 7 1 0.06 0.40 -0.16 -0.09 -0.61 0.23 0.01 0.07 -0.02 8 1 0.04 0.01 0.41 0.07 0.03 0.73 0.00 0.00 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.01 0.03 -0.01 -0.02 -0.05 11 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.03 0.09 12 1 0.00 0.01 -0.01 -0.01 0.06 -0.05 -0.06 0.56 -0.47 13 1 0.01 0.01 0.02 -0.01 -0.02 -0.06 -0.11 -0.26 -0.59 14 1 0.02 -0.02 -0.01 -0.03 0.02 0.01 -0.07 0.05 0.04 15 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 0.47 -0.15 0.00 0.03 -0.01 0.00 -0.02 0.01 17 1 0.19 -0.19 -0.16 -0.01 0.01 0.01 0.00 0.00 0.00 18 1 -0.38 -0.12 -0.06 0.05 0.01 0.01 -0.03 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3135.5578 3138.8112 3140.3837 Red. masses -- 1.1019 1.1024 1.1027 Frc consts -- 6.3832 6.3988 6.4074 IR Inten -- 5.3646 23.4761 16.4602 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.04 0.33 0.09 -0.07 0.60 0.01 -0.01 0.09 2 6 0.01 0.04 -0.03 -0.01 0.04 -0.06 0.00 0.00 -0.01 3 1 -0.07 -0.45 0.10 -0.08 -0.50 0.11 -0.01 -0.05 0.01 4 1 -0.14 -0.03 -0.04 0.10 0.04 0.01 0.04 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 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 -0.01 -0.09 0.03 0.00 -0.05 0.02 8 1 0.00 0.00 0.01 0.01 0.00 0.09 0.00 0.00 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.07 0.04 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.20 0.19 13 1 0.00 -0.01 -0.01 0.02 0.04 0.09 -0.08 -0.15 -0.38 14 1 0.01 -0.01 0.00 -0.10 0.07 0.03 0.66 -0.48 -0.22 15 6 -0.04 -0.06 0.00 0.03 0.04 0.00 0.01 0.01 0.00 16 1 0.05 0.50 -0.16 -0.04 -0.35 0.11 -0.01 -0.06 0.02 17 1 -0.10 0.07 0.08 0.06 -0.05 -0.05 0.00 0.00 0.00 18 1 0.55 0.16 0.10 -0.36 -0.10 -0.06 -0.07 -0.02 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3146.2490 3158.0327 3652.9180 Red. masses -- 1.1028 1.1004 1.0680 Frc consts -- 6.4321 6.4658 8.3963 IR Inten -- 21.4247 17.4909 204.4567 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.06 0.34 0.00 0.00 0.02 0.00 0.00 0.00 2 6 -0.07 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.05 0.36 -0.09 0.00 0.02 -0.01 0.00 0.00 0.00 4 1 0.78 0.20 0.19 0.05 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -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 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.02 0.00 -0.07 0.05 0.03 0.00 0.00 0.00 16 1 0.02 0.15 -0.05 -0.03 -0.18 0.07 0.00 0.00 0.00 17 1 -0.06 0.05 0.05 0.53 -0.52 -0.47 0.00 0.00 0.00 18 1 0.13 0.04 0.02 0.38 0.13 0.08 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.90 -0.10 0.41 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 796.447791507.988041819.47260 X 0.99995 -0.00780 -0.00561 Y 0.00792 0.99973 0.02181 Z 0.00544 -0.02185 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10875 0.05744 0.04760 Rotational constants (GHZ): 2.26599 1.19679 0.99190 Zero-point vibrational energy 496830.2 (Joules/Mol) 118.74528 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.03 136.22 271.73 291.65 321.42 (Kelvin) 341.28 348.84 402.65 435.66 463.61 530.70 586.62 596.43 675.49 744.10 815.38 927.98 1113.84 1207.94 1226.20 1310.97 1321.03 1368.90 1414.13 1460.38 1488.58 1517.70 1559.86 1581.26 1691.08 1741.33 1797.12 1824.55 1886.60 1944.47 2000.92 2027.74 2031.34 2052.98 2103.89 2132.50 2141.32 2148.25 2155.80 2156.27 2164.01 2191.82 4286.74 4391.45 4399.22 4403.06 4410.54 4480.74 4505.55 4511.36 4516.04 4518.31 4526.74 4543.70 5255.73 Zero-point correction= 0.189233 (Hartree/Particle) Thermal correction to Energy= 0.199927 Thermal correction to Enthalpy= 0.200872 Thermal correction to Gibbs Free Energy= 0.153462 Sum of electronic and zero-point Energies= -461.825700 Sum of electronic and thermal Energies= -461.815005 Sum of electronic and thermal Enthalpies= -461.814061 Sum of electronic and thermal Free Energies= -461.861471 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.456 40.235 99.782 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.170 Vibrational 123.679 34.274 28.664 Vibration 1 0.599 1.966 4.015 Vibration 2 0.603 1.953 3.561 Vibration 3 0.633 1.855 2.239 Vibration 4 0.639 1.836 2.108 Vibration 5 0.649 1.805 1.931 Vibration 6 0.656 1.784 1.824 Vibration 7 0.659 1.775 1.785 Vibration 8 0.680 1.711 1.535 Vibration 9 0.694 1.668 1.401 Vibration 10 0.707 1.631 1.299 Vibration 11 0.741 1.536 1.085 Vibration 12 0.772 1.453 0.935 Vibration 13 0.778 1.439 0.911 Vibration 14 0.827 1.318 0.739 Vibration 15 0.872 1.212 0.617 Vibration 16 0.923 1.103 0.511 Q Log10(Q) Ln(Q) Total Bot 0.258516D-70 -70.587513 -162.533755 Total V=0 0.283973D+17 16.453278 37.885072 Vib (Bot) 0.404766D-84 -84.392796 -194.321593 Vib (Bot) 1 0.274488D+01 0.438523 1.009737 Vib (Bot) 2 0.216981D+01 0.336422 0.774640 Vib (Bot) 3 0.106014D+01 0.025364 0.058403 Vib (Bot) 4 0.982656D+00 -0.007599 -0.017497 Vib (Bot) 5 0.884152D+00 -0.053473 -0.123127 Vib (Bot) 6 0.827694D+00 -0.082130 -0.189112 Vib (Bot) 7 0.807820D+00 -0.092685 -0.213416 Vib (Bot) 8 0.687047D+00 -0.163013 -0.375352 Vib (Bot) 9 0.627068D+00 -0.202686 -0.466701 Vib (Bot) 10 0.582609D+00 -0.234623 -0.540239 Vib (Bot) 11 0.493963D+00 -0.306305 -0.705294 Vib (Bot) 12 0.434670D+00 -0.361841 -0.833169 Vib (Bot) 13 0.425337D+00 -0.371267 -0.854874 Vib (Bot) 14 0.359424D+00 -0.444392 -1.023251 Vib (Bot) 15 0.312911D+00 -0.504579 -1.161836 Vib (Bot) 16 0.272454D+00 -0.564706 -1.300285 Vib (V=0) 0.444626D+03 2.647995 6.097233 Vib (V=0) 1 0.329005D+01 0.517202 1.190902 Vib (V=0) 2 0.272667D+01 0.435633 1.003083 Vib (V=0) 3 0.167214D+01 0.223271 0.514101 Vib (V=0) 4 0.160255D+01 0.204811 0.471595 Vib (V=0) 5 0.151574D+01 0.180624 0.415903 Vib (V=0) 6 0.146699D+01 0.166428 0.383215 Vib (V=0) 7 0.145004D+01 0.161380 0.371590 Vib (V=0) 8 0.134973D+01 0.130246 0.299902 Vib (V=0) 9 0.130201D+01 0.114613 0.263906 Vib (V=0) 10 0.126775D+01 0.103032 0.237240 Vib (V=0) 11 0.120285D+01 0.080212 0.184695 Vib (V=0) 12 0.116252D+01 0.065402 0.150593 Vib (V=0) 13 0.115644D+01 0.063122 0.145345 Vib (V=0) 14 0.111578D+01 0.047579 0.109554 Vib (V=0) 15 0.108984D+01 0.037363 0.086033 Vib (V=0) 16 0.106941D+01 0.029146 0.067110 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.529172D+06 5.723597 13.179069 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001419 -0.000000156 0.000002308 2 6 -0.000002228 -0.000000591 -0.000001253 3 1 0.000000072 -0.000001371 0.000001661 4 1 -0.000002770 0.000001230 0.000002038 5 6 -0.000005205 -0.000000345 0.000005138 6 6 0.000009511 -0.000002184 -0.000001168 7 1 -0.000000969 0.000000080 -0.000000213 8 1 0.000002025 0.000000512 0.000001138 9 6 -0.000010224 -0.000004570 0.000006511 10 1 0.000002109 0.000000918 -0.000002320 11 6 0.000004840 0.000001519 -0.000000472 12 1 -0.000000623 0.000000008 -0.000000603 13 1 0.000000243 -0.000000204 -0.000000483 14 1 0.000001389 0.000000451 -0.000000390 15 6 -0.000000944 -0.000004744 -0.000004188 16 1 -0.000000478 -0.000000369 0.000001223 17 1 -0.000001908 0.000001427 -0.000004729 18 1 -0.000000054 -0.000001419 -0.000000963 19 8 0.000009313 -0.000002356 -0.000004768 20 8 -0.000010552 0.000008440 -0.000002088 21 1 0.000003037 0.000004199 0.000005145 22 8 0.000004837 -0.000000475 -0.000001521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010552 RMS 0.000003593 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014150 RMS 0.000003284 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 --- 0.00148 0.00249 0.00288 0.00325 0.00581 Eigenvalues --- 0.01814 0.03203 0.03486 0.03622 0.03913 Eigenvalues --- 0.04406 0.04420 0.04477 0.04487 0.04512 Eigenvalues --- 0.04592 0.04788 0.05446 0.06884 0.07325 Eigenvalues --- 0.07625 0.07957 0.11035 0.12151 0.12359 Eigenvalues --- 0.12595 0.12932 0.13513 0.14007 0.14419 Eigenvalues --- 0.15067 0.15264 0.16648 0.18626 0.19019 Eigenvalues --- 0.19816 0.21334 0.24379 0.24811 0.27397 Eigenvalues --- 0.28693 0.29291 0.30933 0.32623 0.33683 Eigenvalues --- 0.34035 0.34056 0.34076 0.34218 0.34258 Eigenvalues --- 0.34348 0.34504 0.34755 0.34864 0.35141 Eigenvalues --- 0.36340 0.38552 0.44196 0.47835 0.57199 Angle between quadratic step and forces= 81.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020340 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 2.05898 0.00000 0.00000 -0.00001 -0.00001 2.05898 R2 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R3 2.05695 0.00000 0.00000 -0.00001 -0.00001 2.05694 R4 2.88564 -0.00001 0.00000 -0.00001 -0.00001 2.88563 R5 2.90567 -0.00001 0.00000 -0.00004 -0.00004 2.90563 R6 2.87848 -0.00001 0.00000 -0.00003 -0.00003 2.87845 R7 2.70332 0.00001 0.00000 0.00003 0.00003 2.70335 R8 2.06265 0.00000 0.00000 0.00000 0.00000 2.06264 R9 2.06169 0.00000 0.00000 -0.00001 -0.00001 2.06168 R10 2.95726 0.00000 0.00000 0.00002 0.00002 2.95727 R11 2.07740 0.00000 0.00000 -0.00001 -0.00001 2.07739 R12 2.87577 -0.00001 0.00000 -0.00003 -0.00003 2.87574 R13 2.57713 0.00000 0.00000 0.00000 0.00000 2.57713 R14 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R15 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R16 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R17 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R18 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R19 2.05779 0.00000 0.00000 0.00000 0.00000 2.05778 R20 2.68597 0.00001 0.00000 0.00003 0.00003 2.68600 R21 1.83595 0.00000 0.00000 -0.00001 -0.00001 1.83594 A1 1.89645 0.00000 0.00000 0.00001 0.00001 1.89646 A2 1.89480 0.00000 0.00000 0.00002 0.00002 1.89482 A3 1.92889 0.00000 0.00000 0.00001 0.00001 1.92890 A4 1.89809 0.00000 0.00000 0.00000 0.00000 1.89810 A5 1.92521 0.00000 0.00000 -0.00001 -0.00001 1.92520 A6 1.91974 0.00000 0.00000 -0.00003 -0.00003 1.91970 A7 1.88014 0.00000 0.00000 -0.00003 -0.00003 1.88012 A8 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A9 1.78319 0.00000 0.00000 0.00000 0.00000 1.78319 A10 1.96515 0.00000 0.00000 0.00000 0.00000 1.96514 A11 1.95617 0.00000 0.00000 0.00002 0.00002 1.95619 A12 1.94463 0.00000 0.00000 0.00001 0.00001 1.94464 A13 1.89051 0.00000 0.00000 0.00001 0.00001 1.89053 A14 1.90936 0.00000 0.00000 -0.00001 -0.00001 1.90935 A15 2.07110 -0.00001 0.00000 -0.00002 -0.00002 2.07107 A16 1.87223 0.00000 0.00000 0.00000 0.00000 1.87223 A17 1.83493 0.00000 0.00000 0.00000 0.00000 1.83493 A18 1.87593 0.00000 0.00000 0.00002 0.00002 1.87595 A19 1.86415 0.00000 0.00000 -0.00001 -0.00001 1.86414 A20 1.93728 0.00000 0.00000 0.00002 0.00002 1.93730 A21 1.84167 0.00000 0.00000 -0.00006 -0.00006 1.84161 A22 1.94090 0.00000 0.00000 0.00003 0.00003 1.94093 A23 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A24 1.96505 0.00000 0.00000 0.00002 0.00002 1.96507 A25 1.92793 0.00000 0.00000 0.00001 0.00001 1.92794 A26 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A27 1.92278 0.00000 0.00000 -0.00001 -0.00001 1.92277 A28 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A29 1.89189 0.00000 0.00000 0.00000 0.00000 1.89188 A30 1.89278 0.00000 0.00000 0.00000 0.00000 1.89278 A31 1.91682 0.00000 0.00000 0.00003 0.00003 1.91685 A32 1.95693 -0.00001 0.00000 -0.00007 -0.00007 1.95686 A33 1.91297 0.00000 0.00000 0.00001 0.00001 1.91298 A34 1.89938 0.00000 0.00000 0.00002 0.00002 1.89940 A35 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A36 1.88058 0.00000 0.00000 0.00001 0.00001 1.88059 A37 1.94225 0.00001 0.00000 0.00003 0.00003 1.94228 A38 1.76629 0.00001 0.00000 0.00005 0.00005 1.76634 D1 1.08773 0.00000 0.00000 -0.00027 -0.00027 1.08745 D2 -3.04451 0.00000 0.00000 -0.00029 -0.00029 -3.04480 D3 -0.97535 0.00000 0.00000 -0.00028 -0.00028 -0.97563 D4 -1.00980 0.00000 0.00000 -0.00029 -0.00029 -1.01009 D5 1.14115 0.00000 0.00000 -0.00031 -0.00031 1.14084 D6 -3.07288 0.00000 0.00000 -0.00030 -0.00030 -3.07318 D7 -3.10351 0.00000 0.00000 -0.00027 -0.00027 -3.10378 D8 -0.95256 0.00000 0.00000 -0.00029 -0.00029 -0.95284 D9 1.11660 0.00000 0.00000 -0.00027 -0.00027 1.11632 D10 1.15838 0.00000 0.00000 -0.00019 -0.00019 1.15818 D11 -0.87710 0.00000 0.00000 -0.00020 -0.00020 -0.87730 D12 -3.03685 0.00000 0.00000 -0.00020 -0.00020 -3.03705 D13 -0.96775 0.00000 0.00000 -0.00017 -0.00017 -0.96793 D14 -3.00323 0.00000 0.00000 -0.00018 -0.00018 -3.00341 D15 1.12020 0.00000 0.00000 -0.00018 -0.00018 1.12003 D16 3.10654 0.00000 0.00000 -0.00020 -0.00020 3.10634 D17 1.07106 0.00000 0.00000 -0.00021 -0.00021 1.07086 D18 -1.08869 0.00000 0.00000 -0.00020 -0.00020 -1.08889 D19 -1.05088 0.00000 0.00000 -0.00040 -0.00040 -1.05128 D20 3.11831 0.00000 0.00000 -0.00039 -0.00039 3.11792 D21 1.03068 0.00000 0.00000 -0.00037 -0.00037 1.03030 D22 1.04972 0.00000 0.00000 -0.00043 -0.00043 1.04929 D23 -1.06427 0.00000 0.00000 -0.00043 -0.00043 -1.06470 D24 3.13128 0.00000 0.00000 -0.00041 -0.00041 3.13087 D25 -3.01840 0.00000 0.00000 -0.00040 -0.00040 -3.01880 D26 1.15079 0.00000 0.00000 -0.00040 -0.00040 1.15039 D27 -0.93684 0.00000 0.00000 -0.00038 -0.00038 -0.93722 D28 -2.90543 0.00000 0.00000 -0.00008 -0.00008 -2.90551 D29 1.36958 0.00000 0.00000 -0.00006 -0.00006 1.36952 D30 -0.85036 0.00000 0.00000 -0.00008 -0.00008 -0.85044 D31 -0.65746 0.00000 0.00000 0.00019 0.00019 -0.65728 D32 -2.77590 0.00000 0.00000 0.00015 0.00015 -2.77575 D33 1.37363 0.00000 0.00000 0.00015 0.00015 1.37378 D34 1.45892 0.00000 0.00000 0.00019 0.00019 1.45911 D35 -0.65952 0.00000 0.00000 0.00015 0.00015 -0.65937 D36 -2.79317 0.00000 0.00000 0.00016 0.00016 -2.79301 D37 -2.83361 0.00000 0.00000 0.00020 0.00020 -2.83340 D38 1.33114 0.00000 0.00000 0.00016 0.00016 1.33130 D39 -0.80251 0.00000 0.00000 0.00017 0.00017 -0.80234 D40 1.15819 0.00000 0.00000 0.00000 0.00000 1.15819 D41 -0.94467 0.00000 0.00000 -0.00001 -0.00001 -0.94468 D42 -3.03532 0.00000 0.00000 -0.00001 -0.00001 -3.03533 D43 -0.91457 0.00000 0.00000 -0.00002 -0.00002 -0.91459 D44 -3.01744 0.00000 0.00000 -0.00002 -0.00002 -3.01746 D45 1.17510 0.00000 0.00000 -0.00002 -0.00002 1.17508 D46 -3.06478 0.00000 0.00000 -0.00006 -0.00006 -3.06484 D47 1.11554 0.00000 0.00000 -0.00006 -0.00006 1.11548 D48 -0.97511 0.00000 0.00000 -0.00006 -0.00006 -0.97517 D49 -1.53664 0.00000 0.00000 0.00015 0.00015 -1.53648 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-4.264310D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.527 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5376 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5232 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4305 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.091 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5649 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0993 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5218 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3638 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0902 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0889 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0905 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0869 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4214 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9715 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6586 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.564 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5171 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7528 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3065 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9927 -DE/DX = 0.0 ! ! A7 A(2,5,6) 107.7243 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.285 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.1691 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.5945 -DE/DX = 0.0 ! ! A11 A(6,5,19) 112.0805 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.4191 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.3183 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.398 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.6651 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2709 -DE/DX = 0.0 ! ! A17 A(7,6,9) 105.1336 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.4831 -DE/DX = 0.0 ! ! A19 A(6,9,10) 106.8081 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.9982 -DE/DX = 0.0 ! ! A21 A(6,9,22) 105.5202 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.2053 -DE/DX = 0.0 ! ! A23 A(10,9,22) 109.4119 -DE/DX = 0.0 ! ! A24 A(11,9,22) 112.5891 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.4622 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.4508 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.1671 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.8569 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.3972 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4482 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.8259 -DE/DX = 0.0 ! ! A32 A(5,15,17) 112.1236 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6051 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8267 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.627 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.7492 -DE/DX = 0.0 ! ! A37 A(5,19,20) 111.283 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.201 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 62.3222 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -174.4373 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -55.8833 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -57.8575 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 65.383 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -176.063 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -177.8181 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -54.5776 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 63.9764 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 66.3701 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -50.254 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -173.9987 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -55.4483 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -172.0724 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 64.1829 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.9915 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.3673 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.3774 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -60.211 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 178.6661 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 59.0535 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 60.1445 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.9784 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.409 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -172.9417 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 65.9354 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -53.6772 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -166.469 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 78.4713 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -48.7223 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -37.6698 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -159.0474 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 78.7034 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 83.59 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -37.7876 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -160.0368 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -162.3536 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 76.2688 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) -45.9804 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 66.3596 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -54.1259 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -173.9112 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -52.4009 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -172.8865 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 67.3282 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -175.5988 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 63.9157 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) -55.8696 -DE/DX = 0.0 ! ! D49 D(5,19,20,21) -88.0427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE374\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\31-Mar-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M016\\0,2\H,1.8615023349,-1.1392517583,-1.8772218821\C,2.010698 74,-1.2659548887,-0.8053820561\H,1.8493104649,-2.3135307885,-0.5523547 486\H,3.0390876006,-1.0023389945,-0.5651014198\C,1.0472481275,-0.37709 10487,-0.0221491221\C,-0.3838167343,-0.8287670155,-0.3572655468\H,-0.5 278125163,-1.8351511637,0.0400245155\H,-0.5007286105,-0.8883038826,-1. 4403476108\C,-1.584386899,0.0061162578,0.2000096182\H,-1.3026276004,0. 3320626494,1.2113755371\C,-2.8603603197,-0.8228289299,0.2243262455\H,- 2.7721857619,-1.6372456581,0.944004316\H,-3.0600414881,-1.2437096697,- 0.761387522\H,-3.7067618968,-0.2007551072,0.5112979458\C,1.3512242977, 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2,0.00000232,-0.00000484,-0.00000152,0.00000047,0.00000062,0.,0.000000 60,-0.00000024,0.00000020,0.00000048,-0.00000139,-0.00000045,0.0000003 9,0.00000094,0.00000474,0.00000419,0.00000048,0.00000037,-0.00000122,0 .00000191,-0.00000143,0.00000473,0.00000005,0.00000142,0.00000096,-0.0 0000931,0.00000236,0.00000477,0.00001055,-0.00000844,0.00000209,-0.000 00304,-0.00000420,-0.00000514,-0.00000484,0.00000047,0.00000152\\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 6 days 21 hours 50 minutes 9.4 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 31 17:24:45 2018.